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 1oro_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKPYQRQFIE FALSKQVLKF GEFTLKSGRK SPYFFNAGLF NTGRDLALLG DATA SEQUENCE RFYAEALVDS GIEFDLLFGP AYKGIPIATT TAVALAEHHD LDLPYCFNRK DATA SEQUENCE EAKDHGEGGN LVGSALQGRV MLVDDVITAG TAIRESMEII QANGATLAGV DATA SEQUENCE LISLDRQERG RGEISAIQEV ERDYNCKVIS IITLKDLIAY LEEKPEMAEH DATA SEQUENCE LAAVKAYREE 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 0.000 176.249 176.300 -0.084 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 K N 1.396 121.692 120.400 -0.173 0.000 2.138 2 K HA 0.421 4.741 4.320 0.001 0.000 0.251 2 K C -1.719 174.801 176.600 -0.135 0.000 1.015 2 K CA -1.326 54.872 56.287 -0.148 0.000 0.917 2 K CB 0.741 33.120 32.500 -0.201 0.000 1.021 2 K HN 0.434 nan 8.250 nan 0.000 0.485 3 P HA -0.231 nan 4.420 nan 0.000 0.215 3 P C 1.155 178.521 177.300 0.110 0.000 1.153 3 P CA 1.711 64.850 63.100 0.066 0.000 0.853 3 P CB -0.125 31.641 31.700 0.110 0.000 0.788 4 Y N 0.456 120.836 120.300 0.132 0.000 2.333 4 Y HA -0.094 4.457 4.550 0.001 0.000 0.290 4 Y C 2.277 178.276 175.900 0.165 0.000 1.144 4 Y CA 0.894 59.129 58.100 0.225 0.000 1.228 4 Y CB -1.778 36.817 38.460 0.226 0.000 0.985 4 Y HN -0.013 nan 8.280 nan 0.000 0.542 5 Q N 0.545 120.103 119.800 -0.403 0.000 2.096 5 Q HA -0.089 4.251 4.340 0.001 0.000 0.197 5 Q C 2.415 178.353 176.000 -0.103 0.000 0.964 5 Q CA 1.210 56.828 55.803 -0.308 0.000 0.838 5 Q CB -0.218 28.261 28.738 -0.432 0.000 0.906 5 Q HN 0.552 nan 8.270 nan 0.000 0.444 6 R N 1.089 121.549 120.500 -0.066 0.000 2.096 6 R HA -0.170 4.170 4.340 0.001 0.000 0.235 6 R C 2.047 178.329 176.300 -0.031 0.000 1.127 6 R CA 1.480 57.568 56.100 -0.021 0.000 0.968 6 R CB 0.074 30.428 30.300 0.090 0.000 0.861 6 R HN 0.309 nan 8.270 nan 0.000 0.440 7 Q N -0.593 119.240 119.800 0.055 0.000 2.084 7 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 7 Q C 1.891 177.861 176.000 -0.049 0.000 0.978 7 Q CA 1.759 57.632 55.803 0.117 0.000 0.844 7 Q CB -0.223 28.709 28.738 0.323 0.000 0.898 7 Q HN 0.330 nan 8.270 nan 0.000 0.426 8 F N 1.167 120.819 119.950 -0.497 0.000 2.134 8 F HA -0.172 4.356 4.527 0.000 0.000 0.299 8 F C 1.818 177.475 175.800 -0.239 0.000 1.097 8 F CA 1.106 58.637 58.000 -0.781 0.000 1.264 8 F CB -0.099 38.422 39.000 -0.798 0.000 1.001 8 F HN -0.042 nan 8.300 nan 0.000 0.479 9 I N 0.306 120.717 120.570 -0.265 0.000 2.163 9 I HA -0.306 3.864 4.170 0.001 0.000 0.243 9 I C 2.277 178.170 176.117 -0.374 0.000 1.085 9 I CA 1.868 62.940 61.300 -0.379 0.000 1.347 9 I CB -0.586 37.103 38.000 -0.518 0.000 1.044 9 I HN 0.183 nan 8.210 nan 0.000 0.408 10 E N 0.292 120.335 120.200 -0.262 0.000 2.110 10 E HA -0.247 4.103 4.350 0.001 0.000 0.193 10 E C 2.046 178.640 176.600 -0.009 0.000 0.988 10 E CA 1.277 57.622 56.400 -0.092 0.000 0.804 10 E CB -0.217 29.505 29.700 0.036 0.000 0.745 10 E HN 0.398 nan 8.360 nan 0.000 0.458 11 F N 1.769 121.618 119.950 -0.169 0.000 2.095 11 F HA -0.196 4.332 4.527 0.001 0.000 0.298 11 F C 2.158 177.888 175.800 -0.116 0.000 1.104 11 F CA 1.557 59.505 58.000 -0.087 0.000 1.232 11 F CB -0.714 38.241 39.000 -0.075 0.000 0.987 11 F HN -0.052 nan 8.300 nan 0.000 0.475 12 A N 0.717 123.217 122.820 -0.533 0.000 1.933 12 A HA -0.105 4.215 4.320 0.001 0.000 0.218 12 A C 2.421 179.712 177.584 -0.488 0.000 1.175 12 A CA 1.690 53.330 52.037 -0.662 0.000 0.628 12 A CB -1.162 17.450 19.000 -0.648 0.000 0.814 12 A HN 0.519 nan 8.150 nan 0.000 0.444 13 L N 0.318 121.353 121.223 -0.313 0.000 1.994 13 L HA -0.196 4.144 4.340 0.001 0.000 0.208 13 L C 3.079 179.858 176.870 -0.152 0.000 1.071 13 L CA 1.732 56.454 54.840 -0.197 0.000 0.745 13 L CB -0.578 41.438 42.059 -0.072 0.000 0.892 13 L HN 0.612 nan 8.230 nan 0.000 0.431 14 S N -0.728 114.911 115.700 -0.101 0.000 2.419 14 S HA -0.146 4.325 4.470 0.001 0.000 0.235 14 S C 1.660 176.201 174.600 -0.098 0.000 1.019 14 S CA 0.876 59.049 58.200 -0.046 0.000 0.982 14 S CB -0.231 62.994 63.200 0.042 0.000 0.789 14 S HN 0.285 nan 8.310 nan 0.000 0.490 15 K N 0.530 120.798 120.400 -0.219 0.000 2.387 15 K HA 0.223 4.544 4.320 0.001 0.000 0.198 15 K C 0.162 176.565 176.600 -0.329 0.000 1.022 15 K CA 0.062 56.189 56.287 -0.265 0.000 1.128 15 K CB -0.091 32.185 32.500 -0.374 0.000 0.853 15 K HN 0.328 nan 8.250 nan 0.000 0.523 16 Q N -0.787 118.835 119.800 -0.297 0.000 2.481 16 Q HA -0.165 4.176 4.340 0.001 0.000 0.258 16 Q C 1.119 176.854 176.000 -0.442 0.000 0.961 16 Q CA 0.660 56.297 55.803 -0.277 0.000 1.121 16 Q CB -2.748 25.888 28.738 -0.171 0.000 1.503 16 Q HN 0.142 nan 8.270 nan 0.000 0.544 17 V N -0.745 118.763 119.914 -0.678 0.000 2.591 17 V HA -0.038 4.082 4.120 0.001 0.000 0.249 17 V C 0.988 176.485 176.094 -0.994 0.000 1.053 17 V CA 1.476 63.160 62.300 -1.026 0.000 1.068 17 V CB 0.020 30.900 31.823 -1.572 0.000 0.689 17 V HN 0.328 nan 8.190 nan 0.000 0.462 18 L N 1.188 122.000 121.223 -0.685 0.000 2.305 18 L HA 0.510 4.850 4.340 0.001 0.000 0.284 18 L C -0.512 176.080 176.870 -0.462 0.000 1.013 18 L CA -0.127 54.406 54.840 -0.511 0.000 0.819 18 L CB 1.068 42.914 42.059 -0.355 0.000 1.227 18 L HN -0.002 nan 8.230 nan 0.000 0.417 19 K N 5.008 125.145 120.400 -0.438 0.000 2.378 19 K HA 0.517 4.837 4.320 0.001 0.000 0.252 19 K C -1.558 174.919 176.600 -0.206 0.000 0.931 19 K CA -0.481 55.666 56.287 -0.233 0.000 0.794 19 K CB 1.953 34.455 32.500 0.003 0.000 1.181 19 K HN 0.309 nan 8.250 nan 0.000 0.425 20 F N 1.100 121.114 119.950 0.106 0.000 2.411 20 F HA 0.531 5.059 4.527 0.001 0.000 0.352 20 F C 0.964 176.875 175.800 0.184 0.000 1.123 20 F CA 0.032 58.051 58.000 0.033 0.000 1.044 20 F CB 1.750 40.385 39.000 -0.609 0.000 1.135 20 F HN 0.787 nan 8.300 nan 0.000 0.461 21 G N 2.219 111.364 108.800 0.576 0.000 2.825 21 G HA2 0.331 4.291 3.960 0.001 0.000 0.100 21 G HA3 0.331 4.291 3.960 0.001 0.000 0.100 21 G C -1.321 173.576 174.900 -0.005 0.000 1.195 21 G CA -0.517 44.696 45.100 0.188 0.000 1.317 21 G HN 0.228 nan 8.290 nan 0.000 0.632 22 E N 0.165 120.017 120.200 -0.580 0.000 2.317 22 E HA 0.540 4.890 4.350 0.001 0.000 0.270 22 E C -1.891 174.266 176.600 -0.740 0.000 0.899 22 E CA -0.230 55.954 56.400 -0.360 0.000 0.814 22 E CB 1.795 31.382 29.700 -0.189 0.000 1.296 22 E HN 0.264 nan 8.360 nan 0.000 0.404 23 F N 0.010 119.914 119.950 -0.078 0.000 2.565 23 F HA 0.344 4.872 4.527 0.001 0.000 0.313 23 F C 0.673 176.401 175.800 -0.119 0.000 1.091 23 F CA -0.861 57.047 58.000 -0.154 0.000 0.915 23 F CB 1.883 40.732 39.000 -0.252 0.000 1.208 23 F HN -0.062 nan 8.300 nan 0.000 0.453 24 T N 4.580 119.157 114.554 0.037 0.000 2.782 24 T HA 0.323 4.674 4.350 0.001 0.000 0.298 24 T C 0.192 174.899 174.700 0.011 0.000 0.944 24 T CA -0.365 61.743 62.100 0.014 0.000 1.001 24 T CB -0.121 68.742 68.868 -0.009 0.000 0.932 24 T HN 0.197 nan 8.240 nan 0.000 0.524 25 L N 3.345 124.574 121.223 0.010 0.000 2.483 25 L HA 0.116 4.456 4.340 0.001 0.000 0.277 25 L C 1.641 178.510 176.870 -0.002 0.000 1.248 25 L CA 0.451 55.289 54.840 -0.002 0.000 0.825 25 L CB 0.401 42.441 42.059 -0.032 0.000 1.096 25 L HN 0.512 nan 8.230 nan 0.000 0.512 26 K N -0.347 120.057 120.400 0.007 0.000 2.152 26 K HA -0.139 4.182 4.320 0.001 0.000 0.206 26 K C 1.694 178.295 176.600 0.001 0.000 1.048 26 K CA 1.539 57.831 56.287 0.009 0.000 0.933 26 K CB -0.586 31.925 32.500 0.018 0.000 0.721 26 K HN 0.682 nan 8.250 nan 0.000 0.447 27 S N -0.962 114.732 115.700 -0.009 0.000 2.481 27 S HA 0.143 4.614 4.470 0.001 0.000 0.231 27 S C 1.719 176.308 174.600 -0.019 0.000 0.996 27 S CA 0.449 58.640 58.200 -0.016 0.000 0.942 27 S CB -0.120 63.059 63.200 -0.036 0.000 0.768 27 S HN 0.516 nan 8.310 nan 0.000 0.520 28 G N 1.197 109.986 108.800 -0.017 0.000 2.278 28 G HA2 -0.214 3.747 3.960 0.001 0.000 0.210 28 G HA3 -0.214 3.747 3.960 0.001 0.000 0.210 28 G C 0.220 175.115 174.900 -0.009 0.000 1.000 28 G CA -0.351 44.745 45.100 -0.007 0.000 0.635 28 G HN 0.534 nan 8.290 nan 0.000 0.495 29 R N 0.835 121.304 120.500 -0.051 0.000 2.784 29 R HA 0.448 4.789 4.340 0.001 0.000 0.266 29 R C 0.001 176.318 176.300 0.029 0.000 1.044 29 R CA 0.283 56.345 56.100 -0.063 0.000 1.151 29 R CB 0.356 30.481 30.300 -0.292 0.000 1.037 29 R HN 0.193 nan 8.270 nan 0.000 0.478 30 K N 1.107 121.575 120.400 0.114 0.000 2.281 30 K HA 0.167 4.487 4.320 0.001 0.000 0.272 30 K C -0.488 176.208 176.600 0.160 0.000 1.048 30 K CA -0.233 56.123 56.287 0.115 0.000 0.898 30 K CB 1.820 34.390 32.500 0.117 0.000 1.128 30 K HN 0.346 nan 8.250 nan 0.000 0.460 31 S N 2.775 118.492 115.700 0.029 0.000 2.565 31 S HA 0.355 4.825 4.470 0.001 0.000 0.290 31 S C -2.044 172.584 174.600 0.048 0.000 1.150 31 S CA -1.904 56.172 58.200 -0.207 0.000 1.058 31 S CB 0.975 63.903 63.200 -0.454 0.000 1.032 31 S HN 0.286 nan 8.310 nan 0.000 0.510 32 P HA 0.160 nan 4.420 nan 0.000 0.245 32 P C -0.941 176.703 177.300 0.575 0.000 1.212 32 P CA 0.568 63.867 63.100 0.331 0.000 0.774 32 P CB -0.182 31.721 31.700 0.338 0.000 0.999 33 Y N -3.148 117.311 120.300 0.265 0.000 2.670 33 Y HA 0.711 5.261 4.550 0.001 0.000 0.334 33 Y C -1.910 173.914 175.900 -0.127 0.000 1.185 33 Y CA -2.508 55.669 58.100 0.128 0.000 1.053 33 Y CB 0.648 39.095 38.460 -0.021 0.000 1.298 33 Y HN -0.260 nan 8.280 nan 0.000 0.459 34 F N 2.919 122.419 119.950 -0.751 0.000 2.581 34 F HA 0.723 5.250 4.527 0.001 0.000 0.311 34 F C -2.463 173.033 175.800 -0.507 0.000 1.113 34 F CA -2.104 55.313 58.000 -0.972 0.000 0.935 34 F CB 1.774 39.644 39.000 -1.883 0.000 1.232 34 F HN 0.601 nan 8.300 nan 0.000 0.445 35 F N 6.353 125.631 119.950 -1.120 0.000 2.529 35 F HA 0.555 5.082 4.527 0.001 0.000 0.320 35 F C -1.262 173.891 175.800 -1.079 0.000 1.118 35 F CA -0.429 57.045 58.000 -0.876 0.000 0.915 35 F CB 1.275 40.042 39.000 -0.388 0.000 1.161 35 F HN 0.509 nan 8.300 nan 0.000 0.445 36 N N 4.143 121.975 118.700 -1.447 0.000 2.701 36 N HA 0.286 5.027 4.740 0.001 0.000 0.258 36 N C -0.089 174.874 175.510 -0.912 0.000 1.262 36 N CA 0.245 52.717 53.050 -0.962 0.000 0.780 36 N CB 1.456 39.417 38.487 -0.878 0.000 1.380 36 N HN 0.724 nan 8.380 nan 0.000 0.548 37 A N 1.679 124.123 122.820 -0.625 0.000 2.125 37 A HA 0.050 4.370 4.320 0.001 0.000 0.219 37 A C 1.859 179.315 177.584 -0.215 0.000 1.156 37 A CA 1.613 53.434 52.037 -0.360 0.000 0.671 37 A CB -0.592 18.564 19.000 0.260 0.000 0.794 37 A HN 0.622 nan 8.150 nan 0.000 0.459 38 G N -0.370 108.304 108.800 -0.210 0.000 2.498 38 G HA2 -0.089 3.871 3.960 0.001 0.000 0.219 38 G HA3 -0.089 3.871 3.960 0.001 0.000 0.219 38 G C 1.212 176.013 174.900 -0.165 0.000 1.119 38 G CA 0.722 45.749 45.100 -0.121 0.000 0.766 38 G HN 0.495 nan 8.290 nan 0.000 0.552 39 L N -0.117 120.899 121.223 -0.346 0.000 2.599 39 L HA 0.249 4.589 4.340 0.001 0.000 0.230 39 L C 0.267 176.957 176.870 -0.300 0.000 1.141 39 L CA -0.301 54.333 54.840 -0.344 0.000 0.877 39 L CB -0.036 41.754 42.059 -0.449 0.000 1.009 39 L HN 0.031 nan 8.230 nan 0.000 0.447 40 F N 1.594 121.454 119.950 -0.150 0.000 2.605 40 F HA 0.107 4.635 4.527 0.001 0.000 0.352 40 F C 1.030 176.813 175.800 -0.028 0.000 1.236 40 F CA -0.983 56.969 58.000 -0.080 0.000 1.267 40 F CB -0.517 38.480 39.000 -0.005 0.000 1.632 40 F HN 0.192 nan 8.300 nan 0.000 0.639 41 N N -0.812 117.956 118.700 0.114 0.000 2.273 41 N HA 0.076 4.816 4.740 0.001 0.000 0.231 41 N C 0.005 175.553 175.510 0.063 0.000 1.134 41 N CA -0.135 52.954 53.050 0.064 0.000 0.856 41 N CB -0.115 38.378 38.487 0.009 0.000 1.068 41 N HN 0.293 nan 8.380 nan 0.000 0.510 42 T N -6.291 108.320 114.554 0.096 0.000 2.887 42 T HA 0.622 4.972 4.350 0.001 0.000 0.292 42 T C 1.182 175.927 174.700 0.074 0.000 1.087 42 T CA -0.427 61.717 62.100 0.073 0.000 1.009 42 T CB 1.327 70.239 68.868 0.074 0.000 1.203 42 T HN -0.058 nan 8.240 nan 0.000 0.518 43 G N 0.245 109.074 108.800 0.049 0.000 2.446 43 G HA2 -0.226 3.735 3.960 0.001 0.000 0.217 43 G HA3 -0.226 3.735 3.960 0.001 0.000 0.217 43 G C 1.451 176.375 174.900 0.041 0.000 1.168 43 G CA 1.006 46.126 45.100 0.034 0.000 0.771 43 G HN 0.882 nan 8.290 nan 0.000 0.551 44 R N 0.269 120.803 120.500 0.057 0.000 2.092 44 R HA -0.072 4.268 4.340 0.001 0.000 0.231 44 R C 2.062 178.421 176.300 0.098 0.000 1.119 44 R CA 1.638 57.771 56.100 0.055 0.000 0.970 44 R CB -0.270 30.070 30.300 0.066 0.000 0.864 44 R HN 0.211 nan 8.270 nan 0.000 0.440 45 D N 0.774 121.293 120.400 0.198 0.000 2.104 45 D HA -0.185 4.456 4.640 0.001 0.000 0.194 45 D C 1.972 178.386 176.300 0.191 0.000 0.994 45 D CA 1.212 55.434 54.000 0.370 0.000 0.830 45 D CB -0.241 40.794 40.800 0.392 0.000 0.959 45 D HN 0.254 nan 8.370 nan 0.000 0.452 46 L N 0.552 121.835 121.223 0.099 0.000 2.017 46 L HA -0.185 4.156 4.340 0.001 0.000 0.208 46 L C 2.516 179.373 176.870 -0.023 0.000 1.073 46 L CA 1.220 56.075 54.840 0.025 0.000 0.745 46 L CB -0.443 41.624 42.059 0.012 0.000 0.894 46 L HN -0.005 nan 8.230 nan 0.000 0.432 47 A N 0.172 122.975 122.820 -0.028 0.000 1.865 47 A HA -0.203 4.117 4.320 0.001 0.000 0.217 47 A C 2.229 179.718 177.584 -0.158 0.000 1.191 47 A CA 1.647 53.645 52.037 -0.064 0.000 0.623 47 A CB -0.802 18.169 19.000 -0.048 0.000 0.826 47 A HN 0.363 nan 8.150 nan 0.000 0.444 48 L N -1.245 119.836 121.223 -0.236 0.000 2.056 48 L HA -0.156 4.185 4.340 0.001 0.000 0.207 48 L C 2.598 179.261 176.870 -0.346 0.000 1.078 48 L CA 1.177 55.718 54.840 -0.498 0.000 0.749 48 L CB -0.630 40.943 42.059 -0.810 0.000 0.901 48 L HN 0.463 nan 8.230 nan 0.000 0.433 49 L N 0.584 121.772 121.223 -0.058 0.000 2.013 49 L HA -0.140 4.201 4.340 0.001 0.000 0.212 49 L C 2.395 179.368 176.870 0.171 0.000 1.073 49 L CA 2.291 57.242 54.840 0.185 0.000 0.753 49 L CB -1.140 40.909 42.059 -0.017 0.000 0.890 49 L HN 0.158 nan 8.230 nan 0.000 0.432 50 G N -1.089 107.709 108.800 -0.004 0.000 2.442 50 G HA2 -0.264 3.697 3.960 0.001 0.000 0.219 50 G HA3 -0.264 3.697 3.960 0.001 0.000 0.219 50 G C 1.758 176.649 174.900 -0.015 0.000 1.141 50 G CA 0.767 45.857 45.100 -0.017 0.000 0.763 50 G HN 0.405 nan 8.290 nan 0.000 0.554 51 R N -0.945 119.453 120.500 -0.171 0.000 2.115 51 R HA 0.040 4.380 4.340 0.001 0.000 0.230 51 R C 2.258 178.379 176.300 -0.299 0.000 1.111 51 R CA 0.799 56.709 56.100 -0.317 0.000 0.976 51 R CB -0.315 29.621 30.300 -0.607 0.000 0.870 51 R HN 0.396 nan 8.270 nan 0.000 0.445 52 F N -0.811 119.121 119.950 -0.030 0.000 2.163 52 F HA -0.095 4.433 4.527 0.001 0.000 0.297 52 F C 1.927 177.653 175.800 -0.125 0.000 1.094 52 F CA 0.830 58.802 58.000 -0.047 0.000 1.290 52 F CB -0.791 38.237 39.000 0.048 0.000 1.017 52 F HN -0.074 nan 8.300 nan 0.000 0.483 53 Y N 0.112 120.419 120.300 0.010 0.000 2.145 53 Y HA -0.218 4.332 4.550 0.001 0.000 0.286 53 Y C 2.563 178.384 175.900 -0.131 0.000 1.145 53 Y CA 1.405 59.463 58.100 -0.071 0.000 1.148 53 Y CB -1.040 37.388 38.460 -0.054 0.000 0.981 53 Y HN 0.019 nan 8.280 nan 0.000 0.507 54 A N -0.153 122.684 122.820 0.028 0.000 1.908 54 A HA -0.202 4.118 4.320 0.001 0.000 0.218 54 A C 2.189 179.596 177.584 -0.296 0.000 1.181 54 A CA 1.831 53.794 52.037 -0.123 0.000 0.627 54 A CB -0.515 18.448 19.000 -0.061 0.000 0.818 54 A HN 0.342 nan 8.150 nan 0.000 0.445 55 E N -0.105 119.936 120.200 -0.264 0.000 2.038 55 E HA -0.173 4.177 4.350 0.001 0.000 0.195 55 E C 2.414 178.707 176.600 -0.512 0.000 1.000 55 E CA 1.404 57.544 56.400 -0.433 0.000 0.803 55 E CB -0.637 28.677 29.700 -0.644 0.000 0.750 55 E HN 0.540 nan 8.360 nan 0.000 0.448 56 A N 1.040 123.610 122.820 -0.417 0.000 1.933 56 A HA -0.174 4.147 4.320 0.001 0.000 0.218 56 A C 2.238 179.735 177.584 -0.145 0.000 1.175 56 A CA 1.339 53.259 52.037 -0.195 0.000 0.628 56 A CB -0.586 18.344 19.000 -0.116 0.000 0.814 56 A HN 0.250 nan 8.150 nan 0.000 0.444 57 L N -0.113 121.009 121.223 -0.168 0.000 1.994 57 L HA -0.101 4.240 4.340 0.001 0.000 0.208 57 L C 2.439 179.252 176.870 -0.095 0.000 1.071 57 L CA 1.998 56.746 54.840 -0.154 0.000 0.745 57 L CB -0.677 41.272 42.059 -0.182 0.000 0.892 57 L HN 0.158 nan 8.230 nan 0.000 0.431 58 V N -0.141 119.687 119.914 -0.143 0.000 2.358 58 V HA -0.268 3.852 4.120 0.001 0.000 0.246 58 V C 2.294 178.363 176.094 -0.042 0.000 1.047 58 V CA 1.860 64.104 62.300 -0.093 0.000 1.035 58 V CB -0.737 30.951 31.823 -0.225 0.000 0.658 58 V HN 0.560 nan 8.190 nan 0.000 0.452 59 D N 0.299 120.656 120.400 -0.071 0.000 2.219 59 D HA -0.156 4.485 4.640 0.001 0.000 0.205 59 D C 2.275 178.588 176.300 0.022 0.000 0.970 59 D CA 1.386 55.382 54.000 -0.006 0.000 0.851 59 D CB -0.052 40.756 40.800 0.013 0.000 0.943 59 D HN 0.534 nan 8.370 nan 0.000 0.488 60 S N -1.005 114.697 115.700 0.004 0.000 2.402 60 S HA 0.042 4.513 4.470 0.001 0.000 0.229 60 S C 2.067 176.685 174.600 0.030 0.000 1.021 60 S CA 1.117 59.325 58.200 0.013 0.000 0.974 60 S CB -0.649 62.544 63.200 -0.012 0.000 0.800 60 S HN 0.513 nan 8.310 nan 0.000 0.484 61 G N 1.040 109.865 108.800 0.043 0.000 2.155 61 G HA2 -0.249 3.711 3.960 0.001 0.000 0.257 61 G HA3 -0.249 3.711 3.960 0.001 0.000 0.257 61 G C 0.057 175.004 174.900 0.079 0.000 0.983 61 G CA 0.399 45.534 45.100 0.059 0.000 0.676 61 G HN 0.626 nan 8.290 nan 0.000 0.528 62 I N 0.866 121.491 120.570 0.092 0.000 2.529 62 I HA 0.210 4.380 4.170 0.001 0.000 0.284 62 I C 0.774 177.030 176.117 0.232 0.000 1.082 62 I CA -0.197 61.171 61.300 0.114 0.000 1.406 62 I CB 0.732 38.771 38.000 0.065 0.000 1.405 62 I HN 0.170 nan 8.210 nan 0.000 0.548 63 E N 6.181 126.493 120.200 0.186 0.000 2.283 63 E HA 0.444 4.794 4.350 0.001 0.000 0.278 63 E C -1.178 175.601 176.600 0.299 0.000 1.027 63 E CA -0.228 56.282 56.400 0.183 0.000 0.843 63 E CB 1.097 30.841 29.700 0.072 0.000 1.062 63 E HN 0.375 nan 8.360 nan 0.000 0.401 64 F N -0.303 119.652 119.950 0.009 0.000 2.654 64 F HA 0.414 4.941 4.527 0.001 0.000 0.308 64 F C -0.357 175.453 175.800 0.016 0.000 1.108 64 F CA -1.103 56.906 58.000 0.014 0.000 0.957 64 F CB 1.066 40.079 39.000 0.022 0.000 1.309 64 F HN 0.185 nan 8.300 nan 0.000 0.446 65 D N 1.145 121.558 120.400 0.022 0.000 2.379 65 D HA 0.180 4.821 4.640 0.001 0.000 0.218 65 D C 0.046 176.358 176.300 0.020 0.000 1.006 65 D CA 1.185 55.145 54.000 -0.066 0.000 0.893 65 D CB 0.942 41.733 40.800 -0.016 0.000 1.019 65 D HN 0.490 nan 8.370 nan 0.000 0.503 66 L N -1.592 119.746 121.223 0.192 0.000 2.469 66 L HA 0.501 4.841 4.340 0.001 0.000 0.256 66 L C -1.540 175.541 176.870 0.351 0.000 1.006 66 L CA -1.031 53.952 54.840 0.238 0.000 0.832 66 L CB 1.676 43.821 42.059 0.144 0.000 1.421 66 L HN -0.294 nan 8.230 nan 0.000 0.410 67 L N 2.266 123.685 121.223 0.327 0.000 2.289 67 L HA 0.540 4.880 4.340 0.001 0.000 0.285 67 L C -1.089 175.957 176.870 0.294 0.000 1.049 67 L CA -0.203 54.803 54.840 0.277 0.000 0.804 67 L CB 1.402 43.605 42.059 0.240 0.000 1.195 67 L HN 0.666 nan 8.230 nan 0.000 0.428 68 F N 2.014 122.022 119.950 0.097 0.000 2.467 68 F HA 0.712 5.239 4.527 0.001 0.000 0.336 68 F C 0.280 176.131 175.800 0.085 0.000 1.123 68 F CA -0.637 57.413 58.000 0.084 0.000 0.964 68 F CB 1.702 40.724 39.000 0.036 0.000 1.136 68 F HN 0.334 nan 8.300 nan 0.000 0.447 69 G N 6.043 114.531 108.800 -0.520 0.000 2.502 69 G HA2 0.565 4.525 3.960 0.001 0.000 0.311 69 G HA3 0.565 4.525 3.960 0.001 0.000 0.311 69 G C -3.234 171.279 174.900 -0.645 0.000 1.270 69 G CA -1.857 43.008 45.100 -0.392 0.000 0.948 69 G HN 0.397 nan 8.290 nan 0.000 0.487 70 P HA 0.322 nan 4.420 nan 0.000 0.275 70 P C 0.120 177.306 177.300 -0.190 0.000 1.227 70 P CA -0.130 62.821 63.100 -0.248 0.000 0.781 70 P CB 1.251 32.950 31.700 -0.001 0.000 0.906 71 A N 2.933 125.634 122.820 -0.198 0.000 2.440 71 A HA 0.155 4.476 4.320 0.001 0.000 0.251 71 A C -0.056 177.457 177.584 -0.118 0.000 1.089 71 A CA 0.325 52.163 52.037 -0.332 0.000 0.779 71 A CB -0.404 18.259 19.000 -0.562 0.000 1.022 71 A HN 0.602 nan 8.150 nan 0.000 0.492 72 Y N 1.129 121.410 120.300 -0.032 0.000 2.500 72 Y HA 0.043 4.593 4.550 0.000 0.000 0.284 72 Y C 2.095 177.939 175.900 -0.093 0.000 1.118 72 Y CA 1.043 59.101 58.100 -0.069 0.000 1.241 72 Y CB 0.045 38.476 38.460 -0.049 0.000 1.171 72 Y HN 0.725 nan 8.280 nan 0.000 0.540 73 K N -0.078 120.379 120.400 0.095 0.000 2.074 73 K HA -0.181 4.139 4.320 0.001 0.000 0.209 73 K C 2.279 178.860 176.600 -0.031 0.000 1.048 73 K CA 1.510 57.818 56.287 0.034 0.000 0.926 73 K CB -0.693 31.836 32.500 0.049 0.000 0.713 73 K HN 0.400 nan 8.250 nan 0.000 0.444 74 G N 1.255 110.015 108.800 -0.065 0.000 2.471 74 G HA2 -0.177 3.784 3.960 0.001 0.000 0.219 74 G HA3 -0.177 3.784 3.960 0.001 0.000 0.219 74 G C 1.448 176.236 174.900 -0.185 0.000 1.125 74 G CA 0.440 45.469 45.100 -0.119 0.000 0.775 74 G HN 0.147 nan 8.290 nan 0.000 0.548 75 I N 1.700 122.122 120.570 -0.247 0.000 2.099 75 I HA -0.123 4.047 4.170 0.001 0.000 0.239 75 I C 0.214 176.169 176.117 -0.270 0.000 1.066 75 I CA 1.244 62.315 61.300 -0.383 0.000 1.324 75 I CB -1.096 36.526 38.000 -0.630 0.000 1.037 75 I HN 0.138 nan 8.210 nan 0.000 0.401 76 P HA -0.121 nan 4.420 nan 0.000 0.219 76 P C 1.900 179.102 177.300 -0.163 0.000 1.150 76 P CA 1.656 64.665 63.100 -0.152 0.000 0.814 76 P CB -0.063 31.582 31.700 -0.091 0.000 0.787 77 I N 0.183 120.643 120.570 -0.185 0.000 2.202 77 I HA -0.192 3.978 4.170 0.001 0.000 0.242 77 I C 2.647 178.598 176.117 -0.277 0.000 1.091 77 I CA 1.465 62.591 61.300 -0.291 0.000 1.368 77 I CB -1.026 36.752 38.000 -0.369 0.000 1.058 77 I HN -0.096 nan 8.210 nan 0.000 0.410 78 A N 0.692 123.399 122.820 -0.188 0.000 1.902 78 A HA -0.183 4.137 4.320 0.001 0.000 0.217 78 A C 2.399 179.918 177.584 -0.109 0.000 1.181 78 A CA 2.405 54.385 52.037 -0.095 0.000 0.623 78 A CB -1.074 17.929 19.000 0.005 0.000 0.818 78 A HN 0.386 nan 8.150 nan 0.000 0.443 79 T N -0.909 113.542 114.554 -0.172 0.000 2.622 79 T HA -0.163 4.187 4.350 0.001 0.000 0.266 79 T C 2.126 176.708 174.700 -0.197 0.000 1.047 79 T CA 2.096 64.034 62.100 -0.269 0.000 1.159 79 T CB -0.680 68.037 68.868 -0.251 0.000 0.863 79 T HN 0.576 nan 8.240 nan 0.000 0.422 80 T N 0.964 115.425 114.554 -0.155 0.000 2.833 80 T HA -0.125 4.225 4.350 0.001 0.000 0.269 80 T C 2.053 176.704 174.700 -0.082 0.000 1.054 80 T CA 1.822 63.855 62.100 -0.111 0.000 1.135 80 T CB -0.750 68.058 68.868 -0.100 0.000 0.869 80 T HN 0.413 nan 8.240 nan 0.000 0.466 81 T N 1.458 115.949 114.554 -0.105 0.000 2.821 81 T HA 0.088 4.438 4.350 0.001 0.000 0.267 81 T C 2.261 176.962 174.700 0.002 0.000 1.046 81 T CA 1.132 63.205 62.100 -0.045 0.000 1.139 81 T CB -0.610 68.218 68.868 -0.067 0.000 0.871 81 T HN 0.482 nan 8.240 nan 0.000 0.454 82 A N 1.668 124.474 122.820 -0.024 0.000 1.877 82 A HA -0.059 4.261 4.320 0.001 0.000 0.216 82 A C 2.681 180.259 177.584 -0.010 0.000 1.186 82 A CA 1.839 53.876 52.037 -0.001 0.000 0.620 82 A CB -1.105 17.857 19.000 -0.062 0.000 0.822 82 A HN 0.486 nan 8.150 nan 0.000 0.443 83 V N -2.348 117.537 119.914 -0.049 0.000 2.515 83 V HA -0.020 4.100 4.120 0.001 0.000 0.250 83 V C 2.443 178.546 176.094 0.015 0.000 1.058 83 V CA 1.951 64.228 62.300 -0.038 0.000 1.064 83 V CB -1.256 30.530 31.823 -0.062 0.000 0.675 83 V HN 0.526 nan 8.190 nan 0.000 0.461 84 A N 0.545 123.412 122.820 0.079 0.000 1.930 84 A HA 0.021 4.342 4.320 0.001 0.000 0.217 84 A C 2.238 179.992 177.584 0.283 0.000 1.175 84 A CA 1.978 54.163 52.037 0.245 0.000 0.627 84 A CB -0.637 18.462 19.000 0.165 0.000 0.815 84 A HN 0.588 nan 8.150 nan 0.000 0.443 85 L N -0.835 120.497 121.223 0.181 0.000 2.046 85 L HA -0.192 4.148 4.340 0.001 0.000 0.208 85 L C 3.118 180.080 176.870 0.154 0.000 1.077 85 L CA 1.076 56.032 54.840 0.194 0.000 0.747 85 L CB -0.529 41.602 42.059 0.121 0.000 0.896 85 L HN 0.450 nan 8.230 nan 0.000 0.432 86 A N -0.063 122.797 122.820 0.066 0.000 1.841 86 A HA -0.206 4.114 4.320 0.001 0.000 0.214 86 A C 2.163 179.716 177.584 -0.051 0.000 1.195 86 A CA 1.628 53.670 52.037 0.008 0.000 0.611 86 A CB -0.480 18.511 19.000 -0.016 0.000 0.835 86 A HN 0.428 nan 8.150 nan 0.000 0.443 87 E N -1.204 118.915 120.200 -0.135 0.000 2.152 87 E HA -0.131 4.219 4.350 0.001 0.000 0.192 87 E C 1.302 177.610 176.600 -0.486 0.000 0.983 87 E CA 1.131 57.324 56.400 -0.346 0.000 0.818 87 E CB -0.152 29.228 29.700 -0.533 0.000 0.758 87 E HN 0.766 nan 8.360 nan 0.000 0.467 88 H N -1.722 117.305 119.070 -0.072 0.000 2.827 88 H HA 0.199 4.756 4.556 0.001 0.000 0.269 88 H C 0.811 175.851 175.328 -0.480 0.000 1.031 88 H CA 0.363 56.268 56.048 -0.239 0.000 1.202 88 H CB 0.783 30.389 29.762 -0.259 0.000 1.511 88 H HN 0.230 nan 8.280 nan 0.000 0.517 89 H N 0.180 119.276 119.070 0.043 0.000 3.398 89 H HA 0.060 4.617 4.556 0.001 0.000 0.260 89 H C -0.274 175.055 175.328 0.002 0.000 1.189 89 H CA -0.157 55.906 56.048 0.025 0.000 1.145 89 H CB 1.334 31.117 29.762 0.035 0.000 1.599 89 H HN 0.189 nan 8.280 nan 0.000 0.615 90 D N 1.344 121.776 120.400 0.054 0.000 2.751 90 D HA -0.177 4.464 4.640 0.001 0.000 0.233 90 D C -0.233 176.087 176.300 0.033 0.000 1.149 90 D CA 0.560 54.573 54.000 0.021 0.000 0.682 90 D CB -1.255 39.547 40.800 0.003 0.000 1.068 90 D HN 0.389 nan 8.370 nan 0.000 0.429 91 L N 0.883 122.138 121.223 0.053 0.000 2.343 91 L HA 0.288 4.628 4.340 0.001 0.000 0.278 91 L C 0.135 177.018 176.870 0.022 0.000 0.996 91 L CA -0.728 54.129 54.840 0.028 0.000 0.831 91 L CB 1.909 43.992 42.059 0.039 0.000 1.232 91 L HN -0.209 nan 8.230 nan 0.000 0.413 92 D N 4.764 125.165 120.400 0.002 0.000 2.428 92 D HA 0.447 5.088 4.640 0.001 0.000 0.221 92 D C -0.901 175.404 176.300 0.009 0.000 1.123 92 D CA 0.003 54.008 54.000 0.009 0.000 0.869 92 D CB 0.691 41.492 40.800 0.002 0.000 1.032 92 D HN 0.235 nan 8.370 nan 0.000 0.506 93 L N 4.607 125.852 121.223 0.038 0.000 2.334 93 L HA 0.534 4.875 4.340 0.001 0.000 0.276 93 L C -1.957 174.984 176.870 0.117 0.000 1.014 93 L CA -1.846 53.026 54.840 0.052 0.000 0.815 93 L CB 1.916 44.023 42.059 0.079 0.000 1.268 93 L HN 0.280 nan 8.230 nan 0.000 0.428 94 P HA 0.174 nan 4.420 nan 0.000 0.271 94 P C -1.658 175.784 177.300 0.237 0.000 1.218 94 P CA -0.057 63.131 63.100 0.147 0.000 0.780 94 P CB 0.421 32.164 31.700 0.071 0.000 0.901 95 Y N 1.064 121.412 120.300 0.079 0.000 2.630 95 Y HA 0.815 5.365 4.550 0.000 0.000 0.337 95 Y C -0.944 175.014 175.900 0.097 0.000 1.051 95 Y CA -1.631 56.533 58.100 0.107 0.000 1.121 95 Y CB 0.934 39.457 38.460 0.105 0.000 1.299 95 Y HN 0.671 nan 8.280 nan 0.000 0.498 96 C N 3.201 122.416 119.300 -0.140 0.000 3.284 96 C HA 0.846 5.306 4.460 0.001 0.000 0.338 96 C C -1.927 173.012 174.990 -0.084 0.000 1.237 96 C CA -0.918 57.934 59.018 -0.277 0.000 1.276 96 C CB 0.278 28.015 27.740 -0.006 0.000 1.601 96 C HN 1.162 nan 8.230 nan 0.000 0.494 97 F N 3.353 123.145 119.950 -0.263 0.000 2.713 97 F HA 0.695 5.222 4.527 0.000 0.000 0.311 97 F C -0.853 174.832 175.800 -0.191 0.000 1.141 97 F CA -0.760 56.980 58.000 -0.433 0.000 0.939 97 F CB 0.860 39.659 39.000 -0.335 0.000 1.325 97 F HN 0.755 nan 8.300 nan 0.000 0.453 98 N N 0.916 119.648 118.700 0.055 0.000 2.477 98 N HA 0.530 5.270 4.740 0.001 0.000 0.284 98 N C -1.397 174.150 175.510 0.061 0.000 1.182 98 N CA -0.834 52.264 53.050 0.081 0.000 0.949 98 N CB 1.916 40.508 38.487 0.175 0.000 1.204 98 N HN 0.819 nan 8.380 nan 0.000 0.526 99 R N 0.189 120.697 120.500 0.013 0.000 2.460 99 R HA 0.259 4.599 4.340 0.001 0.000 0.303 99 R C 0.631 176.921 176.300 -0.016 0.000 0.968 99 R CA -0.685 55.407 56.100 -0.014 0.000 0.889 99 R CB 1.841 32.146 30.300 0.008 0.000 1.123 99 R HN 0.588 nan 8.270 nan 0.000 0.455 100 K N 1.186 121.564 120.400 -0.037 0.000 2.574 100 K HA -0.028 4.292 4.320 0.001 0.000 0.193 100 K C 0.057 176.681 176.600 0.041 0.000 1.035 100 K CA 0.961 57.258 56.287 0.016 0.000 0.982 100 K CB 0.220 32.753 32.500 0.055 0.000 0.795 100 K HN 0.409 nan 8.250 nan 0.000 0.491 101 E N -0.941 119.282 120.200 0.037 0.000 2.390 101 E HA 0.294 4.645 4.350 0.001 0.000 0.280 101 E C -1.500 175.118 176.600 0.030 0.000 0.992 101 E CA -0.630 55.792 56.400 0.038 0.000 0.790 101 E CB 1.726 31.454 29.700 0.047 0.000 1.248 101 E HN 0.044 nan 8.360 nan 0.000 0.447 102 A N 1.694 124.529 122.820 0.025 0.000 2.425 102 A HA 0.182 4.502 4.320 0.001 0.000 0.249 102 A C 0.321 177.921 177.584 0.027 0.000 1.084 102 A CA 0.005 52.054 52.037 0.019 0.000 0.781 102 A CB 0.141 19.149 19.000 0.014 0.000 1.019 102 A HN 0.435 nan 8.150 nan 0.000 0.490 103 K N 1.982 122.397 120.400 0.025 0.000 2.336 103 K HA 0.023 4.344 4.320 0.001 0.000 0.290 103 K C 0.498 177.128 176.600 0.051 0.000 1.067 103 K CA 0.230 56.541 56.287 0.039 0.000 0.962 103 K CB 0.260 32.780 32.500 0.033 0.000 1.008 103 K HN 0.830 nan 8.250 nan 0.000 0.467 104 D N 2.742 123.176 120.400 0.057 0.000 2.126 104 D HA -0.268 4.373 4.640 0.001 0.000 0.190 104 D C 0.150 176.494 176.300 0.073 0.000 1.001 104 D CA 1.628 55.658 54.000 0.052 0.000 0.841 104 D CB 0.069 40.898 40.800 0.049 0.000 0.949 104 D HN 0.695 nan 8.370 nan 0.000 0.446 105 H N -0.660 118.414 119.070 0.006 0.000 2.882 105 H HA 0.499 5.055 4.556 0.000 0.000 0.258 105 H C 0.056 175.385 175.328 0.001 0.000 1.579 105 H CA -0.142 55.908 56.048 0.004 0.000 1.340 105 H CB -0.385 29.381 29.762 0.007 0.000 1.645 105 H HN 0.272 nan 8.280 nan 0.000 0.541 106 G N 2.436 111.344 108.800 0.180 0.000 2.343 106 G HA2 -0.078 3.882 3.960 0.001 0.000 0.289 106 G HA3 -0.078 3.882 3.960 0.001 0.000 0.289 106 G C -0.782 174.149 174.900 0.053 0.000 1.295 106 G CA -0.531 44.640 45.100 0.117 0.000 0.869 106 G HN 0.349 nan 8.290 nan 0.000 0.522 107 E N -0.951 119.267 120.200 0.029 0.000 2.715 107 E HA 0.297 4.647 4.350 0.001 0.000 0.224 107 E C 1.871 178.468 176.600 -0.005 0.000 0.962 107 E CA 1.090 57.496 56.400 0.010 0.000 1.145 107 E CB 0.242 29.946 29.700 0.007 0.000 1.083 107 E HN 0.766 nan 8.360 nan 0.000 0.506 108 G N 0.023 108.818 108.800 -0.009 0.000 2.509 108 G HA2 0.223 4.183 3.960 0.001 0.000 0.218 108 G HA3 0.223 4.183 3.960 0.001 0.000 0.218 108 G C 1.071 175.950 174.900 -0.034 0.000 1.124 108 G CA 0.476 45.558 45.100 -0.030 0.000 0.776 108 G HN 0.595 nan 8.290 nan 0.000 0.547 109 G N 1.084 109.873 108.800 -0.018 0.000 2.527 109 G HA2 -0.331 3.630 3.960 0.001 0.000 0.268 109 G HA3 -0.331 3.630 3.960 0.001 0.000 0.268 109 G C 0.695 175.584 174.900 -0.019 0.000 1.175 109 G CA 0.525 45.615 45.100 -0.017 0.000 0.962 109 G HN 1.051 nan 8.290 nan 0.000 0.560 110 N N 0.687 119.374 118.700 -0.021 0.000 2.234 110 N HA 0.286 5.026 4.740 0.001 0.000 0.227 110 N C 0.221 175.708 175.510 -0.039 0.000 1.151 110 N CA 0.083 53.123 53.050 -0.017 0.000 0.865 110 N CB 0.386 38.876 38.487 0.005 0.000 1.066 110 N HN 0.605 nan 8.380 nan 0.000 0.515 111 L N 0.645 121.820 121.223 -0.079 0.000 2.346 111 L HA 0.616 4.957 4.340 0.001 0.000 0.274 111 L C -0.783 175.923 176.870 -0.274 0.000 1.007 111 L CA -1.104 53.652 54.840 -0.139 0.000 0.818 111 L CB 2.378 44.381 42.059 -0.094 0.000 1.284 111 L HN -0.220 nan 8.230 nan 0.000 0.424 112 V N 1.406 121.002 119.914 -0.531 0.000 2.638 112 V HA 0.945 5.066 4.120 0.001 0.000 0.306 112 V C 0.330 175.888 176.094 -0.892 0.000 1.052 112 V CA -0.048 61.800 62.300 -0.752 0.000 0.885 112 V CB 1.169 32.293 31.823 -1.165 0.000 0.999 112 V HN 1.063 nan 8.190 nan 0.000 0.424 113 G N 3.563 111.996 108.800 -0.612 0.000 2.378 113 G HA2 -0.041 3.920 3.960 0.001 0.000 0.198 113 G HA3 -0.041 3.920 3.960 0.001 0.000 0.198 113 G C -0.153 174.535 174.900 -0.353 0.000 1.223 113 G CA -0.233 44.475 45.100 -0.652 0.000 1.088 113 G HN 0.834 nan 8.290 nan 0.000 0.530 114 S N 0.038 115.568 115.700 -0.285 0.000 2.606 114 S HA 0.582 5.053 4.470 0.001 0.000 0.257 114 S C 1.047 175.577 174.600 -0.116 0.000 1.327 114 S CA 0.393 58.511 58.200 -0.136 0.000 0.984 114 S CB 0.929 64.089 63.200 -0.066 0.000 0.941 114 S HN 1.943 nan 8.310 nan 0.000 0.576 115 A N 1.046 123.822 122.820 -0.074 0.000 2.488 115 A HA 0.278 4.598 4.320 0.001 0.000 0.249 115 A C -0.063 177.491 177.584 -0.049 0.000 1.083 115 A CA -0.317 51.683 52.037 -0.062 0.000 0.768 115 A CB -0.347 18.626 19.000 -0.046 0.000 1.017 115 A HN 0.608 nan 8.150 nan 0.000 0.496 116 L N 3.862 125.054 121.223 -0.052 0.000 2.505 116 L HA 0.207 4.547 4.340 0.001 0.000 0.279 116 L C 0.471 177.309 176.870 -0.053 0.000 1.211 116 L CA 0.982 55.792 54.840 -0.050 0.000 1.059 116 L CB -1.001 41.012 42.059 -0.076 0.000 1.340 116 L HN 0.791 nan 8.230 nan 0.000 0.447 117 Q N 2.907 122.687 119.800 -0.034 0.000 2.418 117 Q HA 0.819 5.159 4.340 0.001 0.000 0.282 117 Q C 0.033 176.024 176.000 -0.015 0.000 1.044 117 Q CA -0.635 55.150 55.803 -0.030 0.000 0.813 117 Q CB 1.728 30.450 28.738 -0.028 0.000 1.428 117 Q HN 0.606 nan 8.270 nan 0.000 0.402 118 G N 1.295 110.085 108.800 -0.016 0.000 2.568 118 G HA2 -0.223 3.738 3.960 0.001 0.000 0.222 118 G HA3 -0.223 3.738 3.960 0.001 0.000 0.222 118 G C -1.094 173.810 174.900 0.007 0.000 1.321 118 G CA -0.599 44.499 45.100 -0.004 0.000 0.893 118 G HN 0.670 nan 8.290 nan 0.000 0.569 119 R N -0.208 120.310 120.500 0.030 0.000 2.220 119 R HA 0.468 4.808 4.340 0.001 0.000 0.340 119 R C 0.097 176.461 176.300 0.106 0.000 1.076 119 R CA -0.433 55.702 56.100 0.058 0.000 0.920 119 R CB 1.107 31.453 30.300 0.077 0.000 1.062 119 R HN 0.408 nan 8.270 nan 0.000 0.469 120 V N 4.690 124.645 119.914 0.067 0.000 2.498 120 V HA 0.148 4.268 4.120 0.001 0.000 0.279 120 V C 0.166 176.318 176.094 0.096 0.000 1.048 120 V CA -0.465 61.888 62.300 0.087 0.000 0.967 120 V CB 1.305 33.121 31.823 -0.013 0.000 0.988 120 V HN 0.624 nan 8.190 nan 0.000 0.473 121 M N 6.659 126.335 119.600 0.127 0.000 2.055 121 M HA 0.430 4.910 4.480 0.001 0.000 0.346 121 M C -0.977 175.355 176.300 0.053 0.000 1.074 121 M CA -0.340 54.951 55.300 -0.014 0.000 1.009 121 M CB 0.635 33.032 32.600 -0.339 0.000 1.423 121 M HN 0.606 nan 8.290 nan 0.000 0.410 122 L N 5.898 127.165 121.223 0.073 0.000 2.360 122 L HA 0.524 4.865 4.340 0.001 0.000 0.276 122 L C -1.148 175.777 176.870 0.091 0.000 1.121 122 L CA -0.381 54.552 54.840 0.156 0.000 0.845 122 L CB 0.542 42.690 42.059 0.147 0.000 1.143 122 L HN 0.539 nan 8.230 nan 0.000 0.452 123 V N 4.772 124.738 119.914 0.086 0.000 2.459 123 V HA 0.568 4.688 4.120 0.001 0.000 0.295 123 V C -0.420 175.706 176.094 0.054 0.000 1.029 123 V CA -0.532 61.807 62.300 0.065 0.000 0.874 123 V CB 1.646 33.464 31.823 -0.008 0.000 0.985 123 V HN 0.752 nan 8.190 nan 0.000 0.438 124 D N 0.864 121.338 120.400 0.123 0.000 2.677 124 D HA 0.265 4.906 4.640 0.001 0.000 0.298 124 D C 0.031 176.458 176.300 0.212 0.000 1.250 124 D CA -0.235 53.831 54.000 0.109 0.000 0.888 124 D CB 2.315 43.175 40.800 0.100 0.000 1.397 124 D HN 0.576 nan 8.370 nan 0.000 0.461 125 D N -0.683 119.830 120.400 0.188 0.000 2.146 125 D HA 0.027 4.668 4.640 0.001 0.000 0.209 125 D C 0.917 177.353 176.300 0.227 0.000 0.973 125 D CA 1.151 55.318 54.000 0.279 0.000 0.860 125 D CB -0.112 40.832 40.800 0.239 0.000 1.015 125 D HN 0.245 nan 8.370 nan 0.000 0.465 126 V N -3.302 116.699 119.914 0.146 0.000 3.178 126 V HA 0.492 4.612 4.120 0.001 0.000 0.302 126 V C -1.339 174.797 176.094 0.069 0.000 1.262 126 V CA -1.237 61.113 62.300 0.083 0.000 1.030 126 V CB 2.590 34.456 31.823 0.073 0.000 1.074 126 V HN 0.037 nan 8.190 nan 0.000 0.438 127 I N 2.928 123.527 120.570 0.049 0.000 2.371 127 I HA 0.385 4.556 4.170 0.001 0.000 0.282 127 I C 1.180 177.324 176.117 0.046 0.000 1.031 127 I CA 0.206 61.539 61.300 0.055 0.000 1.180 127 I CB 0.958 38.992 38.000 0.057 0.000 1.336 127 I HN 1.028 nan 8.210 nan 0.000 0.467 128 T N 1.683 116.266 114.554 0.048 0.000 3.163 128 T HA 0.662 5.012 4.350 0.001 0.000 0.252 128 T C 0.401 175.126 174.700 0.041 0.000 1.056 128 T CA -0.208 61.916 62.100 0.039 0.000 0.947 128 T CB 0.203 69.091 68.868 0.034 0.000 1.016 128 T HN 0.667 nan 8.240 nan 0.000 0.554 129 A N -0.656 122.194 122.820 0.049 0.000 2.586 129 A HA 0.687 5.007 4.320 0.001 0.000 0.296 129 A C 0.932 178.553 177.584 0.062 0.000 1.040 129 A CA -0.363 51.704 52.037 0.049 0.000 0.701 129 A CB 0.066 19.094 19.000 0.046 0.000 1.277 129 A HN 0.197 nan 8.150 nan 0.000 0.413 130 G N -0.005 108.829 108.800 0.056 0.000 2.443 130 G HA2 0.036 3.996 3.960 0.001 0.000 0.219 130 G HA3 0.036 3.996 3.960 0.001 0.000 0.219 130 G C 1.215 176.172 174.900 0.095 0.000 1.131 130 G CA 2.107 47.248 45.100 0.067 0.000 0.775 130 G HN 1.601 nan 8.290 nan 0.000 0.547 131 T N -1.355 113.245 114.554 0.077 0.000 3.085 131 T HA 0.364 4.714 4.350 0.001 0.000 0.263 131 T C 2.425 177.182 174.700 0.095 0.000 1.127 131 T CA 1.123 63.274 62.100 0.085 0.000 1.103 131 T CB 0.085 68.989 68.868 0.060 0.000 0.921 131 T HN 0.250 nan 8.240 nan 0.000 0.510 132 A N 2.038 124.913 122.820 0.093 0.000 1.933 132 A HA 0.119 4.440 4.320 0.001 0.000 0.218 132 A C 2.171 179.811 177.584 0.094 0.000 1.175 132 A CA 0.958 53.047 52.037 0.087 0.000 0.628 132 A CB -0.525 18.522 19.000 0.079 0.000 0.814 132 A HN 0.507 nan 8.150 nan 0.000 0.444 133 I N -0.389 120.250 120.570 0.115 0.000 3.251 133 I HA -0.045 4.125 4.170 0.001 0.000 0.277 133 I C 2.193 178.333 176.117 0.037 0.000 1.268 133 I CA 0.553 61.900 61.300 0.077 0.000 1.449 133 I CB -1.183 36.863 38.000 0.076 0.000 1.083 133 I HN 0.364 nan 8.210 nan 0.000 0.464 134 R N 0.957 121.521 120.500 0.107 0.000 2.096 134 R HA -0.254 4.086 4.340 0.001 0.000 0.240 134 R C 2.083 178.407 176.300 0.041 0.000 1.139 134 R CA 1.939 58.099 56.100 0.100 0.000 0.952 134 R CB -0.407 29.967 30.300 0.123 0.000 0.854 134 R HN 0.422 nan 8.270 nan 0.000 0.436 135 E N 0.507 120.739 120.200 0.053 0.000 2.085 135 E HA -0.193 4.158 4.350 0.001 0.000 0.194 135 E C 1.804 178.429 176.600 0.043 0.000 0.994 135 E CA 1.789 58.220 56.400 0.052 0.000 0.801 135 E CB 0.097 29.840 29.700 0.071 0.000 0.743 135 E HN 0.213 nan 8.360 nan 0.000 0.453 136 S N 0.135 115.869 115.700 0.056 0.000 2.368 136 S HA -0.135 4.335 4.470 0.001 0.000 0.224 136 S C 1.864 176.368 174.600 -0.161 0.000 1.029 136 S CA 1.106 59.335 58.200 0.047 0.000 0.988 136 S CB -0.129 63.171 63.200 0.167 0.000 0.838 136 S HN 0.288 nan 8.310 nan 0.000 0.462 137 M N 1.717 121.204 119.600 -0.188 0.000 2.108 137 M HA -0.094 4.386 4.480 0.001 0.000 0.261 137 M C 1.990 178.192 176.300 -0.163 0.000 1.066 137 M CA 1.424 56.561 55.300 -0.271 0.000 1.107 137 M CB -1.484 30.852 32.600 -0.441 0.000 1.356 137 M HN 0.374 nan 8.290 nan 0.000 0.406 138 E N -0.082 120.067 120.200 -0.085 0.000 2.085 138 E HA -0.185 4.165 4.350 0.001 0.000 0.194 138 E C 2.068 178.621 176.600 -0.078 0.000 0.994 138 E CA 1.235 57.605 56.400 -0.049 0.000 0.801 138 E CB -0.210 29.483 29.700 -0.012 0.000 0.743 138 E HN 0.487 nan 8.360 nan 0.000 0.453 139 I N 0.810 121.316 120.570 -0.106 0.000 2.202 139 I HA -0.247 3.924 4.170 0.001 0.000 0.242 139 I C 2.383 178.372 176.117 -0.213 0.000 1.091 139 I CA 0.924 62.143 61.300 -0.134 0.000 1.368 139 I CB -0.195 37.736 38.000 -0.114 0.000 1.058 139 I HN 0.099 nan 8.210 nan 0.000 0.410 140 I N 0.455 120.840 120.570 -0.308 0.000 2.163 140 I HA -0.346 3.824 4.170 0.001 0.000 0.243 140 I C 2.626 178.637 176.117 -0.177 0.000 1.085 140 I CA 1.661 62.775 61.300 -0.309 0.000 1.347 140 I CB -0.432 37.360 38.000 -0.346 0.000 1.044 140 I HN 0.323 nan 8.210 nan 0.000 0.408 141 Q N 0.455 120.173 119.800 -0.136 0.000 2.079 141 Q HA -0.157 4.183 4.340 0.001 0.000 0.200 141 Q C 2.402 178.363 176.000 -0.065 0.000 0.974 141 Q CA 1.570 57.325 55.803 -0.081 0.000 0.840 141 Q CB -0.293 28.414 28.738 -0.052 0.000 0.898 141 Q HN 0.571 nan 8.270 nan 0.000 0.430 142 A N 1.247 124.026 122.820 -0.068 0.000 2.076 142 A HA -0.151 4.169 4.320 0.001 0.000 0.220 142 A C 1.521 179.073 177.584 -0.054 0.000 1.160 142 A CA 1.146 53.153 52.037 -0.051 0.000 0.653 142 A CB -0.206 18.766 19.000 -0.047 0.000 0.801 142 A HN 0.300 nan 8.150 nan 0.000 0.455 143 N N -1.103 117.553 118.700 -0.073 0.000 2.230 143 N HA 0.150 4.890 4.740 0.001 0.000 0.202 143 N C 1.021 176.496 175.510 -0.058 0.000 1.119 143 N CA 0.769 53.778 53.050 -0.068 0.000 0.851 143 N CB 0.517 38.952 38.487 -0.087 0.000 0.990 143 N HN 0.565 nan 8.380 nan 0.000 0.497 144 G N 0.857 109.625 108.800 -0.053 0.000 2.155 144 G HA2 -0.291 3.669 3.960 0.001 0.000 0.257 144 G HA3 -0.291 3.669 3.960 0.001 0.000 0.257 144 G C 0.240 175.113 174.900 -0.045 0.000 0.983 144 G CA 0.527 45.602 45.100 -0.041 0.000 0.676 144 G HN 0.555 nan 8.290 nan 0.000 0.528 145 A N -0.428 122.354 122.820 -0.064 0.000 2.264 145 A HA 0.941 5.261 4.320 0.001 0.000 0.304 145 A C 0.632 178.178 177.584 -0.064 0.000 1.100 145 A CA 0.748 52.746 52.037 -0.065 0.000 0.839 145 A CB 0.928 19.873 19.000 -0.092 0.000 1.121 145 A HN 1.706 nan 8.150 nan 0.000 0.496 146 T N -1.180 113.347 114.554 -0.045 0.000 2.912 146 T HA 0.552 4.902 4.350 0.001 0.000 0.288 146 T C -0.628 174.050 174.700 -0.037 0.000 1.030 146 T CA -0.625 61.454 62.100 -0.035 0.000 1.020 146 T CB 1.081 69.943 68.868 -0.009 0.000 1.056 146 T HN 0.733 nan 8.240 nan 0.000 0.480 147 L N 2.792 123.991 121.223 -0.041 0.000 2.283 147 L HA 0.655 4.995 4.340 0.001 0.000 0.287 147 L C 1.202 178.076 176.870 0.007 0.000 1.073 147 L CA -0.078 54.738 54.840 -0.039 0.000 0.822 147 L CB 0.082 42.094 42.059 -0.079 0.000 1.186 147 L HN 0.971 nan 8.230 nan 0.000 0.436 148 A N 3.772 126.610 122.820 0.028 0.000 1.930 148 A HA 0.581 4.901 4.320 0.001 0.000 0.215 148 A C 0.994 178.598 177.584 0.034 0.000 1.176 148 A CA 1.035 53.104 52.037 0.053 0.000 0.632 148 A CB -0.490 18.576 19.000 0.110 0.000 0.819 148 A HN 0.914 nan 8.150 nan 0.000 0.445 149 G N -2.970 105.837 108.800 0.012 0.000 2.349 149 G HA2 0.459 4.419 3.960 0.001 0.000 0.294 149 G HA3 0.459 4.419 3.960 0.001 0.000 0.294 149 G C -1.755 173.139 174.900 -0.010 0.000 1.380 149 G CA 0.012 45.112 45.100 0.000 0.000 0.811 149 G HN 0.519 nan 8.290 nan 0.000 0.519 150 V N 0.106 120.019 119.914 -0.002 0.000 2.680 150 V HA 0.764 4.884 4.120 0.001 0.000 0.309 150 V C -0.901 175.190 176.094 -0.004 0.000 1.052 150 V CA -0.788 61.518 62.300 0.011 0.000 0.908 150 V CB 1.706 33.551 31.823 0.037 0.000 1.001 150 V HN 0.873 nan 8.190 nan 0.000 0.431 151 L N 6.697 127.931 121.223 0.017 0.000 2.349 151 L HA 0.784 5.124 4.340 0.001 0.000 0.278 151 L C -0.572 176.359 176.870 0.101 0.000 0.996 151 L CA 0.044 54.893 54.840 0.015 0.000 0.825 151 L CB 1.226 43.294 42.059 0.016 0.000 1.243 151 L HN 0.698 nan 8.230 nan 0.000 0.412 152 I N 0.234 120.796 120.570 -0.013 0.000 3.206 152 I HA 0.622 4.792 4.170 0.001 0.000 0.313 152 I C 0.269 176.240 176.117 -0.243 0.000 1.103 152 I CA -0.720 60.587 61.300 0.010 0.000 0.985 152 I CB 1.902 39.911 38.000 0.015 0.000 1.240 152 I HN 0.412 nan 8.210 nan 0.000 0.464 153 S N 1.053 116.671 115.700 -0.137 0.000 2.336 153 S HA 0.150 4.620 4.470 0.001 0.000 0.216 153 S C 0.257 174.652 174.600 -0.342 0.000 1.032 153 S CA 0.915 58.953 58.200 -0.270 0.000 0.973 153 S CB -0.163 63.168 63.200 0.219 0.000 0.888 153 S HN 0.542 nan 8.310 nan 0.000 0.455 154 L N 1.589 122.604 121.223 -0.346 0.000 2.408 154 L HA 0.602 4.943 4.340 0.001 0.000 0.268 154 L C -1.834 174.906 176.870 -0.217 0.000 0.986 154 L CA -0.532 54.078 54.840 -0.383 0.000 0.820 154 L CB 2.090 43.686 42.059 -0.772 0.000 1.303 154 L HN -0.143 nan 8.230 nan 0.000 0.411 155 D N 3.278 123.591 120.400 -0.144 0.000 2.427 155 D HA 0.318 4.958 4.640 0.001 0.000 0.226 155 D C 0.788 177.076 176.300 -0.021 0.000 1.076 155 D CA -0.201 53.760 54.000 -0.065 0.000 0.849 155 D CB 1.116 41.888 40.800 -0.048 0.000 1.052 155 D HN 0.598 nan 8.370 nan 0.000 0.515 156 R N 2.235 122.749 120.500 0.023 0.000 2.241 156 R HA -0.074 4.266 4.340 0.001 0.000 0.224 156 R C 0.306 176.691 176.300 0.141 0.000 1.101 156 R CA 0.454 56.627 56.100 0.122 0.000 0.995 156 R CB -0.130 30.256 30.300 0.143 0.000 0.870 156 R HN 0.621 nan 8.270 nan 0.000 0.463 157 Q N 0.798 120.651 119.800 0.087 0.000 2.443 157 Q HA -0.210 4.130 4.340 0.001 0.000 0.337 157 Q C -0.875 175.199 176.000 0.125 0.000 1.401 157 Q CA 1.193 57.047 55.803 0.086 0.000 0.943 157 Q CB -1.288 27.490 28.738 0.067 0.000 1.177 157 Q HN 0.593 nan 8.270 nan 0.000 0.394 158 E N -1.058 119.221 120.200 0.131 0.000 2.383 158 E HA 0.596 4.947 4.350 0.001 0.000 0.275 158 E C -0.784 175.882 176.600 0.110 0.000 0.918 158 E CA -1.270 55.221 56.400 0.152 0.000 0.764 158 E CB 1.450 31.290 29.700 0.234 0.000 1.252 158 E HN 0.146 nan 8.360 nan 0.000 0.449 159 R N 0.745 121.311 120.500 0.110 0.000 2.827 159 R HA 0.322 4.662 4.340 0.001 0.000 0.269 159 R C 0.564 176.907 176.300 0.072 0.000 1.048 159 R CA 0.500 56.652 56.100 0.086 0.000 1.173 159 R CB 0.437 30.794 30.300 0.095 0.000 1.070 159 R HN 0.733 nan 8.270 nan 0.000 0.498 160 G N 0.267 109.100 108.800 0.054 0.000 3.434 160 G HA2 0.081 4.041 3.960 0.001 0.000 0.197 160 G HA3 0.081 4.041 3.960 0.001 0.000 0.197 160 G C 0.519 175.444 174.900 0.040 0.000 1.559 160 G CA -0.424 44.700 45.100 0.040 0.000 0.852 160 G HN 0.448 nan 8.290 nan 0.000 0.682 161 R N -0.160 120.360 120.500 0.033 0.000 2.193 161 R HA 0.179 4.519 4.340 0.001 0.000 0.213 161 R C 1.460 177.780 176.300 0.032 0.000 1.055 161 R CA 0.724 56.842 56.100 0.031 0.000 0.995 161 R CB 0.022 30.337 30.300 0.024 0.000 0.893 161 R HN 0.395 nan 8.270 nan 0.000 0.459 162 G N -0.273 108.545 108.800 0.030 0.000 3.008 162 G HA2 0.086 4.047 3.960 0.001 0.000 0.181 162 G HA3 0.086 4.047 3.960 0.001 0.000 0.181 162 G C 0.008 174.927 174.900 0.030 0.000 1.309 162 G CA -0.465 44.651 45.100 0.026 0.000 1.009 162 G HN 0.009 nan 8.290 nan 0.000 0.584 163 E N -0.787 119.426 120.200 0.022 0.000 2.371 163 E HA 0.079 4.429 4.350 0.001 0.000 0.194 163 E C 0.920 177.535 176.600 0.025 0.000 1.012 163 E CA 0.287 56.700 56.400 0.022 0.000 0.860 163 E CB 0.005 29.712 29.700 0.013 0.000 0.811 163 E HN 0.458 nan 8.360 nan 0.000 0.502 164 I N -1.742 118.842 120.570 0.023 0.000 2.863 164 I HA 0.370 4.540 4.170 0.001 0.000 0.311 164 I C 0.337 176.474 176.117 0.032 0.000 1.026 164 I CA -1.205 60.109 61.300 0.024 0.000 1.077 164 I CB 1.661 39.669 38.000 0.014 0.000 1.262 164 I HN -0.233 nan 8.210 nan 0.000 0.461 165 S N 2.452 118.173 115.700 0.035 0.000 2.632 165 S HA 0.508 4.978 4.470 0.001 0.000 0.267 165 S C 1.141 175.762 174.600 0.034 0.000 1.276 165 S CA -0.165 58.060 58.200 0.042 0.000 0.998 165 S CB 1.540 64.768 63.200 0.046 0.000 0.953 165 S HN 0.959 nan 8.310 nan 0.000 0.547 166 A N 1.025 123.868 122.820 0.038 0.000 1.908 166 A HA -0.059 4.261 4.320 0.001 0.000 0.218 166 A C 1.973 179.582 177.584 0.042 0.000 1.181 166 A CA 1.556 53.616 52.037 0.039 0.000 0.627 166 A CB -1.102 17.924 19.000 0.044 0.000 0.818 166 A HN 0.766 nan 8.150 nan 0.000 0.445 167 I N -0.024 120.570 120.570 0.040 0.000 2.208 167 I HA -0.297 3.873 4.170 0.001 0.000 0.245 167 I C 2.641 178.779 176.117 0.035 0.000 1.097 167 I CA 1.746 63.069 61.300 0.039 0.000 1.363 167 I CB -0.531 37.485 38.000 0.028 0.000 1.051 167 I HN 0.411 nan 8.210 nan 0.000 0.413 168 Q N -0.229 119.586 119.800 0.025 0.000 2.170 168 Q HA -0.212 4.128 4.340 0.001 0.000 0.203 168 Q C 2.136 178.138 176.000 0.003 0.000 0.976 168 Q CA 1.375 57.187 55.803 0.016 0.000 0.858 168 Q CB -0.124 28.623 28.738 0.015 0.000 0.907 168 Q HN 0.585 nan 8.270 nan 0.000 0.433 169 E N -0.204 119.997 120.200 0.001 0.000 2.047 169 E HA -0.143 4.207 4.350 0.001 0.000 0.191 169 E C 2.117 178.682 176.600 -0.058 0.000 0.987 169 E CA 1.199 57.580 56.400 -0.031 0.000 0.799 169 E CB 0.051 29.737 29.700 -0.022 0.000 0.752 169 E HN 0.105 nan 8.360 nan 0.000 0.449 170 V N 1.932 121.853 119.914 0.011 0.000 2.255 170 V HA -0.302 3.819 4.120 0.001 0.000 0.247 170 V C 2.086 178.234 176.094 0.090 0.000 1.051 170 V CA 2.102 64.461 62.300 0.099 0.000 1.018 170 V CB -0.549 31.390 31.823 0.193 0.000 0.641 170 V HN 0.264 nan 8.190 nan 0.000 0.445 171 E N -0.326 119.911 120.200 0.063 0.000 2.085 171 E HA -0.272 4.078 4.350 0.001 0.000 0.194 171 E C 2.404 179.014 176.600 0.016 0.000 0.994 171 E CA 1.473 57.905 56.400 0.053 0.000 0.801 171 E CB -0.218 29.503 29.700 0.035 0.000 0.743 171 E HN 0.501 nan 8.360 nan 0.000 0.453 172 R N 0.975 121.460 120.500 -0.026 0.000 2.055 172 R HA -0.147 4.194 4.340 0.001 0.000 0.228 172 R C 1.652 177.887 176.300 -0.108 0.000 1.143 172 R CA 1.818 57.888 56.100 -0.051 0.000 0.945 172 R CB -0.028 30.241 30.300 -0.052 0.000 0.841 172 R HN 0.026 nan 8.270 nan 0.000 0.429 173 D N -0.487 119.777 120.400 -0.226 0.000 2.182 173 D HA -0.170 4.471 4.640 0.001 0.000 0.201 173 D C 1.048 177.063 176.300 -0.475 0.000 0.986 173 D CA 1.363 55.108 54.000 -0.423 0.000 0.847 173 D CB -0.022 40.358 40.800 -0.700 0.000 0.942 173 D HN 0.397 nan 8.370 nan 0.000 0.467 174 Y N -0.729 119.575 120.300 0.006 0.000 2.481 174 Y HA 0.178 4.728 4.550 0.001 0.000 0.247 174 Y C 0.362 176.264 175.900 0.004 0.000 1.151 174 Y CA -0.759 57.344 58.100 0.004 0.000 1.238 174 Y CB -0.239 38.223 38.460 0.004 0.000 1.179 174 Y HN -0.207 nan 8.280 nan 0.000 0.524 175 N N 0.922 119.676 118.700 0.090 0.000 2.671 175 N HA -0.188 4.552 4.740 0.001 0.000 0.261 175 N C -0.865 174.691 175.510 0.077 0.000 1.053 175 N CA 0.703 53.790 53.050 0.062 0.000 0.732 175 N CB -1.210 37.305 38.487 0.047 0.000 0.887 175 N HN 0.483 nan 8.380 nan 0.000 0.546 176 C N -1.126 118.226 119.300 0.086 0.000 3.285 176 C HA 0.832 5.293 4.460 0.001 0.000 0.320 176 C C -0.744 174.279 174.990 0.056 0.000 1.411 176 C CA -1.353 57.708 59.018 0.073 0.000 1.429 176 C CB 2.034 29.827 27.740 0.089 0.000 1.812 176 C HN 0.262 nan 8.230 nan 0.000 0.454 177 K N 1.273 121.697 120.400 0.040 0.000 2.206 177 K HA 0.659 4.980 4.320 0.001 0.000 0.264 177 K C -0.939 175.673 176.600 0.020 0.000 0.967 177 K CA -0.531 55.772 56.287 0.027 0.000 0.844 177 K CB 1.750 34.261 32.500 0.019 0.000 1.099 177 K HN 0.654 nan 8.250 nan 0.000 0.441 178 V N 5.278 125.203 119.914 0.018 0.000 2.383 178 V HA 0.383 4.504 4.120 0.001 0.000 0.275 178 V C 0.376 176.461 176.094 -0.014 0.000 1.036 178 V CA -0.709 61.597 62.300 0.009 0.000 0.889 178 V CB 0.780 32.615 31.823 0.021 0.000 0.985 178 V HN 0.543 nan 8.190 nan 0.000 0.459 179 I N 4.798 125.348 120.570 -0.034 0.000 2.437 179 I HA 0.596 4.766 4.170 0.001 0.000 0.298 179 I C 0.253 176.315 176.117 -0.092 0.000 0.984 179 I CA -0.045 61.221 61.300 -0.057 0.000 1.214 179 I CB 1.891 39.847 38.000 -0.073 0.000 1.365 179 I HN 0.695 nan 8.210 nan 0.000 0.469 180 S N 4.586 120.219 115.700 -0.112 0.000 2.549 180 S HA 0.575 5.045 4.470 0.001 0.000 0.280 180 S C 0.446 174.919 174.600 -0.211 0.000 1.109 180 S CA -0.828 57.267 58.200 -0.176 0.000 0.905 180 S CB 1.894 65.009 63.200 -0.141 0.000 1.081 180 S HN 0.560 nan 8.310 nan 0.000 0.477 181 I N 1.107 121.466 120.570 -0.352 0.000 2.252 181 I HA 0.058 4.229 4.170 0.001 0.000 0.245 181 I C 0.691 176.653 176.117 -0.259 0.000 1.102 181 I CA 1.113 62.203 61.300 -0.349 0.000 1.385 181 I CB -0.207 37.331 38.000 -0.770 0.000 1.064 181 I HN 0.697 nan 8.210 nan 0.000 0.414 182 I N -2.829 117.592 120.570 -0.249 0.000 3.095 182 I HA 0.580 4.751 4.170 0.001 0.000 0.310 182 I C -0.451 175.583 176.117 -0.139 0.000 1.196 182 I CA -0.683 60.525 61.300 -0.153 0.000 0.985 182 I CB 2.291 40.248 38.000 -0.071 0.000 1.250 182 I HN -0.147 nan 8.210 nan 0.000 0.446 183 T N 0.005 114.500 114.554 -0.099 0.000 2.888 183 T HA 0.405 4.755 4.350 0.001 0.000 0.288 183 T C 0.519 175.180 174.700 -0.064 0.000 1.063 183 T CA -0.722 61.334 62.100 -0.074 0.000 1.010 183 T CB 1.723 70.564 68.868 -0.045 0.000 1.214 183 T HN 0.758 nan 8.240 nan 0.000 0.533 184 L N 0.890 122.093 121.223 -0.035 0.000 2.079 184 L HA 0.077 4.417 4.340 0.001 0.000 0.210 184 L C 2.537 179.394 176.870 -0.023 0.000 1.081 184 L CA 2.017 56.834 54.840 -0.038 0.000 0.752 184 L CB -0.922 41.168 42.059 0.052 0.000 0.896 184 L HN 0.891 nan 8.230 nan 0.000 0.433 185 K N -0.750 119.647 120.400 -0.005 0.000 2.103 185 K HA -0.206 4.114 4.320 0.001 0.000 0.207 185 K C 1.684 178.284 176.600 0.000 0.000 1.048 185 K CA 1.827 58.116 56.287 0.003 0.000 0.930 185 K CB -0.175 32.326 32.500 0.002 0.000 0.716 185 K HN 0.466 nan 8.250 nan 0.000 0.444 186 D N 0.768 121.160 120.400 -0.014 0.000 2.144 186 D HA -0.134 4.506 4.640 0.001 0.000 0.200 186 D C 2.038 178.360 176.300 0.038 0.000 0.978 186 D CA 0.904 54.902 54.000 -0.003 0.000 0.833 186 D CB -0.025 40.752 40.800 -0.038 0.000 0.961 186 D HN 0.265 nan 8.370 nan 0.000 0.470 187 L N 0.621 121.851 121.223 0.012 0.000 2.046 187 L HA -0.135 4.206 4.340 0.001 0.000 0.208 187 L C 2.596 179.525 176.870 0.099 0.000 1.077 187 L CA 0.756 55.638 54.840 0.069 0.000 0.747 187 L CB -0.321 41.719 42.059 -0.030 0.000 0.896 187 L HN -0.004 nan 8.230 nan 0.000 0.432 188 I N -0.050 120.543 120.570 0.037 0.000 2.179 188 I HA -0.280 3.891 4.170 0.001 0.000 0.242 188 I C 2.832 178.966 176.117 0.029 0.000 1.088 188 I CA 1.195 62.509 61.300 0.023 0.000 1.357 188 I CB -0.462 37.550 38.000 0.021 0.000 1.051 188 I HN 0.194 nan 8.210 nan 0.000 0.409 189 A N 0.064 122.910 122.820 0.042 0.000 1.940 189 A HA -0.298 4.023 4.320 0.001 0.000 0.219 189 A C 2.292 179.908 177.584 0.052 0.000 1.176 189 A CA 1.724 53.783 52.037 0.037 0.000 0.631 189 A CB -1.032 17.990 19.000 0.038 0.000 0.814 189 A HN 0.542 nan 8.150 nan 0.000 0.446 190 Y N 0.411 120.698 120.300 -0.021 0.000 2.163 190 Y HA -0.098 4.452 4.550 0.001 0.000 0.288 190 Y C 1.951 177.830 175.900 -0.034 0.000 1.136 190 Y CA 1.719 59.811 58.100 -0.013 0.000 1.147 190 Y CB -0.280 38.188 38.460 0.013 0.000 0.987 190 Y HN 0.206 nan 8.280 nan 0.000 0.509 191 L N 0.090 121.296 121.223 -0.028 0.000 2.187 191 L HA -0.219 4.121 4.340 0.001 0.000 0.213 191 L C 2.063 178.835 176.870 -0.163 0.000 1.100 191 L CA 1.588 56.337 54.840 -0.153 0.000 0.765 191 L CB -0.523 41.442 42.059 -0.157 0.000 0.904 191 L HN 0.319 nan 8.230 nan 0.000 0.437 192 E N -0.115 120.015 120.200 -0.117 0.000 2.347 192 E HA -0.165 4.185 4.350 0.001 0.000 0.196 192 E C 1.800 178.324 176.600 -0.126 0.000 1.008 192 E CA 0.551 56.893 56.400 -0.096 0.000 0.852 192 E CB 0.105 29.771 29.700 -0.056 0.000 0.783 192 E HN 0.582 nan 8.360 nan 0.000 0.505 193 E N 0.631 120.709 120.200 -0.203 0.000 2.170 193 E HA -0.028 4.322 4.350 0.001 0.000 0.191 193 E C 0.166 176.633 176.600 -0.222 0.000 0.981 193 E CA 0.604 56.873 56.400 -0.220 0.000 0.830 193 E CB 0.302 29.811 29.700 -0.318 0.000 0.775 193 E HN -0.052 nan 8.360 nan 0.000 0.470 194 K N 1.831 122.067 120.400 -0.273 0.000 2.281 194 K HA 0.148 4.468 4.320 0.001 0.000 0.272 194 K C -1.940 174.589 176.600 -0.119 0.000 1.048 194 K CA -2.137 54.033 56.287 -0.194 0.000 0.898 194 K CB 1.313 33.677 32.500 -0.227 0.000 1.128 194 K HN -0.076 nan 8.250 nan 0.000 0.460 195 P HA -0.123 nan 4.420 nan 0.000 0.222 195 P C 0.244 177.516 177.300 -0.047 0.000 1.147 195 P CA 1.115 64.180 63.100 -0.059 0.000 0.790 195 P CB 0.582 32.255 31.700 -0.045 0.000 0.780 196 E N -0.603 119.576 120.200 -0.036 0.000 2.216 196 E HA -0.002 4.348 4.350 0.001 0.000 0.192 196 E C 1.816 178.410 176.600 -0.009 0.000 0.988 196 E CA 0.890 57.282 56.400 -0.014 0.000 0.834 196 E CB -0.707 29.000 29.700 0.013 0.000 0.772 196 E HN 0.181 nan 8.360 nan 0.000 0.479 197 M N 0.040 119.629 119.600 -0.018 0.000 2.659 197 M HA 0.239 4.720 4.480 0.001 0.000 0.243 197 M C 1.809 178.070 176.300 -0.064 0.000 1.111 197 M CA 0.323 55.622 55.300 -0.000 0.000 1.070 197 M CB -0.997 31.554 32.600 -0.083 0.000 1.525 197 M HN 0.106 nan 8.290 nan 0.000 0.517 198 A N 1.953 124.728 122.820 -0.076 0.000 1.915 198 A HA -0.265 4.055 4.320 0.001 0.000 0.220 198 A C 2.150 179.677 177.584 -0.095 0.000 1.198 198 A CA 2.480 54.470 52.037 -0.078 0.000 0.647 198 A CB -0.797 18.164 19.000 -0.065 0.000 0.825 198 A HN 0.702 nan 8.150 nan 0.000 0.456 199 E N -1.721 118.384 120.200 -0.159 0.000 2.106 199 E HA -0.248 4.102 4.350 0.001 0.000 0.192 199 E C 1.810 178.299 176.600 -0.185 0.000 0.984 199 E CA 1.311 57.595 56.400 -0.194 0.000 0.806 199 E CB -0.588 28.949 29.700 -0.271 0.000 0.750 199 E HN 0.746 nan 8.360 nan 0.000 0.458 200 H N 0.345 119.371 119.070 -0.072 0.000 2.395 200 H HA -0.032 4.524 4.556 0.001 0.000 0.299 200 H C 2.230 177.483 175.328 -0.125 0.000 1.070 200 H CA 1.287 57.266 56.048 -0.115 0.000 1.356 200 H CB -0.179 29.389 29.762 -0.323 0.000 1.401 200 H HN 0.212 nan 8.280 nan 0.000 0.524 201 L N 1.155 122.359 121.223 -0.033 0.000 2.046 201 L HA -0.089 4.252 4.340 0.001 0.000 0.208 201 L C 2.497 179.373 176.870 0.012 0.000 1.077 201 L CA 1.815 56.633 54.840 -0.037 0.000 0.747 201 L CB -0.862 41.165 42.059 -0.053 0.000 0.896 201 L HN 0.166 nan 8.230 nan 0.000 0.432 202 A N -0.354 122.470 122.820 0.007 0.000 1.858 202 A HA -0.128 4.192 4.320 0.001 0.000 0.216 202 A C 2.472 180.098 177.584 0.071 0.000 1.190 202 A CA 2.093 54.145 52.037 0.025 0.000 0.617 202 A CB -1.336 17.665 19.000 0.003 0.000 0.827 202 A HN 0.585 nan 8.150 nan 0.000 0.443 203 A N -0.727 122.149 122.820 0.093 0.000 1.902 203 A HA 0.002 4.322 4.320 0.001 0.000 0.217 203 A C 2.246 179.967 177.584 0.227 0.000 1.181 203 A CA 1.897 54.029 52.037 0.160 0.000 0.623 203 A CB -0.903 18.207 19.000 0.183 0.000 0.818 203 A HN 0.409 nan 8.150 nan 0.000 0.443 204 V N -0.035 120.004 119.914 0.207 0.000 2.307 204 V HA -0.240 3.880 4.120 0.001 0.000 0.245 204 V C 2.411 178.642 176.094 0.229 0.000 1.045 204 V CA 2.230 64.675 62.300 0.242 0.000 1.024 204 V CB -0.682 31.235 31.823 0.156 0.000 0.651 204 V HN 0.522 nan 8.190 nan 0.000 0.449 205 K N 0.228 120.712 120.400 0.141 0.000 2.103 205 K HA -0.186 4.134 4.320 0.001 0.000 0.207 205 K C 2.246 178.920 176.600 0.124 0.000 1.048 205 K CA 1.581 57.934 56.287 0.110 0.000 0.930 205 K CB -0.378 32.159 32.500 0.062 0.000 0.716 205 K HN 0.495 nan 8.250 nan 0.000 0.444 206 A N 0.273 123.177 122.820 0.140 0.000 1.929 206 A HA -0.173 4.147 4.320 0.001 0.000 0.216 206 A C 1.990 179.669 177.584 0.158 0.000 1.176 206 A CA 1.021 53.129 52.037 0.118 0.000 0.628 206 A CB -0.631 18.436 19.000 0.112 0.000 0.816 206 A HN 0.407 nan 8.150 nan 0.000 0.444 207 Y N 0.394 120.792 120.300 0.163 0.000 2.181 207 Y HA -0.199 4.352 4.550 0.001 0.000 0.288 207 Y C 2.512 178.564 175.900 0.255 0.000 1.146 207 Y CA 2.153 60.417 58.100 0.274 0.000 1.164 207 Y CB -0.243 38.423 38.460 0.343 0.000 0.982 207 Y HN 0.305 nan 8.280 nan 0.000 0.515 208 R N 0.442 121.118 120.500 0.294 0.000 2.120 208 R HA -0.164 4.176 4.340 0.001 0.000 0.234 208 R C 1.981 178.302 176.300 0.035 0.000 1.123 208 R CA 1.873 58.080 56.100 0.178 0.000 0.975 208 R CB -0.188 30.214 30.300 0.170 0.000 0.866 208 R HN 0.489 nan 8.270 nan 0.000 0.446 209 E N -0.151 120.052 120.200 0.004 0.000 2.106 209 E HA -0.209 4.142 4.350 0.001 0.000 0.192 209 E C 1.709 178.208 176.600 -0.168 0.000 0.984 209 E CA 1.166 57.532 56.400 -0.057 0.000 0.806 209 E CB 0.046 29.722 29.700 -0.039 0.000 0.750 209 E HN 0.458 nan 8.360 nan 0.000 0.458 210 E N -0.737 119.274 120.200 -0.314 0.000 2.250 210 E HA -0.059 4.292 4.350 0.001 0.000 0.192 210 E C 0.662 176.706 176.600 -0.927 0.000 0.986 210 E CA 0.552 56.548 56.400 -0.673 0.000 0.849 210 E CB 0.345 29.484 29.700 -0.935 0.000 0.797 210 E HN 0.175 nan 8.360 nan 0.000 0.482 211 F N -0.905 118.885 119.950 -0.267 0.000 2.871 211 F HA 0.321 4.848 4.527 0.001 0.000 0.344 211 F C 1.060 176.788 175.800 -0.121 0.000 1.078 211 F CA -0.157 57.696 58.000 -0.244 0.000 1.149 211 F CB 0.217 38.940 39.000 -0.461 0.000 1.087 211 F HN -0.100 nan 8.300 nan 0.000 0.557 212 G N 1.019 109.857 108.800 0.064 0.000 2.630 212 G HA2 0.381 4.341 3.960 0.001 0.000 0.236 212 G HA3 0.381 4.341 3.960 0.001 0.000 0.236 212 G C 0.138 175.079 174.900 0.068 0.000 1.248 212 G CA 0.438 45.594 45.100 0.095 0.000 0.844 212 G HN 0.137 nan 8.290 nan 0.000 0.588 213 V N 0.000 119.958 119.914 0.073 0.000 2.409 213 V HA 0.000 4.120 4.120 0.001 0.000 0.244 213 V CA 0.000 62.331 62.300 0.052 0.000 1.235 213 V CB 0.000 31.843 31.823 0.033 0.000 1.184 213 V HN 0.000 nan 8.190 nan 0.000 0.556