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 1jg3_1_B DATA FIRST_RESID 14 DATA SEQUENCE EKELYEKWMR TVEMLKAEGI IRSKEVERAF LKYPRYLSVE DKYKKYAHID DATA SEQUENCE EPLPIPAGQT VSAPHMVAIM LEIANLKPGM NILEVGTGSG WNAALISEIV DATA SEQUENCE KTDVYTIERI PELVEFAKRN LERAGVKNVH VILGDGSKGF PPKAPYDVII DATA SEQUENCE VTAGAPKIPE PLIEQLKIGG KLIIPVGSYH LWQELLEVRK TKDGIKIKNH DATA SEQUENCE GGVAFVPLIG EYGWK 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.526 176.600 -0.123 0.000 1.382 14 E CA 0.000 56.281 56.400 -0.198 0.000 0.976 14 E CB 0.000 29.633 29.700 -0.112 0.000 0.812 15 K N 1.282 121.653 120.400 -0.049 0.000 2.097 15 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 15 K C 1.861 178.486 176.600 0.041 0.000 1.049 15 K CA 1.947 58.248 56.287 0.024 0.000 0.933 15 K CB -0.138 32.370 32.500 0.013 0.000 0.717 15 K HN 0.084 nan 8.250 nan 0.000 0.442 16 E N 0.174 120.356 120.200 -0.030 0.000 2.106 16 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 16 E C 1.753 178.311 176.600 -0.071 0.000 0.984 16 E CA 1.153 57.526 56.400 -0.046 0.000 0.806 16 E CB -0.180 29.474 29.700 -0.077 0.000 0.750 16 E HN 0.348 nan 8.360 nan 0.000 0.458 17 L N -0.529 120.600 121.223 -0.156 0.000 2.083 17 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 17 L C 2.207 179.105 176.870 0.046 0.000 1.083 17 L CA 1.319 56.014 54.840 -0.242 0.000 0.752 17 L CB -0.505 41.089 42.059 -0.775 0.000 0.899 17 L HN 0.240 nan 8.230 nan 0.000 0.433 18 Y N 0.888 121.200 120.300 0.019 0.000 2.200 18 Y HA -0.196 4.354 4.550 -0.000 0.000 0.290 18 Y C 2.670 178.710 175.900 0.233 0.000 1.137 18 Y CA 1.301 59.567 58.100 0.277 0.000 1.163 18 Y CB 0.021 38.614 38.460 0.222 0.000 0.988 18 Y HN 0.126 nan 8.280 nan 0.000 0.518 19 E N 0.429 120.721 120.200 0.153 0.000 2.085 19 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 19 E C 2.081 178.687 176.600 0.011 0.000 0.994 19 E CA 1.346 57.778 56.400 0.052 0.000 0.801 19 E CB -0.219 29.506 29.700 0.042 0.000 0.743 19 E HN 0.515 nan 8.360 nan 0.000 0.453 20 K N 0.026 120.431 120.400 0.010 0.000 2.026 20 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 20 K C 2.019 178.704 176.600 0.141 0.000 1.048 20 K CA 1.041 57.313 56.287 -0.025 0.000 0.929 20 K CB -0.297 32.046 32.500 -0.262 0.000 0.713 20 K HN 0.297 nan 8.250 nan 0.000 0.439 21 W N 1.520 122.818 121.300 -0.003 0.000 2.335 21 W HA -0.237 4.422 4.660 -0.000 0.000 0.311 21 W C 1.750 178.240 176.519 -0.049 0.000 1.213 21 W CA 1.263 58.623 57.345 0.026 0.000 1.274 21 W CB -0.076 29.402 29.460 0.030 0.000 1.148 21 W HN 0.080 nan 8.180 nan 0.000 0.498 22 M N 0.304 119.792 119.600 -0.187 0.000 2.213 22 M HA -0.216 4.264 4.480 -0.000 0.000 0.263 22 M C 2.077 178.258 176.300 -0.198 0.000 1.062 22 M CA 1.695 56.829 55.300 -0.276 0.000 1.105 22 M CB -0.544 31.923 32.600 -0.222 0.000 1.385 22 M HN -0.026 nan 8.290 nan 0.000 0.417 23 R N -0.674 119.758 120.500 -0.113 0.000 2.092 23 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 23 R C 2.160 178.402 176.300 -0.097 0.000 1.119 23 R CA 1.645 57.702 56.100 -0.071 0.000 0.970 23 R CB -0.651 29.641 30.300 -0.014 0.000 0.864 23 R HN 0.334 nan 8.270 nan 0.000 0.440 24 T N 0.702 115.174 114.554 -0.138 0.000 2.746 24 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 24 T C 2.009 176.539 174.700 -0.283 0.000 1.039 24 T CA 1.288 63.281 62.100 -0.178 0.000 1.142 24 T CB -0.150 68.582 68.868 -0.227 0.000 0.866 24 T HN -0.014 nan 8.240 nan 0.000 0.444 25 V N 1.707 121.354 119.914 -0.444 0.000 2.343 25 V HA -0.136 3.984 4.120 -0.000 0.000 0.247 25 V C 2.696 178.662 176.094 -0.214 0.000 1.051 25 V CA 1.521 63.607 62.300 -0.357 0.000 1.036 25 V CB -0.504 31.105 31.823 -0.357 0.000 0.654 25 V HN 0.400 nan 8.190 nan 0.000 0.451 26 E N -0.505 119.594 120.200 -0.167 0.000 2.106 26 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 26 E C 2.122 178.669 176.600 -0.089 0.000 0.984 26 E CA 1.164 57.499 56.400 -0.108 0.000 0.806 26 E CB -0.443 29.209 29.700 -0.080 0.000 0.750 26 E HN 0.461 nan 8.360 nan 0.000 0.458 27 M N 0.619 120.168 119.600 -0.085 0.000 2.117 27 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 27 M C 2.112 178.374 176.300 -0.064 0.000 1.065 27 M CA 1.280 56.545 55.300 -0.057 0.000 1.114 27 M CB -0.520 32.058 32.600 -0.037 0.000 1.361 27 M HN 0.069 nan 8.290 nan 0.000 0.408 28 L N 0.009 121.177 121.223 -0.091 0.000 2.083 28 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 28 L C 2.485 179.292 176.870 -0.106 0.000 1.083 28 L CA 1.225 56.008 54.840 -0.096 0.000 0.752 28 L CB -0.600 41.368 42.059 -0.151 0.000 0.899 28 L HN 0.309 nan 8.230 nan 0.000 0.433 29 K N 0.054 120.384 120.400 -0.117 0.000 2.057 29 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 29 K C 2.251 178.812 176.600 -0.066 0.000 1.050 29 K CA 1.235 57.464 56.287 -0.097 0.000 0.935 29 K CB -0.226 32.218 32.500 -0.094 0.000 0.715 29 K HN 0.246 nan 8.250 nan 0.000 0.439 30 A N 1.868 124.653 122.820 -0.058 0.000 1.933 30 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 30 A C 1.736 179.298 177.584 -0.036 0.000 1.175 30 A CA 1.400 53.412 52.037 -0.041 0.000 0.628 30 A CB -0.174 18.804 19.000 -0.036 0.000 0.814 30 A HN 0.165 nan 8.150 nan 0.000 0.444 31 E N -1.151 119.025 120.200 -0.039 0.000 2.502 31 E HA 0.142 4.491 4.350 -0.000 0.000 0.194 31 E C 1.248 177.830 176.600 -0.031 0.000 1.062 31 E CA 0.667 57.047 56.400 -0.033 0.000 0.867 31 E CB -0.300 29.379 29.700 -0.035 0.000 0.888 31 E HN 0.809 nan 8.360 nan 0.000 0.510 32 G N 1.459 110.236 108.800 -0.038 0.000 2.143 32 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 32 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 32 G C 0.931 175.810 174.900 -0.037 0.000 0.991 32 G CA 0.401 45.480 45.100 -0.034 0.000 0.689 32 G HN 0.257 nan 8.290 nan 0.000 0.522 33 I N 0.122 120.663 120.570 -0.048 0.000 2.339 33 I HA 0.213 4.383 4.170 -0.000 0.000 0.245 33 I C 1.793 177.853 176.117 -0.094 0.000 1.096 33 I CA 0.750 62.023 61.300 -0.044 0.000 1.408 33 I CB -0.493 37.495 38.000 -0.019 0.000 1.092 33 I HN 0.221 nan 8.210 nan 0.000 0.423 34 I N 2.493 122.975 120.570 -0.148 0.000 2.304 34 I HA 0.114 4.284 4.170 -0.000 0.000 0.291 34 I C 1.359 177.400 176.117 -0.127 0.000 1.018 34 I CA 0.014 61.190 61.300 -0.206 0.000 1.260 34 I CB 0.806 38.614 38.000 -0.321 0.000 1.390 34 I HN 0.241 nan 8.210 nan 0.000 0.475 35 R N 3.053 123.495 120.500 -0.096 0.000 2.453 35 R HA 0.211 4.551 4.340 -0.000 0.000 0.233 35 R C 0.291 176.563 176.300 -0.047 0.000 0.895 35 R CA -0.212 55.852 56.100 -0.060 0.000 1.028 35 R CB 0.288 30.564 30.300 -0.039 0.000 1.255 35 R HN 0.527 nan 8.270 nan 0.000 0.571 36 S N 1.010 116.679 115.700 -0.051 0.000 2.593 36 S HA 0.243 4.713 4.470 -0.000 0.000 0.297 36 S C 0.753 175.337 174.600 -0.028 0.000 1.112 36 S CA -0.893 57.289 58.200 -0.030 0.000 1.043 36 S CB 2.326 65.514 63.200 -0.019 0.000 1.054 36 S HN 0.356 nan 8.310 nan 0.000 0.516 37 K N 1.124 121.517 120.400 -0.012 0.000 2.147 37 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 37 K C 1.074 177.681 176.600 0.012 0.000 1.049 37 K CA 1.596 57.882 56.287 -0.002 0.000 0.936 37 K CB -0.391 32.112 32.500 0.004 0.000 0.722 37 K HN 0.562 nan 8.250 nan 0.000 0.446 38 E N 1.411 121.620 120.200 0.014 0.000 2.058 38 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 38 E C 2.147 178.778 176.600 0.051 0.000 0.997 38 E CA 1.456 57.874 56.400 0.031 0.000 0.801 38 E CB -0.431 29.285 29.700 0.027 0.000 0.746 38 E HN 0.135 nan 8.360 nan 0.000 0.450 39 V N 0.955 120.886 119.914 0.027 0.000 2.358 39 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 39 V C 2.387 178.509 176.094 0.048 0.000 1.047 39 V CA 2.064 64.387 62.300 0.038 0.000 1.035 39 V CB -0.514 31.268 31.823 -0.068 0.000 0.658 39 V HN 0.323 nan 8.190 nan 0.000 0.452 40 E N 0.556 120.743 120.200 -0.022 0.000 2.051 40 E HA -0.284 4.066 4.350 -0.000 0.000 0.192 40 E C 2.478 179.150 176.600 0.121 0.000 0.991 40 E CA 1.506 57.905 56.400 -0.002 0.000 0.799 40 E CB -0.202 29.478 29.700 -0.033 0.000 0.748 40 E HN 0.440 nan 8.360 nan 0.000 0.449 41 R N 0.153 120.711 120.500 0.097 0.000 2.083 41 R HA -0.183 4.156 4.340 -0.000 0.000 0.237 41 R C 2.269 178.658 176.300 0.149 0.000 1.137 41 R CA 1.447 57.609 56.100 0.103 0.000 0.951 41 R CB -0.416 29.921 30.300 0.062 0.000 0.851 41 R HN 0.265 nan 8.270 nan 0.000 0.434 42 A N 0.482 123.415 122.820 0.188 0.000 1.883 42 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 42 A C 2.001 179.795 177.584 0.349 0.000 1.186 42 A CA 1.365 53.538 52.037 0.227 0.000 0.624 42 A CB -0.798 18.343 19.000 0.235 0.000 0.822 42 A HN 0.364 nan 8.150 nan 0.000 0.444 43 F N 0.002 120.086 119.950 0.224 0.000 2.126 43 F HA -0.132 4.394 4.527 -0.000 0.000 0.299 43 F C 2.148 178.287 175.800 0.564 0.000 1.096 43 F CA 1.373 59.640 58.000 0.446 0.000 1.255 43 F CB -0.513 38.675 39.000 0.312 0.000 0.997 43 F HN 0.094 nan 8.300 nan 0.000 0.479 44 L N -0.552 120.973 121.223 0.504 0.000 2.141 44 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 44 L C 2.392 179.481 176.870 0.364 0.000 1.094 44 L CA 1.323 56.422 54.840 0.431 0.000 0.763 44 L CB -0.515 41.705 42.059 0.269 0.000 0.908 44 L HN 0.084 nan 8.230 nan 0.000 0.437 45 K N -0.449 120.033 120.400 0.137 0.000 2.116 45 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 45 K C -0.265 176.134 176.600 -0.335 0.000 1.052 45 K CA 0.871 57.045 56.287 -0.189 0.000 0.952 45 K CB 0.283 32.510 32.500 -0.456 0.000 0.729 45 K HN 0.089 nan 8.250 nan 0.000 0.446 46 Y N 1.758 122.139 120.300 0.135 0.000 2.787 46 Y HA 0.331 4.881 4.550 -0.000 0.000 0.352 46 Y C -2.455 173.403 175.900 -0.069 0.000 1.027 46 Y CA -3.586 54.527 58.100 0.021 0.000 1.219 46 Y CB 0.819 39.313 38.460 0.057 0.000 1.110 46 Y HN 0.064 nan 8.280 nan 0.000 0.614 47 P HA 0.065 nan 4.420 nan 0.000 0.269 47 P C 0.834 177.250 177.300 -1.473 0.000 1.209 47 P CA -0.155 62.116 63.100 -1.382 0.000 0.776 47 P CB 1.409 32.231 31.700 -1.464 0.000 0.876 48 R N 2.422 121.672 120.500 -2.084 0.000 2.127 48 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 48 R C 2.184 177.850 176.300 -1.057 0.000 1.134 48 R CA 1.667 56.601 56.100 -1.942 0.000 0.975 48 R CB -0.888 28.245 30.300 -1.944 0.000 0.865 48 R HN 0.561 nan 8.270 nan 0.000 0.447 49 Y N -0.674 119.202 120.300 -0.706 0.000 2.384 49 Y HA -0.126 4.424 4.550 0.000 0.000 0.289 49 Y C 1.446 177.183 175.900 -0.271 0.000 1.152 49 Y CA 0.765 58.651 58.100 -0.357 0.000 1.258 49 Y CB -0.665 37.663 38.460 -0.221 0.000 0.979 49 Y HN 0.015 nan 8.280 nan 0.000 0.549 50 L N -0.312 120.590 121.223 -0.534 0.000 2.376 50 L HA -0.058 4.282 4.340 -0.000 0.000 0.219 50 L C 1.612 178.342 176.870 -0.234 0.000 1.133 50 L CA 1.149 55.819 54.840 -0.283 0.000 0.816 50 L CB -0.324 41.527 42.059 -0.347 0.000 0.933 50 L HN 0.194 nan 8.230 nan 0.000 0.449 51 S N -0.987 114.531 115.700 -0.303 0.000 2.539 51 S HA 0.152 4.622 4.470 -0.000 0.000 0.221 51 S C 0.264 174.808 174.600 -0.094 0.000 0.987 51 S CA -0.330 57.725 58.200 -0.242 0.000 0.929 51 S CB 0.425 63.504 63.200 -0.201 0.000 0.832 51 S HN 0.211 nan 8.310 nan 0.000 0.492 52 V N -0.647 119.261 119.914 -0.010 0.000 2.919 52 V HA 0.593 4.713 4.120 -0.000 0.000 0.316 52 V C -0.436 175.814 176.094 0.259 0.000 1.077 52 V CA -1.348 61.070 62.300 0.196 0.000 0.977 52 V CB 1.293 33.197 31.823 0.136 0.000 1.039 52 V HN 0.138 nan 8.190 nan 0.000 0.441 53 E N 1.392 121.817 120.200 0.375 0.000 2.422 53 E HA 0.025 4.375 4.350 -0.000 0.000 0.260 53 E C 0.214 176.889 176.600 0.125 0.000 1.108 53 E CA 0.146 56.696 56.400 0.250 0.000 0.943 53 E CB 0.453 30.262 29.700 0.183 0.000 0.961 53 E HN 0.749 nan 8.360 nan 0.000 0.443 54 D N 1.938 122.367 120.400 0.048 0.000 2.133 54 D HA -0.217 4.423 4.640 -0.000 0.000 0.195 54 D C 1.671 177.938 176.300 -0.055 0.000 0.997 54 D CA 1.614 55.612 54.000 -0.003 0.000 0.840 54 D CB -0.106 40.681 40.800 -0.021 0.000 0.947 54 D HN 0.503 nan 8.370 nan 0.000 0.452 55 K N -0.317 119.992 120.400 -0.151 0.000 2.442 55 K HA -0.138 4.182 4.320 -0.000 0.000 0.198 55 K C 1.012 177.475 176.600 -0.229 0.000 1.044 55 K CA 1.006 57.141 56.287 -0.252 0.000 0.948 55 K CB -0.161 32.103 32.500 -0.393 0.000 0.762 55 K HN 0.201 nan 8.250 nan 0.000 0.472 56 Y N 1.109 121.466 120.300 0.096 0.000 2.445 56 Y HA 0.276 4.826 4.550 -0.000 0.000 0.247 56 Y C 1.411 177.374 175.900 0.105 0.000 1.129 56 Y CA -0.740 57.471 58.100 0.186 0.000 1.251 56 Y CB 0.495 39.049 38.460 0.157 0.000 1.176 56 Y HN -0.072 nan 8.280 nan 0.000 0.522 57 K N 1.148 121.636 120.400 0.147 0.000 2.113 57 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 57 K C 1.827 178.444 176.600 0.028 0.000 1.047 57 K CA 1.916 58.252 56.287 0.080 0.000 0.928 57 K CB -0.147 32.361 32.500 0.013 0.000 0.716 57 K HN 0.434 nan 8.250 nan 0.000 0.446 58 K N -0.366 119.971 120.400 -0.104 0.000 2.442 58 K HA -0.134 4.186 4.320 -0.000 0.000 0.198 58 K C 0.758 177.287 176.600 -0.118 0.000 1.042 58 K CA 1.281 57.446 56.287 -0.203 0.000 0.958 58 K CB -0.018 32.243 32.500 -0.397 0.000 0.766 58 K HN 0.182 nan 8.250 nan 0.000 0.474 59 Y N 0.143 120.562 120.300 0.200 0.000 2.444 59 Y HA 0.382 4.932 4.550 -0.000 0.000 0.249 59 Y C 2.319 178.253 175.900 0.056 0.000 1.134 59 Y CA -0.322 57.846 58.100 0.113 0.000 1.261 59 Y CB 0.213 38.717 38.460 0.073 0.000 1.143 59 Y HN 0.107 nan 8.280 nan 0.000 0.523 60 A N 0.797 123.770 122.820 0.255 0.000 2.042 60 A HA -0.272 4.048 4.320 -0.000 0.000 0.222 60 A C 1.989 179.718 177.584 0.241 0.000 1.167 60 A CA 2.362 54.481 52.037 0.137 0.000 0.649 60 A CB -0.955 18.086 19.000 0.069 0.000 0.809 60 A HN 0.678 nan 8.150 nan 0.000 0.457 61 H N -1.107 118.123 119.070 0.266 0.000 2.512 61 H HA 0.211 4.767 4.556 -0.000 0.000 0.279 61 H C 0.696 176.179 175.328 0.258 0.000 0.999 61 H CA 0.162 56.434 56.048 0.374 0.000 1.283 61 H CB -0.865 29.070 29.762 0.288 0.000 1.421 61 H HN 0.436 nan 8.280 nan 0.000 0.554 62 I N 2.803 123.129 120.570 -0.406 0.000 2.648 62 I HA -0.124 4.046 4.170 -0.000 0.000 0.284 62 I C 0.556 176.670 176.117 -0.004 0.000 1.153 62 I CA 0.231 61.388 61.300 -0.238 0.000 1.426 62 I CB 0.393 38.273 38.000 -0.199 0.000 1.381 62 I HN 0.013 nan 8.210 nan 0.000 0.571 63 D N 7.204 127.634 120.400 0.050 0.000 2.767 63 D HA 0.074 4.714 4.640 -0.000 0.000 0.231 63 D C -0.303 176.088 176.300 0.153 0.000 1.105 63 D CA 0.094 54.183 54.000 0.149 0.000 1.024 63 D CB -0.114 40.807 40.800 0.202 0.000 1.123 63 D HN 0.636 nan 8.370 nan 0.000 0.470 64 E N -0.549 119.687 120.200 0.060 0.000 2.423 64 E HA 0.489 4.839 4.350 -0.000 0.000 0.280 64 E C -3.001 173.566 176.600 -0.056 0.000 1.030 64 E CA -1.985 54.422 56.400 0.011 0.000 0.812 64 E CB 1.415 31.110 29.700 -0.008 0.000 1.313 64 E HN -0.126 nan 8.360 nan 0.000 0.456 65 P HA 0.179 nan 4.420 nan 0.000 0.272 65 P C -0.605 176.600 177.300 -0.159 0.000 1.230 65 P CA -0.216 62.807 63.100 -0.127 0.000 0.788 65 P CB 0.860 32.461 31.700 -0.165 0.000 0.949 66 L N 1.447 122.561 121.223 -0.183 0.000 2.350 66 L HA 0.511 4.851 4.340 -0.000 0.000 0.260 66 L C -2.484 174.182 176.870 -0.341 0.000 1.015 66 L CA -2.748 51.912 54.840 -0.301 0.000 0.821 66 L CB 2.418 44.308 42.059 -0.281 0.000 1.370 66 L HN 0.133 nan 8.230 nan 0.000 0.416 67 P HA 0.330 nan 4.420 nan 0.000 0.274 67 P C -1.168 175.963 177.300 -0.282 0.000 1.231 67 P CA -0.121 62.743 63.100 -0.394 0.000 0.790 67 P CB 0.688 32.138 31.700 -0.416 0.000 0.951 68 I N -1.882 118.598 120.570 -0.150 0.000 3.174 68 I HA 0.693 4.863 4.170 -0.000 0.000 0.313 68 I C -2.869 173.113 176.117 -0.225 0.000 1.155 68 I CA -3.526 57.676 61.300 -0.162 0.000 0.977 68 I CB 1.809 39.761 38.000 -0.081 0.000 1.248 68 I HN 0.051 nan 8.210 nan 0.000 0.453 69 P HA 0.058 nan 4.420 nan 0.000 0.270 69 P C 0.087 177.282 177.300 -0.175 0.000 1.216 69 P CA 0.995 63.911 63.100 -0.307 0.000 0.788 69 P CB 0.374 31.794 31.700 -0.466 0.000 0.883 70 A N 1.462 124.214 122.820 -0.112 0.000 2.832 70 A HA -0.009 4.311 4.320 -0.000 0.000 0.280 70 A C 1.356 178.910 177.584 -0.050 0.000 1.464 70 A CA 1.268 53.266 52.037 -0.065 0.000 0.804 70 A CB -2.443 16.526 19.000 -0.052 0.000 1.020 70 A HN 1.175 nan 8.150 nan 0.000 0.563 71 G N -2.740 106.027 108.800 -0.054 0.000 2.168 71 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.257 71 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.257 71 G C 0.059 174.930 174.900 -0.048 0.000 0.997 71 G CA 1.237 46.310 45.100 -0.045 0.000 0.708 71 G HN 1.281 nan 8.290 nan 0.000 0.520 72 Q N -0.458 119.309 119.800 -0.056 0.000 2.427 72 Q HA 0.819 5.159 4.340 -0.000 0.000 0.232 72 Q C 0.584 176.545 176.000 -0.065 0.000 1.018 72 Q CA 0.317 56.094 55.803 -0.043 0.000 0.965 72 Q CB 1.406 30.133 28.738 -0.019 0.000 1.232 72 Q HN 0.814 nan 8.270 nan 0.000 0.510 73 T N -3.660 110.865 114.554 -0.048 0.000 2.883 73 T HA 0.566 4.916 4.350 -0.000 0.000 0.301 73 T C -0.919 173.769 174.700 -0.020 0.000 1.158 73 T CA -0.827 61.230 62.100 -0.072 0.000 1.007 73 T CB 1.293 70.096 68.868 -0.108 0.000 1.186 73 T HN 0.315 nan 8.240 nan 0.000 0.499 74 V N 1.891 121.792 119.914 -0.023 0.000 2.439 74 V HA 0.588 4.707 4.120 -0.000 0.000 0.282 74 V C 0.374 176.484 176.094 0.026 0.000 1.039 74 V CA -0.237 62.095 62.300 0.053 0.000 0.913 74 V CB 1.223 33.077 31.823 0.052 0.000 0.983 74 V HN 1.174 nan 8.190 nan 0.000 0.460 75 S N 4.872 120.620 115.700 0.080 0.000 2.580 75 S HA 0.492 4.962 4.470 -0.000 0.000 0.266 75 S C 0.409 175.031 174.600 0.036 0.000 1.354 75 S CA 0.071 58.266 58.200 -0.008 0.000 1.008 75 S CB 0.904 64.108 63.200 0.007 0.000 0.898 75 S HN 1.377 nan 8.310 nan 0.000 0.555 76 A N 2.206 124.952 122.820 -0.124 0.000 2.407 76 A HA 0.372 4.692 4.320 -0.000 0.000 0.248 76 A C -1.460 176.123 177.584 -0.001 0.000 1.082 76 A CA -1.256 50.699 52.037 -0.138 0.000 0.785 76 A CB -0.470 18.283 19.000 -0.412 0.000 1.020 76 A HN 0.535 nan 8.150 nan 0.000 0.489 77 P HA -0.269 nan 4.420 nan 0.000 0.216 77 P C 1.304 178.833 177.300 0.381 0.000 1.157 77 P CA 2.139 65.570 63.100 0.552 0.000 0.880 77 P CB -0.240 31.792 31.700 0.552 0.000 0.791 78 H N -1.645 117.573 119.070 0.248 0.000 2.387 78 H HA -0.094 4.461 4.556 -0.000 0.000 0.299 78 H C 1.870 177.278 175.328 0.133 0.000 1.099 78 H CA 1.518 57.650 56.048 0.139 0.000 1.315 78 H CB -1.007 28.799 29.762 0.073 0.000 1.380 78 H HN 0.066 nan 8.280 nan 0.000 0.513 79 M N 1.547 120.984 119.600 -0.271 0.000 2.156 79 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 79 M C 2.297 178.648 176.300 0.086 0.000 1.067 79 M CA 0.937 56.215 55.300 -0.037 0.000 1.131 79 M CB -0.575 31.909 32.600 -0.195 0.000 1.368 79 M HN 0.125 nan 8.290 nan 0.000 0.416 80 V N 0.402 120.378 119.914 0.103 0.000 2.343 80 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 80 V C 2.553 178.742 176.094 0.158 0.000 1.051 80 V CA 1.787 64.141 62.300 0.090 0.000 1.036 80 V CB -1.654 30.124 31.823 -0.075 0.000 0.654 80 V HN 0.609 nan 8.190 nan 0.000 0.451 81 A N -0.155 122.824 122.820 0.265 0.000 1.902 81 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 81 A C 2.193 179.789 177.584 0.021 0.000 1.181 81 A CA 1.901 53.984 52.037 0.077 0.000 0.623 81 A CB -0.543 18.368 19.000 -0.148 0.000 0.818 81 A HN 0.490 nan 8.150 nan 0.000 0.443 82 I N -0.793 119.811 120.570 0.056 0.000 2.208 82 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 82 I C 2.716 178.828 176.117 -0.008 0.000 1.097 82 I CA 1.764 63.083 61.300 0.031 0.000 1.363 82 I CB -0.271 37.779 38.000 0.082 0.000 1.051 82 I HN 0.364 nan 8.210 nan 0.000 0.413 83 M N -0.253 119.358 119.600 0.019 0.000 2.175 83 M HA -0.166 4.314 4.480 -0.000 0.000 0.264 83 M C 2.244 178.530 176.300 -0.023 0.000 1.063 83 M CA 1.589 56.881 55.300 -0.014 0.000 1.119 83 M CB -0.208 32.405 32.600 0.021 0.000 1.377 83 M HN 0.227 nan 8.290 nan 0.000 0.415 84 L N -0.368 120.854 121.223 -0.000 0.000 2.093 84 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 84 L C 2.514 179.378 176.870 -0.010 0.000 1.085 84 L CA 0.845 55.685 54.840 0.001 0.000 0.755 84 L CB -0.644 41.437 42.059 0.036 0.000 0.904 84 L HN 0.282 nan 8.230 nan 0.000 0.435 85 E N 0.378 120.565 120.200 -0.022 0.000 2.106 85 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 85 E C 2.275 178.857 176.600 -0.029 0.000 0.984 85 E CA 1.176 57.559 56.400 -0.028 0.000 0.806 85 E CB -0.089 29.589 29.700 -0.037 0.000 0.750 85 E HN 0.533 nan 8.360 nan 0.000 0.458 86 I N 1.127 121.661 120.570 -0.059 0.000 2.315 86 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 86 I C 2.467 178.564 176.117 -0.034 0.000 1.117 86 I CA 0.896 62.148 61.300 -0.079 0.000 1.404 86 I CB -0.293 37.579 38.000 -0.213 0.000 1.071 86 I HN -0.016 nan 8.210 nan 0.000 0.419 87 A N 0.473 123.276 122.820 -0.029 0.000 1.972 87 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 87 A C 1.292 178.879 177.584 0.005 0.000 1.169 87 A CA 1.401 53.432 52.037 -0.009 0.000 0.635 87 A CB -0.627 18.367 19.000 -0.010 0.000 0.810 87 A HN 0.613 nan 8.150 nan 0.000 0.446 88 N N -1.074 117.629 118.700 0.004 0.000 2.705 88 N HA -0.140 4.600 4.740 -0.000 0.000 0.255 88 N C -0.551 174.969 175.510 0.017 0.000 1.008 88 N CA 0.569 53.625 53.050 0.011 0.000 0.742 88 N CB -1.883 36.613 38.487 0.015 0.000 0.906 88 N HN 0.502 nan 8.380 nan 0.000 0.541 89 L N -0.047 121.187 121.223 0.017 0.000 2.461 89 L HA 0.189 4.529 4.340 -0.000 0.000 0.272 89 L C 0.954 177.839 176.870 0.025 0.000 1.197 89 L CA 0.224 55.078 54.840 0.024 0.000 0.836 89 L CB 0.433 42.506 42.059 0.023 0.000 1.105 89 L HN 0.113 nan 8.230 nan 0.000 0.477 90 K N 2.207 122.624 120.400 0.029 0.000 2.435 90 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 90 K C -2.540 174.079 176.600 0.031 0.000 0.954 90 K CA -2.333 53.971 56.287 0.028 0.000 0.820 90 K CB 1.662 34.177 32.500 0.026 0.000 1.292 90 K HN 0.108 nan 8.250 nan 0.000 0.436 91 P HA -0.019 nan 4.420 nan 0.000 0.263 91 P C 0.726 178.046 177.300 0.033 0.000 1.175 91 P CA 1.256 64.374 63.100 0.030 0.000 0.761 91 P CB 0.351 32.066 31.700 0.026 0.000 0.794 92 G N 1.907 110.730 108.800 0.038 0.000 2.253 92 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.251 92 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.251 92 G C 0.340 175.273 174.900 0.055 0.000 0.998 92 G CA -0.155 44.971 45.100 0.043 0.000 0.621 92 G HN 0.471 nan 8.290 nan 0.000 0.524 93 M N 0.813 120.447 119.600 0.057 0.000 2.250 93 M HA 0.179 4.659 4.480 -0.000 0.000 0.337 93 M C 0.559 176.924 176.300 0.108 0.000 1.161 93 M CA 0.144 55.488 55.300 0.073 0.000 1.088 93 M CB 0.301 32.941 32.600 0.067 0.000 1.639 93 M HN 0.267 nan 8.290 nan 0.000 0.447 94 N N 3.731 122.516 118.700 0.141 0.000 2.439 94 N HA 0.340 5.079 4.740 -0.000 0.000 0.249 94 N C -1.585 174.135 175.510 0.350 0.000 1.003 94 N CA -0.236 52.955 53.050 0.235 0.000 0.942 94 N CB 0.497 39.081 38.487 0.162 0.000 1.115 94 N HN 0.375 nan 8.380 nan 0.000 0.505 95 I N 2.818 123.585 120.570 0.329 0.000 2.493 95 I HA 0.438 4.608 4.170 -0.000 0.000 0.298 95 I C -0.530 175.677 176.117 0.149 0.000 0.998 95 I CA -1.087 60.347 61.300 0.224 0.000 1.137 95 I CB 1.254 39.307 38.000 0.089 0.000 1.310 95 I HN 0.414 nan 8.210 nan 0.000 0.445 96 L N 5.225 126.349 121.223 -0.165 0.000 2.349 96 L HA 0.496 4.836 4.340 -0.000 0.000 0.278 96 L C -0.362 176.379 176.870 -0.216 0.000 0.996 96 L CA -0.112 54.503 54.840 -0.375 0.000 0.825 96 L CB 1.532 42.939 42.059 -1.087 0.000 1.243 96 L HN 0.712 nan 8.230 nan 0.000 0.412 97 E N 4.028 124.145 120.200 -0.139 0.000 2.166 97 E HA 0.524 4.874 4.350 -0.000 0.000 0.275 97 E C -1.638 174.900 176.600 -0.102 0.000 0.941 97 E CA -0.789 55.547 56.400 -0.106 0.000 0.784 97 E CB 1.779 31.429 29.700 -0.083 0.000 1.115 97 E HN 0.537 nan 8.360 nan 0.000 0.399 98 V N 3.995 123.858 119.914 -0.085 0.000 2.328 98 V HA 0.561 4.681 4.120 -0.000 0.000 0.278 98 V C 0.394 176.468 176.094 -0.033 0.000 1.021 98 V CA 0.321 62.584 62.300 -0.062 0.000 0.838 98 V CB 0.867 32.655 31.823 -0.058 0.000 0.999 98 V HN 0.946 nan 8.190 nan 0.000 0.447 99 G N 3.446 112.234 108.800 -0.019 0.000 3.035 99 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.214 99 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.214 99 G C 0.320 175.228 174.900 0.013 0.000 1.063 99 G CA -0.115 44.990 45.100 0.009 0.000 1.109 99 G HN 0.667 nan 8.290 nan 0.000 0.563 100 T N 0.247 114.803 114.554 0.003 0.000 2.665 100 T HA 0.185 4.535 4.350 -0.000 0.000 0.268 100 T C 2.743 177.470 174.700 0.045 0.000 1.035 100 T CA 2.507 64.610 62.100 0.004 0.000 1.151 100 T CB -0.623 68.240 68.868 -0.008 0.000 0.862 100 T HN 2.360 nan 8.240 nan 0.000 0.438 101 G N 1.133 109.976 108.800 0.072 0.000 2.602 101 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.310 101 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.310 101 G C 1.378 176.398 174.900 0.201 0.000 1.183 101 G CA 1.782 46.953 45.100 0.119 0.000 0.979 101 G HN 1.023 nan 8.290 nan 0.000 0.545 102 S N 0.811 116.638 115.700 0.211 0.000 2.527 102 S HA 0.378 4.848 4.470 -0.000 0.000 0.222 102 S C 2.431 177.036 174.600 0.008 0.000 0.985 102 S CA 1.478 59.807 58.200 0.215 0.000 0.921 102 S CB 0.248 63.582 63.200 0.224 0.000 0.772 102 S HN 2.842 nan 8.310 nan 0.000 0.529 103 G N 0.154 108.968 108.800 0.024 0.000 2.199 103 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 103 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 103 G C 0.466 175.343 174.900 -0.039 0.000 0.982 103 G CA 0.358 45.425 45.100 -0.055 0.000 0.632 103 G HN 0.512 nan 8.290 nan 0.000 0.529 104 W N 1.722 122.915 121.300 -0.179 0.000 2.332 104 W HA -0.109 4.551 4.660 -0.000 0.000 0.321 104 W C 2.064 178.475 176.519 -0.180 0.000 1.219 104 W CA 2.281 59.499 57.345 -0.211 0.000 1.277 104 W CB -0.744 28.604 29.460 -0.188 0.000 1.161 104 W HN 0.285 nan 8.180 nan 0.000 0.476 105 N N 0.265 118.807 118.700 -0.264 0.000 2.104 105 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 105 N C 1.808 177.158 175.510 -0.267 0.000 1.024 105 N CA 2.700 55.517 53.050 -0.389 0.000 0.853 105 N CB -0.912 37.450 38.487 -0.209 0.000 1.008 105 N HN 0.161 nan 8.380 nan 0.000 0.424 106 A N 0.103 122.812 122.820 -0.185 0.000 1.933 106 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 106 A C 2.328 179.786 177.584 -0.209 0.000 1.175 106 A CA 1.946 53.882 52.037 -0.169 0.000 0.628 106 A CB -1.137 17.773 19.000 -0.150 0.000 0.814 106 A HN 0.441 nan 8.150 nan 0.000 0.444 107 A N -0.215 122.434 122.820 -0.286 0.000 1.898 107 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 107 A C 2.163 179.610 177.584 -0.228 0.000 1.181 107 A CA 1.422 53.197 52.037 -0.437 0.000 0.620 107 A CB -0.596 17.950 19.000 -0.756 0.000 0.819 107 A HN 0.467 nan 8.150 nan 0.000 0.442 108 L N -0.510 120.601 121.223 -0.188 0.000 2.046 108 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 108 L C 2.512 179.376 176.870 -0.010 0.000 1.077 108 L CA 1.365 56.179 54.840 -0.045 0.000 0.747 108 L CB -0.592 41.307 42.059 -0.267 0.000 0.896 108 L HN 0.379 nan 8.230 nan 0.000 0.432 109 I N -0.134 120.390 120.570 -0.077 0.000 2.163 109 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 109 I C 2.836 178.947 176.117 -0.011 0.000 1.085 109 I CA 1.739 63.014 61.300 -0.041 0.000 1.347 109 I CB -0.409 37.552 38.000 -0.065 0.000 1.044 109 I HN 0.384 nan 8.210 nan 0.000 0.408 110 S N 0.455 116.138 115.700 -0.028 0.000 2.400 110 S HA -0.256 4.214 4.470 -0.000 0.000 0.232 110 S C 1.871 176.503 174.600 0.053 0.000 1.025 110 S CA 1.564 59.759 58.200 -0.009 0.000 0.993 110 S CB -0.404 62.764 63.200 -0.053 0.000 0.808 110 S HN 0.451 nan 8.310 nan 0.000 0.478 111 E N 1.527 121.798 120.200 0.118 0.000 2.268 111 E HA 0.028 4.378 4.350 -0.000 0.000 0.195 111 E C 1.578 178.222 176.600 0.074 0.000 0.995 111 E CA 1.190 57.669 56.400 0.133 0.000 0.836 111 E CB -0.449 29.366 29.700 0.192 0.000 0.763 111 E HN 0.773 nan 8.360 nan 0.000 0.491 112 I N -0.513 120.094 120.570 0.061 0.000 2.628 112 I HA -0.081 4.089 4.170 -0.000 0.000 0.255 112 I C 2.063 178.202 176.117 0.037 0.000 1.119 112 I CA 0.768 62.096 61.300 0.046 0.000 1.448 112 I CB 0.000 38.026 38.000 0.043 0.000 1.133 112 I HN 0.063 nan 8.210 nan 0.000 0.438 113 V N -2.438 117.496 119.914 0.033 0.000 3.306 113 V HA 0.089 4.209 4.120 -0.000 0.000 0.264 113 V C 1.056 177.170 176.094 0.032 0.000 1.149 113 V CA 0.043 62.363 62.300 0.034 0.000 1.143 113 V CB -0.686 31.159 31.823 0.037 0.000 0.767 113 V HN 0.355 nan 8.190 nan 0.000 0.476 114 K N 0.727 121.145 120.400 0.031 0.000 3.016 114 K HA -0.194 4.126 4.320 -0.000 0.000 0.262 114 K C 0.269 176.884 176.600 0.026 0.000 1.043 114 K CA 1.409 57.713 56.287 0.028 0.000 0.761 114 K CB -2.364 30.153 32.500 0.028 0.000 1.230 114 K HN 0.822 nan 8.250 nan 0.000 0.485 115 T N -1.204 113.363 114.554 0.022 0.000 2.648 115 T HA 0.178 4.528 4.350 -0.000 0.000 0.304 115 T C -1.549 173.155 174.700 0.006 0.000 1.312 115 T CA -0.698 61.418 62.100 0.027 0.000 1.023 115 T CB 1.251 70.148 68.868 0.048 0.000 1.612 115 T HN 0.086 nan 8.240 nan 0.000 0.487 116 D N 1.585 122.001 120.400 0.026 0.000 2.493 116 D HA 0.304 4.944 4.640 -0.000 0.000 0.240 116 D C -0.435 175.759 176.300 -0.176 0.000 1.142 116 D CA 0.534 54.515 54.000 -0.031 0.000 0.872 116 D CB 0.940 41.769 40.800 0.047 0.000 1.173 116 D HN 0.223 nan 8.370 nan 0.000 0.467 117 V N 3.622 123.359 119.914 -0.295 0.000 2.540 117 V HA 0.236 4.355 4.120 -0.000 0.000 0.302 117 V C -0.796 175.029 176.094 -0.449 0.000 1.035 117 V CA -0.785 61.355 62.300 -0.266 0.000 0.873 117 V CB 1.332 33.065 31.823 -0.150 0.000 0.992 117 V HN 0.345 nan 8.190 nan 0.000 0.428 118 Y N 2.013 122.368 120.300 0.092 0.000 2.331 118 Y HA 0.658 5.208 4.550 -0.000 0.000 0.338 118 Y C 0.477 176.303 175.900 -0.122 0.000 0.992 118 Y CA -0.492 57.610 58.100 0.002 0.000 1.121 118 Y CB 2.109 40.605 38.460 0.060 0.000 1.184 118 Y HN 0.565 nan 8.280 nan 0.000 0.469 119 T N 5.154 119.670 114.554 -0.062 0.000 2.921 119 T HA 0.619 4.969 4.350 -0.000 0.000 0.297 119 T C -1.402 173.217 174.700 -0.135 0.000 1.013 119 T CA -0.560 61.479 62.100 -0.101 0.000 0.990 119 T CB 0.651 69.465 68.868 -0.091 0.000 1.023 119 T HN 0.649 nan 8.240 nan 0.000 0.447 120 I N 3.404 123.897 120.570 -0.128 0.000 2.530 120 I HA 0.805 4.975 4.170 -0.000 0.000 0.297 120 I C -1.115 174.972 176.117 -0.050 0.000 1.011 120 I CA -0.670 60.560 61.300 -0.115 0.000 1.107 120 I CB 1.719 39.643 38.000 -0.128 0.000 1.285 120 I HN 0.694 nan 8.210 nan 0.000 0.436 121 E N 5.574 125.758 120.200 -0.028 0.000 2.275 121 E HA 0.341 4.691 4.350 -0.000 0.000 0.270 121 E C -0.191 176.417 176.600 0.014 0.000 0.882 121 E CA -0.727 55.674 56.400 0.002 0.000 0.758 121 E CB 1.421 31.128 29.700 0.013 0.000 1.195 121 E HN 0.607 nan 8.360 nan 0.000 0.419 122 R N 4.036 124.550 120.500 0.023 0.000 2.240 122 R HA 0.284 4.624 4.340 -0.000 0.000 0.203 122 R C 0.194 176.511 176.300 0.028 0.000 1.011 122 R CA 0.362 56.480 56.100 0.029 0.000 1.007 122 R CB -0.103 30.218 30.300 0.035 0.000 0.911 122 R HN 0.400 nan 8.270 nan 0.000 0.468 123 I N 2.688 123.274 120.570 0.027 0.000 2.312 123 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 123 I C -1.802 174.331 176.117 0.028 0.000 1.008 123 I CA -2.913 58.402 61.300 0.024 0.000 1.226 123 I CB 1.939 39.949 38.000 0.018 0.000 1.371 123 I HN -0.167 nan 8.210 nan 0.000 0.468 124 P HA -0.249 nan 4.420 nan 0.000 0.216 124 P C 1.450 178.773 177.300 0.037 0.000 1.157 124 P CA 1.280 64.398 63.100 0.030 0.000 0.880 124 P CB 0.227 31.943 31.700 0.026 0.000 0.791 125 E N -0.361 119.857 120.200 0.030 0.000 2.160 125 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 125 E C 1.762 178.403 176.600 0.069 0.000 0.991 125 E CA 0.984 57.405 56.400 0.034 0.000 0.810 125 E CB -0.559 29.141 29.700 0.001 0.000 0.742 125 E HN 0.185 nan 8.360 nan 0.000 0.466 126 L N 0.025 121.287 121.223 0.065 0.000 2.270 126 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 126 L C 2.388 179.341 176.870 0.140 0.000 1.104 126 L CA 0.102 55.018 54.840 0.126 0.000 0.804 126 L CB 0.021 42.129 42.059 0.081 0.000 0.937 126 L HN 0.094 nan 8.230 nan 0.000 0.450 127 V N -0.138 119.824 119.914 0.080 0.000 2.343 127 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 127 V C 2.505 178.632 176.094 0.055 0.000 1.051 127 V CA 1.599 63.929 62.300 0.051 0.000 1.036 127 V CB -0.325 31.517 31.823 0.032 0.000 0.654 127 V HN 0.427 nan 8.190 nan 0.000 0.451 128 E N -0.635 119.611 120.200 0.076 0.000 2.072 128 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 128 E C 2.010 178.671 176.600 0.103 0.000 0.982 128 E CA 1.101 57.544 56.400 0.071 0.000 0.803 128 E CB -0.440 29.303 29.700 0.072 0.000 0.755 128 E HN 0.594 nan 8.360 nan 0.000 0.453 129 F N 1.961 121.904 119.950 -0.011 0.000 2.095 129 F HA -0.206 4.320 4.527 -0.000 0.000 0.298 129 F C 2.268 178.055 175.800 -0.021 0.000 1.104 129 F CA 1.593 59.587 58.000 -0.011 0.000 1.232 129 F CB -0.516 38.483 39.000 -0.003 0.000 0.987 129 F HN -0.013 nan 8.300 nan 0.000 0.475 130 A N 0.299 123.107 122.820 -0.019 0.000 1.877 130 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 130 A C 2.283 179.766 177.584 -0.167 0.000 1.186 130 A CA 1.943 53.895 52.037 -0.142 0.000 0.620 130 A CB -0.774 18.207 19.000 -0.032 0.000 0.822 130 A HN 0.459 nan 8.150 nan 0.000 0.443 131 K N -0.818 119.524 120.400 -0.097 0.000 2.074 131 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 131 K C 2.301 178.829 176.600 -0.120 0.000 1.048 131 K CA 1.421 57.650 56.287 -0.096 0.000 0.926 131 K CB -0.209 32.260 32.500 -0.051 0.000 0.713 131 K HN 0.252 nan 8.250 nan 0.000 0.444 132 R N 0.994 121.419 120.500 -0.125 0.000 2.073 132 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 132 R C 1.875 178.062 176.300 -0.188 0.000 1.134 132 R CA 1.207 57.228 56.100 -0.130 0.000 0.952 132 R CB -1.026 29.210 30.300 -0.106 0.000 0.850 132 R HN 0.312 nan 8.270 nan 0.000 0.433 133 N N 0.994 119.514 118.700 -0.300 0.000 2.120 133 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 133 N C 2.039 177.411 175.510 -0.230 0.000 1.024 133 N CA 1.002 53.865 53.050 -0.311 0.000 0.852 133 N CB -0.317 37.905 38.487 -0.442 0.000 1.003 133 N HN 0.196 nan 8.380 nan 0.000 0.424 134 L N 1.267 122.358 121.223 -0.219 0.000 2.027 134 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 134 L C 2.174 178.950 176.870 -0.158 0.000 1.074 134 L CA 1.167 55.882 54.840 -0.210 0.000 0.745 134 L CB -0.420 41.516 42.059 -0.206 0.000 0.898 134 L HN 0.176 nan 8.230 nan 0.000 0.433 135 E N -0.016 120.106 120.200 -0.129 0.000 2.031 135 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 135 E C 2.273 178.828 176.600 -0.076 0.000 0.994 135 E CA 1.136 57.480 56.400 -0.092 0.000 0.800 135 E CB -0.228 29.427 29.700 -0.076 0.000 0.752 135 E HN 0.294 nan 8.360 nan 0.000 0.447 136 R N 0.602 121.052 120.500 -0.083 0.000 2.127 136 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 136 R C 1.876 178.146 176.300 -0.050 0.000 1.134 136 R CA 1.336 57.398 56.100 -0.064 0.000 0.975 136 R CB -0.124 30.131 30.300 -0.075 0.000 0.865 136 R HN 0.162 nan 8.270 nan 0.000 0.447 137 A N -0.664 122.116 122.820 -0.067 0.000 2.251 137 A HA 0.226 4.546 4.320 -0.000 0.000 0.209 137 A C 1.270 178.869 177.584 0.026 0.000 1.187 137 A CA 0.682 52.706 52.037 -0.022 0.000 0.823 137 A CB 0.029 18.986 19.000 -0.071 0.000 0.846 137 A HN 0.543 nan 8.150 nan 0.000 0.486 138 G N -1.161 107.631 108.800 -0.014 0.000 2.148 138 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.254 138 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.254 138 G C 0.164 175.065 174.900 0.000 0.000 0.981 138 G CA 0.176 45.278 45.100 0.003 0.000 0.670 138 G HN 0.804 nan 8.290 nan 0.000 0.528 139 V N 1.792 121.670 119.914 -0.060 0.000 2.555 139 V HA 0.479 4.599 4.120 -0.000 0.000 0.286 139 V C 1.316 177.343 176.094 -0.112 0.000 1.044 139 V CA 0.756 62.996 62.300 -0.100 0.000 1.026 139 V CB 1.538 33.213 31.823 -0.247 0.000 0.981 139 V HN 0.519 nan 8.190 nan 0.000 0.480 140 K N 4.134 124.474 120.400 -0.100 0.000 2.474 140 K HA 0.061 4.381 4.320 -0.000 0.000 0.204 140 K C 0.642 177.130 176.600 -0.187 0.000 1.220 140 K CA 0.487 56.703 56.287 -0.119 0.000 0.966 140 K CB 0.004 32.466 32.500 -0.063 0.000 1.049 140 K HN 0.625 nan 8.250 nan 0.000 0.554 141 N N 1.491 120.078 118.700 -0.188 0.000 2.314 141 N HA 0.032 4.772 4.740 -0.000 0.000 0.200 141 N C -0.348 174.893 175.510 -0.448 0.000 1.135 141 N CA -0.207 52.699 53.050 -0.240 0.000 0.835 141 N CB 0.266 38.691 38.487 -0.103 0.000 0.989 141 N HN -0.103 nan 8.380 nan 0.000 0.478 142 V N 1.708 121.337 119.914 -0.475 0.000 2.407 142 V HA 0.178 4.298 4.120 -0.000 0.000 0.278 142 V C -0.698 175.034 176.094 -0.604 0.000 1.037 142 V CA -0.641 61.383 62.300 -0.460 0.000 0.900 142 V CB 0.452 32.101 31.823 -0.289 0.000 0.983 142 V HN 0.262 nan 8.190 nan 0.000 0.459 143 H N 2.678 121.613 119.070 -0.224 0.000 2.581 143 H HA 0.506 5.062 4.556 -0.000 0.000 0.308 143 H C -0.410 174.850 175.328 -0.113 0.000 1.040 143 H CA -0.594 55.376 56.048 -0.130 0.000 1.231 143 H CB 1.349 31.071 29.762 -0.066 0.000 1.396 143 H HN 0.432 nan 8.280 nan 0.000 0.467 144 V N 5.650 125.550 119.914 -0.023 0.000 2.406 144 V HA 0.193 4.313 4.120 -0.000 0.000 0.272 144 V C 0.358 176.427 176.094 -0.041 0.000 1.043 144 V CA -0.339 61.932 62.300 -0.049 0.000 0.915 144 V CB 0.157 31.950 31.823 -0.050 0.000 0.988 144 V HN 0.629 nan 8.190 nan 0.000 0.466 145 I N 5.489 125.998 120.570 -0.102 0.000 2.412 145 I HA 0.399 4.568 4.170 -0.000 0.000 0.296 145 I C -0.393 175.690 176.117 -0.057 0.000 0.987 145 I CA -0.713 60.517 61.300 -0.118 0.000 1.180 145 I CB 1.800 39.585 38.000 -0.358 0.000 1.340 145 I HN 0.441 nan 8.210 nan 0.000 0.455 146 L N 6.195 127.415 121.223 -0.006 0.000 2.265 146 L HA 0.887 5.227 4.340 -0.000 0.000 0.288 146 L C 0.098 176.989 176.870 0.034 0.000 1.058 146 L CA 0.638 55.487 54.840 0.016 0.000 0.809 146 L CB 0.294 42.370 42.059 0.029 0.000 1.179 146 L HN 0.782 nan 8.230 nan 0.000 0.429 147 G N 3.257 112.077 108.800 0.033 0.000 2.313 147 G HA2 0.144 4.104 3.960 -0.000 0.000 0.296 147 G HA3 0.144 4.104 3.960 -0.000 0.000 0.296 147 G C -1.889 173.042 174.900 0.051 0.000 1.356 147 G CA -0.705 44.428 45.100 0.055 0.000 0.833 147 G HN 0.546 nan 8.290 nan 0.000 0.552 148 D N 0.233 120.673 120.400 0.067 0.000 2.422 148 D HA 0.440 5.079 4.640 -0.000 0.000 0.227 148 D C 1.560 177.902 176.300 0.071 0.000 1.190 148 D CA 0.428 54.468 54.000 0.067 0.000 0.905 148 D CB 0.648 41.494 40.800 0.077 0.000 1.034 148 D HN 0.661 nan 8.370 nan 0.000 0.507 149 G N 2.131 110.960 108.800 0.048 0.000 2.625 149 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.214 149 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.214 149 G C 1.421 176.336 174.900 0.026 0.000 1.132 149 G CA 0.802 45.921 45.100 0.032 0.000 0.782 149 G HN 0.523 nan 8.290 nan 0.000 0.538 150 S N 0.050 115.781 115.700 0.051 0.000 2.507 150 S HA 0.030 4.500 4.470 -0.000 0.000 0.235 150 S C 1.754 176.366 174.600 0.020 0.000 0.988 150 S CA 0.857 59.093 58.200 0.059 0.000 0.944 150 S CB -0.045 63.232 63.200 0.129 0.000 0.762 150 S HN 0.427 nan 8.310 nan 0.000 0.526 151 K N 1.121 121.544 120.400 0.038 0.000 2.374 151 K HA 0.394 4.714 4.320 -0.000 0.000 0.196 151 K C 1.308 177.895 176.600 -0.022 0.000 1.023 151 K CA 0.216 56.490 56.287 -0.020 0.000 1.103 151 K CB 0.232 32.775 32.500 0.072 0.000 0.848 151 K HN 0.474 nan 8.250 nan 0.000 0.528 152 G N 2.066 110.870 108.800 0.006 0.000 2.512 152 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 152 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 152 G C -0.718 174.291 174.900 0.182 0.000 1.199 152 G CA -0.070 45.057 45.100 0.046 0.000 0.941 152 G HN 0.254 nan 8.290 nan 0.000 0.569 153 F N 1.823 121.792 119.950 0.031 0.000 3.159 153 F HA 0.555 5.081 4.527 -0.000 0.000 0.394 153 F C -1.952 173.908 175.800 0.100 0.000 1.214 153 F CA -1.370 56.662 58.000 0.054 0.000 1.241 153 F CB 1.346 40.371 39.000 0.042 0.000 2.238 153 F HN 0.170 nan 8.300 nan 0.000 0.658 154 P HA -0.149 nan 4.420 nan 0.000 0.217 154 P C -1.415 175.611 177.300 -0.457 0.000 1.151 154 P CA 1.837 64.776 63.100 -0.268 0.000 0.849 154 P CB -0.526 31.056 31.700 -0.197 0.000 0.787 155 P HA -0.173 nan 4.420 nan 0.000 0.217 155 P C 1.014 177.983 177.300 -0.553 0.000 1.151 155 P CA 1.787 64.459 63.100 -0.713 0.000 0.849 155 P CB -0.252 30.849 31.700 -0.998 0.000 0.787 156 K N -1.875 118.180 120.400 -0.575 0.000 2.438 156 K HA 0.364 4.683 4.320 -0.000 0.000 0.205 156 K C 0.476 176.675 176.600 -0.669 0.000 1.033 156 K CA -0.272 55.737 56.287 -0.463 0.000 1.089 156 K CB 0.481 32.626 32.500 -0.592 0.000 0.857 156 K HN 0.031 nan 8.250 nan 0.000 0.522 157 A N 3.293 125.756 122.820 -0.595 0.000 2.366 157 A HA 0.404 4.724 4.320 -0.000 0.000 0.249 157 A C -1.984 175.317 177.584 -0.471 0.000 1.084 157 A CA -0.787 50.815 52.037 -0.725 0.000 0.794 157 A CB -0.265 18.589 19.000 -0.243 0.000 1.034 157 A HN -0.004 nan 8.150 nan 0.000 0.491 158 P HA 0.435 nan 4.420 nan 0.000 0.279 158 P C -1.462 175.533 177.300 -0.509 0.000 1.252 158 P CA -0.001 62.884 63.100 -0.359 0.000 0.811 158 P CB 0.525 32.133 31.700 -0.152 0.000 1.035 159 Y N -0.703 119.602 120.300 0.008 0.000 2.487 159 Y HA 0.197 4.747 4.550 -0.000 0.000 0.337 159 Y C 1.414 177.329 175.900 0.025 0.000 1.076 159 Y CA -0.220 57.900 58.100 0.032 0.000 1.115 159 Y CB 1.163 39.653 38.460 0.049 0.000 1.235 159 Y HN 0.293 nan 8.280 nan 0.000 0.468 160 D N 0.315 120.827 120.400 0.187 0.000 2.149 160 D HA 0.029 4.669 4.640 -0.000 0.000 0.201 160 D C -0.604 175.761 176.300 0.108 0.000 0.972 160 D CA 1.407 55.474 54.000 0.111 0.000 0.835 160 D CB 0.351 41.205 40.800 0.090 0.000 0.966 160 D HN 0.137 nan 8.370 nan 0.000 0.476 161 V N 0.645 120.637 119.914 0.130 0.000 2.932 161 V HA 0.366 4.486 4.120 -0.000 0.000 0.307 161 V C -0.962 175.160 176.094 0.046 0.000 1.147 161 V CA -0.795 61.549 62.300 0.074 0.000 0.951 161 V CB 2.672 34.521 31.823 0.043 0.000 1.031 161 V HN -0.060 nan 8.190 nan 0.000 0.426 162 I N 4.785 125.354 120.570 -0.001 0.000 2.418 162 I HA 0.526 4.696 4.170 -0.000 0.000 0.287 162 I C -0.904 175.174 176.117 -0.065 0.000 1.008 162 I CA -0.382 60.873 61.300 -0.074 0.000 1.104 162 I CB 1.884 39.836 38.000 -0.080 0.000 1.264 162 I HN 0.424 nan 8.210 nan 0.000 0.438 163 I N 7.025 127.547 120.570 -0.080 0.000 2.355 163 I HA 0.334 4.504 4.170 -0.000 0.000 0.288 163 I C -0.477 175.589 176.117 -0.085 0.000 0.999 163 I CA -0.797 60.459 61.300 -0.073 0.000 1.163 163 I CB 1.707 39.671 38.000 -0.060 0.000 1.316 163 I HN 0.173 nan 8.210 nan 0.000 0.454 164 V N 4.775 124.628 119.914 -0.100 0.000 2.394 164 V HA 0.242 4.362 4.120 -0.000 0.000 0.282 164 V C 0.917 176.916 176.094 -0.158 0.000 1.031 164 V CA -0.390 61.843 62.300 -0.111 0.000 0.881 164 V CB 1.423 33.177 31.823 -0.114 0.000 0.982 164 V HN 0.861 nan 8.190 nan 0.000 0.451 165 T N 0.594 115.094 114.554 -0.090 0.000 3.269 165 T HA 0.718 5.068 4.350 -0.000 0.000 0.269 165 T C -0.047 174.690 174.700 0.062 0.000 0.993 165 T CA 0.235 62.321 62.100 -0.023 0.000 0.909 165 T CB 0.198 69.129 68.868 0.103 0.000 1.115 165 T HN 1.000 nan 8.240 nan 0.000 0.543 166 A N -0.106 122.668 122.820 -0.077 0.000 2.574 166 A HA 0.838 5.158 4.320 -0.000 0.000 0.297 166 A C 0.066 177.628 177.584 -0.038 0.000 1.062 166 A CA -0.636 51.432 52.037 0.051 0.000 0.686 166 A CB 0.971 20.022 19.000 0.084 0.000 1.285 166 A HN 0.549 nan 8.150 nan 0.000 0.403 167 G N 0.225 109.079 108.800 0.090 0.000 2.370 167 G HA2 0.663 4.623 3.960 -0.000 0.000 0.272 167 G HA3 0.663 4.623 3.960 -0.000 0.000 0.272 167 G C 0.105 175.167 174.900 0.271 0.000 1.208 167 G CA 0.527 45.709 45.100 0.137 0.000 0.856 167 G HN 1.600 nan 8.290 nan 0.000 0.500 168 A N 3.890 126.786 122.820 0.127 0.000 2.311 168 A HA 0.861 5.181 4.320 -0.000 0.000 0.334 168 A C -1.317 176.166 177.584 -0.167 0.000 1.139 168 A CA -1.576 50.428 52.037 -0.053 0.000 0.830 168 A CB 1.943 20.885 19.000 -0.097 0.000 1.234 168 A HN 0.464 nan 8.150 nan 0.000 0.483 169 P HA 0.056 nan 4.420 nan 0.000 0.231 169 P C -0.283 176.829 177.300 -0.313 0.000 1.168 169 P CA 1.026 63.694 63.100 -0.720 0.000 0.779 169 P CB 0.056 30.885 31.700 -1.453 0.000 0.844 170 K N -1.396 118.861 120.400 -0.240 0.000 2.571 170 K HA 0.429 4.749 4.320 -0.000 0.000 0.289 170 K C -0.912 175.641 176.600 -0.078 0.000 1.028 170 K CA -1.010 55.204 56.287 -0.121 0.000 0.895 170 K CB -0.086 32.346 32.500 -0.113 0.000 1.534 170 K HN -0.259 nan 8.250 nan 0.000 0.421 171 I N 2.163 122.707 120.570 -0.042 0.000 2.436 171 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 171 I C -1.975 174.129 176.117 -0.023 0.000 1.083 171 I CA -1.830 59.451 61.300 -0.032 0.000 1.372 171 I CB 0.666 38.653 38.000 -0.021 0.000 1.408 171 I HN 0.368 nan 8.210 nan 0.000 0.516 172 P HA 0.001 nan 4.420 nan 0.000 0.266 172 P C 0.665 177.888 177.300 -0.129 0.000 1.215 172 P CA 0.033 63.108 63.100 -0.042 0.000 0.763 172 P CB 0.632 32.292 31.700 -0.066 0.000 0.806 173 E N 5.847 125.964 120.200 -0.139 0.000 2.097 173 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 173 E C -0.819 175.649 176.600 -0.219 0.000 1.000 173 E CA 1.679 57.993 56.400 -0.143 0.000 0.804 173 E CB -1.031 28.624 29.700 -0.075 0.000 0.740 173 E HN 0.380 nan 8.360 nan 0.000 0.454 174 P HA -0.152 nan 4.420 nan 0.000 0.218 174 P C 1.160 178.363 177.300 -0.160 0.000 1.148 174 P CA 1.143 64.056 63.100 -0.311 0.000 0.822 174 P CB -0.039 31.379 31.700 -0.471 0.000 0.784 175 L N -1.643 119.491 121.223 -0.148 0.000 2.201 175 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 175 L C 2.124 178.972 176.870 -0.036 0.000 1.105 175 L CA 0.896 55.694 54.840 -0.071 0.000 0.775 175 L CB -0.649 41.367 42.059 -0.072 0.000 0.913 175 L HN -0.017 nan 8.230 nan 0.000 0.440 176 I N -0.033 120.506 120.570 -0.051 0.000 2.333 176 I HA -0.163 4.007 4.170 -0.000 0.000 0.246 176 I C 2.356 178.461 176.117 -0.020 0.000 1.106 176 I CA 1.268 62.552 61.300 -0.026 0.000 1.411 176 I CB -0.828 37.154 38.000 -0.030 0.000 1.082 176 I HN 0.313 nan 8.210 nan 0.000 0.420 177 E N 0.612 120.789 120.200 -0.039 0.000 2.204 177 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 177 E C 1.632 178.222 176.600 -0.016 0.000 0.990 177 E CA 0.855 57.235 56.400 -0.034 0.000 0.821 177 E CB -0.117 29.550 29.700 -0.055 0.000 0.750 177 E HN 0.583 nan 8.360 nan 0.000 0.477 178 Q N 0.169 119.976 119.800 0.012 0.000 2.365 178 Q HA 0.140 4.480 4.340 -0.000 0.000 0.203 178 Q C 0.039 176.105 176.000 0.111 0.000 0.929 178 Q CA -0.068 55.774 55.803 0.065 0.000 0.948 178 Q CB 0.336 29.168 28.738 0.156 0.000 1.043 178 Q HN 0.215 nan 8.270 nan 0.000 0.505 179 L N 1.142 122.407 121.223 0.069 0.000 2.357 179 L HA 0.253 4.592 4.340 -0.000 0.000 0.273 179 L C 0.243 177.130 176.870 0.028 0.000 1.080 179 L CA -0.464 54.420 54.840 0.074 0.000 0.803 179 L CB 0.960 43.050 42.059 0.051 0.000 1.174 179 L HN -0.046 nan 8.230 nan 0.000 0.443 180 K N 2.135 122.551 120.400 0.026 0.000 2.219 180 K HA 0.333 4.653 4.320 -0.000 0.000 0.258 180 K C -0.357 176.247 176.600 0.007 0.000 1.008 180 K CA -0.445 55.842 56.287 0.000 0.000 0.928 180 K CB 0.805 33.305 32.500 0.000 0.000 0.983 180 K HN 0.395 nan 8.250 nan 0.000 0.484 181 I N 1.602 122.171 120.570 -0.001 0.000 2.618 181 I HA -0.094 4.076 4.170 -0.000 0.000 0.284 181 I C 1.340 177.461 176.117 0.007 0.000 1.146 181 I CA 1.070 62.371 61.300 0.002 0.000 1.425 181 I CB 0.253 38.251 38.000 -0.003 0.000 1.383 181 I HN 1.033 nan 8.210 nan 0.000 0.562 182 G N 4.078 112.885 108.800 0.012 0.000 2.217 182 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.246 182 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.246 182 G C 0.526 175.440 174.900 0.023 0.000 0.990 182 G CA -0.162 44.947 45.100 0.016 0.000 0.627 182 G HN 0.977 nan 8.290 nan 0.000 0.522 183 G N -0.089 108.728 108.800 0.027 0.000 2.580 183 G HA2 0.658 4.618 3.960 -0.000 0.000 0.278 183 G HA3 0.658 4.618 3.960 -0.000 0.000 0.278 183 G C -0.051 174.872 174.900 0.037 0.000 1.212 183 G CA 0.275 45.399 45.100 0.040 0.000 0.939 183 G HN 1.160 nan 8.290 nan 0.000 0.513 184 K N -1.394 119.031 120.400 0.041 0.000 2.469 184 K HA 0.657 4.977 4.320 -0.000 0.000 0.254 184 K C -1.822 174.794 176.600 0.026 0.000 0.939 184 K CA -1.020 55.286 56.287 0.033 0.000 0.812 184 K CB 2.216 34.736 32.500 0.033 0.000 1.301 184 K HN 0.411 nan 8.250 nan 0.000 0.433 185 L N 3.427 124.659 121.223 0.016 0.000 2.313 185 L HA 0.543 4.883 4.340 -0.000 0.000 0.283 185 L C -1.512 175.354 176.870 -0.006 0.000 1.013 185 L CA -0.573 54.266 54.840 -0.002 0.000 0.816 185 L CB 1.213 43.267 42.059 -0.008 0.000 1.236 185 L HN 0.757 nan 8.230 nan 0.000 0.419 186 I N 6.993 127.546 120.570 -0.027 0.000 2.355 186 I HA 0.527 4.697 4.170 -0.000 0.000 0.288 186 I C -0.635 175.437 176.117 -0.075 0.000 0.999 186 I CA -0.369 60.908 61.300 -0.039 0.000 1.163 186 I CB 1.558 39.527 38.000 -0.052 0.000 1.316 186 I HN 0.616 nan 8.210 nan 0.000 0.454 187 I N 8.222 128.745 120.570 -0.078 0.000 2.743 187 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 187 I C -2.896 173.141 176.117 -0.132 0.000 1.343 187 I CA -1.989 59.235 61.300 -0.127 0.000 1.038 187 I CB 3.460 41.408 38.000 -0.086 0.000 1.311 187 I HN 0.220 nan 8.210 nan 0.000 0.426 188 P HA 0.318 nan 4.420 nan 0.000 0.287 188 P C -1.310 175.970 177.300 -0.034 0.000 1.294 188 P CA -0.225 62.773 63.100 -0.170 0.000 0.776 188 P CB 1.208 32.643 31.700 -0.442 0.000 0.889 189 V N 3.913 123.853 119.914 0.043 0.000 2.588 189 V HA 0.898 5.018 4.120 -0.000 0.000 0.304 189 V C 0.431 176.610 176.094 0.142 0.000 1.042 189 V CA -0.269 62.073 62.300 0.069 0.000 0.877 189 V CB 1.892 33.732 31.823 0.027 0.000 0.996 189 V HN 0.774 nan 8.190 nan 0.000 0.425 190 G N 1.942 110.862 108.800 0.201 0.000 2.601 190 G HA2 0.429 4.389 3.960 -0.000 0.000 0.291 190 G HA3 0.429 4.389 3.960 -0.000 0.000 0.291 190 G C 0.063 175.149 174.900 0.310 0.000 1.456 190 G CA -0.148 45.117 45.100 0.275 0.000 0.804 190 G HN 0.450 nan 8.290 nan 0.000 0.499 191 S N -0.631 115.187 115.700 0.197 0.000 2.607 191 S HA 0.192 4.662 4.470 -0.000 0.000 0.224 191 S C -0.220 174.364 174.600 -0.026 0.000 0.969 191 S CA 0.618 58.831 58.200 0.022 0.000 0.927 191 S CB -0.354 62.695 63.200 -0.253 0.000 0.772 191 S HN 0.393 nan 8.310 nan 0.000 0.533 192 Y N -0.730 119.861 120.300 0.485 0.000 2.524 192 Y HA 0.423 4.973 4.550 -0.000 0.000 0.344 192 Y C 1.103 177.154 175.900 0.252 0.000 1.012 192 Y CA -1.241 57.071 58.100 0.353 0.000 1.068 192 Y CB 0.595 39.266 38.460 0.351 0.000 1.249 192 Y HN -0.085 nan 8.280 nan 0.000 0.468 193 H N 0.830 119.750 119.070 -0.250 0.000 2.352 193 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 193 H C 1.106 176.323 175.328 -0.185 0.000 1.097 193 H CA 1.883 57.571 56.048 -0.600 0.000 1.311 193 H CB -0.003 29.399 29.762 -0.600 0.000 1.377 193 H HN 0.541 nan 8.280 nan 0.000 0.504 194 L N -1.719 119.538 121.223 0.057 0.000 2.808 194 L HA 0.208 4.548 4.340 -0.000 0.000 0.246 194 L C -0.725 175.810 176.870 -0.559 0.000 1.153 194 L CA -0.250 54.441 54.840 -0.248 0.000 0.956 194 L CB 0.463 42.280 42.059 -0.403 0.000 1.270 194 L HN 0.149 nan 8.230 nan 0.000 0.528 195 W N 0.173 121.598 121.300 0.208 0.000 2.647 195 W HA 0.596 5.256 4.660 -0.000 0.000 0.328 195 W C -0.350 176.341 176.519 0.288 0.000 1.018 195 W CA -0.385 57.075 57.345 0.193 0.000 1.245 195 W CB 1.452 30.945 29.460 0.055 0.000 1.356 195 W HN -0.154 nan 8.180 nan 0.000 0.443 196 Q N 0.801 120.848 119.800 0.412 0.000 2.668 196 Q HA 0.613 4.953 4.340 -0.000 0.000 0.298 196 Q C -1.254 174.917 176.000 0.284 0.000 1.071 196 Q CA -1.268 54.737 55.803 0.338 0.000 0.789 196 Q CB 1.865 30.758 28.738 0.259 0.000 1.497 196 Q HN 0.260 nan 8.270 nan 0.000 0.460 197 E N 0.363 120.692 120.200 0.216 0.000 2.187 197 E HA 0.447 4.797 4.350 -0.000 0.000 0.268 197 E C -1.713 174.974 176.600 0.145 0.000 0.896 197 E CA -0.712 55.796 56.400 0.179 0.000 0.766 197 E CB 1.185 30.974 29.700 0.148 0.000 1.142 197 E HN 0.436 nan 8.360 nan 0.000 0.408 198 L N 5.840 127.160 121.223 0.162 0.000 2.342 198 L HA 0.336 4.675 4.340 -0.000 0.000 0.285 198 L C -1.379 175.589 176.870 0.163 0.000 1.095 198 L CA 0.287 55.207 54.840 0.133 0.000 0.843 198 L CB -0.203 41.954 42.059 0.163 0.000 1.201 198 L HN 0.532 nan 8.230 nan 0.000 0.445 199 L N 4.638 125.922 121.223 0.102 0.000 2.322 199 L HA 0.538 4.877 4.340 -0.000 0.000 0.279 199 L C 0.031 176.973 176.870 0.121 0.000 1.036 199 L CA -0.522 54.388 54.840 0.117 0.000 0.807 199 L CB 1.577 43.672 42.059 0.060 0.000 1.226 199 L HN 0.571 nan 8.230 nan 0.000 0.433 200 E N 2.450 122.753 120.200 0.170 0.000 2.145 200 E HA 0.442 4.792 4.350 -0.000 0.000 0.262 200 E C -1.709 174.940 176.600 0.081 0.000 0.883 200 E CA -0.581 55.902 56.400 0.138 0.000 0.748 200 E CB 1.873 31.730 29.700 0.261 0.000 1.140 200 E HN 0.348 nan 8.360 nan 0.000 0.417 201 V N 4.966 124.908 119.914 0.047 0.000 2.334 201 V HA 0.371 4.491 4.120 -0.000 0.000 0.281 201 V C -0.052 176.058 176.094 0.028 0.000 1.016 201 V CA -0.829 61.489 62.300 0.031 0.000 0.832 201 V CB 1.118 32.951 31.823 0.016 0.000 0.999 201 V HN 0.584 nan 8.190 nan 0.000 0.439 202 R N 4.141 124.657 120.500 0.027 0.000 2.254 202 R HA 0.403 4.743 4.340 -0.000 0.000 0.318 202 R C -0.233 176.077 176.300 0.017 0.000 1.031 202 R CA -0.301 55.814 56.100 0.025 0.000 0.905 202 R CB 0.772 31.087 30.300 0.025 0.000 1.050 202 R HN 0.683 nan 8.270 nan 0.000 0.456 203 K N 3.124 123.534 120.400 0.016 0.000 2.258 203 K HA 0.207 4.527 4.320 -0.000 0.000 0.284 203 K C -0.636 175.969 176.600 0.009 0.000 1.051 203 K CA -0.330 55.964 56.287 0.011 0.000 0.923 203 K CB 0.719 33.226 32.500 0.011 0.000 1.046 203 K HN 0.864 nan 8.250 nan 0.000 0.474 204 T N 0.820 115.377 114.554 0.005 0.000 2.922 204 T HA 0.306 4.656 4.350 -0.000 0.000 0.281 204 T C 0.827 175.527 174.700 0.001 0.000 1.005 204 T CA -0.768 61.334 62.100 0.004 0.000 0.982 204 T CB 1.103 69.974 68.868 0.004 0.000 1.158 204 T HN 0.411 nan 8.240 nan 0.000 0.566 205 K N 0.620 121.020 120.400 0.000 0.000 2.209 205 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 205 K C 0.891 177.490 176.600 -0.003 0.000 1.048 205 K CA 1.589 57.874 56.287 -0.002 0.000 0.940 205 K CB -0.268 32.230 32.500 -0.002 0.000 0.729 205 K HN 0.832 nan 8.250 nan 0.000 0.451 206 D N -2.257 118.142 120.400 -0.002 0.000 2.599 206 D HA 0.292 4.932 4.640 -0.000 0.000 0.249 206 D C 0.643 176.941 176.300 -0.002 0.000 1.313 206 D CA -0.100 53.898 54.000 -0.003 0.000 0.815 206 D CB 0.556 41.355 40.800 -0.002 0.000 1.077 206 D HN 0.104 nan 8.370 nan 0.000 0.492 207 G N 0.229 109.028 108.800 -0.002 0.000 2.564 207 G HA2 0.373 4.333 3.960 -0.000 0.000 0.139 207 G HA3 0.373 4.333 3.960 -0.000 0.000 0.139 207 G C -1.577 173.323 174.900 0.000 0.000 1.147 207 G CA -0.291 44.808 45.100 -0.002 0.000 1.031 207 G HN 0.524 nan 8.290 nan 0.000 0.482 208 I N -2.591 117.980 120.570 0.001 0.000 3.102 208 I HA 0.842 5.012 4.170 -0.000 0.000 0.310 208 I C -1.555 174.565 176.117 0.005 0.000 1.246 208 I CA -1.279 60.023 61.300 0.004 0.000 0.979 208 I CB 2.486 40.488 38.000 0.003 0.000 1.267 208 I HN 0.407 nan 8.210 nan 0.000 0.451 209 K N 3.742 124.148 120.400 0.009 0.000 2.426 209 K HA 0.669 4.988 4.320 -0.000 0.000 0.254 209 K C -1.412 175.195 176.600 0.013 0.000 0.936 209 K CA -0.491 55.801 56.287 0.009 0.000 0.801 209 K CB 2.721 35.227 32.500 0.010 0.000 1.139 209 K HN 0.503 nan 8.250 nan 0.000 0.424 210 I N 3.060 123.635 120.570 0.009 0.000 2.362 210 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 210 I C -0.446 175.671 176.117 0.000 0.000 0.994 210 I CA -0.756 60.551 61.300 0.012 0.000 1.158 210 I CB 1.397 39.404 38.000 0.011 0.000 1.315 210 I HN 0.321 nan 8.210 nan 0.000 0.451 211 K N 4.619 125.020 120.400 0.002 0.000 2.358 211 K HA 0.308 4.628 4.320 -0.000 0.000 0.260 211 K C -0.602 175.950 176.600 -0.080 0.000 0.956 211 K CA -0.806 55.441 56.287 -0.067 0.000 0.834 211 K CB 1.485 33.930 32.500 -0.091 0.000 1.102 211 K HN 0.370 nan 8.250 nan 0.000 0.431 212 N N 2.546 121.183 118.700 -0.105 0.000 2.420 212 N HA 0.062 4.802 4.740 -0.000 0.000 0.249 212 N C 0.043 175.481 175.510 -0.120 0.000 1.033 212 N CA -0.034 52.990 53.050 -0.042 0.000 0.944 212 N CB 0.529 39.015 38.487 -0.003 0.000 1.113 212 N HN 0.595 nan 8.380 nan 0.000 0.502 213 H N 2.376 121.478 119.070 0.052 0.000 2.539 213 H HA 0.199 4.755 4.556 -0.000 0.000 0.267 213 H C 0.998 176.369 175.328 0.072 0.000 0.982 213 H CA 0.698 56.781 56.048 0.058 0.000 1.146 213 H CB 0.469 30.268 29.762 0.061 0.000 1.382 213 H HN 0.784 nan 8.280 nan 0.000 0.577 214 G N -0.408 108.485 108.800 0.155 0.000 2.525 214 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.685 214 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.685 214 G C 0.072 175.075 174.900 0.171 0.000 1.290 214 G CA -0.628 44.557 45.100 0.141 0.000 0.915 214 G HN 0.450 nan 8.290 nan 0.000 0.548 215 G N -0.998 107.903 108.800 0.168 0.000 2.441 215 G HA2 0.732 4.691 3.960 -0.000 0.000 0.243 215 G HA3 0.732 4.691 3.960 -0.000 0.000 0.243 215 G C 0.462 175.506 174.900 0.240 0.000 1.281 215 G CA 0.987 46.215 45.100 0.213 0.000 0.854 215 G HN 2.133 nan 8.290 nan 0.000 0.560 216 V N -1.062 119.022 119.914 0.285 0.000 3.181 216 V HA 0.943 5.063 4.120 -0.000 0.000 0.308 216 V C -0.298 175.941 176.094 0.243 0.000 1.214 216 V CA -1.036 61.437 62.300 0.287 0.000 1.053 216 V CB 1.638 33.719 31.823 0.430 0.000 1.069 216 V HN 1.590 nan 8.190 nan 0.000 0.441 217 A N 1.435 124.287 122.820 0.053 0.000 2.375 217 A HA 0.910 5.230 4.320 -0.000 0.000 0.291 217 A C -1.411 176.018 177.584 -0.257 0.000 1.160 217 A CA -0.231 51.668 52.037 -0.230 0.000 0.747 217 A CB 0.527 19.162 19.000 -0.608 0.000 1.170 217 A HN 0.812 nan 8.150 nan 0.000 0.458 218 F N 1.163 121.014 119.950 -0.165 0.000 2.593 218 F HA 0.574 5.101 4.527 -0.000 0.000 0.320 218 F C 0.629 176.365 175.800 -0.106 0.000 1.060 218 F CA -0.711 57.230 58.000 -0.098 0.000 0.940 218 F CB 2.150 41.138 39.000 -0.019 0.000 1.268 218 F HN 0.558 nan 8.300 nan 0.000 0.475 219 V N 0.907 120.889 119.914 0.114 0.000 3.096 219 V HA 0.383 4.502 4.120 -0.000 0.000 0.306 219 V C -2.414 173.735 176.094 0.092 0.000 1.088 219 V CA -1.541 60.783 62.300 0.040 0.000 1.129 219 V CB 0.101 31.939 31.823 0.025 0.000 1.014 219 V HN 0.549 nan 8.190 nan 0.000 0.486 220 P HA 0.219 nan 4.420 nan 0.000 0.275 220 P C -0.700 176.689 177.300 0.149 0.000 1.228 220 P CA -0.427 62.710 63.100 0.061 0.000 0.786 220 P CB 1.199 32.763 31.700 -0.227 0.000 0.927 221 L N 4.297 125.675 121.223 0.260 0.000 2.278 221 L HA 0.332 4.672 4.340 -0.000 0.000 0.287 221 L C -0.326 176.662 176.870 0.196 0.000 1.072 221 L CA -0.146 54.796 54.840 0.169 0.000 0.819 221 L CB -0.463 41.662 42.059 0.111 0.000 1.176 221 L HN 0.216 nan 8.230 nan 0.000 0.435 222 I N 5.946 126.592 120.570 0.126 0.000 2.321 222 I HA 0.772 4.942 4.170 -0.000 0.000 0.291 222 I C 0.646 176.810 176.117 0.078 0.000 0.998 222 I CA -0.157 61.212 61.300 0.114 0.000 1.227 222 I CB 1.076 39.126 38.000 0.083 0.000 1.368 222 I HN 0.804 nan 8.210 nan 0.000 0.466 223 G N 4.040 112.879 108.800 0.066 0.000 2.315 223 G HA2 0.036 3.996 3.960 -0.000 0.000 0.294 223 G HA3 0.036 3.996 3.960 -0.000 0.000 0.294 223 G C 0.003 174.914 174.900 0.019 0.000 1.300 223 G CA -0.522 44.609 45.100 0.052 0.000 0.843 223 G HN 0.563 nan 8.290 nan 0.000 0.527 224 E N -1.294 118.922 120.200 0.027 0.000 2.130 224 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 224 E C 0.661 177.111 176.600 -0.249 0.000 0.998 224 E CA 1.572 57.926 56.400 -0.078 0.000 0.806 224 E CB -0.085 29.616 29.700 0.001 0.000 0.738 224 E HN 0.448 nan 8.360 nan 0.000 0.459 225 Y N -1.097 119.174 120.300 -0.049 0.000 2.696 225 Y HA 0.366 4.916 4.550 -0.000 0.000 0.260 225 Y C 0.647 176.471 175.900 -0.128 0.000 1.165 225 Y CA -0.129 57.922 58.100 -0.082 0.000 1.189 225 Y CB 1.361 39.784 38.460 -0.062 0.000 1.180 225 Y HN 0.048 nan 8.280 nan 0.000 0.538 226 G N -1.399 107.378 108.800 -0.038 0.000 3.252 226 G HA2 0.298 4.257 3.960 -0.000 0.000 0.181 226 G HA3 0.298 4.257 3.960 -0.000 0.000 0.181 226 G C -1.463 173.299 174.900 -0.230 0.000 1.187 226 G CA -0.833 44.190 45.100 -0.129 0.000 0.886 226 G HN 0.123 nan 8.290 nan 0.000 0.615 227 W N 1.545 122.800 121.300 -0.076 0.000 2.218 227 W HA 0.499 5.159 4.660 -0.000 0.000 0.326 227 W C 0.707 177.175 176.519 -0.084 0.000 1.276 227 W CA -0.454 56.816 57.345 -0.125 0.000 1.210 227 W CB 0.974 30.278 29.460 -0.260 0.000 1.143 227 W HN 0.047 nan 8.180 nan 0.000 0.563 228 K N 0.000 120.500 120.400 0.166 0.000 2.780 228 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 228 K CA 0.000 56.343 56.287 0.093 0.000 0.838 228 K CB 0.000 32.530 32.500 0.050 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543