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 1k21_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDACEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGCRDGKY GFYTHVFRLK KWIQKVIDQ 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.331 61.300 0.052 0.000 1.566 16 I CB 0.000 38.014 38.000 0.023 0.000 1.214 17 V N 5.762 125.711 119.914 0.059 0.000 2.481 17 V HA 0.450 4.536 4.120 -0.058 0.000 0.286 17 V C 0.801 176.928 176.094 0.055 0.000 1.042 17 V CA -0.317 62.014 62.300 0.053 0.000 0.928 17 V CB 1.351 33.206 31.823 0.052 0.000 0.986 17 V HN 0.849 nan 8.190 nan 0.000 0.462 18 E N 1.733 121.959 120.200 0.044 0.000 2.513 18 E HA -0.182 4.133 4.350 -0.058 0.000 0.257 18 E C 0.531 177.159 176.600 0.047 0.000 1.098 18 E CA 0.992 57.417 56.400 0.042 0.000 0.752 18 E CB -1.139 28.590 29.700 0.047 0.000 1.324 18 E HN 1.003 nan 8.360 nan 0.000 0.403 19 G N -0.872 107.951 108.800 0.038 0.000 2.782 19 G HA2 0.686 4.612 3.960 -0.058 0.000 0.201 19 G HA3 0.686 4.612 3.960 -0.058 0.000 0.201 19 G C -0.267 174.644 174.900 0.018 0.000 1.374 19 G CA 0.195 45.314 45.100 0.032 0.000 1.039 19 G HN 0.117 nan 8.290 nan 0.000 0.576 20 S N -0.945 114.759 115.700 0.005 0.000 2.607 20 S HA 0.446 4.881 4.470 -0.058 0.000 0.273 20 S C -1.740 172.854 174.600 -0.010 0.000 1.148 20 S CA -0.644 57.558 58.200 0.003 0.000 0.833 20 S CB 1.884 65.088 63.200 0.008 0.000 1.130 20 S HN 0.478 nan 8.310 nan 0.000 0.470 21 D N 2.020 122.421 120.400 0.002 0.000 2.455 21 D HA 0.462 5.068 4.640 -0.058 0.000 0.241 21 D C 0.259 176.572 176.300 0.022 0.000 1.138 21 D CA 0.300 54.305 54.000 0.009 0.000 0.877 21 D CB 0.598 41.423 40.800 0.042 0.000 1.187 21 D HN 0.648 nan 8.370 nan 0.000 0.451 22 A N 2.764 125.601 122.820 0.028 0.000 2.332 22 A HA 0.244 4.530 4.320 -0.058 0.000 0.258 22 A C 0.477 178.116 177.584 0.091 0.000 1.087 22 A CA -0.377 51.674 52.037 0.023 0.000 0.802 22 A CB 0.348 19.332 19.000 -0.026 0.000 1.042 22 A HN 0.558 nan 8.150 nan 0.000 0.489 23 E N 0.383 120.574 120.200 -0.015 0.000 2.314 23 E HA 0.288 4.604 4.350 -0.058 0.000 0.262 23 E C -0.345 176.172 176.600 -0.137 0.000 1.093 23 E CA -0.739 55.624 56.400 -0.060 0.000 0.908 23 E CB 0.662 30.321 29.700 -0.069 0.000 1.091 23 E HN 0.463 nan 8.360 nan 0.000 0.425 24 I N 1.861 122.304 120.570 -0.212 0.000 2.683 24 I HA -0.024 4.112 4.170 -0.058 0.000 0.286 24 I C 1.493 177.529 176.117 -0.134 0.000 1.175 24 I CA 1.022 62.183 61.300 -0.233 0.000 1.429 24 I CB -0.493 37.407 38.000 -0.166 0.000 1.371 24 I HN 0.922 nan 8.210 nan 0.000 0.569 25 G N 5.494 114.237 108.800 -0.096 0.000 2.155 25 G HA2 -0.364 3.562 3.960 -0.058 0.000 0.257 25 G HA3 -0.364 3.562 3.960 -0.058 0.000 0.257 25 G C 1.009 175.729 174.900 -0.299 0.000 0.983 25 G CA 0.697 45.691 45.100 -0.178 0.000 0.676 25 G HN 0.649 nan 8.290 nan 0.000 0.528 26 M N -0.060 119.372 119.600 -0.279 0.000 2.229 26 M HA 0.211 4.657 4.480 -0.058 0.000 0.264 26 M C 1.422 177.365 176.300 -0.595 0.000 1.063 26 M CA 2.003 57.092 55.300 -0.351 0.000 1.114 26 M CB 0.253 32.710 32.600 -0.238 0.000 1.387 26 M HN 0.339 nan 8.290 nan 0.000 0.420 27 S N 0.521 115.839 115.700 -0.636 0.000 2.235 27 S HA 0.332 4.768 4.470 -0.058 0.000 0.152 27 S C -1.915 172.074 174.600 -1.017 0.000 1.649 27 S CA -1.319 56.282 58.200 -0.998 0.000 1.277 27 S CB 0.555 63.422 63.200 -0.555 0.000 1.299 27 S HN 0.245 nan 8.310 nan 0.000 0.388 28 P HA -0.027 nan 4.420 nan 0.000 0.226 28 P C 0.627 177.731 177.300 -0.327 0.000 1.146 28 P CA 0.675 63.439 63.100 -0.561 0.000 0.773 28 P CB -0.291 31.150 31.700 -0.432 0.000 0.772 29 W N -1.106 120.180 121.300 -0.022 0.000 3.278 29 W HA 0.452 5.082 4.660 -0.049 0.000 0.308 29 W C 0.621 177.167 176.519 0.044 0.000 1.253 29 W CA -0.747 56.599 57.345 0.000 0.000 1.759 29 W CB -1.430 28.019 29.460 -0.018 0.000 1.093 29 W HN -0.164 nan 8.180 nan 0.000 0.648 30 Q N 2.002 121.822 119.800 0.033 0.000 2.330 30 Q HA 0.313 4.618 4.340 -0.058 0.000 0.279 30 Q C -0.730 175.418 176.000 0.245 0.000 1.024 30 Q CA 0.359 56.239 55.803 0.128 0.000 0.900 30 Q CB 0.934 29.648 28.738 -0.040 0.000 1.221 30 Q HN 0.111 nan 8.270 nan 0.000 0.396 31 V N 5.220 125.317 119.914 0.306 0.000 2.789 31 V HA 0.445 4.530 4.120 -0.058 0.000 0.311 31 V C -0.587 175.739 176.094 0.386 0.000 1.073 31 V CA -0.857 61.625 62.300 0.303 0.000 0.921 31 V CB 1.979 33.942 31.823 0.233 0.000 1.009 31 V HN 0.918 nan 8.190 nan 0.000 0.426 32 M N 5.101 124.865 119.600 0.273 0.000 2.227 32 M HA 0.574 5.019 4.480 -0.058 0.000 0.335 32 M C -1.587 174.804 176.300 0.152 0.000 1.053 32 M CA -0.570 54.843 55.300 0.188 0.000 0.973 32 M CB 1.153 33.624 32.600 -0.215 0.000 1.623 32 M HN 0.543 nan 8.290 nan 0.000 0.434 33 L N 5.554 126.885 121.223 0.180 0.000 2.281 33 L HA 0.401 4.707 4.340 -0.058 0.000 0.285 33 L C -1.114 175.879 176.870 0.205 0.000 1.074 33 L CA -0.247 54.690 54.840 0.161 0.000 0.817 33 L CB 0.616 42.748 42.059 0.122 0.000 1.168 33 L HN 0.644 nan 8.230 nan 0.000 0.434 34 F N 4.114 124.062 119.950 -0.003 0.000 2.482 34 F HA 0.488 4.991 4.527 -0.040 0.000 0.331 34 F C 0.471 176.263 175.800 -0.014 0.000 1.115 34 F CA -0.612 57.375 58.000 -0.022 0.000 0.955 34 F CB 1.411 40.387 39.000 -0.040 0.000 1.136 34 F HN 0.403 nan 8.300 nan 0.000 0.452 35 R N 2.273 122.512 120.500 -0.434 0.000 2.584 35 R HA 0.313 4.619 4.340 -0.058 0.000 0.253 35 R C 1.249 177.329 176.300 -0.366 0.000 1.251 35 R CA 0.624 56.535 56.100 -0.315 0.000 1.129 35 R CB 0.769 30.892 30.300 -0.295 0.000 1.239 35 R HN 0.983 nan 8.270 nan 0.000 0.595 36 S N -0.175 115.476 115.700 -0.080 0.000 1.978 36 S HA -0.252 4.183 4.470 -0.058 0.000 0.533 36 S C -1.592 172.949 174.600 -0.098 0.000 0.920 36 S CA 1.454 59.612 58.200 -0.071 0.000 3.354 36 S CB -2.739 60.426 63.200 -0.059 0.000 2.336 36 S HN 0.701 nan 8.310 nan 0.000 0.579 37 P HA 0.358 nan 4.420 nan 0.000 0.268 37 P C -0.723 176.445 177.300 -0.220 0.000 1.485 37 P CA -0.036 62.990 63.100 -0.123 0.000 1.102 37 P CB 0.009 31.648 31.700 -0.101 0.000 1.501 38 Q N 3.417 123.084 119.800 -0.222 0.000 2.292 38 Q HA -0.017 4.288 4.340 -0.058 0.000 0.290 38 Q C 0.505 176.215 176.000 -0.483 0.000 1.161 38 Q CA 0.931 56.476 55.803 -0.431 0.000 0.974 38 Q CB -0.023 28.690 28.738 -0.042 0.000 1.136 38 Q HN 0.555 nan 8.270 nan 0.000 0.398 39 E N 1.442 121.130 120.200 -0.852 0.000 2.437 39 E HA 0.362 4.677 4.350 -0.058 0.000 0.280 39 E C -1.514 174.854 176.600 -0.387 0.000 1.044 39 E CA -1.088 55.063 56.400 -0.416 0.000 0.826 39 E CB 0.607 30.183 29.700 -0.207 0.000 1.358 39 E HN 0.258 nan 8.360 nan 0.000 0.459 40 L N 1.887 123.085 121.223 -0.042 0.000 2.410 40 L HA 0.227 4.532 4.340 -0.058 0.000 0.273 40 L C -0.309 176.577 176.870 0.026 0.000 1.144 40 L CA 0.222 55.106 54.840 0.074 0.000 0.863 40 L CB 0.386 42.509 42.059 0.108 0.000 1.140 40 L HN 0.808 nan 8.230 nan 0.000 0.463 41 L N 3.740 124.992 121.223 0.049 0.000 2.388 41 L HA 0.266 4.572 4.340 -0.058 0.000 0.209 41 L C 0.325 177.243 176.870 0.080 0.000 1.061 41 L CA 0.146 55.008 54.840 0.037 0.000 0.834 41 L CB 0.308 42.375 42.059 0.013 0.000 1.029 41 L HN 0.669 nan 8.230 nan 0.000 0.473 42 c N -2.127 116.546 118.600 0.121 0.000 3.167 42 c HA 0.516 5.051 4.570 -0.058 0.000 0.348 42 c C 0.108 174.322 174.090 0.208 0.000 1.394 42 c CA -1.018 55.396 56.329 0.141 0.000 1.204 42 c CB 0.774 43.329 42.510 0.076 0.000 1.467 42 c HN 0.403 nan 8.230 nan 0.000 0.446 43 G N -0.039 108.889 108.800 0.213 0.000 2.521 43 G HA2 0.936 4.862 3.960 -0.058 0.000 0.323 43 G HA3 0.936 4.862 3.960 -0.058 0.000 0.323 43 G C -0.652 174.373 174.900 0.208 0.000 1.211 43 G CA 0.419 45.678 45.100 0.265 0.000 0.979 43 G HN 1.788 nan 8.290 nan 0.000 0.490 44 A N -0.787 122.170 122.820 0.229 0.000 2.511 44 A HA 0.858 5.143 4.320 -0.058 0.000 0.293 44 A C -0.449 177.274 177.584 0.231 0.000 1.098 44 A CA 0.158 52.319 52.037 0.206 0.000 0.643 44 A CB 0.990 20.105 19.000 0.192 0.000 1.302 44 A HN 2.141 nan 8.150 nan 0.000 0.446 45 S N -0.749 115.088 115.700 0.228 0.000 2.564 45 S HA 0.688 5.123 4.470 -0.058 0.000 0.274 45 S C -1.323 173.420 174.600 0.238 0.000 1.124 45 S CA -0.561 57.791 58.200 0.254 0.000 0.869 45 S CB 1.448 64.786 63.200 0.229 0.000 1.105 45 S HN 1.876 nan 8.310 nan 0.000 0.472 46 L N 3.134 124.513 121.223 0.261 0.000 2.260 46 L HA 0.562 4.867 4.340 -0.058 0.000 0.289 46 L C 0.479 177.457 176.870 0.179 0.000 1.057 46 L CA -0.454 54.522 54.840 0.227 0.000 0.811 46 L CB 0.486 42.676 42.059 0.219 0.000 1.184 46 L HN 0.855 nan 8.230 nan 0.000 0.429 47 I N 1.395 122.075 120.570 0.182 0.000 4.018 47 I HA 0.417 4.553 4.170 -0.058 0.000 0.337 47 I C 0.307 176.509 176.117 0.142 0.000 1.327 47 I CA 0.250 61.625 61.300 0.125 0.000 1.100 47 I CB -0.054 38.016 38.000 0.116 0.000 1.025 47 I HN 0.608 nan 8.210 nan 0.000 0.396 48 S N 0.427 116.264 115.700 0.229 0.000 2.656 48 S HA 0.137 4.572 4.470 -0.058 0.000 0.265 48 S C -0.154 174.681 174.600 0.391 0.000 1.132 48 S CA -0.038 58.342 58.200 0.299 0.000 0.819 48 S CB 0.792 64.174 63.200 0.304 0.000 1.119 48 S HN 0.261 nan 8.310 nan 0.000 0.476 49 D N 0.131 120.764 120.400 0.389 0.000 2.350 49 D HA 0.012 4.617 4.640 -0.058 0.000 0.216 49 D C 1.125 177.491 176.300 0.109 0.000 0.968 49 D CA 0.662 54.791 54.000 0.216 0.000 0.894 49 D CB -0.191 40.509 40.800 -0.167 0.000 0.909 49 D HN 0.552 nan 8.370 nan 0.000 0.520 50 R N -1.954 118.614 120.500 0.112 0.000 2.541 50 R HA 0.196 4.501 4.340 -0.058 0.000 0.332 50 R C -0.627 175.515 176.300 -0.265 0.000 0.951 50 R CA -0.359 55.687 56.100 -0.091 0.000 1.136 50 R CB 0.600 30.787 30.300 -0.188 0.000 1.449 50 R HN 0.065 nan 8.270 nan 0.000 0.531 51 W N 0.647 121.998 121.300 0.085 0.000 2.702 51 W HA 0.497 5.122 4.660 -0.057 0.000 0.331 51 W C -0.539 176.041 176.519 0.102 0.000 1.049 51 W CA -0.651 56.740 57.345 0.077 0.000 1.230 51 W CB 1.733 31.215 29.460 0.037 0.000 1.408 51 W HN -0.366 nan 8.180 nan 0.000 0.492 52 V N 4.629 124.749 119.914 0.342 0.000 2.604 52 V HA 0.458 4.543 4.120 -0.058 0.000 0.305 52 V C -0.880 175.387 176.094 0.288 0.000 1.043 52 V CA -1.081 61.380 62.300 0.268 0.000 0.888 52 V CB 1.576 33.518 31.823 0.200 0.000 0.995 52 V HN 0.366 nan 8.190 nan 0.000 0.429 53 L N 4.124 125.496 121.223 0.248 0.000 2.325 53 L HA 0.922 5.227 4.340 -0.058 0.000 0.278 53 L C -0.085 176.908 176.870 0.205 0.000 1.023 53 L CA 0.889 55.872 54.840 0.238 0.000 0.811 53 L CB 1.938 44.124 42.059 0.213 0.000 1.249 53 L HN 0.872 nan 8.230 nan 0.000 0.431 54 T N 2.614 117.280 114.554 0.187 0.000 2.665 54 T HA 0.769 5.085 4.350 -0.058 0.000 0.303 54 T C -1.437 173.308 174.700 0.074 0.000 1.334 54 T CA -0.041 62.135 62.100 0.128 0.000 1.011 54 T CB 0.973 69.902 68.868 0.102 0.000 1.573 54 T HN 0.910 nan 8.240 nan 0.000 0.492 55 A N 0.676 123.483 122.820 -0.022 0.000 2.354 55 A HA 0.715 5.000 4.320 -0.058 0.000 0.269 55 A C 1.535 178.985 177.584 -0.223 0.000 1.109 55 A CA 0.327 52.296 52.037 -0.113 0.000 0.800 55 A CB 0.214 19.073 19.000 -0.235 0.000 1.045 55 A HN 1.244 nan 8.150 nan 0.000 0.489 56 A N 1.288 123.930 122.820 -0.297 0.000 1.933 56 A HA -0.172 4.113 4.320 -0.058 0.000 0.218 56 A C 1.777 179.112 177.584 -0.414 0.000 1.175 56 A CA 1.801 53.523 52.037 -0.526 0.000 0.628 56 A CB -1.009 17.235 19.000 -1.260 0.000 0.814 56 A HN 1.098 nan 8.150 nan 0.000 0.444 57 H N -1.883 117.061 119.070 -0.211 0.000 2.561 57 H HA -0.040 4.481 4.556 -0.058 0.000 0.278 57 H C 1.660 177.015 175.328 0.044 0.000 1.014 57 H CA 1.237 57.320 56.048 0.059 0.000 1.211 57 H CB -0.727 29.147 29.762 0.187 0.000 1.365 57 H HN 0.425 nan 8.280 nan 0.000 0.594 58 c N 1.063 119.451 118.600 -0.352 0.000 2.468 58 c HA 0.227 4.763 4.570 -0.058 0.000 0.277 58 c C 1.436 175.494 174.090 -0.054 0.000 1.400 58 c CA -0.137 56.080 56.329 -0.186 0.000 1.770 58 c CB -0.670 41.731 42.510 -0.181 0.000 1.905 58 c HN 0.348 nan 8.230 nan 0.000 0.519 59 L N 0.005 121.198 121.223 -0.050 0.000 2.304 59 L HA 0.463 4.769 4.340 -0.058 0.000 0.268 59 L C 0.616 177.484 176.870 -0.004 0.000 1.010 59 L CA -0.215 54.616 54.840 -0.015 0.000 0.813 59 L CB 1.248 43.304 42.059 -0.005 0.000 1.315 59 L HN 0.078 nan 8.230 nan 0.000 0.445 60 T N -3.704 110.838 114.554 -0.020 0.000 2.912 60 T HA 0.256 4.571 4.350 -0.058 0.000 0.280 60 T C 0.736 175.424 174.700 -0.020 0.000 0.989 60 T CA -0.657 61.429 62.100 -0.022 0.000 0.995 60 T CB 1.452 70.305 68.868 -0.024 0.000 1.077 60 T HN 0.511 nan 8.240 nan 0.000 0.531 61 E N 0.609 120.793 120.200 -0.026 0.000 2.114 61 E HA -0.160 4.155 4.350 -0.058 0.000 0.199 61 E C 1.885 178.477 176.600 -0.013 0.000 1.008 61 E CA 1.420 57.807 56.400 -0.022 0.000 0.810 61 E CB -0.316 29.363 29.700 -0.035 0.000 0.739 61 E HN 0.564 nan 8.360 nan 0.000 0.456 62 N N 0.573 119.263 118.700 -0.016 0.000 2.494 62 N HA -0.081 4.625 4.740 -0.058 0.000 0.182 62 N C 0.370 175.873 175.510 -0.012 0.000 1.076 62 N CA 0.531 53.574 53.050 -0.013 0.000 0.908 62 N CB 0.138 38.616 38.487 -0.015 0.000 0.967 62 N HN 0.205 nan 8.380 nan 0.000 0.449 63 D N 0.783 121.174 120.400 -0.015 0.000 2.317 63 D HA 0.023 4.628 4.640 -0.058 0.000 0.211 63 D C 1.045 177.333 176.300 -0.020 0.000 0.966 63 D CA 0.457 54.444 54.000 -0.022 0.000 0.876 63 D CB 0.580 41.364 40.800 -0.027 0.000 0.927 63 D HN 0.371 nan 8.370 nan 0.000 0.519 64 L N -2.967 118.256 121.223 0.001 0.000 2.389 64 L HA 0.626 4.931 4.340 -0.058 0.000 0.249 64 L C -1.348 175.557 176.870 0.057 0.000 1.083 64 L CA -1.130 53.724 54.840 0.023 0.000 0.876 64 L CB 1.786 43.861 42.059 0.026 0.000 1.489 64 L HN -0.341 nan 8.230 nan 0.000 0.412 65 L N 0.993 122.282 121.223 0.109 0.000 2.376 65 L HA 0.801 5.106 4.340 -0.058 0.000 0.258 65 L C -0.847 176.101 176.870 0.129 0.000 1.013 65 L CA -1.206 53.703 54.840 0.115 0.000 0.822 65 L CB 2.376 44.521 42.059 0.144 0.000 1.388 65 L HN 0.595 nan 8.230 nan 0.000 0.413 66 V N -0.805 119.164 119.914 0.092 0.000 2.459 66 V HA 0.633 4.718 4.120 -0.058 0.000 0.295 66 V C -0.552 175.578 176.094 0.060 0.000 1.029 66 V CA -0.716 61.641 62.300 0.094 0.000 0.874 66 V CB 1.482 33.362 31.823 0.096 0.000 0.985 66 V HN 0.723 nan 8.190 nan 0.000 0.438 67 R N 4.983 125.502 120.500 0.032 0.000 2.310 67 R HA 0.729 5.035 4.340 -0.058 0.000 0.324 67 R C -0.965 175.354 176.300 0.032 0.000 0.955 67 R CA -0.451 55.635 56.100 -0.024 0.000 0.830 67 R CB 1.785 31.984 30.300 -0.168 0.000 1.154 67 R HN 0.768 nan 8.270 nan 0.000 0.458 68 I N 0.674 121.280 120.570 0.060 0.000 2.525 68 I HA 0.409 4.544 4.170 -0.058 0.000 0.301 68 I C 1.091 177.263 176.117 0.092 0.000 0.992 68 I CA -0.456 60.909 61.300 0.108 0.000 1.162 68 I CB 1.986 40.064 38.000 0.130 0.000 1.332 68 I HN 0.876 nan 8.210 nan 0.000 0.458 69 G N 3.233 112.107 108.800 0.123 0.000 2.136 69 G HA2 -0.221 3.705 3.960 -0.058 0.000 0.242 69 G HA3 -0.221 3.705 3.960 -0.058 0.000 0.242 69 G C 0.102 175.053 174.900 0.085 0.000 0.989 69 G CA -0.323 44.846 45.100 0.115 0.000 0.682 69 G HN 0.599 nan 8.290 nan 0.000 0.522 70 K N -1.254 119.232 120.400 0.144 0.000 2.126 70 K HA 0.596 4.881 4.320 -0.058 0.000 0.257 70 K C 0.761 177.592 176.600 0.385 0.000 1.007 70 K CA -0.208 56.178 56.287 0.164 0.000 0.928 70 K CB 1.110 33.620 32.500 0.017 0.000 1.013 70 K HN 0.332 nan 8.250 nan 0.000 0.473 71 H N -0.533 118.660 119.070 0.205 0.000 1.955 71 H HA 0.114 4.623 4.556 -0.078 0.000 0.196 71 H C 0.034 175.558 175.328 0.328 0.000 0.891 71 H CA 0.211 56.399 56.048 0.234 0.000 1.001 71 H CB 0.248 30.048 29.762 0.063 0.000 1.195 71 H HN 0.458 nan 8.280 nan 0.000 0.384 72 S N 0.893 116.645 115.700 0.086 0.000 2.549 72 S HA 0.093 4.528 4.470 -0.058 0.000 0.279 72 S C 1.477 176.021 174.600 -0.093 0.000 1.321 72 S CA -0.119 58.071 58.200 -0.016 0.000 1.054 72 S CB 0.799 63.983 63.200 -0.027 0.000 0.899 72 S HN 0.548 nan 8.310 nan 0.000 0.497 73 R N 2.080 122.522 120.500 -0.097 0.000 2.062 73 R HA -0.072 4.233 4.340 -0.058 0.000 0.231 73 R C 2.113 178.230 176.300 -0.305 0.000 1.136 73 R CA 2.182 58.060 56.100 -0.370 0.000 0.948 73 R CB -0.832 29.438 30.300 -0.050 0.000 0.845 73 R HN 0.853 nan 8.270 nan 0.000 0.430 74 T N -0.961 113.511 114.554 -0.137 0.000 3.040 74 T HA 0.189 4.504 4.350 -0.058 0.000 0.252 74 T C 0.633 175.286 174.700 -0.079 0.000 1.064 74 T CA -0.467 61.582 62.100 -0.086 0.000 1.110 74 T CB 0.043 68.897 68.868 -0.023 0.000 0.921 74 T HN 0.023 nan 8.240 nan 0.000 0.480 75 R N 1.110 121.564 120.500 -0.075 0.000 2.641 75 R HA 0.354 4.659 4.340 -0.058 0.000 0.269 75 R C -0.041 176.222 176.300 -0.060 0.000 1.074 75 R CA -0.602 55.469 56.100 -0.048 0.000 1.133 75 R CB 0.052 30.324 30.300 -0.047 0.000 1.029 75 R HN 0.394 nan 8.270 nan 0.000 0.488 76 Y N 1.184 121.410 120.300 -0.122 0.000 2.576 76 Y HA 0.452 4.979 4.550 -0.037 0.000 0.406 76 Y C -0.062 175.771 175.900 -0.111 0.000 1.381 76 Y CA -0.938 57.078 58.100 -0.140 0.000 1.763 76 Y CB 0.817 39.208 38.460 -0.116 0.000 1.736 76 Y HN 0.603 nan 8.280 nan 0.000 0.634 77 R N 1.086 121.144 120.500 -0.737 0.000 2.633 77 R HA 0.210 4.516 4.340 -0.058 0.000 0.255 77 R C -1.045 175.091 176.300 -0.273 0.000 1.106 77 R CA -0.126 55.678 56.100 -0.494 0.000 0.959 77 R CB 0.492 30.683 30.300 -0.182 0.000 1.259 77 R HN 0.826 nan 8.270 nan 0.000 0.453 78 N N 1.825 120.418 118.700 -0.178 0.000 2.936 78 N HA -0.211 4.494 4.740 -0.058 0.000 0.236 78 N C 0.054 175.478 175.510 -0.144 0.000 0.930 78 N CA 2.093 55.077 53.050 -0.110 0.000 0.966 78 N CB -1.057 37.380 38.487 -0.083 0.000 1.090 78 N HN 0.644 nan 8.380 nan 0.000 0.592 79 I N -0.531 119.900 120.570 -0.232 0.000 3.669 79 I HA 0.036 4.171 4.170 -0.058 0.000 0.255 79 I C 0.930 176.936 176.117 -0.185 0.000 1.144 79 I CA -0.209 60.913 61.300 -0.296 0.000 1.447 79 I CB 0.106 37.806 38.000 -0.500 0.000 1.622 79 I HN 0.135 nan 8.210 nan 0.000 0.435 80 E N 3.245 123.315 120.200 -0.217 0.000 2.374 80 E HA 0.263 4.578 4.350 -0.058 0.000 0.260 80 E C -0.803 175.764 176.600 -0.055 0.000 1.101 80 E CA -0.426 55.900 56.400 -0.123 0.000 0.907 80 E CB 0.973 30.573 29.700 -0.168 0.000 1.014 80 E HN -0.059 nan 8.360 nan 0.000 0.427 81 K N 2.507 122.913 120.400 0.010 0.000 2.397 81 K HA 0.453 4.739 4.320 -0.058 0.000 0.253 81 K C -0.707 175.921 176.600 0.047 0.000 0.932 81 K CA -0.648 55.665 56.287 0.044 0.000 0.795 81 K CB 1.757 34.294 32.500 0.062 0.000 1.159 81 K HN 0.573 nan 8.250 nan 0.000 0.424 82 I N 1.642 122.245 120.570 0.054 0.000 2.354 82 I HA 0.272 4.408 4.170 -0.058 0.000 0.292 82 I C -0.032 176.106 176.117 0.035 0.000 0.989 82 I CA -0.436 60.887 61.300 0.038 0.000 1.188 82 I CB 1.730 39.749 38.000 0.032 0.000 1.342 82 I HN 0.329 nan 8.210 nan 0.000 0.457 83 S N 6.528 122.250 115.700 0.036 0.000 2.566 83 S HA 0.650 5.085 4.470 -0.058 0.000 0.298 83 S C -0.387 174.228 174.600 0.024 0.000 1.083 83 S CA -0.814 57.402 58.200 0.027 0.000 0.978 83 S CB 2.130 65.347 63.200 0.029 0.000 1.073 83 S HN 0.458 nan 8.310 nan 0.000 0.491 84 M N 2.096 121.701 119.600 0.009 0.000 2.409 84 M HA 0.473 4.918 4.480 -0.058 0.000 0.329 84 M C -0.982 175.313 176.300 -0.009 0.000 1.180 84 M CA -0.540 54.763 55.300 0.005 0.000 1.053 84 M CB 0.769 33.368 32.600 -0.002 0.000 1.586 84 M HN 0.377 nan 8.290 nan 0.000 0.461 85 L N 1.287 122.505 121.223 -0.008 0.000 2.292 85 L HA 0.247 4.553 4.340 -0.058 0.000 0.284 85 L C 1.081 177.927 176.870 -0.040 0.000 1.065 85 L CA -0.092 54.734 54.840 -0.023 0.000 0.806 85 L CB 1.114 43.169 42.059 -0.005 0.000 1.175 85 L HN 0.837 nan 8.230 nan 0.000 0.431 86 E N 2.288 122.450 120.200 -0.064 0.000 2.102 86 E HA -0.020 4.295 4.350 -0.058 0.000 0.190 86 E C 0.068 176.630 176.600 -0.063 0.000 0.971 86 E CA 0.655 57.018 56.400 -0.062 0.000 0.821 86 E CB 0.643 30.294 29.700 -0.081 0.000 0.777 86 E HN 0.455 nan 8.360 nan 0.000 0.460 87 K N -0.075 120.282 120.400 -0.071 0.000 2.562 87 K HA 0.395 4.680 4.320 -0.058 0.000 0.267 87 K C -1.869 174.653 176.600 -0.130 0.000 0.938 87 K CA -0.383 55.821 56.287 -0.139 0.000 0.840 87 K CB 1.369 33.754 32.500 -0.191 0.000 1.390 87 K HN 0.015 nan 8.250 nan 0.000 0.428 88 I N 3.757 124.194 120.570 -0.221 0.000 2.460 88 I HA 0.425 4.560 4.170 -0.058 0.000 0.298 88 I C -0.983 175.007 176.117 -0.212 0.000 0.989 88 I CA -0.944 60.318 61.300 -0.063 0.000 1.173 88 I CB 1.201 39.196 38.000 -0.008 0.000 1.338 88 I HN 0.548 nan 8.210 nan 0.000 0.456 89 Y N 5.983 126.431 120.300 0.248 0.000 2.329 89 Y HA 0.537 5.051 4.550 -0.059 0.000 0.328 89 Y C -0.291 175.871 175.900 0.437 0.000 0.992 89 Y CA -0.576 57.723 58.100 0.332 0.000 1.151 89 Y CB 1.377 40.040 38.460 0.337 0.000 1.150 89 Y HN 0.276 nan 8.280 nan 0.000 0.450 90 I N 3.179 124.016 120.570 0.444 0.000 2.412 90 I HA 0.209 4.344 4.170 -0.058 0.000 0.296 90 I C 0.204 176.407 176.117 0.144 0.000 0.987 90 I CA -1.046 60.408 61.300 0.256 0.000 1.180 90 I CB 1.021 39.116 38.000 0.158 0.000 1.340 90 I HN 0.606 nan 8.210 nan 0.000 0.455 91 H N 8.573 127.377 119.070 -0.443 0.000 3.125 91 H HA 0.012 4.533 4.556 -0.058 0.000 0.310 91 H C -1.583 173.610 175.328 -0.225 0.000 0.980 91 H CA -1.022 54.498 56.048 -0.881 0.000 1.422 91 H CB 1.180 30.349 29.762 -0.988 0.000 1.432 91 H HN 0.387 nan 8.280 nan 0.000 0.577 92 P HA -0.135 nan 4.420 nan 0.000 0.221 92 P C 0.448 177.869 177.300 0.201 0.000 1.145 92 P CA 1.279 64.441 63.100 0.103 0.000 0.795 92 P CB 0.276 32.009 31.700 0.055 0.000 0.775 93 R N -1.529 119.208 120.500 0.394 0.000 2.586 93 R HA 0.127 4.432 4.340 -0.058 0.000 0.336 93 R C 0.213 176.549 176.300 0.059 0.000 1.060 93 R CA -0.724 55.477 56.100 0.167 0.000 1.079 93 R CB -0.360 30.009 30.300 0.116 0.000 1.317 93 R HN 0.141 nan 8.270 nan 0.000 0.568 94 Y N 2.272 122.576 120.300 0.006 0.000 2.650 94 Y HA -0.031 4.485 4.550 -0.057 0.000 0.331 94 Y C 0.038 175.927 175.900 -0.017 0.000 1.165 94 Y CA -0.608 57.478 58.100 -0.024 0.000 1.473 94 Y CB 0.119 38.628 38.460 0.081 0.000 1.224 94 Y HN -0.079 nan 8.280 nan 0.000 0.533 95 N N 8.701 127.223 118.700 -0.297 0.000 2.918 95 N HA 0.022 4.727 4.740 -0.058 0.000 0.247 95 N C -0.373 174.756 175.510 -0.636 0.000 1.117 95 N CA -0.497 52.250 53.050 -0.505 0.000 1.005 95 N CB -0.182 38.123 38.487 -0.304 0.000 1.297 95 N HN 0.834 nan 8.380 nan 0.000 0.513 96 W N 3.647 124.434 121.300 -0.855 0.000 2.423 96 W HA 0.183 4.809 4.660 -0.057 0.000 0.447 96 W C 0.906 177.234 176.519 -0.319 0.000 0.711 96 W CA -0.614 56.358 57.345 -0.621 0.000 2.283 96 W CB -0.868 28.229 29.460 -0.604 0.000 0.914 96 W HN 0.525 nan 8.180 nan 0.000 0.641 97 E N 3.291 123.290 120.200 -0.334 0.000 2.240 97 E HA -0.371 3.944 4.350 -0.058 0.000 0.236 97 E C 1.005 177.422 176.600 -0.306 0.000 1.085 97 E CA 3.086 59.322 56.400 -0.274 0.000 0.979 97 E CB -0.223 29.325 29.700 -0.253 0.000 0.845 97 E HN 0.436 nan 8.360 nan 0.000 0.483 98 N N -1.067 117.443 118.700 -0.317 0.000 2.232 98 N HA 0.059 4.764 4.740 -0.058 0.000 0.240 98 N C -0.203 175.090 175.510 -0.363 0.000 1.307 98 N CA 0.094 52.888 53.050 -0.428 0.000 0.859 98 N CB 0.598 38.870 38.487 -0.358 0.000 1.260 98 N HN 0.210 nan 8.380 nan 0.000 0.501 99 L N 0.409 121.513 121.223 -0.198 0.000 3.865 99 L HA -0.197 4.109 4.340 -0.058 0.000 0.408 99 L C -0.494 176.455 176.870 0.132 0.000 1.209 99 L CA 0.260 55.129 54.840 0.048 0.000 0.940 99 L CB -2.343 39.760 42.059 0.075 0.000 1.971 99 L HN 0.394 nan 8.230 nan 0.000 0.899 100 D N 1.204 121.612 120.400 0.014 0.000 2.455 100 D HA 0.246 4.852 4.640 -0.058 0.000 0.241 100 D C 0.898 177.225 176.300 0.045 0.000 1.138 100 D CA 0.377 54.391 54.000 0.022 0.000 0.877 100 D CB 0.369 41.135 40.800 -0.057 0.000 1.187 100 D HN 0.271 nan 8.370 nan 0.000 0.451 101 R N 1.626 122.118 120.500 -0.012 0.000 3.336 101 R HA -0.208 4.097 4.340 -0.058 0.000 0.260 101 R C -0.732 175.557 176.300 -0.018 0.000 1.032 101 R CA 0.416 56.421 56.100 -0.159 0.000 0.693 101 R CB -1.725 28.252 30.300 -0.538 0.000 1.134 101 R HN 0.430 nan 8.270 nan 0.000 0.433 102 D N 1.451 121.913 120.400 0.102 0.000 2.545 102 D HA 0.327 4.932 4.640 -0.058 0.000 0.227 102 D C -0.131 176.158 176.300 -0.018 0.000 1.150 102 D CA 0.200 54.245 54.000 0.076 0.000 1.046 102 D CB 0.085 41.041 40.800 0.259 0.000 1.098 102 D HN 0.408 nan 8.370 nan 0.000 0.502 103 I N 0.923 121.418 120.570 -0.126 0.000 2.841 103 I HA 0.665 4.801 4.170 -0.058 0.000 0.298 103 I C -1.840 174.258 176.117 -0.033 0.000 1.304 103 I CA -0.600 60.688 61.300 -0.020 0.000 1.019 103 I CB 1.777 39.820 38.000 0.073 0.000 1.282 103 I HN 0.262 nan 8.210 nan 0.000 0.432 104 A N 6.880 129.798 122.820 0.162 0.000 2.594 104 A HA 0.818 5.104 4.320 -0.058 0.000 0.295 104 A C -2.151 175.694 177.584 0.436 0.000 1.071 104 A CA -0.532 51.695 52.037 0.317 0.000 0.685 104 A CB 1.757 20.845 19.000 0.147 0.000 1.285 104 A HN 0.624 nan 8.150 nan 0.000 0.405 105 L N 0.935 122.493 121.223 0.559 0.000 2.342 105 L HA 0.726 5.031 4.340 -0.058 0.000 0.271 105 L C -0.542 176.649 176.870 0.536 0.000 1.008 105 L CA -0.396 54.746 54.840 0.503 0.000 0.818 105 L CB 2.116 44.413 42.059 0.397 0.000 1.296 105 L HN 0.765 nan 8.230 nan 0.000 0.427 106 M N 3.106 122.977 119.600 0.453 0.000 2.204 106 M HA 0.370 4.816 4.480 -0.058 0.000 0.293 106 M C -0.864 175.473 176.300 0.061 0.000 0.994 106 M CA -0.463 54.998 55.300 0.268 0.000 0.925 106 M CB 2.374 35.075 32.600 0.167 0.000 1.577 106 M HN 0.351 nan 8.290 nan 0.000 0.439 107 K N 4.159 124.449 120.400 -0.183 0.000 2.227 107 K HA 0.590 4.876 4.320 -0.058 0.000 0.280 107 K C -1.106 175.290 176.600 -0.340 0.000 1.041 107 K CA -0.447 55.417 56.287 -0.704 0.000 0.905 107 K CB 0.926 32.881 32.500 -0.909 0.000 1.068 107 K HN 0.711 nan 8.250 nan 0.000 0.470 108 L N 4.569 125.600 121.223 -0.320 0.000 2.418 108 L HA 0.169 4.474 4.340 -0.058 0.000 0.265 108 L C 1.458 178.239 176.870 -0.149 0.000 1.143 108 L CA -0.332 54.413 54.840 -0.158 0.000 0.809 108 L CB 0.775 42.775 42.059 -0.098 0.000 1.124 108 L HN 0.727 nan 8.230 nan 0.000 0.456 109 K N 0.971 121.319 120.400 -0.088 0.000 2.097 109 K HA -0.053 4.232 4.320 -0.058 0.000 0.206 109 K C -0.057 176.503 176.600 -0.066 0.000 1.049 109 K CA 1.389 57.634 56.287 -0.070 0.000 0.933 109 K CB 0.105 32.579 32.500 -0.043 0.000 0.717 109 K HN 0.494 nan 8.250 nan 0.000 0.442 110 K N 0.482 120.848 120.400 -0.058 0.000 2.426 110 K HA 0.300 4.585 4.320 -0.058 0.000 0.251 110 K C -2.759 173.809 176.600 -0.054 0.000 0.941 110 K CA -2.221 54.035 56.287 -0.050 0.000 0.808 110 K CB 1.896 34.376 32.500 -0.034 0.000 1.265 110 K HN -0.159 nan 8.250 nan 0.000 0.432 111 P HA -0.014 nan 4.420 nan 0.000 0.271 111 P C -0.455 176.810 177.300 -0.058 0.000 1.216 111 P CA -0.357 62.703 63.100 -0.067 0.000 0.776 111 P CB 0.966 32.611 31.700 -0.092 0.000 0.881 112 V N 2.590 122.486 119.914 -0.029 0.000 2.686 112 V HA 0.506 4.591 4.120 -0.058 0.000 0.295 112 V C 0.051 176.106 176.094 -0.065 0.000 1.057 112 V CA -0.606 61.701 62.300 0.012 0.000 1.012 112 V CB 0.977 32.868 31.823 0.113 0.000 1.006 112 V HN 0.764 nan 8.190 nan 0.000 0.477 113 A N 6.320 129.130 122.820 -0.017 0.000 2.320 113 A HA 0.640 4.926 4.320 -0.058 0.000 0.287 113 A C -0.435 177.233 177.584 0.139 0.000 1.181 113 A CA -0.381 51.626 52.037 -0.050 0.000 0.831 113 A CB -0.089 18.910 19.000 -0.003 0.000 1.102 113 A HN 0.664 nan 8.150 nan 0.000 0.513 114 F N 1.745 121.732 119.950 0.063 0.000 2.450 114 F HA 0.496 4.987 4.527 -0.061 0.000 0.339 114 F C 1.322 177.176 175.800 0.091 0.000 1.146 114 F CA -0.034 58.020 58.000 0.090 0.000 1.267 114 F CB 0.882 39.946 39.000 0.108 0.000 1.178 114 F HN 0.771 nan 8.300 nan 0.000 0.585 115 S N -0.381 115.498 115.700 0.299 0.000 2.800 115 S HA 0.331 4.766 4.470 -0.058 0.000 0.293 115 S C 0.103 174.701 174.600 -0.003 0.000 1.209 115 S CA -0.729 57.560 58.200 0.148 0.000 0.884 115 S CB 1.203 64.514 63.200 0.186 0.000 1.244 115 S HN 0.325 nan 8.310 nan 0.000 0.540 116 D N 0.044 120.311 120.400 -0.222 0.000 2.218 116 D HA 0.058 4.663 4.640 -0.058 0.000 0.204 116 D C 0.812 176.711 176.300 -0.669 0.000 0.976 116 D CA 1.508 55.179 54.000 -0.547 0.000 0.853 116 D CB -0.279 39.986 40.800 -0.890 0.000 0.939 116 D HN 0.616 nan 8.370 nan 0.000 0.481 117 Y N -0.795 119.482 120.300 -0.038 0.000 2.444 117 Y HA 0.370 4.904 4.550 -0.027 0.000 0.249 117 Y C 0.669 176.545 175.900 -0.041 0.000 1.134 117 Y CA -0.244 57.817 58.100 -0.065 0.000 1.261 117 Y CB 0.762 39.193 38.460 -0.050 0.000 1.143 117 Y HN -0.207 nan 8.280 nan 0.000 0.523 118 I N 0.668 121.317 120.570 0.130 0.000 2.439 118 I HA 0.350 4.486 4.170 -0.058 0.000 0.283 118 I C -1.225 174.944 176.117 0.087 0.000 1.023 118 I CA -0.489 60.894 61.300 0.139 0.000 1.100 118 I CB 1.342 39.480 38.000 0.229 0.000 1.238 118 I HN 0.064 nan 8.210 nan 0.000 0.445 119 H N 7.155 126.132 119.070 -0.155 0.000 3.086 119 H HA 0.414 4.934 4.556 -0.059 0.000 0.353 119 H C -2.898 172.361 175.328 -0.115 0.000 1.134 119 H CA -1.099 54.744 56.048 -0.343 0.000 1.248 119 H CB 3.115 32.762 29.762 -0.192 0.000 1.878 119 H HN 0.209 nan 8.280 nan 0.000 0.527 120 P HA 0.110 nan 4.420 nan 0.000 0.278 120 P C -0.616 176.692 177.300 0.013 0.000 1.238 120 P CA -0.273 62.723 63.100 -0.173 0.000 0.794 120 P CB 1.866 33.393 31.700 -0.290 0.000 0.955 121 V N 3.298 123.157 119.914 -0.092 0.000 2.837 121 V HA 0.247 4.332 4.120 -0.058 0.000 0.310 121 V C -0.003 175.892 176.094 -0.332 0.000 1.059 121 V CA -0.439 61.520 62.300 -0.567 0.000 1.004 121 V CB 1.221 32.361 31.823 -1.139 0.000 1.045 121 V HN 0.706 nan 8.190 nan 0.000 0.465 122 C N 5.524 124.581 119.300 -0.405 0.000 2.534 122 C HA 0.489 4.914 4.460 -0.058 0.000 0.385 122 C C 0.164 175.118 174.990 -0.059 0.000 1.264 122 C CA -0.833 58.010 59.018 -0.291 0.000 2.342 122 C CB -0.066 27.255 27.740 -0.699 0.000 2.564 122 C HN 0.713 nan 8.230 nan 0.000 0.603 123 L N 4.334 125.619 121.223 0.104 0.000 2.317 123 L HA 0.432 4.738 4.340 -0.058 0.000 0.281 123 L C -1.874 175.208 176.870 0.353 0.000 1.024 123 L CA -1.407 53.558 54.840 0.207 0.000 0.810 123 L CB 1.520 43.663 42.059 0.139 0.000 1.240 123 L HN 0.478 nan 8.230 nan 0.000 0.427 124 P HA 0.099 nan 4.420 nan 0.000 0.271 124 P C -1.476 175.893 177.300 0.115 0.000 1.218 124 P CA -0.363 62.792 63.100 0.091 0.000 0.780 124 P CB 1.005 32.694 31.700 -0.018 0.000 0.901 125 D N 0.137 120.482 120.400 -0.092 0.000 2.440 125 D HA 0.245 4.850 4.640 -0.058 0.000 0.258 125 D C 1.471 177.476 176.300 -0.491 0.000 1.092 125 D CA -0.928 53.035 54.000 -0.063 0.000 1.016 125 D CB 0.916 41.684 40.800 -0.053 0.000 1.141 125 D HN 0.221 nan 8.370 nan 0.000 0.552 126 R N -0.289 119.903 120.500 -0.514 0.000 2.096 126 R HA -0.251 4.054 4.340 -0.058 0.000 0.240 126 R C 1.801 177.751 176.300 -0.584 0.000 1.139 126 R CA 1.849 57.414 56.100 -0.891 0.000 0.952 126 R CB -0.145 30.019 30.300 -0.228 0.000 0.854 126 R HN 0.744 nan 8.270 nan 0.000 0.436 127 E N -0.125 119.870 120.200 -0.342 0.000 2.106 127 E HA -0.080 4.235 4.350 -0.058 0.000 0.192 127 E C -0.300 176.116 176.600 -0.307 0.000 0.984 127 E CA 0.995 57.237 56.400 -0.264 0.000 0.806 127 E CB 0.066 29.660 29.700 -0.175 0.000 0.750 127 E HN 0.241 nan 8.360 nan 0.000 0.458 128 T N 1.917 116.245 114.554 -0.376 0.000 2.793 128 T HA 0.107 4.422 4.350 -0.058 0.000 0.289 128 T C 0.860 175.319 174.700 -0.402 0.000 0.956 128 T CA 0.555 62.390 62.100 -0.442 0.000 1.177 128 T CB 0.468 68.920 68.868 -0.694 0.000 0.897 128 T HN 0.309 nan 8.240 nan 0.000 0.533 129 L N 1.265 122.361 121.223 -0.213 0.000 2.208 129 L HA -0.149 4.156 4.340 -0.058 0.000 0.478 129 L C 0.595 177.302 176.870 -0.270 0.000 0.724 129 L CA 0.460 55.220 54.840 -0.132 0.000 2.975 129 L CB -1.063 40.950 42.059 -0.078 0.000 0.837 129 L HN 0.513 nan 8.230 nan 0.000 0.703 130 L N 2.823 123.842 121.223 -0.339 0.000 2.382 130 L HA 0.170 4.476 4.340 -0.058 0.000 0.259 130 L C 0.311 176.929 176.870 -0.420 0.000 1.291 130 L CA 0.703 55.299 54.840 -0.408 0.000 1.176 130 L CB -0.087 41.719 42.059 -0.421 0.000 1.373 130 L HN 0.215 nan 8.230 nan 0.000 0.426 131 Q N 1.325 120.816 119.800 -0.515 0.000 2.372 131 Q HA 0.595 4.901 4.340 -0.058 0.000 0.273 131 Q C -0.324 175.507 176.000 -0.282 0.000 1.078 131 Q CA -0.910 54.588 55.803 -0.508 0.000 0.806 131 Q CB 2.741 30.926 28.738 -0.923 0.000 1.332 131 Q HN 0.531 nan 8.270 nan 0.000 0.435 132 A N 0.784 123.500 122.820 -0.174 0.000 2.567 132 A HA 0.396 4.681 4.320 -0.058 0.000 0.240 132 A C 1.213 178.812 177.584 0.025 0.000 1.053 132 A CA 1.327 53.316 52.037 -0.079 0.000 0.755 132 A CB -0.653 18.304 19.000 -0.072 0.000 0.978 132 A HN 1.070 nan 8.150 nan 0.000 0.507 133 G N 0.912 109.746 108.800 0.057 0.000 2.345 133 G HA2 -0.234 3.691 3.960 -0.058 0.000 0.218 133 G HA3 -0.234 3.691 3.960 -0.058 0.000 0.218 133 G C 0.139 175.142 174.900 0.172 0.000 1.058 133 G CA 0.271 45.440 45.100 0.116 0.000 0.632 133 G HN 0.821 nan 8.290 nan 0.000 0.508 134 Y N 2.717 122.980 120.300 -0.061 0.000 2.526 134 Y HA 0.482 4.997 4.550 -0.058 0.000 0.330 134 Y C 1.255 177.132 175.900 -0.039 0.000 1.156 134 Y CA -0.040 58.024 58.100 -0.059 0.000 1.419 134 Y CB 0.567 38.976 38.460 -0.084 0.000 1.250 134 Y HN 0.170 nan 8.280 nan 0.000 0.540 135 K N 2.168 122.588 120.400 0.033 0.000 2.143 135 K HA 0.633 4.919 4.320 -0.058 0.000 0.272 135 K C 0.369 176.948 176.600 -0.035 0.000 1.001 135 K CA -0.530 55.762 56.287 0.007 0.000 0.915 135 K CB 1.331 33.813 32.500 -0.029 0.000 1.047 135 K HN 0.843 nan 8.250 nan 0.000 0.458 136 G N 1.061 109.769 108.800 -0.153 0.000 2.788 136 G HA2 0.527 4.452 3.960 -0.058 0.000 0.293 136 G HA3 0.527 4.452 3.960 -0.058 0.000 0.293 136 G C -1.360 173.157 174.900 -0.638 0.000 1.305 136 G CA -0.660 44.039 45.100 -0.667 0.000 1.005 136 G HN 0.517 nan 8.290 nan 0.000 0.496 137 R N -0.436 119.673 120.500 -0.651 0.000 2.561 137 R HA 0.608 4.913 4.340 -0.058 0.000 0.297 137 R C -1.593 174.534 176.300 -0.288 0.000 0.969 137 R CA -0.422 55.498 56.100 -0.300 0.000 0.879 137 R CB 2.030 32.294 30.300 -0.060 0.000 1.178 137 R HN 0.323 nan 8.270 nan 0.000 0.445 138 V N 3.304 123.148 119.914 -0.116 0.000 2.555 138 V HA 0.528 4.613 4.120 -0.058 0.000 0.302 138 V C -0.214 175.889 176.094 0.016 0.000 1.038 138 V CA -0.651 61.672 62.300 0.038 0.000 0.887 138 V CB 1.873 33.824 31.823 0.213 0.000 0.991 138 V HN 0.990 nan 8.190 nan 0.000 0.434 139 T N 0.600 115.159 114.554 0.008 0.000 2.906 139 T HA 0.958 5.274 4.350 -0.058 0.000 0.295 139 T C -0.185 174.436 174.700 -0.132 0.000 1.061 139 T CA -0.364 61.675 62.100 -0.101 0.000 1.000 139 T CB 2.155 70.921 68.868 -0.169 0.000 1.103 139 T HN 1.377 nan 8.240 nan 0.000 0.486 140 G N -0.182 108.457 108.800 -0.269 0.000 2.356 140 G HA2 0.428 4.353 3.960 -0.058 0.000 0.294 140 G HA3 0.428 4.353 3.960 -0.058 0.000 0.294 140 G C -1.257 173.461 174.900 -0.304 0.000 1.423 140 G CA -0.849 44.102 45.100 -0.247 0.000 0.806 140 G HN 0.667 nan 8.290 nan 0.000 0.527 141 W N 1.133 122.461 121.300 0.047 0.000 3.102 141 W HA 0.379 5.005 4.660 -0.055 0.000 0.401 141 W C 1.032 177.577 176.519 0.043 0.000 1.070 141 W CA -0.157 57.206 57.345 0.031 0.000 1.921 141 W CB 0.885 30.363 29.460 0.030 0.000 1.118 141 W HN 0.792 nan 8.180 nan 0.000 0.647 142 G N 1.329 110.254 108.800 0.209 0.000 2.621 142 G HA2 0.021 3.946 3.960 -0.058 0.000 0.271 142 G HA3 0.021 3.946 3.960 -0.058 0.000 0.271 142 G C 0.180 175.151 174.900 0.118 0.000 1.236 142 G CA -0.502 44.693 45.100 0.159 0.000 0.958 142 G HN -0.096 nan 8.290 nan 0.000 0.512 143 N N -0.692 118.067 118.700 0.098 0.000 2.294 143 N HA -0.038 4.667 4.740 -0.058 0.000 0.248 143 N C 1.315 176.865 175.510 0.066 0.000 1.242 143 N CA 0.067 53.164 53.050 0.077 0.000 0.848 143 N CB 0.782 39.310 38.487 0.067 0.000 1.084 143 N HN 0.348 nan 8.380 nan 0.000 0.457 144 L N 0.659 121.916 121.223 0.057 0.000 2.509 144 L HA 0.128 4.433 4.340 -0.058 0.000 0.222 144 L C 0.513 177.408 176.870 0.042 0.000 1.123 144 L CA 0.846 55.714 54.840 0.047 0.000 0.856 144 L CB -0.060 42.024 42.059 0.041 0.000 0.985 144 L HN 0.382 nan 8.230 nan 0.000 0.456 145 K N -0.843 119.583 120.400 0.043 0.000 2.532 145 K HA 0.121 4.407 4.320 -0.058 0.000 0.265 145 K C 0.215 176.839 176.600 0.040 0.000 0.948 145 K CA -0.503 55.807 56.287 0.038 0.000 0.842 145 K CB 2.554 35.073 32.500 0.032 0.000 1.392 145 K HN -0.228 nan 8.250 nan 0.000 0.436 146 E N 0.599 120.821 120.200 0.037 0.000 2.085 146 E HA -0.114 4.201 4.350 -0.058 0.000 0.194 146 E C -0.124 176.497 176.600 0.035 0.000 0.994 146 E CA 1.542 57.965 56.400 0.038 0.000 0.801 146 E CB 0.350 30.070 29.700 0.034 0.000 0.743 146 E HN 0.522 nan 8.360 nan 0.000 0.453 151 Q N 1.801 121.632 119.800 0.051 0.000 2.274 151 Q HA 0.527 4.832 4.340 -0.058 0.000 0.260 151 Q C -2.584 173.457 176.000 0.068 0.000 0.974 151 Q CA -1.839 54.005 55.803 0.068 0.000 0.876 151 Q CB 2.493 31.271 28.738 0.066 0.000 1.297 151 Q HN 0.353 nan 8.270 nan 0.000 0.446 152 P HA 0.127 nan 4.420 nan 0.000 0.279 152 P C 0.318 177.668 177.300 0.084 0.000 1.252 152 P CA -0.221 62.926 63.100 0.078 0.000 0.811 152 P CB 1.428 33.177 31.700 0.081 0.000 1.035 153 S N 0.823 116.552 115.700 0.049 0.000 2.406 153 S HA 0.050 4.485 4.470 -0.058 0.000 0.224 153 S C 0.898 175.511 174.600 0.022 0.000 1.030 153 S CA 0.866 59.085 58.200 0.031 0.000 0.958 153 S CB -0.439 62.770 63.200 0.015 0.000 0.811 153 S HN 0.460 nan 8.310 nan 0.000 0.489 154 V N -0.820 119.085 119.914 -0.015 0.000 3.141 154 V HA 0.677 4.762 4.120 -0.058 0.000 0.312 154 V C -0.312 175.721 176.094 -0.101 0.000 1.157 154 V CA -1.512 60.699 62.300 -0.148 0.000 1.041 154 V CB 1.069 32.559 31.823 -0.554 0.000 1.071 154 V HN 0.232 nan 8.190 nan 0.000 0.441 155 L N 2.499 123.588 121.223 -0.224 0.000 2.615 155 L HA 0.221 4.526 4.340 -0.058 0.000 0.284 155 L C 0.237 176.911 176.870 -0.327 0.000 1.237 155 L CA 1.264 55.762 54.840 -0.570 0.000 0.905 155 L CB -0.153 41.557 42.059 -0.582 0.000 1.149 155 L HN 0.838 nan 8.230 nan 0.000 0.499 156 Q N 3.686 123.295 119.800 -0.318 0.000 2.226 156 Q HA 0.616 4.921 4.340 -0.058 0.000 0.256 156 Q C -1.076 174.833 176.000 -0.151 0.000 0.962 156 Q CA -0.518 55.190 55.803 -0.159 0.000 0.887 156 Q CB 2.305 30.990 28.738 -0.088 0.000 1.282 156 Q HN 0.577 nan 8.270 nan 0.000 0.449 157 V N 1.155 121.019 119.914 -0.084 0.000 2.925 157 V HA 0.770 4.856 4.120 -0.058 0.000 0.311 157 V C -1.612 174.473 176.094 -0.016 0.000 1.104 157 V CA -0.659 61.602 62.300 -0.066 0.000 0.954 157 V CB 2.378 34.153 31.823 -0.080 0.000 1.022 157 V HN 0.521 nan 8.190 nan 0.000 0.427 158 V N 6.056 125.971 119.914 0.001 0.000 2.891 158 V HA 0.633 4.718 4.120 -0.058 0.000 0.304 158 V C -1.333 174.779 176.094 0.030 0.000 1.171 158 V CA -0.672 61.653 62.300 0.041 0.000 0.943 158 V CB 2.599 34.467 31.823 0.075 0.000 1.037 158 V HN 0.991 nan 8.190 nan 0.000 0.427 159 N N 6.182 124.913 118.700 0.053 0.000 2.438 159 N HA 0.718 5.423 4.740 -0.058 0.000 0.282 159 N C -1.132 174.397 175.510 0.031 0.000 1.037 159 N CA -0.158 52.904 53.050 0.020 0.000 0.942 159 N CB 1.891 40.406 38.487 0.046 0.000 1.136 159 N HN 0.605 nan 8.380 nan 0.000 0.481 160 L N 2.496 123.692 121.223 -0.044 0.000 2.422 160 L HA 0.536 4.841 4.340 -0.058 0.000 0.264 160 L C -2.431 174.382 176.870 -0.096 0.000 0.984 160 L CA -1.892 52.870 54.840 -0.131 0.000 0.819 160 L CB 3.175 45.248 42.059 0.022 0.000 1.330 160 L HN 0.265 nan 8.230 nan 0.000 0.410 161 P HA 0.259 nan 4.420 nan 0.000 0.284 161 P C -0.470 176.814 177.300 -0.027 0.000 1.253 161 P CA -0.266 62.768 63.100 -0.109 0.000 0.800 161 P CB 1.291 32.883 31.700 -0.180 0.000 0.961 162 I N 2.243 122.826 120.570 0.022 0.000 2.692 162 I HA 0.067 4.202 4.170 -0.058 0.000 0.284 162 I C 0.633 176.696 176.117 -0.090 0.000 1.159 162 I CA -0.118 61.154 61.300 -0.048 0.000 1.423 162 I CB 0.633 38.549 38.000 -0.140 0.000 1.380 162 I HN 0.072 nan 8.210 nan 0.000 0.580 163 V N 5.306 125.132 119.914 -0.145 0.000 2.630 163 V HA 0.196 4.281 4.120 -0.058 0.000 0.305 163 V C -0.144 175.835 176.094 -0.191 0.000 1.046 163 V CA -0.906 61.263 62.300 -0.217 0.000 0.934 163 V CB 1.756 33.304 31.823 -0.458 0.000 1.003 163 V HN 0.646 nan 8.190 nan 0.000 0.451 164 E N 2.030 122.135 120.200 -0.158 0.000 2.452 164 E HA 0.043 4.358 4.350 -0.058 0.000 0.261 164 E C 1.145 177.680 176.600 -0.108 0.000 0.987 164 E CA 0.170 56.504 56.400 -0.110 0.000 0.926 164 E CB 0.330 29.982 29.700 -0.079 0.000 0.934 164 E HN 0.515 nan 8.360 nan 0.000 0.452 165 R N 4.134 124.600 120.500 -0.057 0.000 2.103 165 R HA -0.153 4.152 4.340 -0.058 0.000 0.242 165 R C -0.875 175.424 176.300 -0.002 0.000 1.142 165 R CA 1.648 57.739 56.100 -0.014 0.000 0.960 165 R CB -0.922 29.389 30.300 0.019 0.000 0.858 165 R HN 0.438 nan 8.270 nan 0.000 0.439 166 P HA -0.125 nan 4.420 nan 0.000 0.215 166 P C 1.338 178.639 177.300 0.002 0.000 1.153 166 P CA 1.118 64.222 63.100 0.007 0.000 0.853 166 P CB 0.050 31.751 31.700 0.001 0.000 0.788 167 V N -0.808 119.077 119.914 -0.047 0.000 2.358 167 V HA -0.255 3.830 4.120 -0.058 0.000 0.246 167 V C 2.499 178.533 176.094 -0.100 0.000 1.047 167 V CA 1.857 64.109 62.300 -0.081 0.000 1.035 167 V CB -1.464 30.256 31.823 -0.173 0.000 0.658 167 V HN 0.210 nan 8.190 nan 0.000 0.452 168 c N -0.121 118.394 118.600 -0.140 0.000 2.432 168 c HA -0.185 4.350 4.570 -0.058 0.000 0.277 168 c C 2.778 177.015 174.090 0.244 0.000 1.249 168 c CA 1.446 57.752 56.329 -0.038 0.000 1.725 168 c CB -0.939 41.531 42.510 -0.067 0.000 2.028 168 c HN 0.604 nan 8.230 nan 0.000 0.477 169 K N 0.816 121.322 120.400 0.176 0.000 2.063 169 K HA -0.191 4.095 4.320 -0.058 0.000 0.208 169 K C 1.131 177.822 176.600 0.153 0.000 1.048 169 K CA 1.981 58.373 56.287 0.175 0.000 0.928 169 K CB -0.263 32.304 32.500 0.112 0.000 0.713 169 K HN 0.371 nan 8.250 nan 0.000 0.442 170 D N -0.104 120.369 120.400 0.122 0.000 2.363 170 D HA -0.056 4.549 4.640 -0.058 0.000 0.226 170 D C 1.390 177.781 176.300 0.153 0.000 1.020 170 D CA 0.762 54.830 54.000 0.113 0.000 0.892 170 D CB 0.327 41.178 40.800 0.085 0.000 0.900 170 D HN 0.315 nan 8.370 nan 0.000 0.531 171 S N -1.818 114.015 115.700 0.221 0.000 2.535 171 S HA 0.105 4.541 4.470 -0.058 0.000 0.214 171 S C 0.864 175.616 174.600 0.254 0.000 0.980 171 S CA -0.237 58.130 58.200 0.279 0.000 0.907 171 S CB 0.679 64.158 63.200 0.465 0.000 0.790 171 S HN 0.062 nan 8.310 nan 0.000 0.510 172 T N 0.077 114.765 114.554 0.224 0.000 2.843 172 T HA 0.493 4.809 4.350 -0.058 0.000 0.302 172 T C -0.185 174.573 174.700 0.098 0.000 1.232 172 T CA -0.789 61.417 62.100 0.177 0.000 1.009 172 T CB 1.626 70.635 68.868 0.235 0.000 1.254 172 T HN 0.119 nan 8.240 nan 0.000 0.504 173 R N 0.886 121.413 120.500 0.044 0.000 2.290 173 R HA 0.306 4.612 4.340 -0.058 0.000 0.197 173 R C 0.586 176.857 176.300 -0.048 0.000 0.913 173 R CA -0.129 55.971 56.100 0.001 0.000 1.040 173 R CB 0.183 30.475 30.300 -0.013 0.000 0.992 173 R HN 0.452 nan 8.270 nan 0.000 0.500 174 I N 2.193 122.709 120.570 -0.090 0.000 2.634 174 I HA 0.008 4.143 4.170 -0.058 0.000 0.284 174 I C 0.815 176.859 176.117 -0.121 0.000 1.124 174 I CA -0.041 61.130 61.300 -0.215 0.000 1.417 174 I CB 0.425 38.105 38.000 -0.533 0.000 1.396 174 I HN 0.038 nan 8.210 nan 0.000 0.571 175 R N 5.962 126.381 120.500 -0.134 0.000 2.316 175 R HA 0.272 4.578 4.340 -0.058 0.000 0.314 175 R C -0.654 175.634 176.300 -0.020 0.000 1.069 175 R CA -0.502 55.562 56.100 -0.061 0.000 0.959 175 R CB 0.440 30.695 30.300 -0.074 0.000 0.987 175 R HN 0.367 nan 8.270 nan 0.000 0.446 176 I N 3.874 124.484 120.570 0.066 0.000 2.499 176 I HA 0.223 4.358 4.170 -0.058 0.000 0.296 176 I C 0.940 177.127 176.117 0.116 0.000 0.992 176 I CA -0.203 61.190 61.300 0.155 0.000 1.297 176 I CB 1.248 39.398 38.000 0.249 0.000 1.410 176 I HN 0.772 nan 8.210 nan 0.000 0.507 177 T N -0.357 114.280 114.554 0.138 0.000 2.910 177 T HA 0.385 4.701 4.350 -0.058 0.000 0.287 177 T C 0.415 175.185 174.700 0.117 0.000 1.050 177 T CA -0.608 61.547 62.100 0.091 0.000 1.011 177 T CB 1.739 70.639 68.868 0.053 0.000 1.195 177 T HN 0.396 nan 8.240 nan 0.000 0.540 178 D N 0.371 120.814 120.400 0.072 0.000 2.348 178 D HA 0.018 4.623 4.640 -0.058 0.000 0.216 178 D C 1.006 177.347 176.300 0.067 0.000 0.970 178 D CA 0.530 54.570 54.000 0.066 0.000 0.889 178 D CB -0.127 40.677 40.800 0.007 0.000 0.912 178 D HN 0.451 nan 8.370 nan 0.000 0.524 179 N N -0.061 118.687 118.700 0.081 0.000 2.314 179 N HA 0.094 4.800 4.740 -0.058 0.000 0.200 179 N C 0.166 175.815 175.510 0.231 0.000 1.135 179 N CA 0.241 53.354 53.050 0.104 0.000 0.835 179 N CB 0.526 39.031 38.487 0.030 0.000 0.989 179 N HN 0.283 nan 8.380 nan 0.000 0.478 180 M N 0.004 119.769 119.600 0.274 0.000 2.631 180 M HA 0.514 4.959 4.480 -0.058 0.000 0.288 180 M C -1.295 175.197 176.300 0.320 0.000 1.260 180 M CA -1.074 54.382 55.300 0.261 0.000 0.842 180 M CB 2.615 35.404 32.600 0.314 0.000 1.743 180 M HN -0.055 nan 8.290 nan 0.000 0.461 181 F N -0.212 119.788 119.950 0.083 0.000 2.654 181 F HA 0.824 5.316 4.527 -0.058 0.000 0.308 181 F C -1.203 174.440 175.800 -0.261 0.000 1.108 181 F CA -1.532 56.416 58.000 -0.086 0.000 0.957 181 F CB 0.688 39.582 39.000 -0.175 0.000 1.309 181 F HN 0.881 nan 8.300 nan 0.000 0.446 182 c N 2.169 120.610 118.600 -0.265 0.000 2.562 182 c HA 1.034 5.569 4.570 -0.058 0.000 0.332 182 c C -0.458 173.505 174.090 -0.211 0.000 1.201 182 c CA 0.100 56.057 56.329 -0.621 0.000 1.803 182 c CB 0.729 42.385 42.510 -1.423 0.000 2.328 182 c HN 1.629 nan 8.230 nan 0.000 0.500 183 A N 1.713 124.484 122.820 -0.082 0.000 2.486 183 A HA 0.740 5.025 4.320 -0.058 0.000 0.300 183 A C -1.405 176.283 177.584 0.173 0.000 1.048 183 A CA -0.515 51.544 52.037 0.038 0.000 0.696 183 A CB 0.645 19.665 19.000 0.033 0.000 1.278 183 A HN 0.922 nan 8.150 nan 0.000 0.405 184 Y N 0.973 121.375 120.300 0.169 0.000 2.326 184 Y HA 0.246 4.761 4.550 -0.059 0.000 0.333 184 Y C 1.476 177.472 175.900 0.161 0.000 1.240 184 Y CA 0.239 58.429 58.100 0.150 0.000 1.365 184 Y CB 1.155 39.663 38.460 0.080 0.000 1.289 184 Y HN 0.727 nan 8.280 nan 0.000 0.548 185 K N 1.153 121.769 120.400 0.361 0.000 2.393 185 K HA 0.052 4.337 4.320 -0.058 0.000 0.193 185 K C -0.116 176.577 176.600 0.156 0.000 1.026 185 K CA 0.043 56.492 56.287 0.269 0.000 1.064 185 K CB 0.054 32.709 32.500 0.258 0.000 0.833 185 K HN 0.582 nan 8.250 nan 0.000 0.521 186 K N 1.231 121.410 120.400 -0.368 0.000 2.406 186 K HA -0.267 4.019 4.320 -0.058 0.000 0.443 186 K C -0.160 176.225 176.600 -0.358 0.000 2.139 186 K CA 1.117 57.074 56.287 -0.551 0.000 1.603 186 K CB -0.096 31.684 32.500 -1.199 0.000 0.989 186 K HN 0.221 nan 8.250 nan 0.000 0.477 187 R N -0.380 120.044 120.500 -0.128 0.000 3.076 187 R HA 0.786 5.092 4.340 -0.058 0.000 0.239 187 R C -0.289 176.140 176.300 0.215 0.000 1.392 187 R CA -0.743 55.411 56.100 0.090 0.000 1.044 187 R CB 2.029 32.351 30.300 0.036 0.000 1.389 187 R HN 0.850 nan 8.270 nan 0.000 0.498 188 G N 0.732 109.636 108.800 0.172 0.000 2.435 188 G HA2 0.265 4.191 3.960 -0.058 0.000 0.603 188 G HA3 0.265 4.191 3.960 -0.058 0.000 0.603 188 G C -2.020 172.968 174.900 0.146 0.000 1.496 188 G CA -0.615 44.583 45.100 0.163 0.000 0.896 188 G HN 0.595 nan 8.290 nan 0.000 0.657 189 D N -0.573 119.901 120.400 0.123 0.000 2.742 189 D HA 0.726 5.331 4.640 -0.058 0.000 0.262 189 D C 0.238 176.610 176.300 0.119 0.000 1.240 189 D CA 0.680 54.755 54.000 0.125 0.000 0.752 189 D CB 1.440 42.288 40.800 0.081 0.000 1.290 189 D HN 1.274 nan 8.370 nan 0.000 0.420 190 A N 0.216 123.114 122.820 0.129 0.000 2.272 190 A HA 0.755 5.040 4.320 -0.058 0.000 0.275 190 A C 0.064 177.695 177.584 0.078 0.000 1.096 190 A CA -0.123 51.981 52.037 0.112 0.000 0.822 190 A CB 0.766 19.837 19.000 0.118 0.000 1.088 190 A HN 0.716 nan 8.150 nan 0.000 0.495 191 C N -0.996 118.353 119.300 0.082 0.000 3.311 191 C HA 0.637 5.063 4.460 -0.058 0.000 0.366 191 C C -0.319 174.726 174.990 0.091 0.000 1.694 191 C CA -0.351 58.713 59.018 0.077 0.000 1.244 191 C CB 1.009 28.792 27.740 0.071 0.000 2.038 191 C HN 1.111 nan 8.230 nan 0.000 0.436 192 E N 0.451 120.703 120.200 0.087 0.000 2.529 192 E HA 0.385 4.700 4.350 -0.058 0.000 0.259 192 E C 0.966 177.634 176.600 0.113 0.000 0.966 192 E CA 2.010 58.469 56.400 0.098 0.000 0.937 192 E CB -0.082 29.666 29.700 0.080 0.000 0.923 192 E HN 1.728 nan 8.360 nan 0.000 0.468 193 G N 4.477 113.357 108.800 0.133 0.000 2.234 193 G HA2 -0.260 3.665 3.960 -0.058 0.000 0.235 193 G HA3 -0.260 3.665 3.960 -0.058 0.000 0.235 193 G C 0.752 175.758 174.900 0.176 0.000 0.997 193 G CA 0.288 45.478 45.100 0.151 0.000 0.623 193 G HN 0.601 nan 8.290 nan 0.000 0.514 194 D N 1.135 121.630 120.400 0.158 0.000 2.348 194 D HA 0.213 4.819 4.640 -0.058 0.000 0.211 194 D C 1.343 177.742 176.300 0.165 0.000 0.998 194 D CA 0.689 54.782 54.000 0.154 0.000 0.873 194 D CB 0.111 40.987 40.800 0.126 0.000 0.925 194 D HN 0.372 nan 8.370 nan 0.000 0.524 195 S N -0.339 115.472 115.700 0.185 0.000 2.573 195 S HA 0.257 4.692 4.470 -0.058 0.000 0.297 195 S C 1.602 176.270 174.600 0.114 0.000 1.280 195 S CA 0.847 59.174 58.200 0.211 0.000 1.061 195 S CB 0.779 64.188 63.200 0.349 0.000 0.812 195 S HN 0.479 nan 8.310 nan 0.000 0.500 196 G N 2.214 111.067 108.800 0.088 0.000 2.225 196 G HA2 -0.204 3.722 3.960 -0.058 0.000 0.254 196 G HA3 -0.204 3.722 3.960 -0.058 0.000 0.254 196 G C 0.453 175.443 174.900 0.150 0.000 0.988 196 G CA 0.005 45.149 45.100 0.073 0.000 0.625 196 G HN 1.149 nan 8.290 nan 0.000 0.527 197 G N 0.802 109.708 108.800 0.176 0.000 2.634 197 G HA2 0.562 4.487 3.960 -0.058 0.000 0.255 197 G HA3 0.562 4.487 3.960 -0.058 0.000 0.255 197 G C -1.911 173.129 174.900 0.234 0.000 1.205 197 G CA -0.125 45.090 45.100 0.193 0.000 0.884 197 G HN 0.387 nan 8.290 nan 0.000 0.549 198 P HA 0.303 nan 4.420 nan 0.000 0.286 198 P C -1.457 176.013 177.300 0.283 0.000 1.261 198 P CA -0.548 62.706 63.100 0.256 0.000 0.821 198 P CB 1.550 33.381 31.700 0.219 0.000 1.013 199 F N 4.763 124.806 119.950 0.155 0.000 2.347 199 F HA 0.388 4.881 4.527 -0.057 0.000 0.366 199 F C -0.470 175.394 175.800 0.107 0.000 1.107 199 F CA -0.627 57.416 58.000 0.071 0.000 1.058 199 F CB 0.751 39.698 39.000 -0.087 0.000 1.236 199 F HN 0.169 nan 8.300 nan 0.000 0.456 200 V N 4.106 123.953 119.914 -0.113 0.000 2.994 200 V HA 0.714 4.799 4.120 -0.058 0.000 0.318 200 V C -0.640 175.486 176.094 0.053 0.000 1.085 200 V CA -0.944 61.398 62.300 0.070 0.000 0.998 200 V CB 2.085 34.021 31.823 0.187 0.000 1.063 200 V HN 0.820 nan 8.190 nan 0.000 0.447 201 M N 2.230 121.942 119.600 0.187 0.000 2.446 201 M HA 0.518 4.963 4.480 -0.058 0.000 0.294 201 M C -0.975 175.246 176.300 -0.131 0.000 1.158 201 M CA -0.535 54.792 55.300 0.045 0.000 0.899 201 M CB 2.752 35.366 32.600 0.024 0.000 1.687 201 M HN 0.799 nan 8.290 nan 0.000 0.455 202 K N 1.405 121.460 120.400 -0.575 0.000 2.263 202 K HA 0.383 4.668 4.320 -0.058 0.000 0.272 202 K C 0.269 176.627 176.600 -0.403 0.000 1.033 202 K CA -0.149 55.584 56.287 -0.923 0.000 0.884 202 K CB 1.518 33.035 32.500 -1.638 0.000 1.107 202 K HN 0.755 nan 8.250 nan 0.000 0.460 203 S N 3.919 119.512 115.700 -0.178 0.000 2.118 203 S HA -0.198 4.237 4.470 -0.058 0.000 0.160 203 S C 0.870 175.395 174.600 -0.125 0.000 1.407 203 S CA 1.415 59.570 58.200 -0.075 0.000 2.425 203 S CB -0.445 62.808 63.200 0.090 0.000 0.270 203 S HN 1.042 nan 8.310 nan 0.000 0.349 204 N N 0.426 119.124 118.700 -0.002 0.000 2.231 204 N HA -0.385 4.320 4.740 -0.058 0.000 0.232 204 N C -0.298 175.203 175.510 -0.015 0.000 1.357 204 N CA 1.242 54.297 53.050 0.010 0.000 0.795 204 N CB -1.865 36.653 38.487 0.051 0.000 1.266 204 N HN 0.709 nan 8.380 nan 0.000 0.616 205 N N -1.285 117.383 118.700 -0.054 0.000 2.721 205 N HA -0.207 4.498 4.740 -0.058 0.000 0.249 205 N C -0.853 174.571 175.510 -0.144 0.000 1.072 205 N CA 1.354 54.335 53.050 -0.116 0.000 0.710 205 N CB -0.760 37.681 38.487 -0.078 0.000 0.993 205 N HN 0.581 nan 8.380 nan 0.000 0.547 206 R N -0.770 119.644 120.500 -0.142 0.000 2.732 206 R HA 0.451 4.756 4.340 -0.058 0.000 0.278 206 R C -0.619 175.477 176.300 -0.340 0.000 0.976 206 R CA -0.686 55.298 56.100 -0.194 0.000 0.963 206 R CB 0.901 31.054 30.300 -0.246 0.000 1.150 206 R HN 0.132 nan 8.270 nan 0.000 0.478 207 W N 1.621 122.757 121.300 -0.273 0.000 2.316 207 W HA 0.270 4.899 4.660 -0.051 0.000 0.311 207 W C -0.500 175.674 176.519 -0.575 0.000 1.217 207 W CA 0.120 57.278 57.345 -0.312 0.000 1.199 207 W CB 0.532 29.794 29.460 -0.331 0.000 1.202 207 W HN 0.383 nan 8.180 nan 0.000 0.528 208 Y N 1.425 121.707 120.300 -0.029 0.000 2.409 208 Y HA 0.210 4.726 4.550 -0.057 0.000 0.343 208 Y C 0.151 176.031 175.900 -0.033 0.000 0.973 208 Y CA -1.323 56.737 58.100 -0.065 0.000 1.064 208 Y CB 1.811 40.243 38.460 -0.047 0.000 1.207 208 Y HN 0.305 nan 8.280 nan 0.000 0.452 209 Q N 3.536 123.391 119.800 0.093 0.000 2.337 209 Q HA 0.204 4.509 4.340 -0.058 0.000 0.255 209 Q C -0.008 176.128 176.000 0.227 0.000 0.997 209 Q CA -0.374 55.501 55.803 0.120 0.000 0.925 209 Q CB 0.633 29.405 28.738 0.058 0.000 1.212 209 Q HN 0.758 nan 8.270 nan 0.000 0.436 210 M N 1.997 121.774 119.600 0.296 0.000 2.486 210 M HA 0.283 4.729 4.480 -0.058 0.000 0.264 210 M C 0.721 177.254 176.300 0.389 0.000 1.125 210 M CA 0.545 56.007 55.300 0.271 0.000 1.144 210 M CB 0.125 32.835 32.600 0.184 0.000 1.353 210 M HN 0.576 nan 8.290 nan 0.000 0.466 211 G N 0.107 109.205 108.800 0.497 0.000 2.725 211 G HA2 0.744 4.670 3.960 -0.058 0.000 0.288 211 G HA3 0.744 4.670 3.960 -0.058 0.000 0.288 211 G C -1.503 173.618 174.900 0.369 0.000 1.399 211 G CA -0.590 44.760 45.100 0.416 0.000 0.859 211 G HN 0.123 nan 8.290 nan 0.000 0.479 212 I N 0.336 121.088 120.570 0.304 0.000 2.498 212 I HA 0.270 4.405 4.170 -0.058 0.000 0.290 212 I C -0.079 176.196 176.117 0.262 0.000 1.032 212 I CA -1.081 60.389 61.300 0.284 0.000 1.073 212 I CB 2.475 40.598 38.000 0.204 0.000 1.251 212 I HN 0.148 nan 8.210 nan 0.000 0.426 213 V N 4.945 125.016 119.914 0.262 0.000 2.475 213 V HA -0.041 4.045 4.120 -0.058 0.000 0.292 213 V C 0.884 177.018 176.094 0.066 0.000 1.003 213 V CA 0.793 63.120 62.300 0.044 0.000 1.120 213 V CB 0.658 32.559 31.823 0.129 0.000 0.937 213 V HN 0.977 nan 8.190 nan 0.000 0.476 214 S N 5.450 121.103 115.700 -0.078 0.000 2.877 214 S HA 0.318 4.754 4.470 -0.058 0.000 0.230 214 S C 0.049 174.762 174.600 0.188 0.000 0.999 214 S CA -0.031 58.278 58.200 0.180 0.000 0.866 214 S CB 0.492 63.804 63.200 0.187 0.000 0.819 214 S HN 0.862 nan 8.310 nan 0.000 0.607 215 W N -0.137 121.098 121.300 -0.109 0.000 3.025 215 W HA 0.665 5.290 4.660 -0.058 0.000 0.343 215 W C -0.585 175.919 176.519 -0.026 0.000 1.246 215 W CA -0.689 56.591 57.345 -0.108 0.000 1.178 215 W CB 0.424 29.796 29.460 -0.147 0.000 1.463 215 W HN 0.493 nan 8.180 nan 0.000 0.578 216 G N 0.495 109.487 108.800 0.320 0.000 2.601 216 G HA2 0.486 4.411 3.960 -0.058 0.000 0.291 216 G HA3 0.486 4.411 3.960 -0.058 0.000 0.291 216 G C -2.073 172.989 174.900 0.270 0.000 1.456 216 G CA -0.824 44.408 45.100 0.219 0.000 0.804 216 G HN 0.484 nan 8.290 nan 0.000 0.499 220 C N 0.653 119.979 119.300 0.042 0.000 3.206 220 C HA 0.793 5.218 4.460 -0.058 0.000 0.206 220 C C 0.202 175.210 174.990 0.030 0.000 1.836 220 C CA -0.530 58.513 59.018 0.041 0.000 1.382 220 C CB -1.411 26.357 27.740 0.047 0.000 2.405 220 C HN 0.606 nan 8.230 nan 0.000 0.516 221 R N 0.271 120.758 120.500 -0.022 0.000 3.329 221 R HA 0.140 4.446 4.340 -0.058 0.000 0.251 221 R C -2.109 174.149 176.300 -0.070 0.000 1.023 221 R CA -0.704 55.380 56.100 -0.027 0.000 1.009 221 R CB 0.788 31.083 30.300 -0.009 0.000 1.250 221 R HN 0.190 nan 8.270 nan 0.000 0.518 222 D N 0.442 120.814 120.400 -0.048 0.000 2.455 222 D HA 0.260 4.865 4.640 -0.058 0.000 0.241 222 D C 1.420 177.672 176.300 -0.079 0.000 1.138 222 D CA 2.199 56.163 54.000 -0.060 0.000 0.877 222 D CB 0.748 41.537 40.800 -0.018 0.000 1.187 222 D HN 0.742 nan 8.370 nan 0.000 0.451 223 G N 1.146 109.870 108.800 -0.127 0.000 2.205 223 G HA2 -0.260 3.665 3.960 -0.058 0.000 0.261 223 G HA3 -0.260 3.665 3.960 -0.058 0.000 0.261 223 G C 0.355 175.167 174.900 -0.147 0.000 0.980 223 G CA 0.282 45.339 45.100 -0.071 0.000 0.632 223 G HN 0.411 nan 8.290 nan 0.000 0.533 224 K N -0.469 119.741 120.400 -0.316 0.000 2.221 224 K HA 0.797 5.082 4.320 -0.058 0.000 0.243 224 K C -0.757 175.465 176.600 -0.630 0.000 0.968 224 K CA -0.655 55.496 56.287 -0.226 0.000 0.846 224 K CB 1.522 33.996 32.500 -0.043 0.000 1.141 224 K HN 0.232 nan 8.250 nan 0.000 0.434 225 Y N -1.601 118.735 120.300 0.060 0.000 2.609 225 Y HA 0.469 4.984 4.550 -0.058 0.000 0.342 225 Y C 0.713 176.531 175.900 -0.137 0.000 1.058 225 Y CA -1.161 56.894 58.100 -0.075 0.000 1.055 225 Y CB 1.934 40.251 38.460 -0.239 0.000 1.292 225 Y HN 0.671 nan 8.280 nan 0.000 0.476 226 G N 0.792 109.568 108.800 -0.041 0.000 2.395 226 G HA2 0.522 4.448 3.960 -0.058 0.000 0.283 226 G HA3 0.522 4.448 3.960 -0.058 0.000 0.283 226 G C -1.599 172.951 174.900 -0.583 0.000 1.178 226 G CA -0.204 44.768 45.100 -0.213 0.000 0.837 226 G HN 0.293 nan 8.290 nan 0.000 0.518 227 F N 0.375 119.757 119.950 -0.947 0.000 2.480 227 F HA 0.577 5.069 4.527 -0.058 0.000 0.329 227 F C -0.462 174.656 175.800 -1.137 0.000 1.091 227 F CA -0.509 56.862 58.000 -1.049 0.000 0.972 227 F CB 2.077 40.031 39.000 -1.744 0.000 1.150 227 F HN 0.324 nan 8.300 nan 0.000 0.467 228 Y N -0.180 119.699 120.300 -0.701 0.000 2.499 228 Y HA 0.423 4.938 4.550 -0.059 0.000 0.347 228 Y C 0.180 175.780 175.900 -0.500 0.000 0.987 228 Y CA -1.442 56.249 58.100 -0.682 0.000 1.044 228 Y CB 1.584 39.321 38.460 -1.205 0.000 1.245 228 Y HN 0.406 nan 8.280 nan 0.000 0.461 229 T N 2.453 116.990 114.554 -0.028 0.000 2.888 229 T HA -0.041 4.274 4.350 -0.058 0.000 0.301 229 T C -0.186 174.634 174.700 0.200 0.000 1.001 229 T CA -0.048 62.117 62.100 0.108 0.000 1.147 229 T CB -0.156 68.802 68.868 0.151 0.000 0.931 229 T HN 0.461 nan 8.240 nan 0.000 0.541 230 H N 4.540 123.727 119.070 0.195 0.000 3.109 230 H HA 0.166 4.688 4.556 -0.058 0.000 0.266 230 H C 1.066 176.542 175.328 0.248 0.000 1.334 230 H CA -0.593 55.654 56.048 0.332 0.000 1.456 230 H CB -0.198 29.738 29.762 0.290 0.000 1.587 230 H HN 0.394 nan 8.280 nan 0.000 0.500 231 V N 5.810 125.988 119.914 0.440 0.000 2.282 231 V HA -0.318 3.767 4.120 -0.058 0.000 0.249 231 V C 2.237 178.543 176.094 0.354 0.000 1.057 231 V CA 2.079 64.590 62.300 0.352 0.000 1.032 231 V CB -0.927 31.078 31.823 0.303 0.000 0.645 231 V HN 0.605 nan 8.190 nan 0.000 0.447 232 F N 1.210 121.375 119.950 0.358 0.000 2.126 232 F HA -0.156 4.336 4.527 -0.058 0.000 0.299 232 F C 2.563 178.461 175.800 0.163 0.000 1.096 232 F CA 1.607 59.755 58.000 0.247 0.000 1.255 232 F CB -0.361 38.781 39.000 0.237 0.000 0.997 232 F HN -0.045 nan 8.300 nan 0.000 0.479 233 R N 0.400 120.832 120.500 -0.114 0.000 2.200 233 R HA -0.069 4.236 4.340 -0.058 0.000 0.234 233 R C 1.633 177.809 176.300 -0.208 0.000 1.127 233 R CA 1.182 57.072 56.100 -0.350 0.000 0.989 233 R CB -0.680 29.380 30.300 -0.400 0.000 0.869 233 R HN 0.394 nan 8.270 nan 0.000 0.459 234 L N -0.289 120.904 121.223 -0.049 0.000 2.857 234 L HA 0.192 4.497 4.340 -0.058 0.000 0.249 234 L C 1.920 178.870 176.870 0.134 0.000 1.172 234 L CA -0.127 54.767 54.840 0.091 0.000 0.980 234 L CB 0.159 42.323 42.059 0.174 0.000 1.299 234 L HN -0.061 nan 8.230 nan 0.000 0.535 235 K N 1.111 121.486 120.400 -0.041 0.000 2.147 235 K HA -0.150 4.135 4.320 -0.058 0.000 0.205 235 K C 1.859 178.445 176.600 -0.022 0.000 1.049 235 K CA 1.218 57.495 56.287 -0.016 0.000 0.936 235 K CB 0.219 32.680 32.500 -0.064 0.000 0.722 235 K HN 0.225 nan 8.250 nan 0.000 0.446 236 K N -0.490 119.883 120.400 -0.045 0.000 2.063 236 K HA -0.214 4.071 4.320 -0.058 0.000 0.208 236 K C 1.825 178.436 176.600 0.019 0.000 1.048 236 K CA 1.801 58.075 56.287 -0.021 0.000 0.928 236 K CB -0.295 32.197 32.500 -0.014 0.000 0.713 236 K HN 0.332 nan 8.250 nan 0.000 0.442 237 W N 1.839 123.101 121.300 -0.064 0.000 2.381 237 W HA -0.122 4.502 4.660 -0.059 0.000 0.301 237 W C 1.557 178.005 176.519 -0.119 0.000 1.205 237 W CA 1.175 58.466 57.345 -0.090 0.000 1.285 237 W CB -0.275 29.145 29.460 -0.067 0.000 1.133 237 W HN -0.084 nan 8.180 nan 0.000 0.521 238 I N 0.527 121.014 120.570 -0.139 0.000 2.163 238 I HA -0.365 3.770 4.170 -0.058 0.000 0.243 238 I C 2.525 178.334 176.117 -0.514 0.000 1.085 238 I CA 1.925 62.976 61.300 -0.416 0.000 1.347 238 I CB -0.802 37.143 38.000 -0.091 0.000 1.044 238 I HN 0.062 nan 8.210 nan 0.000 0.408 239 Q N 1.302 120.914 119.800 -0.313 0.000 2.124 239 Q HA -0.233 4.072 4.340 -0.058 0.000 0.202 239 Q C 2.099 177.894 176.000 -0.342 0.000 0.977 239 Q CA 1.744 57.373 55.803 -0.290 0.000 0.850 239 Q CB -0.239 28.403 28.738 -0.160 0.000 0.901 239 Q HN 0.337 nan 8.270 nan 0.000 0.429 240 K N -0.880 119.315 120.400 -0.342 0.000 2.057 240 K HA -0.121 4.165 4.320 -0.058 0.000 0.207 240 K C 1.808 178.146 176.600 -0.436 0.000 1.049 240 K CA 1.524 57.622 56.287 -0.316 0.000 0.931 240 K CB -0.080 32.270 32.500 -0.250 0.000 0.714 240 K HN 0.142 nan 8.250 nan 0.000 0.440 241 V N 1.709 121.200 119.914 -0.705 0.000 2.295 241 V HA -0.260 3.826 4.120 -0.058 0.000 0.246 241 V C 2.358 177.974 176.094 -0.796 0.000 1.049 241 V CA 1.822 63.628 62.300 -0.824 0.000 1.024 241 V CB -0.323 30.767 31.823 -1.223 0.000 0.648 241 V HN 0.331 nan 8.190 nan 0.000 0.447 242 I N 0.186 120.206 120.570 -0.916 0.000 2.226 242 I HA -0.230 3.905 4.170 -0.058 0.000 0.245 242 I C 2.186 178.052 176.117 -0.418 0.000 1.100 242 I CA 1.604 62.346 61.300 -0.929 0.000 1.374 242 I CB -0.513 36.932 38.000 -0.925 0.000 1.057 242 I HN 0.311 nan 8.210 nan 0.000 0.413 243 D N 0.527 120.731 120.400 -0.327 0.000 2.263 243 D HA -0.088 4.517 4.640 -0.058 0.000 0.208 243 D C 0.724 176.946 176.300 -0.130 0.000 0.971 243 D CA 0.485 54.377 54.000 -0.179 0.000 0.867 243 D CB -0.109 40.598 40.800 -0.154 0.000 0.929 243 D HN 0.363 nan 8.370 nan 0.000 0.492 244 Q N 0.000 119.693 119.800 -0.179 0.000 2.315 244 Q HA 0.000 4.305 4.340 -0.058 0.000 0.214 244 Q CA 0.000 55.742 55.803 -0.102 0.000 1.022 244 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481