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 1sto_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKPYQRQFIE FALNKQVLKF GEFTLKSGRK SPYFFNAGLF NTGRDLALLG DATA SEQUENCE RFYAEALVDS GIEFDLLFGP AYKGIPIATT TAVALAEHHD KDLPYCFNRK DATA SEQUENCE AAXXXXXGGS LVGSALQGRV MLVDDVITAG TAIRESMEII QAHGATLAGV DATA SEQUENCE LISLDRQERG RGEISAIQEV ERDYGCKVIS IITLKDLIAY LEEKPDMAEH DATA SEQUENCE LAAVRAYREE FGV 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 0.000 176.252 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 K N 4.196 124.496 120.400 -0.168 0.000 2.130 2 K HA 0.522 4.845 4.320 0.004 0.000 0.268 2 K C -1.810 174.646 176.600 -0.241 0.000 0.983 2 K CA -1.358 54.822 56.287 -0.180 0.000 0.893 2 K CB 1.223 33.591 32.500 -0.222 0.000 1.066 2 K HN 0.162 nan 8.250 nan 0.000 0.450 3 P HA -0.292 nan 4.420 nan 0.000 0.219 3 P C 0.861 178.199 177.300 0.063 0.000 1.158 3 P CA 1.664 64.779 63.100 0.025 0.000 0.895 3 P CB -0.201 31.561 31.700 0.103 0.000 0.792 4 Y N 0.253 120.648 120.300 0.157 0.000 2.207 4 Y HA -0.185 4.367 4.550 0.004 0.000 0.287 4 Y C 2.185 178.222 175.900 0.229 0.000 1.156 4 Y CA 1.064 59.327 58.100 0.271 0.000 1.182 4 Y CB -2.090 36.539 38.460 0.281 0.000 0.979 4 Y HN 0.044 nan 8.280 nan 0.000 0.521 5 Q N 0.564 120.054 119.800 -0.516 0.000 2.135 5 Q HA -0.200 4.142 4.340 0.004 0.000 0.204 5 Q C 2.367 178.321 176.000 -0.078 0.000 0.981 5 Q CA 1.777 57.400 55.803 -0.301 0.000 0.856 5 Q CB -0.314 28.174 28.738 -0.418 0.000 0.902 5 Q HN 0.535 nan 8.270 nan 0.000 0.425 6 R N 1.090 121.568 120.500 -0.037 0.000 2.070 6 R HA -0.185 4.158 4.340 0.004 0.000 0.233 6 R C 2.223 178.568 176.300 0.075 0.000 1.137 6 R CA 1.891 58.018 56.100 0.046 0.000 0.945 6 R CB 0.043 30.400 30.300 0.095 0.000 0.845 6 R HN 0.285 nan 8.270 nan 0.000 0.430 7 Q N -0.996 118.903 119.800 0.166 0.000 2.224 7 Q HA -0.135 4.208 4.340 0.004 0.000 0.203 7 Q C 1.780 177.885 176.000 0.175 0.000 0.970 7 Q CA 1.370 57.314 55.803 0.235 0.000 0.865 7 Q CB -0.240 28.709 28.738 0.352 0.000 0.922 7 Q HN 0.294 nan 8.270 nan 0.000 0.445 8 F N 1.740 121.579 119.950 -0.185 0.000 2.069 8 F HA -0.243 4.286 4.527 0.004 0.000 0.298 8 F C 1.795 177.482 175.800 -0.189 0.000 1.113 8 F CA 1.331 59.045 58.000 -0.475 0.000 1.214 8 F CB -0.073 38.575 39.000 -0.588 0.000 0.978 8 F HN -0.021 nan 8.300 nan 0.000 0.474 9 I N 0.170 120.669 120.570 -0.118 0.000 2.127 9 I HA -0.282 3.891 4.170 0.004 0.000 0.241 9 I C 2.278 178.215 176.117 -0.299 0.000 1.075 9 I CA 1.646 62.764 61.300 -0.304 0.000 1.334 9 I CB -1.496 36.119 38.000 -0.641 0.000 1.040 9 I HN 0.250 nan 8.210 nan 0.000 0.405 10 E N 0.944 121.038 120.200 -0.177 0.000 2.049 10 E HA -0.264 4.089 4.350 0.004 0.000 0.198 10 E C 2.155 178.781 176.600 0.044 0.000 1.007 10 E CA 1.640 58.032 56.400 -0.013 0.000 0.809 10 E CB -0.598 29.159 29.700 0.096 0.000 0.749 10 E HN 0.471 nan 8.360 nan 0.000 0.450 11 F N 1.950 121.824 119.950 -0.128 0.000 2.069 11 F HA -0.157 4.373 4.527 0.004 0.000 0.298 11 F C 2.326 178.044 175.800 -0.137 0.000 1.113 11 F CA 1.427 59.376 58.000 -0.085 0.000 1.214 11 F CB -0.938 38.001 39.000 -0.102 0.000 0.978 11 F HN -0.050 nan 8.300 nan 0.000 0.474 12 A N 1.152 123.561 122.820 -0.685 0.000 1.917 12 A HA -0.165 4.157 4.320 0.004 0.000 0.219 12 A C 2.248 179.569 177.584 -0.438 0.000 1.182 12 A CA 1.848 53.438 52.037 -0.745 0.000 0.633 12 A CB -1.263 17.348 19.000 -0.648 0.000 0.819 12 A HN 0.456 nan 8.150 nan 0.000 0.448 13 L N 0.594 121.665 121.223 -0.252 0.000 1.948 13 L HA -0.206 4.137 4.340 0.004 0.000 0.212 13 L C 2.098 178.904 176.870 -0.106 0.000 1.074 13 L CA 2.383 57.139 54.840 -0.140 0.000 0.753 13 L CB -1.953 40.093 42.059 -0.020 0.000 0.888 13 L HN 0.572 nan 8.230 nan 0.000 0.432 14 N N -0.803 117.876 118.700 -0.034 0.000 2.133 14 N HA -0.262 4.481 4.740 0.004 0.000 0.193 14 N C 1.593 177.083 175.510 -0.033 0.000 1.012 14 N CA 1.016 54.071 53.050 0.008 0.000 0.871 14 N CB -0.102 38.429 38.487 0.074 0.000 1.011 14 N HN 0.161 nan 8.380 nan 0.000 0.435 15 K N 0.868 121.211 120.400 -0.095 0.000 2.148 15 K HA -0.032 4.291 4.320 0.004 0.000 0.204 15 K C 0.740 177.194 176.600 -0.243 0.000 1.050 15 K CA 0.740 56.925 56.287 -0.170 0.000 0.942 15 K CB -0.102 32.211 32.500 -0.312 0.000 0.724 15 K HN 0.227 nan 8.250 nan 0.000 0.446 16 Q N -1.807 117.839 119.800 -0.256 0.000 2.431 16 Q HA -0.169 4.174 4.340 0.004 0.000 0.230 16 Q C 0.826 176.598 176.000 -0.380 0.000 0.701 16 Q CA 0.603 56.257 55.803 -0.249 0.000 1.290 16 Q CB -2.026 26.614 28.738 -0.163 0.000 1.362 16 Q HN 0.116 nan 8.270 nan 0.000 0.762 17 V N 0.002 119.571 119.914 -0.576 0.000 2.407 17 V HA -0.075 4.047 4.120 0.004 0.000 0.248 17 V C 0.885 176.571 176.094 -0.680 0.000 1.055 17 V CA 1.800 63.612 62.300 -0.814 0.000 1.049 17 V CB 0.030 31.039 31.823 -1.356 0.000 0.662 17 V HN 0.344 nan 8.190 nan 0.000 0.455 18 L N 1.749 122.661 121.223 -0.519 0.000 2.261 18 L HA 0.364 4.707 4.340 0.004 0.000 0.289 18 L C -0.028 176.616 176.870 -0.377 0.000 1.059 18 L CA 0.164 54.784 54.840 -0.366 0.000 0.816 18 L CB 0.576 42.470 42.059 -0.276 0.000 1.191 18 L HN 0.164 nan 8.230 nan 0.000 0.431 19 K N 3.795 123.951 120.400 -0.407 0.000 2.371 19 K HA 0.489 4.812 4.320 0.004 0.000 0.251 19 K C -1.624 174.805 176.600 -0.285 0.000 0.934 19 K CA -0.667 55.461 56.287 -0.266 0.000 0.798 19 K CB 1.989 34.409 32.500 -0.133 0.000 1.204 19 K HN 0.201 nan 8.250 nan 0.000 0.427 20 F N 1.454 121.495 119.950 0.152 0.000 2.402 20 F HA 0.472 5.002 4.527 0.005 0.000 0.355 20 F C 0.808 176.721 175.800 0.187 0.000 1.123 20 F CA -0.051 58.017 58.000 0.114 0.000 1.021 20 F CB 1.923 40.578 39.000 -0.576 0.000 1.160 20 F HN 0.794 nan 8.300 nan 0.000 0.451 21 G N 2.520 111.497 108.800 0.296 0.000 3.450 21 G HA2 0.312 4.274 3.960 0.004 0.000 0.147 21 G HA3 0.312 4.274 3.960 0.004 0.000 0.147 21 G C -0.949 173.769 174.900 -0.303 0.000 1.269 21 G CA -0.347 44.677 45.100 -0.128 0.000 1.388 21 G HN 0.430 nan 8.290 nan 0.000 0.731 22 E N 0.025 119.698 120.200 -0.879 0.000 2.665 22 E HA 0.387 4.739 4.350 0.004 0.000 0.396 22 E C -1.564 174.573 176.600 -0.770 0.000 1.050 22 E CA -0.491 55.576 56.400 -0.555 0.000 0.731 22 E CB -0.104 29.429 29.700 -0.279 0.000 1.568 22 E HN 0.169 nan 8.360 nan 0.000 0.385 23 F N 0.458 120.381 119.950 -0.044 0.000 2.410 23 F HA 0.625 5.154 4.527 0.004 0.000 0.324 23 F C 0.773 176.537 175.800 -0.061 0.000 1.093 23 F CA -0.830 57.113 58.000 -0.094 0.000 1.028 23 F CB 1.785 40.706 39.000 -0.131 0.000 1.309 23 F HN 0.019 nan 8.300 nan 0.000 0.499 24 T N 2.718 117.348 114.554 0.127 0.000 2.963 24 T HA 0.475 4.828 4.350 0.004 0.000 0.328 24 T C -0.208 174.543 174.700 0.086 0.000 1.048 24 T CA -0.657 61.483 62.100 0.067 0.000 1.033 24 T CB 0.166 69.047 68.868 0.022 0.000 1.010 24 T HN 0.327 nan 8.240 nan 0.000 0.469 25 L N 1.882 123.166 121.223 0.101 0.000 2.472 25 L HA 0.253 4.596 4.340 0.004 0.000 0.273 25 L C 2.107 179.021 176.870 0.073 0.000 1.254 25 L CA -0.328 54.581 54.840 0.115 0.000 0.823 25 L CB 0.327 42.420 42.059 0.058 0.000 1.096 25 L HN 0.525 nan 8.230 nan 0.000 0.521 26 K N 0.117 120.564 120.400 0.079 0.000 2.442 26 K HA -0.120 4.203 4.320 0.004 0.000 0.198 26 K C 1.909 178.529 176.600 0.034 0.000 1.042 26 K CA 1.110 57.429 56.287 0.054 0.000 0.958 26 K CB 0.079 32.614 32.500 0.057 0.000 0.766 26 K HN 0.790 nan 8.250 nan 0.000 0.474 27 S N -1.889 113.825 115.700 0.025 0.000 2.458 27 S HA 0.114 4.587 4.470 0.004 0.000 0.223 27 S C 1.445 176.053 174.600 0.014 0.000 1.019 27 S CA 0.634 58.842 58.200 0.014 0.000 0.937 27 S CB 0.532 63.729 63.200 -0.005 0.000 0.788 27 S HN 0.419 nan 8.310 nan 0.000 0.511 28 G N 1.114 109.923 108.800 0.015 0.000 2.231 28 G HA2 -0.179 3.784 3.960 0.004 0.000 0.206 28 G HA3 -0.179 3.784 3.960 0.004 0.000 0.206 28 G C 0.234 175.142 174.900 0.013 0.000 0.996 28 G CA -0.255 44.856 45.100 0.018 0.000 0.645 28 G HN 0.574 nan 8.290 nan 0.000 0.498 29 R N 0.057 120.546 120.500 -0.018 0.000 2.822 29 R HA 0.571 4.914 4.340 0.004 0.000 0.277 29 R C 0.030 176.339 176.300 0.014 0.000 1.102 29 R CA 0.114 56.183 56.100 -0.052 0.000 1.207 29 R CB 0.373 30.502 30.300 -0.285 0.000 1.139 29 R HN 0.080 nan 8.270 nan 0.000 0.557 30 K N 0.803 121.240 120.400 0.061 0.000 2.679 30 K HA 0.126 4.448 4.320 0.004 0.000 0.188 30 K C -0.737 175.931 176.600 0.113 0.000 1.055 30 K CA -0.100 56.238 56.287 0.085 0.000 1.006 30 K CB 1.259 33.809 32.500 0.084 0.000 1.317 30 K HN 0.477 nan 8.250 nan 0.000 0.584 31 S N 1.646 117.346 115.700 0.000 0.000 2.600 31 S HA 0.303 4.776 4.470 0.004 0.000 0.265 31 S C -1.699 172.848 174.600 -0.088 0.000 1.325 31 S CA -1.168 56.837 58.200 -0.326 0.000 1.002 31 S CB 0.612 63.446 63.200 -0.609 0.000 0.921 31 S HN 0.351 nan 8.310 nan 0.000 0.554 32 P HA 0.203 nan 4.420 nan 0.000 0.252 32 P C -0.811 176.773 177.300 0.472 0.000 1.218 32 P CA 0.374 63.595 63.100 0.202 0.000 0.807 32 P CB -0.194 31.676 31.700 0.283 0.000 1.072 33 Y N -2.058 118.386 120.300 0.239 0.000 2.553 33 Y HA 0.756 5.309 4.550 0.005 0.000 0.347 33 Y C -1.825 174.070 175.900 -0.010 0.000 1.019 33 Y CA -2.290 55.894 58.100 0.140 0.000 1.032 33 Y CB 0.869 39.264 38.460 -0.109 0.000 1.284 33 Y HN -0.290 nan 8.280 nan 0.000 0.466 34 F N 3.473 123.112 119.950 -0.518 0.000 2.578 34 F HA 0.638 5.167 4.527 0.004 0.000 0.311 34 F C -2.010 173.589 175.800 -0.335 0.000 1.094 34 F CA -1.640 55.937 58.000 -0.706 0.000 0.923 34 F CB 1.811 39.962 39.000 -1.414 0.000 1.230 34 F HN 0.610 nan 8.300 nan 0.000 0.450 35 F N 5.724 125.228 119.950 -0.742 0.000 2.467 35 F HA 0.472 5.001 4.527 0.004 0.000 0.336 35 F C -0.840 174.684 175.800 -0.460 0.000 1.123 35 F CA -0.464 57.272 58.000 -0.440 0.000 0.964 35 F CB 0.963 39.807 39.000 -0.259 0.000 1.136 35 F HN 0.427 nan 8.300 nan 0.000 0.447 36 N N 4.657 122.942 118.700 -0.692 0.000 2.752 36 N HA 0.265 5.007 4.740 0.004 0.000 0.260 36 N C 0.532 175.702 175.510 -0.566 0.000 1.562 36 N CA 0.350 53.162 53.050 -0.397 0.000 0.788 36 N CB 0.938 39.383 38.487 -0.071 0.000 1.192 36 N HN 0.741 nan 8.380 nan 0.000 0.503 37 A N 0.924 123.446 122.820 -0.497 0.000 2.117 37 A HA -0.179 4.143 4.320 0.004 0.000 0.224 37 A C 1.999 179.512 177.584 -0.118 0.000 1.167 37 A CA 2.080 54.011 52.037 -0.178 0.000 0.664 37 A CB -0.998 18.215 19.000 0.355 0.000 0.811 37 A HN 0.582 nan 8.150 nan 0.000 0.470 38 G N -0.733 107.987 108.800 -0.134 0.000 2.479 38 G HA2 -0.090 3.872 3.960 0.004 0.000 0.220 38 G HA3 -0.090 3.872 3.960 0.004 0.000 0.220 38 G C 1.074 175.879 174.900 -0.157 0.000 1.115 38 G CA 0.761 45.812 45.100 -0.082 0.000 0.757 38 G HN 0.468 nan 8.290 nan 0.000 0.560 39 L N 0.526 121.526 121.223 -0.371 0.000 2.693 39 L HA 0.245 4.588 4.340 0.004 0.000 0.242 39 L C -0.110 176.514 176.870 -0.409 0.000 1.157 39 L CA 0.297 54.900 54.840 -0.396 0.000 0.929 39 L CB -0.654 41.107 42.059 -0.497 0.000 1.103 39 L HN 0.074 nan 8.230 nan 0.000 0.430 40 F N 1.508 121.407 119.950 -0.085 0.000 2.359 40 F HA 0.205 4.735 4.527 0.004 0.000 0.355 40 F C 1.000 176.802 175.800 0.003 0.000 1.132 40 F CA -1.120 56.871 58.000 -0.015 0.000 1.246 40 F CB -0.017 38.998 39.000 0.024 0.000 1.569 40 F HN 0.166 nan 8.300 nan 0.000 0.561 41 N N -0.681 118.106 118.700 0.145 0.000 2.291 41 N HA 0.170 4.913 4.740 0.004 0.000 0.244 41 N C -0.165 175.383 175.510 0.065 0.000 1.216 41 N CA -0.122 52.972 53.050 0.073 0.000 0.879 41 N CB 0.627 39.124 38.487 0.017 0.000 1.167 41 N HN 0.175 nan 8.380 nan 0.000 0.515 42 T N -1.964 112.648 114.554 0.096 0.000 2.864 42 T HA 0.555 4.908 4.350 0.004 0.000 0.299 42 T C 1.112 175.852 174.700 0.066 0.000 1.166 42 T CA -0.340 61.803 62.100 0.071 0.000 1.007 42 T CB 1.615 70.528 68.868 0.075 0.000 1.219 42 T HN 0.090 nan 8.240 nan 0.000 0.506 43 G N 0.922 109.745 108.800 0.037 0.000 2.514 43 G HA2 -0.234 3.729 3.960 0.004 0.000 0.217 43 G HA3 -0.234 3.729 3.960 0.004 0.000 0.217 43 G C 1.425 176.335 174.900 0.017 0.000 1.198 43 G CA 1.475 46.586 45.100 0.020 0.000 0.780 43 G HN 0.679 nan 8.290 nan 0.000 0.565 44 R N 0.473 120.985 120.500 0.021 0.000 2.103 44 R HA -0.118 4.224 4.340 0.004 0.000 0.242 44 R C 2.221 178.530 176.300 0.015 0.000 1.142 44 R CA 2.054 58.156 56.100 0.002 0.000 0.960 44 R CB -0.300 30.008 30.300 0.012 0.000 0.858 44 R HN 0.313 nan 8.270 nan 0.000 0.439 45 D N 0.206 120.676 120.400 0.117 0.000 2.144 45 D HA -0.167 4.476 4.640 0.004 0.000 0.199 45 D C 1.783 178.147 176.300 0.106 0.000 0.984 45 D CA 0.871 55.017 54.000 0.244 0.000 0.834 45 D CB -0.183 40.901 40.800 0.474 0.000 0.955 45 D HN 0.187 nan 8.370 nan 0.000 0.465 46 L N 0.856 122.119 121.223 0.067 0.000 2.141 46 L HA -0.008 4.334 4.340 0.004 0.000 0.209 46 L C 2.320 179.170 176.870 -0.033 0.000 1.094 46 L CA 0.950 55.795 54.840 0.009 0.000 0.763 46 L CB -0.922 41.143 42.059 0.010 0.000 0.908 46 L HN -0.052 nan 8.230 nan 0.000 0.437 47 A N -1.181 121.613 122.820 -0.043 0.000 1.873 47 A HA -0.141 4.182 4.320 0.004 0.000 0.215 47 A C 2.133 179.637 177.584 -0.134 0.000 1.186 47 A CA 1.292 53.288 52.037 -0.069 0.000 0.616 47 A CB -0.680 18.285 19.000 -0.058 0.000 0.823 47 A HN 0.270 nan 8.150 nan 0.000 0.442 48 L N -0.749 120.341 121.223 -0.223 0.000 1.994 48 L HA -0.134 4.209 4.340 0.004 0.000 0.208 48 L C 2.472 179.199 176.870 -0.239 0.000 1.071 48 L CA 1.847 56.429 54.840 -0.429 0.000 0.745 48 L CB -1.437 40.212 42.059 -0.683 0.000 0.892 48 L HN 0.441 nan 8.230 nan 0.000 0.431 49 L N 0.362 121.591 121.223 0.010 0.000 2.034 49 L HA -0.191 4.152 4.340 0.004 0.000 0.217 49 L C 2.200 179.249 176.870 0.298 0.000 1.077 49 L CA 2.349 57.372 54.840 0.304 0.000 0.769 49 L CB -1.406 40.633 42.059 -0.033 0.000 0.890 49 L HN 0.322 nan 8.230 nan 0.000 0.435 50 G N -1.941 106.895 108.800 0.060 0.000 2.650 50 G HA2 -0.152 3.811 3.960 0.004 0.000 0.214 50 G HA3 -0.152 3.811 3.960 0.004 0.000 0.214 50 G C 1.727 176.669 174.900 0.071 0.000 1.136 50 G CA 0.395 45.521 45.100 0.044 0.000 0.789 50 G HN 0.387 nan 8.290 nan 0.000 0.536 51 R N -1.079 119.388 120.500 -0.054 0.000 2.161 51 R HA 0.187 4.529 4.340 0.004 0.000 0.213 51 R C 1.840 178.064 176.300 -0.126 0.000 1.055 51 R CA 0.378 56.361 56.100 -0.194 0.000 0.996 51 R CB -0.145 29.853 30.300 -0.503 0.000 0.901 51 R HN 0.345 nan 8.270 nan 0.000 0.456 52 F N -1.150 118.874 119.950 0.124 0.000 2.149 52 F HA -0.056 4.474 4.527 0.004 0.000 0.294 52 F C 1.682 177.498 175.800 0.027 0.000 1.095 52 F CA 0.814 58.890 58.000 0.127 0.000 1.276 52 F CB -0.706 38.521 39.000 0.378 0.000 1.023 52 F HN -0.070 nan 8.300 nan 0.000 0.480 53 Y N 0.257 120.657 120.300 0.167 0.000 2.128 53 Y HA -0.217 4.335 4.550 0.004 0.000 0.284 53 Y C 2.568 178.442 175.900 -0.044 0.000 1.154 53 Y CA 1.225 59.343 58.100 0.029 0.000 1.149 53 Y CB -1.207 37.280 38.460 0.045 0.000 0.976 53 Y HN 0.023 nan 8.280 nan 0.000 0.505 54 A N 0.044 122.950 122.820 0.143 0.000 1.908 54 A HA -0.207 4.115 4.320 0.004 0.000 0.218 54 A C 2.184 179.641 177.584 -0.211 0.000 1.181 54 A CA 1.813 53.865 52.037 0.024 0.000 0.627 54 A CB -0.588 18.516 19.000 0.173 0.000 0.818 54 A HN 0.460 nan 8.150 nan 0.000 0.445 55 E N -0.245 119.819 120.200 -0.227 0.000 2.033 55 E HA -0.235 4.118 4.350 0.004 0.000 0.199 55 E C 2.291 178.593 176.600 -0.497 0.000 1.011 55 E CA 1.410 57.535 56.400 -0.458 0.000 0.815 55 E CB -0.454 28.831 29.700 -0.691 0.000 0.755 55 E HN 0.595 nan 8.360 nan 0.000 0.451 56 A N 0.805 123.346 122.820 -0.465 0.000 2.125 56 A HA -0.133 4.190 4.320 0.004 0.000 0.219 56 A C 2.065 179.548 177.584 -0.168 0.000 1.156 56 A CA 0.790 52.667 52.037 -0.268 0.000 0.671 56 A CB -0.279 18.615 19.000 -0.177 0.000 0.794 56 A HN 0.141 nan 8.150 nan 0.000 0.459 57 L N -0.904 120.217 121.223 -0.170 0.000 2.084 57 L HA 0.012 4.354 4.340 0.004 0.000 0.202 57 L C 2.444 179.287 176.870 -0.045 0.000 1.074 57 L CA 1.509 56.292 54.840 -0.095 0.000 0.757 57 L CB -0.591 41.436 42.059 -0.053 0.000 0.918 57 L HN 0.140 nan 8.230 nan 0.000 0.444 58 V N 0.166 119.993 119.914 -0.143 0.000 2.216 58 V HA -0.330 3.793 4.120 0.004 0.000 0.243 58 V C 2.151 178.191 176.094 -0.090 0.000 1.044 58 V CA 2.113 64.320 62.300 -0.155 0.000 0.995 58 V CB -0.776 30.816 31.823 -0.386 0.000 0.633 58 V HN 0.635 nan 8.190 nan 0.000 0.446 59 D N -0.256 120.070 120.400 -0.122 0.000 2.421 59 D HA -0.177 4.466 4.640 0.004 0.000 0.223 59 D C 2.048 178.350 176.300 0.003 0.000 0.979 59 D CA 1.229 55.209 54.000 -0.033 0.000 0.959 59 D CB -0.053 40.759 40.800 0.019 0.000 0.874 59 D HN 0.544 nan 8.370 nan 0.000 0.513 60 S N -1.428 114.266 115.700 -0.010 0.000 2.356 60 S HA 0.191 4.664 4.470 0.004 0.000 0.219 60 S C 2.057 176.673 174.600 0.027 0.000 1.036 60 S CA 1.122 59.327 58.200 0.008 0.000 0.965 60 S CB -0.229 62.967 63.200 -0.007 0.000 0.864 60 S HN 0.588 nan 8.310 nan 0.000 0.471 61 G N 0.673 109.499 108.800 0.044 0.000 2.194 61 G HA2 -0.165 3.797 3.960 0.004 0.000 0.236 61 G HA3 -0.165 3.797 3.960 0.004 0.000 0.236 61 G C 0.063 175.005 174.900 0.070 0.000 0.987 61 G CA 0.056 45.185 45.100 0.048 0.000 0.635 61 G HN 0.514 nan 8.290 nan 0.000 0.520 62 I N 1.907 122.533 120.570 0.093 0.000 3.112 62 I HA 0.358 4.530 4.170 0.004 0.000 0.284 62 I C 0.911 177.150 176.117 0.203 0.000 1.227 62 I CA -0.702 60.670 61.300 0.120 0.000 1.369 62 I CB 0.271 38.333 38.000 0.104 0.000 1.376 62 I HN 0.575 nan 8.210 nan 0.000 0.608 63 E N 3.054 123.369 120.200 0.192 0.000 2.238 63 E HA 0.731 5.083 4.350 0.004 0.000 0.267 63 E C -1.405 175.373 176.600 0.297 0.000 0.887 63 E CA -0.592 55.909 56.400 0.169 0.000 0.769 63 E CB 2.214 31.925 29.700 0.018 0.000 1.187 63 E HN 0.386 nan 8.360 nan 0.000 0.416 64 F N -0.677 119.279 119.950 0.009 0.000 2.686 64 F HA 0.481 5.011 4.527 0.004 0.000 0.311 64 F C -0.533 175.278 175.800 0.019 0.000 1.128 64 F CA -1.202 56.807 58.000 0.015 0.000 0.946 64 F CB 1.199 40.212 39.000 0.022 0.000 1.336 64 F HN 0.231 nan 8.300 nan 0.000 0.457 65 D N 0.652 121.135 120.400 0.139 0.000 2.449 65 D HA 0.270 4.912 4.640 0.004 0.000 0.210 65 D C -0.584 175.788 176.300 0.120 0.000 1.094 65 D CA 0.756 54.768 54.000 0.019 0.000 0.846 65 D CB 1.591 42.409 40.800 0.030 0.000 1.003 65 D HN 0.557 nan 8.370 nan 0.000 0.504 66 L N 0.201 121.607 121.223 0.305 0.000 2.591 66 L HA 0.341 4.683 4.340 0.004 0.000 0.257 66 L C -1.892 175.166 176.870 0.313 0.000 0.935 66 L CA -0.676 54.318 54.840 0.255 0.000 0.873 66 L CB 1.920 44.063 42.059 0.140 0.000 1.397 66 L HN -0.288 nan 8.230 nan 0.000 0.414 67 L N 3.182 124.568 121.223 0.271 0.000 2.379 67 L HA 0.549 4.891 4.340 0.004 0.000 0.269 67 L C -1.123 175.884 176.870 0.228 0.000 1.084 67 L CA -0.345 54.632 54.840 0.227 0.000 0.802 67 L CB 1.498 43.691 42.059 0.223 0.000 1.175 67 L HN 0.603 nan 8.230 nan 0.000 0.448 68 F N 0.740 120.717 119.950 0.045 0.000 2.573 68 F HA 0.646 5.175 4.527 0.003 0.000 0.316 68 F C -0.110 175.716 175.800 0.044 0.000 1.148 68 F CA -0.642 57.374 58.000 0.026 0.000 0.940 68 F CB 1.667 40.656 39.000 -0.018 0.000 1.214 68 F HN 0.299 nan 8.300 nan 0.000 0.448 69 G N 5.800 114.347 108.800 -0.421 0.000 2.422 69 G HA2 0.615 4.578 3.960 0.004 0.000 0.317 69 G HA3 0.615 4.578 3.960 0.004 0.000 0.317 69 G C -3.216 171.416 174.900 -0.447 0.000 1.210 69 G CA -1.836 43.124 45.100 -0.234 0.000 0.930 69 G HN 0.370 nan 8.290 nan 0.000 0.468 70 P HA 0.457 nan 4.420 nan 0.000 0.278 70 P C 0.872 178.148 177.300 -0.040 0.000 1.238 70 P CA 0.855 64.041 63.100 0.143 0.000 0.794 70 P CB 1.772 33.623 31.700 0.251 0.000 0.955 71 A N 2.486 125.257 122.820 -0.081 0.000 5.295 71 A HA -0.331 3.991 4.320 0.004 0.000 0.313 71 A C 0.804 178.148 177.584 -0.400 0.000 1.912 71 A CA 2.059 53.973 52.037 -0.206 0.000 0.714 71 A CB -2.563 16.398 19.000 -0.065 0.000 1.319 71 A HN 0.497 nan 8.150 nan 0.000 0.375 72 Y N 0.908 121.187 120.300 -0.035 0.000 2.506 72 Y HA 0.176 4.728 4.550 0.003 0.000 0.287 72 Y C 2.334 178.192 175.900 -0.070 0.000 1.147 72 Y CA 1.192 59.249 58.100 -0.071 0.000 1.241 72 Y CB -0.108 38.319 38.460 -0.054 0.000 1.279 72 Y HN 0.659 nan 8.280 nan 0.000 0.527 73 K N -0.047 120.419 120.400 0.110 0.000 2.555 73 K HA 0.116 4.438 4.320 0.004 0.000 0.193 73 K C 1.615 178.240 176.600 0.042 0.000 1.032 73 K CA 1.172 57.506 56.287 0.078 0.000 1.004 73 K CB -0.200 32.353 32.500 0.088 0.000 0.804 73 K HN 0.328 nan 8.250 nan 0.000 0.496 74 G N 1.715 110.516 108.800 0.002 0.000 2.651 74 G HA2 0.007 3.970 3.960 0.004 0.000 0.207 74 G HA3 0.007 3.970 3.960 0.004 0.000 0.207 74 G C 1.493 176.351 174.900 -0.071 0.000 1.131 74 G CA -0.116 44.973 45.100 -0.019 0.000 0.816 74 G HN 0.150 nan 8.290 nan 0.000 0.534 75 I N 1.759 122.240 120.570 -0.147 0.000 2.113 75 I HA -0.173 4.000 4.170 0.004 0.000 0.242 75 I C -0.277 175.759 176.117 -0.135 0.000 1.064 75 I CA 1.390 62.543 61.300 -0.246 0.000 1.320 75 I CB -1.305 36.379 38.000 -0.526 0.000 1.028 75 I HN 0.109 nan 8.210 nan 0.000 0.406 76 P HA -0.090 nan 4.420 nan 0.000 0.220 76 P C 1.770 179.021 177.300 -0.081 0.000 1.148 76 P CA 1.530 64.589 63.100 -0.068 0.000 0.803 76 P CB -0.023 31.657 31.700 -0.034 0.000 0.782 77 I N -0.937 119.574 120.570 -0.100 0.000 2.385 77 I HA -0.068 4.104 4.170 0.004 0.000 0.244 77 I C 2.374 178.401 176.117 -0.149 0.000 1.089 77 I CA 0.962 62.147 61.300 -0.192 0.000 1.410 77 I CB -0.998 36.838 38.000 -0.274 0.000 1.117 77 I HN -0.152 nan 8.210 nan 0.000 0.429 78 A N 1.081 123.867 122.820 -0.056 0.000 1.940 78 A HA -0.215 4.108 4.320 0.004 0.000 0.219 78 A C 2.370 179.988 177.584 0.056 0.000 1.176 78 A CA 2.625 54.684 52.037 0.037 0.000 0.631 78 A CB -1.210 17.850 19.000 0.100 0.000 0.814 78 A HN 0.444 nan 8.150 nan 0.000 0.446 79 T N -1.175 113.391 114.554 0.019 0.000 2.708 79 T HA -0.148 4.204 4.350 0.004 0.000 0.266 79 T C 2.058 176.716 174.700 -0.071 0.000 1.037 79 T CA 1.922 63.988 62.100 -0.057 0.000 1.146 79 T CB -0.656 68.164 68.868 -0.080 0.000 0.865 79 T HN 0.560 nan 8.240 nan 0.000 0.435 80 T N 1.057 115.571 114.554 -0.067 0.000 2.777 80 T HA -0.117 4.236 4.350 0.004 0.000 0.266 80 T C 2.179 176.864 174.700 -0.025 0.000 1.040 80 T CA 1.722 63.787 62.100 -0.058 0.000 1.141 80 T CB -0.806 68.021 68.868 -0.068 0.000 0.868 80 T HN 0.375 nan 8.240 nan 0.000 0.444 81 T N 1.490 116.025 114.554 -0.031 0.000 2.833 81 T HA 0.040 4.392 4.350 0.004 0.000 0.269 81 T C 2.164 176.913 174.700 0.082 0.000 1.054 81 T CA 1.172 63.296 62.100 0.040 0.000 1.135 81 T CB -0.548 68.347 68.868 0.045 0.000 0.869 81 T HN 0.475 nan 8.240 nan 0.000 0.466 82 A N 0.870 123.724 122.820 0.056 0.000 1.898 82 A HA -0.021 4.301 4.320 0.004 0.000 0.216 82 A C 2.595 180.197 177.584 0.030 0.000 1.181 82 A CA 1.637 53.711 52.037 0.063 0.000 0.620 82 A CB -0.950 18.071 19.000 0.034 0.000 0.819 82 A HN 0.421 nan 8.150 nan 0.000 0.442 83 V N -0.840 119.070 119.914 -0.007 0.000 2.488 83 V HA 0.023 4.145 4.120 0.004 0.000 0.246 83 V C 2.510 178.608 176.094 0.008 0.000 1.046 83 V CA 1.934 64.219 62.300 -0.025 0.000 1.053 83 V CB -0.890 30.896 31.823 -0.063 0.000 0.679 83 V HN 0.582 nan 8.190 nan 0.000 0.458 84 A N 0.534 123.402 122.820 0.081 0.000 1.859 84 A HA -0.237 4.086 4.320 0.004 0.000 0.217 84 A C 2.173 179.889 177.584 0.221 0.000 1.198 84 A CA 2.485 54.650 52.037 0.213 0.000 0.629 84 A CB -1.123 17.994 19.000 0.194 0.000 0.830 84 A HN 0.572 nan 8.150 nan 0.000 0.446 85 L N -0.935 120.422 121.223 0.225 0.000 2.137 85 L HA -0.209 4.134 4.340 0.004 0.000 0.213 85 L C 2.685 179.643 176.870 0.147 0.000 1.085 85 L CA 2.162 57.157 54.840 0.259 0.000 0.760 85 L CB -0.614 41.564 42.059 0.198 0.000 0.893 85 L HN 0.459 nan 8.230 nan 0.000 0.434 86 A N -2.318 120.530 122.820 0.047 0.000 2.014 86 A HA 0.042 4.364 4.320 0.004 0.000 0.210 86 A C 2.078 179.605 177.584 -0.095 0.000 1.188 86 A CA 0.199 52.229 52.037 -0.011 0.000 0.731 86 A CB -0.114 18.874 19.000 -0.020 0.000 0.858 86 A HN 0.335 nan 8.150 nan 0.000 0.464 87 E N -0.132 119.952 120.200 -0.193 0.000 2.107 87 E HA -0.139 4.214 4.350 0.004 0.000 0.191 87 E C 1.429 177.745 176.600 -0.474 0.000 0.982 87 E CA 1.424 57.581 56.400 -0.405 0.000 0.809 87 E CB -0.230 29.043 29.700 -0.712 0.000 0.756 87 E HN 0.869 nan 8.360 nan 0.000 0.459 88 H N -1.518 117.443 119.070 -0.181 0.000 2.557 88 H HA 0.165 4.724 4.556 0.004 0.000 0.281 88 H C 1.329 176.307 175.328 -0.582 0.000 0.990 88 H CA 0.504 56.323 56.048 -0.382 0.000 1.278 88 H CB 0.503 29.989 29.762 -0.459 0.000 1.451 88 H HN 0.145 nan 8.280 nan 0.000 0.516 89 H N -0.451 118.669 119.070 0.084 0.000 2.893 89 H HA 0.121 4.679 4.556 0.004 0.000 0.270 89 H C -0.126 175.211 175.328 0.014 0.000 1.095 89 H CA 0.311 56.385 56.048 0.043 0.000 1.186 89 H CB 0.899 30.686 29.762 0.042 0.000 1.562 89 H HN 0.273 nan 8.280 nan 0.000 0.536 90 D N 1.064 121.489 120.400 0.041 0.000 2.945 90 D HA -0.146 4.496 4.640 0.004 0.000 0.225 90 D C -0.061 176.262 176.300 0.037 0.000 1.158 90 D CA 0.682 54.694 54.000 0.021 0.000 0.805 90 D CB -0.647 40.157 40.800 0.008 0.000 1.098 90 D HN 0.229 nan 8.370 nan 0.000 0.426 91 K N 0.786 121.227 120.400 0.070 0.000 2.234 91 K HA 0.326 4.648 4.320 0.004 0.000 0.277 91 K C -0.690 175.931 176.600 0.035 0.000 1.038 91 K CA -0.580 55.732 56.287 0.043 0.000 0.888 91 K CB 1.389 33.927 32.500 0.063 0.000 1.091 91 K HN 0.021 nan 8.250 nan 0.000 0.467 92 D N 3.962 124.368 120.400 0.011 0.000 2.392 92 D HA 0.386 5.028 4.640 0.004 0.000 0.228 92 D C -1.095 175.217 176.300 0.020 0.000 1.074 92 D CA -0.333 53.676 54.000 0.016 0.000 0.838 92 D CB 0.534 41.336 40.800 0.004 0.000 1.067 92 D HN 0.250 nan 8.370 nan 0.000 0.511 93 L N 4.143 125.399 121.223 0.055 0.000 2.350 93 L HA 0.644 4.987 4.340 0.004 0.000 0.260 93 L C -2.258 174.686 176.870 0.123 0.000 1.015 93 L CA -1.771 53.116 54.840 0.079 0.000 0.821 93 L CB 2.563 44.696 42.059 0.123 0.000 1.370 93 L HN 0.309 nan 8.230 nan 0.000 0.416 94 P HA 0.307 nan 4.420 nan 0.000 0.301 94 P C -1.774 175.647 177.300 0.201 0.000 1.338 94 P CA -0.395 62.803 63.100 0.163 0.000 0.834 94 P CB 0.839 32.589 31.700 0.082 0.000 0.967 95 Y N 2.909 123.228 120.300 0.030 0.000 2.419 95 Y HA 0.709 5.262 4.550 0.004 0.000 0.328 95 Y C -0.245 175.628 175.900 -0.044 0.000 1.162 95 Y CA -1.811 56.308 58.100 0.031 0.000 1.174 95 Y CB 0.681 39.174 38.460 0.056 0.000 1.228 95 Y HN 0.756 nan 8.280 nan 0.000 0.473 96 C N 3.394 122.319 119.300 -0.624 0.000 3.336 96 C HA 0.947 5.409 4.460 0.004 0.000 0.339 96 C C -1.429 173.193 174.990 -0.614 0.000 1.468 96 C CA -1.054 57.368 59.018 -0.993 0.000 1.287 96 C CB 0.753 28.089 27.740 -0.673 0.000 1.682 96 C HN 1.306 nan 8.230 nan 0.000 0.451 97 F N -0.113 119.480 119.950 -0.595 0.000 2.745 97 F HA 0.700 5.229 4.527 0.003 0.000 0.316 97 F C -1.045 174.501 175.800 -0.423 0.000 1.155 97 F CA -0.835 56.776 58.000 -0.649 0.000 0.937 97 F CB 0.979 39.714 39.000 -0.442 0.000 1.361 97 F HN 0.949 nan 8.300 nan 0.000 0.472 98 N N 1.134 119.787 118.700 -0.079 0.000 2.362 98 N HA 0.326 5.069 4.740 0.004 0.000 0.298 98 N C -1.514 174.012 175.510 0.026 0.000 1.048 98 N CA -0.635 52.416 53.050 0.002 0.000 0.858 98 N CB 2.484 41.038 38.487 0.111 0.000 1.218 98 N HN 0.916 nan 8.380 nan 0.000 0.488 99 R N 2.143 122.661 120.500 0.030 0.000 2.242 99 R HA 0.078 4.421 4.340 0.004 0.000 0.334 99 R C -0.031 176.259 176.300 -0.018 0.000 1.071 99 R CA -0.291 55.816 56.100 0.011 0.000 0.922 99 R CB 0.457 30.781 30.300 0.039 0.000 1.023 99 R HN 0.528 nan 8.270 nan 0.000 0.458 100 K N 3.404 123.749 120.400 -0.092 0.000 2.155 100 K HA 0.187 4.509 4.320 0.004 0.000 0.240 100 K C -1.364 175.240 176.600 0.006 0.000 1.193 100 K CA -0.011 56.238 56.287 -0.062 0.000 1.104 100 K CB 0.413 32.822 32.500 -0.151 0.000 1.558 100 K HN 0.583 nan 8.250 nan 0.000 0.313 101 A N 2.050 124.885 122.820 0.026 0.000 2.381 101 A HA 0.649 4.972 4.320 0.004 0.000 0.299 101 A C -0.236 177.371 177.584 0.037 0.000 1.049 101 A CA -0.752 51.311 52.037 0.043 0.000 0.715 101 A CB 1.277 20.305 19.000 0.046 0.000 1.222 101 A HN 0.630 nan 8.150 nan 0.000 0.428 109 G N 0.418 109.273 108.800 0.091 0.000 2.888 109 G HA2 -0.306 3.657 3.960 0.004 0.000 0.231 109 G HA3 -0.306 3.657 3.960 0.004 0.000 0.231 109 G C 1.461 176.425 174.900 0.107 0.000 1.113 109 G CA 1.917 47.111 45.100 0.156 0.000 0.745 109 G HN 1.913 nan 8.290 nan 0.000 0.647 110 S N 0.122 115.870 115.700 0.080 0.000 3.399 110 S HA -0.126 4.346 4.470 0.004 0.000 0.175 110 S C 0.715 175.305 174.600 -0.018 0.000 0.443 110 S CA 0.295 58.515 58.200 0.034 0.000 1.391 110 S CB -1.107 62.110 63.200 0.029 0.000 0.864 110 S HN 0.463 nan 8.310 nan 0.000 0.289 111 L N 1.455 122.646 121.223 -0.055 0.000 2.467 111 L HA 0.295 4.638 4.340 0.004 0.000 0.270 111 L C 0.372 177.071 176.870 -0.285 0.000 1.205 111 L CA -0.152 54.581 54.840 -0.178 0.000 0.828 111 L CB 0.302 42.227 42.059 -0.224 0.000 1.101 111 L HN 0.106 nan 8.230 nan 0.000 0.479 112 V N 1.541 121.116 119.914 -0.565 0.000 2.325 112 V HA 0.872 4.995 4.120 0.004 0.000 0.280 112 V C 0.503 175.869 176.094 -1.214 0.000 1.016 112 V CA 0.244 62.028 62.300 -0.860 0.000 0.818 112 V CB 0.006 31.159 31.823 -1.116 0.000 1.019 112 V HN 1.114 nan 8.190 nan 0.000 0.434 113 G N 3.872 112.240 108.800 -0.719 0.000 2.255 113 G HA2 0.008 3.970 3.960 0.004 0.000 0.216 113 G HA3 0.008 3.970 3.960 0.004 0.000 0.216 113 G C -0.070 174.587 174.900 -0.404 0.000 1.307 113 G CA -0.220 44.464 45.100 -0.694 0.000 1.162 113 G HN 0.737 nan 8.290 nan 0.000 0.494 114 S N 0.395 115.888 115.700 -0.345 0.000 2.680 114 S HA 0.419 4.892 4.470 0.004 0.000 0.249 114 S C 2.273 176.778 174.600 -0.157 0.000 1.358 114 S CA 1.040 59.136 58.200 -0.174 0.000 0.963 114 S CB -0.084 63.074 63.200 -0.071 0.000 0.984 114 S HN 2.131 nan 8.310 nan 0.000 0.584 115 A N 0.069 122.836 122.820 -0.087 0.000 1.882 115 A HA -0.138 4.184 4.320 0.004 0.000 0.220 115 A C 1.279 178.819 177.584 -0.074 0.000 1.253 115 A CA 2.011 54.013 52.037 -0.058 0.000 0.664 115 A CB -1.231 17.754 19.000 -0.026 0.000 0.838 115 A HN 1.050 nan 8.150 nan 0.000 0.460 116 L N -1.902 119.275 121.223 -0.076 0.000 3.487 116 L HA -0.172 4.171 4.340 0.004 0.000 0.450 116 L C -0.128 176.727 176.870 -0.025 0.000 1.290 116 L CA 0.469 55.260 54.840 -0.082 0.000 0.874 116 L CB -1.389 40.519 42.059 -0.252 0.000 1.804 116 L HN 0.807 nan 8.230 nan 0.000 0.831 117 Q N -0.764 119.033 119.800 -0.005 0.000 2.340 117 Q HA 0.608 4.951 4.340 0.004 0.000 0.268 117 Q C 0.628 176.639 176.000 0.018 0.000 1.031 117 Q CA 0.442 56.252 55.803 0.011 0.000 0.804 117 Q CB 2.093 30.837 28.738 0.009 0.000 1.286 117 Q HN 0.416 nan 8.270 nan 0.000 0.448 118 G N 2.442 111.255 108.800 0.022 0.000 2.488 118 G HA2 -0.267 3.695 3.960 0.004 0.000 0.237 118 G HA3 -0.267 3.695 3.960 0.004 0.000 0.237 118 G C -0.884 174.038 174.900 0.035 0.000 1.209 118 G CA -0.643 44.473 45.100 0.026 0.000 0.929 118 G HN 0.598 nan 8.290 nan 0.000 0.578 119 R N 0.097 120.628 120.500 0.053 0.000 2.408 119 R HA 0.500 4.843 4.340 0.004 0.000 0.308 119 R C 0.210 176.583 176.300 0.121 0.000 1.210 119 R CA -0.390 55.757 56.100 0.078 0.000 1.115 119 R CB 1.090 31.447 30.300 0.094 0.000 1.127 119 R HN 0.406 nan 8.270 nan 0.000 0.523 120 V N 4.178 124.136 119.914 0.075 0.000 2.637 120 V HA 0.052 4.175 4.120 0.004 0.000 0.296 120 V C 0.299 176.438 176.094 0.075 0.000 1.046 120 V CA 0.021 62.370 62.300 0.081 0.000 1.066 120 V CB 1.081 32.897 31.823 -0.012 0.000 0.968 120 V HN 0.631 nan 8.190 nan 0.000 0.483 121 M N 6.682 126.331 119.600 0.080 0.000 2.114 121 M HA 0.480 4.963 4.480 0.004 0.000 0.332 121 M C -1.041 175.249 176.300 -0.017 0.000 1.014 121 M CA 0.043 55.291 55.300 -0.087 0.000 0.956 121 M CB 1.110 33.403 32.600 -0.513 0.000 1.551 121 M HN 0.626 nan 8.290 nan 0.000 0.427 122 L N 5.568 126.777 121.223 -0.022 0.000 2.375 122 L HA 0.808 5.150 4.340 0.004 0.000 0.271 122 L C -1.389 175.517 176.870 0.060 0.000 1.107 122 L CA -0.571 54.307 54.840 0.062 0.000 0.806 122 L CB 1.130 43.167 42.059 -0.036 0.000 1.146 122 L HN 0.656 nan 8.230 nan 0.000 0.447 123 V N 3.915 123.914 119.914 0.141 0.000 2.808 123 V HA 0.539 4.661 4.120 0.004 0.000 0.308 123 V C -0.991 175.206 176.094 0.172 0.000 1.099 123 V CA -0.499 61.894 62.300 0.155 0.000 0.920 123 V CB 2.009 33.921 31.823 0.147 0.000 1.014 123 V HN 0.900 nan 8.190 nan 0.000 0.425 124 D N 0.963 121.495 120.400 0.220 0.000 3.103 124 D HA 0.327 4.970 4.640 0.004 0.000 0.337 124 D C -0.289 176.174 176.300 0.272 0.000 1.356 124 D CA 0.171 54.283 54.000 0.187 0.000 0.951 124 D CB 1.936 42.810 40.800 0.123 0.000 1.438 124 D HN 0.564 nan 8.370 nan 0.000 0.562 125 D N -0.815 119.714 120.400 0.214 0.000 2.615 125 D HA 0.175 4.818 4.640 0.004 0.000 0.259 125 D C 0.020 176.427 176.300 0.178 0.000 0.999 125 D CA 0.411 54.582 54.000 0.285 0.000 0.938 125 D CB 0.970 41.942 40.800 0.286 0.000 1.121 125 D HN 0.088 nan 8.370 nan 0.000 0.487 126 V N 0.766 120.737 119.914 0.096 0.000 2.809 126 V HA 0.226 4.348 4.120 0.004 0.000 0.290 126 V C -1.450 174.644 176.094 -0.001 0.000 1.305 126 V CA -0.759 61.545 62.300 0.007 0.000 0.939 126 V CB 2.097 33.927 31.823 0.011 0.000 1.081 126 V HN 0.030 nan 8.190 nan 0.000 0.439 127 I N 4.638 125.196 120.570 -0.020 0.000 2.365 127 I HA 0.529 4.702 4.170 0.004 0.000 0.291 127 I C 1.269 177.376 176.117 -0.017 0.000 1.004 127 I CA 0.528 61.824 61.300 -0.008 0.000 1.311 127 I CB 1.821 39.819 38.000 -0.003 0.000 1.401 127 I HN 0.840 nan 8.210 nan 0.000 0.491 128 T N 1.481 116.031 114.554 -0.007 0.000 3.174 128 T HA 0.310 4.662 4.350 0.004 0.000 0.252 128 T C 0.905 175.611 174.700 0.009 0.000 0.984 128 T CA 0.420 62.515 62.100 -0.008 0.000 1.113 128 T CB -0.003 68.853 68.868 -0.020 0.000 1.088 128 T HN 0.475 nan 8.240 nan 0.000 0.442 129 A N 1.483 124.313 122.820 0.017 0.000 3.293 129 A HA 0.681 5.003 4.320 0.004 0.000 0.282 129 A C 1.375 178.978 177.584 0.031 0.000 1.394 129 A CA -0.098 51.953 52.037 0.025 0.000 1.118 129 A CB -1.384 17.633 19.000 0.027 0.000 1.133 129 A HN 1.204 nan 8.150 nan 0.000 0.627 130 G N 1.685 110.506 108.800 0.033 0.000 2.379 130 G HA2 -0.290 3.673 3.960 0.004 0.000 0.281 130 G HA3 -0.290 3.673 3.960 0.004 0.000 0.281 130 G C 0.591 175.522 174.900 0.052 0.000 0.855 130 G CA 1.045 46.175 45.100 0.049 0.000 1.105 130 G HN 0.811 nan 8.290 nan 0.000 0.482 131 T N -0.927 113.645 114.554 0.030 0.000 3.717 131 T HA 0.552 4.904 4.350 0.004 0.000 0.326 131 T C 2.364 177.068 174.700 0.006 0.000 1.248 131 T CA 0.588 62.703 62.100 0.025 0.000 0.896 131 T CB -0.341 68.543 68.868 0.025 0.000 2.155 131 T HN 1.076 nan 8.240 nan 0.000 0.537 132 A N 0.306 123.132 122.820 0.010 0.000 2.131 132 A HA -0.194 4.128 4.320 0.004 0.000 0.224 132 A C 2.229 179.792 177.584 -0.035 0.000 1.172 132 A CA 2.024 54.065 52.037 0.005 0.000 0.672 132 A CB -1.631 17.386 19.000 0.028 0.000 0.815 132 A HN 0.687 nan 8.150 nan 0.000 0.477 133 I N -0.091 120.434 120.570 -0.075 0.000 2.145 133 I HA -0.339 3.833 4.170 0.004 0.000 0.244 133 I C 2.268 178.204 176.117 -0.302 0.000 1.075 133 I CA 1.822 63.005 61.300 -0.195 0.000 1.332 133 I CB -0.396 37.476 38.000 -0.213 0.000 1.033 133 I HN 0.324 nan 8.210 nan 0.000 0.410 134 R N 1.068 121.458 120.500 -0.184 0.000 2.339 134 R HA -0.095 4.247 4.340 0.004 0.000 0.199 134 R C 1.542 177.820 176.300 -0.038 0.000 1.018 134 R CA 0.911 56.959 56.100 -0.087 0.000 1.036 134 R CB -0.924 29.454 30.300 0.129 0.000 0.899 134 R HN 0.654 nan 8.270 nan 0.000 0.473 135 E N 0.762 120.928 120.200 -0.055 0.000 2.207 135 E HA 0.015 4.368 4.350 0.004 0.000 0.197 135 E C 1.182 177.756 176.600 -0.044 0.000 0.914 135 E CA 0.324 56.713 56.400 -0.018 0.000 0.914 135 E CB 0.147 29.853 29.700 0.010 0.000 0.893 135 E HN 0.077 nan 8.360 nan 0.000 0.479 136 S N 1.575 117.230 115.700 -0.074 0.000 2.370 136 S HA -0.219 4.254 4.470 0.004 0.000 0.226 136 S C 1.968 176.389 174.600 -0.298 0.000 1.033 136 S CA 1.978 60.097 58.200 -0.134 0.000 1.011 136 S CB -0.367 62.771 63.200 -0.103 0.000 0.852 136 S HN 0.500 nan 8.310 nan 0.000 0.457 137 M N 1.204 120.624 119.600 -0.301 0.000 2.595 137 M HA 0.222 4.705 4.480 0.004 0.000 0.248 137 M C 1.458 177.663 176.300 -0.158 0.000 1.119 137 M CA 1.042 56.145 55.300 -0.328 0.000 1.079 137 M CB -0.163 32.123 32.600 -0.523 0.000 1.472 137 M HN -0.004 nan 8.290 nan 0.000 0.501 138 E N 0.967 121.114 120.200 -0.089 0.000 2.015 138 E HA -0.135 4.217 4.350 0.004 0.000 0.191 138 E C 1.905 178.514 176.600 0.015 0.000 0.991 138 E CA 1.466 57.862 56.400 -0.007 0.000 0.802 138 E CB -0.157 29.551 29.700 0.013 0.000 0.759 138 E HN 0.514 nan 8.360 nan 0.000 0.447 139 I N 1.383 121.968 120.570 0.025 0.000 2.074 139 I HA -0.340 3.832 4.170 0.004 0.000 0.238 139 I C 2.629 178.833 176.117 0.145 0.000 1.037 139 I CA 1.448 62.827 61.300 0.132 0.000 1.301 139 I CB -1.446 36.586 38.000 0.052 0.000 1.016 139 I HN 0.120 nan 8.210 nan 0.000 0.400 140 I N 0.174 120.679 120.570 -0.109 0.000 2.118 140 I HA -0.323 3.849 4.170 0.004 0.000 0.241 140 I C 2.582 178.702 176.117 0.005 0.000 1.070 140 I CA 1.604 62.829 61.300 -0.125 0.000 1.327 140 I CB -0.555 37.290 38.000 -0.258 0.000 1.034 140 I HN 0.275 nan 8.210 nan 0.000 0.405 141 Q N -0.136 119.664 119.800 -0.000 0.000 2.436 141 Q HA 0.040 4.383 4.340 0.004 0.000 0.209 141 Q C 1.938 177.967 176.000 0.049 0.000 0.965 141 Q CA 0.938 56.759 55.803 0.030 0.000 0.910 141 Q CB -0.022 28.737 28.738 0.035 0.000 0.980 141 Q HN 0.587 nan 8.270 nan 0.000 0.491 142 A N -1.111 121.759 122.820 0.083 0.000 2.251 142 A HA -0.004 4.319 4.320 0.004 0.000 0.209 142 A C 0.331 177.860 177.584 -0.092 0.000 1.187 142 A CA 0.448 52.489 52.037 0.007 0.000 0.823 142 A CB -0.035 18.954 19.000 -0.018 0.000 0.846 142 A HN 0.339 nan 8.150 nan 0.000 0.486 143 H N -1.696 117.366 119.070 -0.014 0.000 3.230 143 H HA 0.379 4.938 4.556 0.004 0.000 0.259 143 H C 1.038 176.361 175.328 -0.009 0.000 1.195 143 H CA -0.194 55.848 56.048 -0.009 0.000 1.112 143 H CB 0.509 30.267 29.762 -0.007 0.000 1.638 143 H HN 0.448 nan 8.280 nan 0.000 0.624 144 G N 1.121 109.976 108.800 0.091 0.000 2.351 144 G HA2 -0.005 3.957 3.960 0.004 0.000 0.297 144 G HA3 -0.005 3.957 3.960 0.004 0.000 0.297 144 G C -0.134 174.798 174.900 0.054 0.000 1.054 144 G CA 0.292 45.426 45.100 0.056 0.000 1.123 144 G HN 0.684 nan 8.290 nan 0.000 0.512 145 A N 0.106 122.953 122.820 0.045 0.000 2.414 145 A HA 1.000 5.323 4.320 0.004 0.000 0.306 145 A C 0.438 178.029 177.584 0.013 0.000 1.054 145 A CA 0.441 52.492 52.037 0.023 0.000 0.724 145 A CB 1.349 20.353 19.000 0.006 0.000 1.267 145 A HN 1.749 nan 8.150 nan 0.000 0.418 146 T N -0.602 113.961 114.554 0.015 0.000 2.810 146 T HA 0.624 4.976 4.350 0.004 0.000 0.277 146 T C -0.253 174.447 174.700 0.000 0.000 0.973 146 T CA -0.491 61.617 62.100 0.014 0.000 0.949 146 T CB 0.388 69.270 68.868 0.023 0.000 1.075 146 T HN 0.426 nan 8.240 nan 0.000 0.537 147 L N 0.892 122.115 121.223 0.001 0.000 2.296 147 L HA 0.673 5.015 4.340 0.004 0.000 0.286 147 L C 0.856 177.734 176.870 0.013 0.000 1.023 147 L CA -0.675 54.156 54.840 -0.015 0.000 0.812 147 L CB 0.949 42.987 42.059 -0.034 0.000 1.223 147 L HN 1.013 nan 8.230 nan 0.000 0.421 148 A N 2.770 125.602 122.820 0.020 0.000 2.014 148 A HA 0.711 5.033 4.320 0.004 0.000 0.210 148 A C 0.786 178.377 177.584 0.011 0.000 1.188 148 A CA 0.864 52.926 52.037 0.042 0.000 0.731 148 A CB 0.018 19.081 19.000 0.105 0.000 0.858 148 A HN 0.843 nan 8.150 nan 0.000 0.464 149 G N -2.345 106.439 108.800 -0.026 0.000 2.321 149 G HA2 0.454 4.417 3.960 0.004 0.000 0.296 149 G HA3 0.454 4.417 3.960 0.004 0.000 0.296 149 G C -1.922 172.936 174.900 -0.070 0.000 1.287 149 G CA 0.120 45.193 45.100 -0.045 0.000 0.846 149 G HN 0.628 nan 8.290 nan 0.000 0.508 150 V N 0.568 120.442 119.914 -0.067 0.000 2.569 150 V HA 0.618 4.741 4.120 0.004 0.000 0.301 150 V C -0.889 175.162 176.094 -0.073 0.000 1.044 150 V CA -0.688 61.576 62.300 -0.060 0.000 0.874 150 V CB 1.409 33.203 31.823 -0.047 0.000 1.002 150 V HN 0.951 nan 8.190 nan 0.000 0.424 151 L N 7.745 128.927 121.223 -0.067 0.000 2.282 151 L HA 0.847 5.190 4.340 0.004 0.000 0.288 151 L C -0.417 176.403 176.870 -0.083 0.000 1.033 151 L CA 0.080 54.857 54.840 -0.105 0.000 0.807 151 L CB 0.923 42.929 42.059 -0.089 0.000 1.209 151 L HN 0.722 nan 8.230 nan 0.000 0.423 152 I N 0.465 120.918 120.570 -0.194 0.000 3.466 152 I HA 0.643 4.815 4.170 0.004 0.000 0.311 152 I C 0.169 176.048 176.117 -0.396 0.000 1.155 152 I CA -0.651 60.545 61.300 -0.173 0.000 0.959 152 I CB 1.692 39.635 38.000 -0.096 0.000 1.332 152 I HN 0.447 nan 8.210 nan 0.000 0.483 153 S N 0.608 116.140 115.700 -0.280 0.000 2.412 153 S HA 0.385 4.858 4.470 0.004 0.000 0.223 153 S C 0.263 174.563 174.600 -0.500 0.000 1.048 153 S CA 0.276 58.243 58.200 -0.389 0.000 0.954 153 S CB 0.261 63.467 63.200 0.010 0.000 0.840 153 S HN 0.497 nan 8.310 nan 0.000 0.503 154 L N 2.332 123.263 121.223 -0.486 0.000 2.528 154 L HA 0.385 4.727 4.340 0.004 0.000 0.267 154 L C -2.020 174.683 176.870 -0.278 0.000 0.961 154 L CA -0.425 54.128 54.840 -0.477 0.000 0.866 154 L CB 1.965 43.527 42.059 -0.828 0.000 1.248 154 L HN 0.028 nan 8.230 nan 0.000 0.404 155 D N 4.431 124.721 120.400 -0.184 0.000 2.393 155 D HA 0.145 4.788 4.640 0.004 0.000 0.232 155 D C 1.108 177.389 176.300 -0.031 0.000 1.192 155 D CA -0.065 53.879 54.000 -0.095 0.000 0.882 155 D CB 1.006 41.760 40.800 -0.078 0.000 1.038 155 D HN 0.487 nan 8.370 nan 0.000 0.499 156 R N 2.083 122.586 120.500 0.005 0.000 2.237 156 R HA -0.041 4.301 4.340 0.004 0.000 0.219 156 R C 0.537 176.933 176.300 0.161 0.000 1.080 156 R CA 0.324 56.492 56.100 0.114 0.000 0.995 156 R CB 0.032 30.364 30.300 0.054 0.000 0.875 156 R HN 0.595 nan 8.270 nan 0.000 0.462 157 Q N 0.622 120.476 119.800 0.089 0.000 2.451 157 Q HA -0.209 4.134 4.340 0.004 0.000 0.305 157 Q C -0.883 175.190 176.000 0.122 0.000 1.345 157 Q CA 1.233 57.089 55.803 0.088 0.000 0.854 157 Q CB -0.933 27.854 28.738 0.083 0.000 1.162 157 Q HN 0.577 nan 8.270 nan 0.000 0.440 158 E N -1.030 119.245 120.200 0.124 0.000 2.370 158 E HA 0.631 4.984 4.350 0.004 0.000 0.259 158 E C -0.543 176.120 176.600 0.105 0.000 0.947 158 E CA -1.239 55.247 56.400 0.143 0.000 0.809 158 E CB 1.250 31.061 29.700 0.186 0.000 1.300 158 E HN 0.085 nan 8.360 nan 0.000 0.419 159 R N -0.071 120.504 120.500 0.126 0.000 2.539 159 R HA 0.310 4.653 4.340 0.004 0.000 0.275 159 R C 0.539 176.888 176.300 0.081 0.000 1.077 159 R CA 0.229 56.390 56.100 0.100 0.000 1.097 159 R CB 1.060 31.435 30.300 0.124 0.000 1.018 159 R HN 0.701 nan 8.270 nan 0.000 0.483 160 G N 0.891 109.726 108.800 0.059 0.000 3.086 160 G HA2 -0.014 3.949 3.960 0.004 0.000 0.159 160 G HA3 -0.014 3.949 3.960 0.004 0.000 0.159 160 G C 0.635 175.566 174.900 0.052 0.000 1.654 160 G CA -0.207 44.922 45.100 0.048 0.000 1.078 160 G HN 0.369 nan 8.290 nan 0.000 0.558 161 R N 0.230 120.754 120.500 0.041 0.000 2.200 161 R HA 0.128 4.470 4.340 0.004 0.000 0.208 161 R C 1.437 177.759 176.300 0.037 0.000 1.033 161 R CA 0.601 56.726 56.100 0.041 0.000 1.000 161 R CB -0.459 29.860 30.300 0.032 0.000 0.906 161 R HN 0.401 nan 8.270 nan 0.000 0.462 162 G N -0.043 108.777 108.800 0.033 0.000 2.736 162 G HA2 0.186 4.148 3.960 0.004 0.000 0.229 162 G HA3 0.186 4.148 3.960 0.004 0.000 0.229 162 G C 0.242 175.159 174.900 0.028 0.000 1.380 162 G CA -0.363 44.753 45.100 0.026 0.000 1.040 162 G HN 0.021 nan 8.290 nan 0.000 0.568 163 E N -0.871 119.341 120.200 0.020 0.000 2.216 163 E HA 0.043 4.395 4.350 0.004 0.000 0.192 163 E C 1.018 177.632 176.600 0.023 0.000 0.988 163 E CA 0.416 56.827 56.400 0.018 0.000 0.834 163 E CB -0.185 29.520 29.700 0.008 0.000 0.772 163 E HN 0.522 nan 8.360 nan 0.000 0.479 164 I N -1.148 119.436 120.570 0.022 0.000 2.797 164 I HA 0.306 4.478 4.170 0.004 0.000 0.310 164 I C 0.431 176.567 176.117 0.032 0.000 0.990 164 I CA -1.121 60.193 61.300 0.024 0.000 1.228 164 I CB 1.338 39.349 38.000 0.018 0.000 1.406 164 I HN -0.166 nan 8.210 nan 0.000 0.534 165 S N 2.783 118.502 115.700 0.032 0.000 2.707 165 S HA 0.667 5.139 4.470 0.004 0.000 0.276 165 S C 1.083 175.700 174.600 0.030 0.000 1.179 165 S CA -0.220 58.001 58.200 0.035 0.000 0.992 165 S CB 1.380 64.602 63.200 0.037 0.000 1.030 165 S HN 0.982 nan 8.310 nan 0.000 0.554 166 A N 0.650 123.487 122.820 0.029 0.000 1.930 166 A HA 0.060 4.383 4.320 0.004 0.000 0.217 166 A C 2.017 179.618 177.584 0.028 0.000 1.175 166 A CA 1.011 53.065 52.037 0.029 0.000 0.627 166 A CB -0.954 18.060 19.000 0.023 0.000 0.815 166 A HN 0.702 nan 8.150 nan 0.000 0.443 167 I N 0.265 120.845 120.570 0.018 0.000 2.142 167 I HA -0.261 3.911 4.170 0.004 0.000 0.240 167 I C 2.582 178.713 176.117 0.022 0.000 1.078 167 I CA 1.439 62.747 61.300 0.013 0.000 1.343 167 I CB -1.366 36.632 38.000 -0.004 0.000 1.046 167 I HN 0.426 nan 8.210 nan 0.000 0.405 168 Q N 0.023 119.835 119.800 0.020 0.000 2.112 168 Q HA -0.253 4.090 4.340 0.004 0.000 0.206 168 Q C 2.126 178.140 176.000 0.024 0.000 0.987 168 Q CA 1.919 57.733 55.803 0.019 0.000 0.858 168 Q CB -0.177 28.571 28.738 0.017 0.000 0.905 168 Q HN 0.601 nan 8.270 nan 0.000 0.420 169 E N -0.212 120.006 120.200 0.029 0.000 2.072 169 E HA -0.151 4.201 4.350 0.004 0.000 0.191 169 E C 2.154 178.788 176.600 0.057 0.000 0.985 169 E CA 1.036 57.455 56.400 0.032 0.000 0.801 169 E CB -0.099 29.622 29.700 0.036 0.000 0.750 169 E HN 0.128 nan 8.360 nan 0.000 0.452 170 V N 1.694 121.658 119.914 0.084 0.000 2.255 170 V HA -0.307 3.816 4.120 0.004 0.000 0.247 170 V C 2.052 178.228 176.094 0.138 0.000 1.051 170 V CA 2.145 64.535 62.300 0.150 0.000 1.018 170 V CB -0.318 31.567 31.823 0.104 0.000 0.641 170 V HN 0.233 nan 8.190 nan 0.000 0.445 171 E N -0.572 119.670 120.200 0.070 0.000 2.097 171 E HA -0.254 4.099 4.350 0.004 0.000 0.196 171 E C 2.397 179.015 176.600 0.030 0.000 1.000 171 E CA 1.192 57.621 56.400 0.049 0.000 0.804 171 E CB -0.243 29.472 29.700 0.025 0.000 0.740 171 E HN 0.275 nan 8.360 nan 0.000 0.454 172 R N 0.708 121.217 120.500 0.015 0.000 2.316 172 R HA -0.117 4.225 4.340 0.004 0.000 0.202 172 R C -0.021 176.243 176.300 -0.060 0.000 1.029 172 R CA 1.179 57.270 56.100 -0.015 0.000 1.018 172 R CB 0.190 30.484 30.300 -0.010 0.000 0.888 172 R HN 0.174 nan 8.270 nan 0.000 0.471 173 D N -2.402 117.944 120.400 -0.090 0.000 2.415 173 D HA 0.049 4.691 4.640 0.004 0.000 0.269 173 D C 0.097 176.051 176.300 -0.576 0.000 1.099 173 D CA 0.296 54.108 54.000 -0.313 0.000 0.865 173 D CB 0.217 40.788 40.800 -0.382 0.000 1.359 173 D HN 0.139 nan 8.370 nan 0.000 0.506 174 Y N 0.381 120.672 120.300 -0.014 0.000 2.584 174 Y HA 0.377 4.929 4.550 0.004 0.000 0.254 174 Y C 1.498 177.388 175.900 -0.017 0.000 1.177 174 Y CA -0.341 57.748 58.100 -0.019 0.000 1.216 174 Y CB 0.772 39.216 38.460 -0.027 0.000 1.172 174 Y HN -0.024 nan 8.280 nan 0.000 0.529 175 G N 1.252 110.078 108.800 0.043 0.000 2.416 175 G HA2 -0.343 3.619 3.960 0.004 0.000 0.301 175 G HA3 -0.343 3.619 3.960 0.004 0.000 0.301 175 G C 0.345 175.275 174.900 0.050 0.000 0.985 175 G CA 0.551 45.669 45.100 0.030 0.000 0.934 175 G HN 0.578 nan 8.290 nan 0.000 0.513 176 C N -2.049 117.294 119.300 0.072 0.000 2.668 176 C HA 1.001 5.463 4.460 0.004 0.000 0.355 176 C C -0.035 174.975 174.990 0.034 0.000 1.277 176 C CA -1.680 57.370 59.018 0.054 0.000 1.787 176 C CB 2.074 29.848 27.740 0.057 0.000 2.233 176 C HN 0.732 nan 8.230 nan 0.000 0.495 177 K N 1.020 121.430 120.400 0.017 0.000 2.413 177 K HA 0.662 4.984 4.320 0.004 0.000 0.257 177 K C -1.322 175.270 176.600 -0.013 0.000 0.946 177 K CA -0.347 55.943 56.287 0.005 0.000 0.823 177 K CB 1.369 33.873 32.500 0.005 0.000 1.109 177 K HN 0.710 nan 8.250 nan 0.000 0.427 178 V N 6.382 126.286 119.914 -0.016 0.000 2.432 178 V HA 0.333 4.455 4.120 0.004 0.000 0.271 178 V C 0.336 176.400 176.094 -0.050 0.000 1.046 178 V CA -0.510 61.769 62.300 -0.036 0.000 0.945 178 V CB 0.476 32.280 31.823 -0.032 0.000 0.992 178 V HN 0.705 nan 8.190 nan 0.000 0.471 179 I N 4.057 124.583 120.570 -0.073 0.000 3.062 179 I HA 0.752 4.925 4.170 0.004 0.000 0.318 179 I C 0.338 176.378 176.117 -0.129 0.000 1.026 179 I CA 0.280 61.526 61.300 -0.089 0.000 1.096 179 I CB 1.933 39.874 38.000 -0.098 0.000 1.348 179 I HN 0.838 nan 8.210 nan 0.000 0.543 180 S N 0.863 116.470 115.700 -0.156 0.000 2.680 180 S HA 0.406 4.878 4.470 0.004 0.000 0.284 180 S C -0.037 174.416 174.600 -0.245 0.000 1.055 180 S CA -0.804 57.260 58.200 -0.227 0.000 0.849 180 S CB 0.015 63.097 63.200 -0.196 0.000 1.068 180 S HN 0.448 nan 8.310 nan 0.000 0.453 181 I N 1.853 122.196 120.570 -0.377 0.000 2.188 181 I HA 0.200 4.372 4.170 0.004 0.000 0.237 181 I C 1.087 177.007 176.117 -0.328 0.000 1.073 181 I CA 0.704 61.773 61.300 -0.385 0.000 1.359 181 I CB -0.174 37.370 38.000 -0.761 0.000 1.083 181 I HN 0.746 nan 8.210 nan 0.000 0.412 182 I N -1.093 119.257 120.570 -0.367 0.000 2.947 182 I HA 0.585 4.758 4.170 0.004 0.000 0.314 182 I C -0.219 175.785 176.117 -0.189 0.000 1.028 182 I CA -0.541 60.621 61.300 -0.229 0.000 1.077 182 I CB 1.756 39.668 38.000 -0.146 0.000 1.274 182 I HN 0.075 nan 8.210 nan 0.000 0.485 183 T N -0.134 114.344 114.554 -0.126 0.000 2.887 183 T HA 0.341 4.693 4.350 0.004 0.000 0.292 183 T C 0.749 175.413 174.700 -0.060 0.000 1.087 183 T CA -0.872 61.176 62.100 -0.086 0.000 1.009 183 T CB 1.883 70.718 68.868 -0.055 0.000 1.203 183 T HN 0.764 nan 8.240 nan 0.000 0.518 184 L N 0.739 121.950 121.223 -0.020 0.000 2.051 184 L HA -0.161 4.181 4.340 0.004 0.000 0.214 184 L C 2.819 179.689 176.870 -0.001 0.000 1.076 184 L CA 1.944 56.782 54.840 -0.003 0.000 0.758 184 L CB -0.377 41.737 42.059 0.091 0.000 0.890 184 L HN 0.886 nan 8.230 nan 0.000 0.433 185 K N -0.201 120.205 120.400 0.010 0.000 2.032 185 K HA -0.229 4.093 4.320 0.004 0.000 0.209 185 K C 1.563 178.172 176.600 0.014 0.000 1.048 185 K CA 2.007 58.304 56.287 0.016 0.000 0.927 185 K CB -0.185 32.323 32.500 0.013 0.000 0.712 185 K HN 0.443 nan 8.250 nan 0.000 0.441 186 D N 1.160 121.558 120.400 -0.003 0.000 2.219 186 D HA -0.157 4.486 4.640 0.004 0.000 0.205 186 D C 1.912 178.245 176.300 0.055 0.000 0.970 186 D CA 0.596 54.601 54.000 0.009 0.000 0.851 186 D CB -0.106 40.670 40.800 -0.038 0.000 0.943 186 D HN 0.204 nan 8.370 nan 0.000 0.488 187 L N 0.919 122.154 121.223 0.020 0.000 2.056 187 L HA -0.059 4.283 4.340 0.004 0.000 0.207 187 L C 2.002 178.954 176.870 0.136 0.000 1.078 187 L CA 1.294 56.159 54.840 0.041 0.000 0.749 187 L CB -0.622 41.376 42.059 -0.101 0.000 0.901 187 L HN -0.065 nan 8.230 nan 0.000 0.433 188 I N -0.125 120.489 120.570 0.073 0.000 2.133 188 I HA -0.242 3.931 4.170 0.004 0.000 0.238 188 I C 2.644 178.797 176.117 0.060 0.000 1.074 188 I CA 1.142 62.479 61.300 0.063 0.000 1.342 188 I CB -0.794 37.233 38.000 0.046 0.000 1.053 188 I HN 0.332 nan 8.210 nan 0.000 0.404 189 A N 0.348 123.203 122.820 0.059 0.000 2.023 189 A HA -0.341 3.982 4.320 0.004 0.000 0.223 189 A C 2.277 179.898 177.584 0.062 0.000 1.180 189 A CA 2.418 54.485 52.037 0.049 0.000 0.659 189 A CB -1.270 17.761 19.000 0.052 0.000 0.817 189 A HN 0.645 nan 8.150 nan 0.000 0.466 190 Y N -0.252 120.045 120.300 -0.005 0.000 2.286 190 Y HA 0.069 4.622 4.550 0.004 0.000 0.293 190 Y C 1.830 177.732 175.900 0.003 0.000 1.124 190 Y CA 1.534 59.638 58.100 0.005 0.000 1.178 190 Y CB -0.201 38.270 38.460 0.019 0.000 1.010 190 Y HN 0.186 nan 8.280 nan 0.000 0.536 191 L N 0.235 121.383 121.223 -0.125 0.000 2.291 191 L HA -0.127 4.216 4.340 0.004 0.000 0.214 191 L C 1.949 178.704 176.870 -0.193 0.000 1.120 191 L CA 1.222 55.934 54.840 -0.212 0.000 0.799 191 L CB -0.386 41.620 42.059 -0.089 0.000 0.925 191 L HN 0.238 nan 8.230 nan 0.000 0.446 192 E N -0.003 120.120 120.200 -0.127 0.000 2.338 192 E HA -0.196 4.157 4.350 0.004 0.000 0.197 192 E C 1.710 178.242 176.600 -0.113 0.000 1.007 192 E CA 0.731 57.074 56.400 -0.094 0.000 0.849 192 E CB 0.083 29.753 29.700 -0.049 0.000 0.774 192 E HN 0.528 nan 8.360 nan 0.000 0.506 193 E N 0.396 120.492 120.200 -0.172 0.000 2.340 193 E HA -0.013 4.340 4.350 0.004 0.000 0.194 193 E C -0.056 176.438 176.600 -0.176 0.000 0.996 193 E CA 0.333 56.638 56.400 -0.157 0.000 0.869 193 E CB 0.442 30.042 29.700 -0.167 0.000 0.835 193 E HN -0.054 nan 8.360 nan 0.000 0.493 194 K N 1.828 122.080 120.400 -0.247 0.000 2.244 194 K HA 0.133 4.455 4.320 0.004 0.000 0.263 194 K C -2.149 174.378 176.600 -0.122 0.000 1.103 194 K CA -1.928 54.245 56.287 -0.191 0.000 0.966 194 K CB 0.723 33.072 32.500 -0.252 0.000 1.429 194 K HN -0.035 nan 8.250 nan 0.000 0.434 195 P HA -0.189 nan 4.420 nan 0.000 0.219 195 P C 0.488 177.753 177.300 -0.059 0.000 1.146 195 P CA 1.287 64.348 63.100 -0.066 0.000 0.808 195 P CB 0.185 31.857 31.700 -0.048 0.000 0.779 196 D N -1.594 118.776 120.400 -0.050 0.000 2.342 196 D HA 0.017 4.660 4.640 0.004 0.000 0.221 196 D C 1.005 177.284 176.300 -0.035 0.000 1.101 196 D CA 0.073 54.050 54.000 -0.039 0.000 0.837 196 D CB -0.219 40.569 40.800 -0.022 0.000 0.938 196 D HN 0.164 nan 8.370 nan 0.000 0.508 197 M N 0.271 119.842 119.600 -0.049 0.000 2.431 197 M HA 0.223 4.705 4.480 0.004 0.000 0.237 197 M C 1.977 178.213 176.300 -0.108 0.000 1.130 197 M CA -0.151 55.131 55.300 -0.030 0.000 1.002 197 M CB 0.561 33.125 32.600 -0.059 0.000 1.524 197 M HN 0.062 nan 8.290 nan 0.000 0.482 198 A N 1.256 124.010 122.820 -0.110 0.000 1.940 198 A HA -0.231 4.092 4.320 0.004 0.000 0.221 198 A C 2.077 179.581 177.584 -0.133 0.000 1.190 198 A CA 2.130 54.104 52.037 -0.105 0.000 0.647 198 A CB -0.624 18.326 19.000 -0.083 0.000 0.821 198 A HN 0.561 nan 8.150 nan 0.000 0.457 199 E N -1.696 118.374 120.200 -0.216 0.000 2.150 199 E HA -0.186 4.167 4.350 0.004 0.000 0.193 199 E C 1.721 178.146 176.600 -0.292 0.000 0.985 199 E CA 1.076 57.316 56.400 -0.266 0.000 0.814 199 E CB -0.087 29.391 29.700 -0.371 0.000 0.752 199 E HN 0.895 nan 8.360 nan 0.000 0.466 200 H N -0.304 118.659 119.070 -0.178 0.000 2.448 200 H HA 0.027 4.586 4.556 0.004 0.000 0.292 200 H C 2.087 177.280 175.328 -0.225 0.000 1.035 200 H CA 0.538 56.405 56.048 -0.302 0.000 1.349 200 H CB 0.263 29.534 29.762 -0.818 0.000 1.425 200 H HN 0.094 nan 8.280 nan 0.000 0.539 201 L N 0.519 121.685 121.223 -0.094 0.000 1.955 201 L HA -0.214 4.128 4.340 0.004 0.000 0.213 201 L C 2.512 179.384 176.870 0.003 0.000 1.072 201 L CA 1.457 56.267 54.840 -0.050 0.000 0.755 201 L CB -0.603 41.419 42.059 -0.062 0.000 0.888 201 L HN 0.382 nan 8.230 nan 0.000 0.432 202 A N -0.570 122.243 122.820 -0.012 0.000 2.032 202 A HA -0.227 4.096 4.320 0.004 0.000 0.221 202 A C 2.288 179.906 177.584 0.056 0.000 1.165 202 A CA 1.935 53.980 52.037 0.013 0.000 0.645 202 A CB -0.661 18.335 19.000 -0.008 0.000 0.807 202 A HN 0.627 nan 8.150 nan 0.000 0.453 203 A N -0.413 122.447 122.820 0.068 0.000 1.903 203 A HA 0.131 4.453 4.320 0.004 0.000 0.213 203 A C 2.217 179.932 177.584 0.218 0.000 1.185 203 A CA 1.620 53.739 52.037 0.135 0.000 0.628 203 A CB -0.915 18.167 19.000 0.137 0.000 0.830 203 A HN 1.060 nan 8.150 nan 0.000 0.446 204 V N -2.499 117.537 119.914 0.203 0.000 2.951 204 V HA 0.007 4.130 4.120 0.004 0.000 0.255 204 V C 2.164 178.408 176.094 0.251 0.000 1.088 204 V CA 1.588 64.053 62.300 0.276 0.000 1.109 204 V CB -0.859 31.106 31.823 0.237 0.000 0.724 204 V HN 0.455 nan 8.190 nan 0.000 0.471 205 R N 0.728 121.323 120.500 0.158 0.000 2.070 205 R HA -0.037 4.306 4.340 0.004 0.000 0.233 205 R C 2.565 178.953 176.300 0.146 0.000 1.137 205 R CA 1.749 57.925 56.100 0.127 0.000 0.945 205 R CB -0.727 29.617 30.300 0.074 0.000 0.845 205 R HN 0.586 nan 8.270 nan 0.000 0.430 206 A N 0.391 123.300 122.820 0.148 0.000 1.869 206 A HA -0.290 4.032 4.320 0.004 0.000 0.218 206 A C 1.999 179.703 177.584 0.201 0.000 1.203 206 A CA 1.812 53.936 52.037 0.145 0.000 0.638 206 A CB -1.166 17.914 19.000 0.133 0.000 0.831 206 A HN 0.551 nan 8.150 nan 0.000 0.450 207 Y N 0.509 120.923 120.300 0.190 0.000 2.014 207 Y HA -0.351 4.201 4.550 0.004 0.000 0.272 207 Y C 2.627 178.708 175.900 0.303 0.000 1.164 207 Y CA 2.876 61.158 58.100 0.304 0.000 1.114 207 Y CB -0.460 38.203 38.460 0.338 0.000 0.961 207 Y HN 0.396 nan 8.280 nan 0.000 0.489 208 R N 0.403 121.126 120.500 0.372 0.000 2.133 208 R HA -0.276 4.066 4.340 0.004 0.000 0.247 208 R C 2.144 178.478 176.300 0.057 0.000 1.151 208 R CA 2.135 58.364 56.100 0.216 0.000 0.971 208 R CB -0.485 29.938 30.300 0.205 0.000 0.866 208 R HN 0.553 nan 8.270 nan 0.000 0.447 209 E N 0.378 120.598 120.200 0.034 0.000 2.021 209 E HA -0.238 4.115 4.350 0.004 0.000 0.200 209 E C 1.971 178.471 176.600 -0.166 0.000 1.015 209 E CA 1.979 58.353 56.400 -0.042 0.000 0.824 209 E CB -0.061 29.625 29.700 -0.024 0.000 0.762 209 E HN 0.401 nan 8.360 nan 0.000 0.454 210 E N -1.233 118.790 120.200 -0.296 0.000 2.097 210 E HA -0.195 4.157 4.350 0.004 0.000 0.196 210 E C 1.434 177.460 176.600 -0.957 0.000 1.000 210 E CA 1.354 57.339 56.400 -0.691 0.000 0.804 210 E CB 0.049 29.159 29.700 -0.984 0.000 0.740 210 E HN 0.288 nan 8.360 nan 0.000 0.454 211 F N -1.161 118.646 119.950 -0.238 0.000 2.778 211 F HA 0.257 4.786 4.527 0.004 0.000 0.314 211 F C 1.214 176.942 175.800 -0.120 0.000 1.073 211 F CA -0.099 57.763 58.000 -0.230 0.000 1.218 211 F CB -0.013 38.731 39.000 -0.426 0.000 1.037 211 F HN -0.169 nan 8.300 nan 0.000 0.594 212 G N 1.930 110.763 108.800 0.054 0.000 2.321 212 G HA2 0.327 4.290 3.960 0.004 0.000 0.237 212 G HA3 0.327 4.290 3.960 0.004 0.000 0.237 212 G C -0.025 174.906 174.900 0.052 0.000 1.282 212 G CA -0.015 45.136 45.100 0.086 0.000 0.886 212 G HN -0.030 nan 8.290 nan 0.000 0.528 213 V N 0.000 119.952 119.914 0.064 0.000 2.409 213 V HA 0.000 4.123 4.120 0.004 0.000 0.244 213 V CA 0.000 62.325 62.300 0.042 0.000 1.235 213 V CB 0.000 31.851 31.823 0.046 0.000 1.184 213 V HN 0.000 nan 8.190 nan 0.000 0.556