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 2dc3_1_A DATA FIRST_RESID 17 DATA SEQUENCE EELSEAERKA VQAMWARLYA NCEDVGVAIL VRFFVNFPSA KQYFSQFKHM DATA SEQUENCE EDPLEMERSP QLRKHACRVM GALNTVVENL HDPDKVSSVL ALVGKAHALK DATA SEQUENCE HKVEPVYFKI LSGVILEVVA EEFASDFPPE TQRAWAKLRG LIYSHVTAAY DATA SEQUENCE KEVGWVQQVP NATTPPATLP SS 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.587 176.600 -0.021 0.000 1.382 17 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 17 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 18 E N 3.749 123.934 120.200 -0.025 0.000 2.301 18 E HA 0.372 4.725 4.350 0.004 0.000 0.275 18 E C -0.707 175.870 176.600 -0.039 0.000 1.030 18 E CA -0.672 55.711 56.400 -0.029 0.000 0.852 18 E CB 0.686 30.370 29.700 -0.026 0.000 1.060 18 E HN 0.418 nan 8.360 nan 0.000 0.401 19 L N 3.787 124.979 121.223 -0.052 0.000 2.410 19 L HA 0.094 4.436 4.340 0.004 0.000 0.273 19 L C 0.554 177.390 176.870 -0.057 0.000 1.152 19 L CA 0.324 55.123 54.840 -0.068 0.000 0.855 19 L CB 1.033 43.031 42.059 -0.101 0.000 1.129 19 L HN 0.606 nan 8.230 nan 0.000 0.463 20 S N 1.444 117.112 115.700 -0.054 0.000 2.608 20 S HA 0.088 4.560 4.470 0.004 0.000 0.261 20 S C 1.092 175.663 174.600 -0.048 0.000 1.314 20 S CA -0.098 58.075 58.200 -0.044 0.000 0.992 20 S CB 0.568 63.744 63.200 -0.040 0.000 0.935 20 S HN 0.747 nan 8.310 nan 0.000 0.564 21 E N 0.974 121.152 120.200 -0.037 0.000 2.058 21 E HA -0.189 4.164 4.350 0.004 0.000 0.194 21 E C 2.156 178.730 176.600 -0.044 0.000 0.997 21 E CA 1.327 57.706 56.400 -0.036 0.000 0.801 21 E CB -0.682 29.002 29.700 -0.026 0.000 0.746 21 E HN 0.820 nan 8.360 nan 0.000 0.450 22 A N 0.891 123.686 122.820 -0.042 0.000 1.902 22 A HA -0.243 4.079 4.320 0.004 0.000 0.217 22 A C 1.932 179.479 177.584 -0.061 0.000 1.181 22 A CA 1.795 53.805 52.037 -0.044 0.000 0.623 22 A CB -0.552 18.426 19.000 -0.036 0.000 0.818 22 A HN 0.366 nan 8.150 nan 0.000 0.443 23 E N -0.869 119.287 120.200 -0.074 0.000 2.077 23 E HA -0.207 4.145 4.350 0.004 0.000 0.193 23 E C 2.300 178.811 176.600 -0.148 0.000 0.989 23 E CA 1.235 57.570 56.400 -0.108 0.000 0.800 23 E CB -0.182 29.454 29.700 -0.106 0.000 0.746 23 E HN 0.631 nan 8.360 nan 0.000 0.452 24 R N 1.458 121.884 120.500 -0.123 0.000 2.073 24 R HA -0.158 4.185 4.340 0.004 0.000 0.234 24 R C 1.945 178.174 176.300 -0.117 0.000 1.134 24 R CA 1.616 57.636 56.100 -0.133 0.000 0.952 24 R CB 0.070 30.319 30.300 -0.085 0.000 0.850 24 R HN -0.008 nan 8.270 nan 0.000 0.433 25 K N -0.242 120.111 120.400 -0.079 0.000 2.148 25 K HA -0.037 4.285 4.320 0.004 0.000 0.204 25 K C 2.076 178.647 176.600 -0.049 0.000 1.050 25 K CA 1.062 57.317 56.287 -0.053 0.000 0.942 25 K CB -0.037 32.441 32.500 -0.037 0.000 0.724 25 K HN 0.239 nan 8.250 nan 0.000 0.446 26 A N 1.145 123.925 122.820 -0.067 0.000 1.877 26 A HA -0.124 4.199 4.320 0.004 0.000 0.216 26 A C 2.380 179.931 177.584 -0.054 0.000 1.186 26 A CA 1.373 53.382 52.037 -0.047 0.000 0.620 26 A CB -0.716 18.253 19.000 -0.052 0.000 0.822 26 A HN 0.050 nan 8.150 nan 0.000 0.443 27 V N 0.079 119.856 119.914 -0.228 0.000 2.287 27 V HA -0.347 3.775 4.120 0.004 0.000 0.248 27 V C 2.684 178.713 176.094 -0.107 0.000 1.053 27 V CA 2.366 64.400 62.300 -0.443 0.000 1.027 27 V CB -0.981 30.344 31.823 -0.829 0.000 0.646 27 V HN 0.647 nan 8.190 nan 0.000 0.447 28 Q N -0.357 119.401 119.800 -0.071 0.000 2.096 28 Q HA -0.208 4.135 4.340 0.004 0.000 0.204 28 Q C 2.407 178.497 176.000 0.149 0.000 0.982 28 Q CA 1.884 57.718 55.803 0.052 0.000 0.850 28 Q CB -0.417 28.324 28.738 0.006 0.000 0.901 28 Q HN 0.692 nan 8.270 nan 0.000 0.422 29 A N 0.538 123.414 122.820 0.092 0.000 1.898 29 A HA -0.162 4.161 4.320 0.004 0.000 0.216 29 A C 2.020 179.681 177.584 0.129 0.000 1.181 29 A CA 1.373 53.468 52.037 0.098 0.000 0.620 29 A CB -0.393 18.638 19.000 0.052 0.000 0.819 29 A HN 0.280 nan 8.150 nan 0.000 0.442 30 M N -1.834 117.846 119.600 0.134 0.000 2.200 30 M HA -0.072 4.411 4.480 0.004 0.000 0.265 30 M C 2.192 178.681 176.300 0.316 0.000 1.066 30 M CA 1.178 56.492 55.300 0.023 0.000 1.127 30 M CB -0.324 32.154 32.600 -0.202 0.000 1.379 30 M HN 0.773 nan 8.290 nan 0.000 0.420 31 W N 1.745 123.258 121.300 0.355 0.000 2.338 31 W HA -0.236 4.426 4.660 0.004 0.000 0.304 31 W C 2.173 178.856 176.519 0.273 0.000 1.212 31 W CA 1.993 59.564 57.345 0.378 0.000 1.264 31 W CB -0.264 29.357 29.460 0.267 0.000 1.142 31 W HN 0.245 nan 8.180 nan 0.000 0.512 32 A N 1.287 124.223 122.820 0.192 0.000 1.978 32 A HA -0.218 4.104 4.320 0.004 0.000 0.220 32 A C 2.016 179.621 177.584 0.035 0.000 1.170 32 A CA 1.561 53.651 52.037 0.089 0.000 0.636 32 A CB -0.806 18.284 19.000 0.150 0.000 0.810 32 A HN 0.244 nan 8.150 nan 0.000 0.448 33 R N -0.515 120.042 120.500 0.095 0.000 2.115 33 R HA -0.011 4.332 4.340 0.004 0.000 0.230 33 R C 2.001 178.313 176.300 0.020 0.000 1.111 33 R CA 1.105 57.272 56.100 0.112 0.000 0.976 33 R CB -0.732 29.736 30.300 0.280 0.000 0.870 33 R HN 0.602 nan 8.270 nan 0.000 0.445 34 L N -1.020 120.174 121.223 -0.047 0.000 2.072 34 L HA -0.145 4.197 4.340 0.004 0.000 0.205 34 L C 2.344 179.008 176.870 -0.343 0.000 1.079 34 L CA 1.036 55.746 54.840 -0.218 0.000 0.752 34 L CB -0.578 41.307 42.059 -0.290 0.000 0.906 34 L HN 0.072 nan 8.230 nan 0.000 0.436 35 Y N 0.924 120.854 120.300 -0.616 0.000 2.421 35 Y HA -0.177 4.376 4.550 0.004 0.000 0.292 35 Y C 2.399 178.177 175.900 -0.203 0.000 1.136 35 Y CA 0.799 58.619 58.100 -0.467 0.000 1.255 35 Y CB -0.131 38.054 38.460 -0.459 0.000 0.991 35 Y HN 0.117 nan 8.280 nan 0.000 0.552 36 A N -0.170 122.564 122.820 -0.144 0.000 2.125 36 A HA -0.148 4.175 4.320 0.004 0.000 0.219 36 A C 0.988 178.462 177.584 -0.183 0.000 1.156 36 A CA 1.474 53.434 52.037 -0.128 0.000 0.671 36 A CB -0.629 18.344 19.000 -0.046 0.000 0.794 36 A HN 0.613 nan 8.150 nan 0.000 0.459 37 N N -0.893 117.678 118.700 -0.214 0.000 2.660 37 N HA 0.174 4.917 4.740 0.004 0.000 0.316 37 N C 0.902 176.267 175.510 -0.241 0.000 1.774 37 N CA 0.241 53.172 53.050 -0.198 0.000 0.946 37 N CB 0.384 38.779 38.487 -0.153 0.000 1.322 37 N HN 0.536 nan 8.380 nan 0.000 0.492 38 C N -1.083 118.002 119.300 -0.358 0.000 2.398 38 C HA -0.161 4.302 4.460 0.004 0.000 0.276 38 C C 2.282 177.154 174.990 -0.197 0.000 1.222 38 C CA 0.943 59.730 59.018 -0.384 0.000 1.746 38 C CB -0.734 26.599 27.740 -0.678 0.000 2.039 38 C HN 0.601 nan 8.230 nan 0.000 0.470 39 E N 1.104 121.206 120.200 -0.162 0.000 2.072 39 E HA -0.160 4.193 4.350 0.004 0.000 0.190 39 E C 1.689 178.238 176.600 -0.086 0.000 0.982 39 E CA 1.389 57.732 56.400 -0.095 0.000 0.803 39 E CB -0.189 29.466 29.700 -0.076 0.000 0.755 39 E HN 0.555 nan 8.360 nan 0.000 0.453 40 D N -0.055 120.285 120.400 -0.100 0.000 2.149 40 D HA -0.145 4.497 4.640 0.004 0.000 0.198 40 D C 1.964 178.209 176.300 -0.092 0.000 0.990 40 D CA 0.947 54.893 54.000 -0.090 0.000 0.839 40 D CB -0.076 40.665 40.800 -0.098 0.000 0.948 40 D HN 0.103 nan 8.370 nan 0.000 0.460 41 V N 0.541 120.389 119.914 -0.111 0.000 2.323 41 V HA -0.089 4.034 4.120 0.004 0.000 0.244 41 V C 2.528 178.583 176.094 -0.064 0.000 1.041 41 V CA 1.923 64.160 62.300 -0.106 0.000 1.025 41 V CB -0.924 30.811 31.823 -0.146 0.000 0.656 41 V HN 0.236 nan 8.190 nan 0.000 0.451 42 G N -0.201 108.570 108.800 -0.049 0.000 2.418 42 G HA2 -0.199 3.763 3.960 0.004 0.000 0.217 42 G HA3 -0.199 3.763 3.960 0.004 0.000 0.217 42 G C 1.669 176.560 174.900 -0.016 0.000 1.158 42 G CA 1.259 46.352 45.100 -0.011 0.000 0.771 42 G HN 0.370 nan 8.290 nan 0.000 0.545 43 V N 1.451 121.348 119.914 -0.029 0.000 2.358 43 V HA -0.101 4.022 4.120 0.004 0.000 0.246 43 V C 3.312 179.391 176.094 -0.025 0.000 1.047 43 V CA 1.917 64.201 62.300 -0.027 0.000 1.035 43 V CB -0.765 31.032 31.823 -0.043 0.000 0.658 43 V HN 0.473 nan 8.190 nan 0.000 0.452 44 A N -0.058 122.739 122.820 -0.038 0.000 1.902 44 A HA -0.188 4.135 4.320 0.004 0.000 0.217 44 A C 2.183 179.754 177.584 -0.021 0.000 1.181 44 A CA 1.948 53.962 52.037 -0.037 0.000 0.623 44 A CB -0.526 18.438 19.000 -0.060 0.000 0.818 44 A HN 0.506 nan 8.150 nan 0.000 0.443 45 I N -0.404 120.152 120.570 -0.023 0.000 2.142 45 I HA -0.269 3.903 4.170 0.004 0.000 0.240 45 I C 2.444 178.557 176.117 -0.007 0.000 1.078 45 I CA 1.288 62.577 61.300 -0.019 0.000 1.343 45 I CB -0.359 37.625 38.000 -0.027 0.000 1.046 45 I HN 0.298 nan 8.210 nan 0.000 0.405 46 L N -0.152 121.065 121.223 -0.010 0.000 2.046 46 L HA -0.189 4.153 4.340 0.004 0.000 0.208 46 L C 2.620 179.530 176.870 0.066 0.000 1.077 46 L CA 1.017 55.849 54.840 -0.014 0.000 0.747 46 L CB -0.648 41.464 42.059 0.088 0.000 0.896 46 L HN 0.100 nan 8.230 nan 0.000 0.432 47 V N 0.035 120.003 119.914 0.089 0.000 2.287 47 V HA -0.329 3.793 4.120 0.004 0.000 0.248 47 V C 2.689 178.842 176.094 0.098 0.000 1.053 47 V CA 2.097 64.460 62.300 0.104 0.000 1.027 47 V CB -0.692 31.148 31.823 0.027 0.000 0.646 47 V HN 0.462 nan 8.190 nan 0.000 0.447 48 R N -0.679 119.864 120.500 0.071 0.000 2.081 48 R HA -0.214 4.128 4.340 0.004 0.000 0.235 48 R C 2.250 178.640 176.300 0.150 0.000 1.131 48 R CA 2.059 58.206 56.100 0.079 0.000 0.960 48 R CB -0.433 29.902 30.300 0.058 0.000 0.856 48 R HN 0.475 nan 8.270 nan 0.000 0.436 49 F N 0.476 120.404 119.950 -0.036 0.000 2.075 49 F HA -0.153 4.377 4.527 0.004 0.000 0.297 49 F C 1.478 177.316 175.800 0.063 0.000 1.113 49 F CA 1.450 59.437 58.000 -0.021 0.000 1.218 49 F CB -0.517 38.309 39.000 -0.290 0.000 0.984 49 F HN -0.048 nan 8.300 nan 0.000 0.472 50 F N -0.082 119.858 119.950 -0.017 0.000 2.186 50 F HA -0.096 4.433 4.527 0.004 0.000 0.299 50 F C 2.453 178.199 175.800 -0.090 0.000 1.090 50 F CA 1.133 59.047 58.000 -0.143 0.000 1.307 50 F CB -1.418 37.571 39.000 -0.018 0.000 1.019 50 F HN -0.179 nan 8.300 nan 0.000 0.489 51 V N 0.299 120.280 119.914 0.112 0.000 2.343 51 V HA -0.271 3.851 4.120 0.004 0.000 0.247 51 V C 2.148 178.197 176.094 -0.075 0.000 1.051 51 V CA 1.921 64.235 62.300 0.024 0.000 1.036 51 V CB -0.546 31.285 31.823 0.013 0.000 0.654 51 V HN 0.389 nan 8.190 nan 0.000 0.451 52 N N -0.929 117.690 118.700 -0.136 0.000 2.354 52 N HA -0.002 4.741 4.740 0.004 0.000 0.179 52 N C 0.065 175.059 175.510 -0.861 0.000 1.021 52 N CA 0.942 53.727 53.050 -0.442 0.000 0.887 52 N CB 0.210 38.447 38.487 -0.417 0.000 0.974 52 N HN 0.446 nan 8.380 nan 0.000 0.437 53 F N -0.100 119.800 119.950 -0.083 0.000 2.622 53 F HA 0.372 4.901 4.527 0.004 0.000 0.338 53 F C -1.889 173.858 175.800 -0.089 0.000 1.334 53 F CA -1.873 56.076 58.000 -0.085 0.000 1.179 53 F CB 1.776 40.694 39.000 -0.137 0.000 1.471 53 F HN -0.181 nan 8.300 nan 0.000 0.576 54 P HA -0.191 nan 4.420 nan 0.000 0.219 54 P C 1.783 179.109 177.300 0.044 0.000 1.146 54 P CA 1.611 64.744 63.100 0.054 0.000 0.808 54 P CB 0.088 31.801 31.700 0.022 0.000 0.779 55 S N -0.291 115.463 115.700 0.091 0.000 2.419 55 S HA -0.149 4.324 4.470 0.004 0.000 0.235 55 S C 2.032 176.576 174.600 -0.094 0.000 1.019 55 S CA 1.143 59.385 58.200 0.070 0.000 0.982 55 S CB -1.377 61.964 63.200 0.235 0.000 0.789 55 S HN 0.154 nan 8.310 nan 0.000 0.490 56 A N 1.973 124.693 122.820 -0.166 0.000 2.121 56 A HA 0.036 4.359 4.320 0.004 0.000 0.218 56 A C 2.128 179.793 177.584 0.134 0.000 1.154 56 A CA 1.085 52.909 52.037 -0.355 0.000 0.679 56 A CB -0.479 18.236 19.000 -0.475 0.000 0.795 56 A HN 0.622 nan 8.150 nan 0.000 0.458 57 K N 0.220 120.632 120.400 0.019 0.000 2.439 57 K HA -0.159 4.164 4.320 0.004 0.000 0.197 57 K C 2.046 178.490 176.600 -0.261 0.000 1.041 57 K CA 1.062 57.225 56.287 -0.207 0.000 0.970 57 K CB -0.141 32.190 32.500 -0.283 0.000 0.773 57 K HN 0.874 nan 8.250 nan 0.000 0.479 58 Q N 0.040 119.643 119.800 -0.329 0.000 2.248 58 Q HA -0.215 4.128 4.340 0.004 0.000 0.208 58 Q C 0.882 176.577 176.000 -0.509 0.000 0.984 58 Q CA 1.639 57.166 55.803 -0.461 0.000 0.875 58 Q CB -0.452 27.947 28.738 -0.564 0.000 0.910 58 Q HN 0.425 nan 8.270 nan 0.000 0.433 59 Y N -0.612 119.549 120.300 -0.232 0.000 2.544 59 Y HA 0.191 4.744 4.550 0.004 0.000 0.286 59 Y C 0.003 175.471 175.900 -0.721 0.000 1.141 59 Y CA -0.102 57.736 58.100 -0.437 0.000 1.299 59 Y CB 0.408 38.546 38.460 -0.537 0.000 1.030 59 Y HN 0.008 nan 8.280 nan 0.000 0.543 60 F N -0.199 119.499 119.950 -0.420 0.000 2.359 60 F HA 0.235 4.764 4.527 0.005 0.000 0.369 60 F C 1.302 176.727 175.800 -0.626 0.000 1.084 60 F CA -0.982 56.624 58.000 -0.656 0.000 1.096 60 F CB 0.952 39.072 39.000 -1.467 0.000 1.335 60 F HN -0.128 nan 8.300 nan 0.000 0.457 61 S N 0.833 116.393 115.700 -0.233 0.000 2.419 61 S HA -0.223 4.250 4.470 0.004 0.000 0.235 61 S C 1.326 175.852 174.600 -0.122 0.000 1.019 61 S CA 1.203 59.301 58.200 -0.169 0.000 0.982 61 S CB -0.214 62.932 63.200 -0.090 0.000 0.789 61 S HN 0.734 nan 8.310 nan 0.000 0.490 62 Q N -0.045 119.708 119.800 -0.078 0.000 2.392 62 Q HA 0.222 4.565 4.340 0.004 0.000 0.203 62 Q C 0.615 176.688 176.000 0.123 0.000 0.917 62 Q CA 0.517 56.347 55.803 0.045 0.000 0.939 62 Q CB 0.084 28.895 28.738 0.122 0.000 1.063 62 Q HN 0.975 nan 8.270 nan 0.000 0.516 63 F N -2.139 117.777 119.950 -0.058 0.000 2.825 63 F HA 0.334 4.863 4.527 0.004 0.000 0.322 63 F C 1.145 176.836 175.800 -0.183 0.000 1.127 63 F CA -0.772 57.156 58.000 -0.120 0.000 1.164 63 F CB -0.061 38.829 39.000 -0.182 0.000 1.101 63 F HN -0.206 nan 8.300 nan 0.000 0.529 64 K N -0.241 119.950 120.400 -0.349 0.000 2.360 64 K HA -0.122 4.200 4.320 0.004 0.000 0.201 64 K C 0.659 177.039 176.600 -0.367 0.000 1.046 64 K CA 1.692 57.723 56.287 -0.426 0.000 0.945 64 K CB -0.639 31.552 32.500 -0.516 0.000 0.750 64 K HN 0.438 nan 8.250 nan 0.000 0.464 65 H N 0.120 119.170 119.070 -0.033 0.000 2.648 65 H HA 0.256 4.815 4.556 0.004 0.000 0.265 65 H C 0.420 175.751 175.328 0.004 0.000 0.961 65 H CA -0.103 55.935 56.048 -0.015 0.000 1.185 65 H CB 0.164 29.919 29.762 -0.013 0.000 1.449 65 H HN 0.151 nan 8.280 nan 0.000 0.523 66 M N 1.026 120.701 119.600 0.124 0.000 2.248 66 M HA -0.019 4.464 4.480 0.004 0.000 0.345 66 M C 0.804 177.136 176.300 0.053 0.000 1.243 66 M CA 1.003 56.353 55.300 0.083 0.000 1.090 66 M CB 0.981 33.626 32.600 0.075 0.000 1.683 66 M HN 0.218 nan 8.290 nan 0.000 0.450 67 E N 0.284 120.506 120.200 0.036 0.000 2.391 67 E HA 0.022 4.375 4.350 0.004 0.000 0.206 67 E C -0.334 176.272 176.600 0.010 0.000 0.851 67 E CA -0.035 56.379 56.400 0.023 0.000 1.059 67 E CB 0.561 30.273 29.700 0.020 0.000 1.065 67 E HN 0.599 nan 8.360 nan 0.000 0.512 68 D N 2.131 122.534 120.400 0.005 0.000 2.317 68 D HA 0.033 4.676 4.640 0.004 0.000 0.252 68 D C -1.571 174.721 176.300 -0.012 0.000 1.174 68 D CA -2.322 51.675 54.000 -0.005 0.000 0.866 68 D CB 1.465 42.261 40.800 -0.007 0.000 1.127 68 D HN -0.148 nan 8.370 nan 0.000 0.467 69 P HA -0.124 nan 4.420 nan 0.000 0.219 69 P C 1.733 179.014 177.300 -0.031 0.000 1.146 69 P CA 0.770 63.859 63.100 -0.018 0.000 0.808 69 P CB 0.358 32.051 31.700 -0.012 0.000 0.779 70 L N -0.334 120.873 121.223 -0.027 0.000 2.141 70 L HA -0.118 4.225 4.340 0.004 0.000 0.209 70 L C 2.792 179.640 176.870 -0.036 0.000 1.094 70 L CA 1.421 56.243 54.840 -0.030 0.000 0.763 70 L CB -0.833 41.212 42.059 -0.024 0.000 0.908 70 L HN 0.038 nan 8.230 nan 0.000 0.437 71 E N 0.324 120.504 120.200 -0.033 0.000 2.072 71 E HA -0.188 4.165 4.350 0.004 0.000 0.190 71 E C 2.390 178.949 176.600 -0.068 0.000 0.982 71 E CA 0.791 57.169 56.400 -0.036 0.000 0.803 71 E CB 0.039 29.728 29.700 -0.018 0.000 0.755 71 E HN 0.389 nan 8.360 nan 0.000 0.453 72 M N 0.529 120.074 119.600 -0.090 0.000 2.108 72 M HA -0.204 4.278 4.480 0.004 0.000 0.261 72 M C 1.986 178.174 176.300 -0.187 0.000 1.066 72 M CA 1.593 56.782 55.300 -0.185 0.000 1.107 72 M CB -0.244 32.263 32.600 -0.155 0.000 1.356 72 M HN 0.099 nan 8.290 nan 0.000 0.406 73 E N -0.150 119.985 120.200 -0.109 0.000 2.209 73 E HA -0.178 4.175 4.350 0.004 0.000 0.196 73 E C 1.715 178.264 176.600 -0.084 0.000 0.993 73 E CA 0.863 57.210 56.400 -0.088 0.000 0.819 73 E CB -0.033 29.631 29.700 -0.060 0.000 0.745 73 E HN 0.510 nan 8.360 nan 0.000 0.477 74 R N 0.327 120.780 120.500 -0.079 0.000 2.362 74 R HA 0.120 4.463 4.340 0.004 0.000 0.227 74 R C 0.665 176.931 176.300 -0.056 0.000 0.905 74 R CA -0.108 55.958 56.100 -0.056 0.000 1.067 74 R CB 0.617 30.894 30.300 -0.038 0.000 1.078 74 R HN -0.125 nan 8.270 nan 0.000 0.516 75 S N 1.992 117.632 115.700 -0.099 0.000 2.465 75 S HA 0.108 4.580 4.470 0.004 0.000 0.280 75 S C -1.712 172.863 174.600 -0.042 0.000 1.232 75 S CA -1.495 56.657 58.200 -0.080 0.000 1.066 75 S CB 0.960 64.038 63.200 -0.203 0.000 0.929 75 S HN -0.073 nan 8.310 nan 0.000 0.494 76 P HA -0.153 nan 4.420 nan 0.000 0.215 76 P C 1.483 178.837 177.300 0.089 0.000 1.153 76 P CA 0.974 64.102 63.100 0.045 0.000 0.853 76 P CB 0.095 31.828 31.700 0.055 0.000 0.788 77 Q N -0.503 119.389 119.800 0.153 0.000 2.084 77 Q HA -0.173 4.170 4.340 0.004 0.000 0.202 77 Q C 2.084 178.244 176.000 0.267 0.000 0.978 77 Q CA 1.170 57.133 55.803 0.265 0.000 0.844 77 Q CB -0.690 28.276 28.738 0.380 0.000 0.898 77 Q HN 0.183 nan 8.270 nan 0.000 0.426 78 L N 0.344 121.579 121.223 0.020 0.000 2.017 78 L HA -0.211 4.132 4.340 0.004 0.000 0.208 78 L C 2.461 179.321 176.870 -0.017 0.000 1.073 78 L CA 1.470 56.161 54.840 -0.250 0.000 0.745 78 L CB -0.131 41.430 42.059 -0.830 0.000 0.894 78 L HN 0.158 nan 8.230 nan 0.000 0.432 79 R N -0.338 120.149 120.500 -0.022 0.000 2.096 79 R HA -0.152 4.191 4.340 0.004 0.000 0.235 79 R C 2.324 178.666 176.300 0.071 0.000 1.127 79 R CA 1.513 57.620 56.100 0.012 0.000 0.968 79 R CB -0.243 30.053 30.300 -0.007 0.000 0.861 79 R HN 0.376 nan 8.270 nan 0.000 0.440 80 K N -0.375 120.094 120.400 0.115 0.000 2.057 80 K HA -0.191 4.131 4.320 0.004 0.000 0.207 80 K C 2.104 178.827 176.600 0.204 0.000 1.049 80 K CA 1.212 57.588 56.287 0.147 0.000 0.931 80 K CB -0.306 32.293 32.500 0.165 0.000 0.714 80 K HN 0.405 nan 8.250 nan 0.000 0.440 81 H N 0.402 119.572 119.070 0.167 0.000 2.387 81 H HA -0.062 4.496 4.556 0.003 0.000 0.299 81 H C 1.898 177.319 175.328 0.155 0.000 1.090 81 H CA 1.277 57.452 56.048 0.212 0.000 1.332 81 H CB 0.255 30.207 29.762 0.318 0.000 1.386 81 H HN 0.208 nan 8.280 nan 0.000 0.516 82 A N 0.511 123.390 122.820 0.098 0.000 1.883 82 A HA -0.199 4.124 4.320 0.004 0.000 0.217 82 A C 2.884 180.478 177.584 0.016 0.000 1.186 82 A CA 1.563 53.612 52.037 0.019 0.000 0.624 82 A CB -1.257 17.757 19.000 0.024 0.000 0.822 82 A HN 0.616 nan 8.150 nan 0.000 0.444 83 C N -0.904 118.421 119.300 0.042 0.000 2.413 83 C HA -0.076 4.387 4.460 0.004 0.000 0.276 83 C C 2.890 177.934 174.990 0.089 0.000 1.236 83 C CA 1.041 60.093 59.018 0.057 0.000 1.735 83 C CB -1.239 26.534 27.740 0.055 0.000 2.031 83 C HN 0.522 nan 8.230 nan 0.000 0.474 84 R N 0.702 121.247 120.500 0.076 0.000 2.081 84 R HA -0.058 4.285 4.340 0.004 0.000 0.235 84 R C 2.141 178.474 176.300 0.055 0.000 1.131 84 R CA 0.988 57.141 56.100 0.089 0.000 0.960 84 R CB -1.300 29.074 30.300 0.124 0.000 0.856 84 R HN 0.456 nan 8.270 nan 0.000 0.436 85 V N 1.519 121.394 119.914 -0.065 0.000 2.287 85 V HA -0.273 3.850 4.120 0.004 0.000 0.248 85 V C 2.532 178.697 176.094 0.119 0.000 1.053 85 V CA 1.672 63.940 62.300 -0.054 0.000 1.027 85 V CB -0.412 31.296 31.823 -0.193 0.000 0.646 85 V HN 0.189 nan 8.190 nan 0.000 0.447 86 M N 0.268 119.984 119.600 0.194 0.000 2.159 86 M HA -0.079 4.404 4.480 0.004 0.000 0.263 86 M C 2.338 178.938 176.300 0.499 0.000 1.063 86 M CA 2.057 57.611 55.300 0.424 0.000 1.110 86 M CB -1.869 30.927 32.600 0.326 0.000 1.374 86 M HN 0.455 nan 8.290 nan 0.000 0.411 87 G N -0.002 109.006 108.800 0.348 0.000 2.421 87 G HA2 -0.082 3.881 3.960 0.004 0.000 0.216 87 G HA3 -0.082 3.881 3.960 0.004 0.000 0.216 87 G C 1.688 176.674 174.900 0.143 0.000 1.171 87 G CA 1.306 46.572 45.100 0.277 0.000 0.775 87 G HN 0.535 nan 8.290 nan 0.000 0.543 88 A N 0.622 123.508 122.820 0.111 0.000 1.877 88 A HA 0.080 4.403 4.320 0.004 0.000 0.216 88 A C 2.453 180.018 177.584 -0.031 0.000 1.186 88 A CA 1.346 53.409 52.037 0.045 0.000 0.620 88 A CB -0.487 18.550 19.000 0.061 0.000 0.822 88 A HN 0.344 nan 8.150 nan 0.000 0.443 89 L N -0.513 120.690 121.223 -0.033 0.000 2.083 89 L HA -0.211 4.132 4.340 0.004 0.000 0.209 89 L C 2.499 179.098 176.870 -0.452 0.000 1.083 89 L CA 1.624 56.309 54.840 -0.259 0.000 0.752 89 L CB -0.636 41.255 42.059 -0.280 0.000 0.899 89 L HN 0.542 nan 8.230 nan 0.000 0.433 90 N N -0.303 118.331 118.700 -0.110 0.000 2.120 90 N HA -0.173 4.570 4.740 0.004 0.000 0.188 90 N C 1.677 177.069 175.510 -0.198 0.000 1.024 90 N CA 1.918 54.907 53.050 -0.102 0.000 0.852 90 N CB -0.012 38.367 38.487 -0.179 0.000 1.003 90 N HN 0.115 nan 8.380 nan 0.000 0.424 91 T N -0.492 113.979 114.554 -0.139 0.000 2.746 91 T HA -0.081 4.272 4.350 0.004 0.000 0.267 91 T C 1.924 176.526 174.700 -0.164 0.000 1.039 91 T CA 1.211 63.241 62.100 -0.116 0.000 1.142 91 T CB -0.365 68.461 68.868 -0.070 0.000 0.866 91 T HN 0.022 nan 8.240 nan 0.000 0.444 92 V N 1.100 120.882 119.914 -0.220 0.000 2.261 92 V HA -0.146 3.977 4.120 0.004 0.000 0.246 92 V C 2.660 178.581 176.094 -0.288 0.000 1.047 92 V CA 1.422 63.568 62.300 -0.257 0.000 1.015 92 V CB -0.691 30.964 31.823 -0.281 0.000 0.642 92 V HN 0.304 nan 8.190 nan 0.000 0.446 93 V N -0.251 119.421 119.914 -0.403 0.000 2.358 93 V HA -0.225 3.897 4.120 0.004 0.000 0.246 93 V C 2.396 178.365 176.094 -0.208 0.000 1.047 93 V CA 1.887 63.942 62.300 -0.408 0.000 1.035 93 V CB -0.651 30.711 31.823 -0.767 0.000 0.658 93 V HN 0.608 nan 8.190 nan 0.000 0.452 94 E N 0.186 120.295 120.200 -0.150 0.000 2.268 94 E HA -0.133 4.220 4.350 0.004 0.000 0.195 94 E C 1.052 177.677 176.600 0.042 0.000 0.995 94 E CA 0.706 57.086 56.400 -0.033 0.000 0.836 94 E CB -0.099 29.584 29.700 -0.028 0.000 0.763 94 E HN 0.591 nan 8.360 nan 0.000 0.491 95 N N 0.318 118.993 118.700 -0.042 0.000 2.234 95 N HA 0.107 4.850 4.740 0.004 0.000 0.227 95 N C 1.220 176.595 175.510 -0.226 0.000 1.151 95 N CA 0.007 52.990 53.050 -0.111 0.000 0.865 95 N CB 0.636 39.024 38.487 -0.165 0.000 1.066 95 N HN 0.146 nan 8.380 nan 0.000 0.515 96 L N 0.424 121.582 121.223 -0.108 0.000 2.265 96 L HA -0.178 4.164 4.340 0.004 0.000 0.215 96 L C 2.060 178.865 176.870 -0.109 0.000 1.117 96 L CA 1.268 56.028 54.840 -0.133 0.000 0.782 96 L CB -0.473 41.513 42.059 -0.122 0.000 0.914 96 L HN 0.365 nan 8.230 nan 0.000 0.441 97 H N -3.068 115.950 119.070 -0.086 0.000 2.559 97 H HA -0.010 4.549 4.556 0.004 0.000 0.273 97 H C 0.428 175.722 175.328 -0.058 0.000 1.000 97 H CA 0.423 56.431 56.048 -0.066 0.000 1.195 97 H CB -0.203 29.526 29.762 -0.055 0.000 1.368 97 H HN 0.089 nan 8.280 nan 0.000 0.592 98 D N 0.508 120.537 120.400 -0.618 0.000 2.456 98 D HA 0.157 4.800 4.640 0.004 0.000 0.287 98 D C -1.851 174.291 176.300 -0.264 0.000 1.186 98 D CA -2.779 50.946 54.000 -0.458 0.000 0.916 98 D CB 1.065 41.495 40.800 -0.618 0.000 1.029 98 D HN 0.034 nan 8.370 nan 0.000 0.498 99 P HA -0.115 nan 4.420 nan 0.000 0.216 99 P C 0.771 178.011 177.300 -0.100 0.000 1.150 99 P CA 0.968 64.000 63.100 -0.112 0.000 0.843 99 P CB 0.490 32.156 31.700 -0.058 0.000 0.787 100 D N -0.736 119.608 120.400 -0.093 0.000 2.178 100 D HA -0.143 4.499 4.640 0.004 0.000 0.202 100 D C 1.895 178.138 176.300 -0.095 0.000 0.974 100 D CA 1.163 55.120 54.000 -0.072 0.000 0.841 100 D CB -0.394 40.371 40.800 -0.057 0.000 0.953 100 D HN 0.124 nan 8.370 nan 0.000 0.478 101 K N 0.857 121.179 120.400 -0.131 0.000 2.062 101 K HA -0.038 4.284 4.320 0.004 0.000 0.205 101 K C 1.850 178.351 176.600 -0.165 0.000 1.051 101 K CA 0.672 56.877 56.287 -0.136 0.000 0.941 101 K CB -0.510 31.895 32.500 -0.158 0.000 0.719 101 K HN -0.065 nan 8.250 nan 0.000 0.440 102 V N 0.739 120.527 119.914 -0.210 0.000 2.287 102 V HA -0.272 3.850 4.120 0.004 0.000 0.248 102 V C 2.188 178.073 176.094 -0.348 0.000 1.053 102 V CA 2.235 64.364 62.300 -0.285 0.000 1.027 102 V CB -0.656 30.977 31.823 -0.316 0.000 0.646 102 V HN 0.353 nan 8.190 nan 0.000 0.447 103 S N -0.118 115.427 115.700 -0.260 0.000 2.356 103 S HA -0.187 4.286 4.470 0.004 0.000 0.223 103 S C 2.226 176.768 174.600 -0.097 0.000 1.032 103 S CA 1.678 59.787 58.200 -0.152 0.000 1.005 103 S CB -0.320 62.899 63.200 0.032 0.000 0.867 103 S HN 0.628 nan 8.310 nan 0.000 0.449 104 S N 1.204 116.851 115.700 -0.088 0.000 2.359 104 S HA -0.093 4.380 4.470 0.004 0.000 0.224 104 S C 2.036 176.595 174.600 -0.068 0.000 1.035 104 S CA 1.272 59.434 58.200 -0.063 0.000 1.018 104 S CB -0.492 62.674 63.200 -0.057 0.000 0.876 104 S HN 0.323 nan 8.310 nan 0.000 0.448 105 V N 1.955 121.810 119.914 -0.097 0.000 2.307 105 V HA -0.122 4.000 4.120 0.004 0.000 0.245 105 V C 2.170 178.217 176.094 -0.079 0.000 1.045 105 V CA 1.534 63.784 62.300 -0.084 0.000 1.024 105 V CB -0.688 31.071 31.823 -0.107 0.000 0.651 105 V HN 0.406 nan 8.190 nan 0.000 0.449 106 L N -0.053 121.091 121.223 -0.131 0.000 2.141 106 L HA -0.084 4.258 4.340 0.004 0.000 0.209 106 L C 2.669 179.501 176.870 -0.063 0.000 1.094 106 L CA 1.204 55.977 54.840 -0.113 0.000 0.763 106 L CB -0.727 41.224 42.059 -0.181 0.000 0.908 106 L HN 0.352 nan 8.230 nan 0.000 0.437 107 A N 0.340 123.133 122.820 -0.045 0.000 1.902 107 A HA -0.156 4.167 4.320 0.004 0.000 0.217 107 A C 2.246 179.816 177.584 -0.023 0.000 1.181 107 A CA 1.341 53.362 52.037 -0.026 0.000 0.623 107 A CB -0.617 18.373 19.000 -0.017 0.000 0.818 107 A HN 0.333 nan 8.150 nan 0.000 0.443 108 L N -0.585 120.630 121.223 -0.014 0.000 2.017 108 L HA -0.177 4.166 4.340 0.004 0.000 0.208 108 L C 2.558 179.458 176.870 0.051 0.000 1.073 108 L CA 1.242 56.087 54.840 0.008 0.000 0.745 108 L CB -0.660 41.406 42.059 0.012 0.000 0.894 108 L HN 0.246 nan 8.230 nan 0.000 0.432 109 V N 0.204 120.160 119.914 0.070 0.000 2.295 109 V HA -0.235 3.887 4.120 0.004 0.000 0.246 109 V C 2.616 178.825 176.094 0.190 0.000 1.049 109 V CA 2.100 64.506 62.300 0.177 0.000 1.024 109 V CB -1.345 30.541 31.823 0.105 0.000 0.648 109 V HN 0.584 nan 8.190 nan 0.000 0.447 110 G N -0.301 108.502 108.800 0.005 0.000 2.421 110 G HA2 -0.240 3.723 3.960 0.004 0.000 0.216 110 G HA3 -0.240 3.723 3.960 0.004 0.000 0.216 110 G C 1.652 176.491 174.900 -0.102 0.000 1.171 110 G CA 0.854 45.920 45.100 -0.056 0.000 0.775 110 G HN 0.481 nan 8.290 nan 0.000 0.543 111 K N 0.609 120.956 120.400 -0.089 0.000 2.097 111 K HA 0.046 4.369 4.320 0.004 0.000 0.206 111 K C 2.925 179.448 176.600 -0.128 0.000 1.049 111 K CA 0.950 57.154 56.287 -0.139 0.000 0.933 111 K CB -0.202 32.249 32.500 -0.082 0.000 0.717 111 K HN 0.276 nan 8.250 nan 0.000 0.442 112 A N 1.059 123.854 122.820 -0.042 0.000 1.902 112 A HA -0.180 4.143 4.320 0.004 0.000 0.217 112 A C 1.680 179.148 177.584 -0.193 0.000 1.181 112 A CA 1.515 53.482 52.037 -0.117 0.000 0.623 112 A CB -0.662 18.320 19.000 -0.031 0.000 0.818 112 A HN 0.289 nan 8.150 nan 0.000 0.443 113 H N -0.539 118.538 119.070 0.012 0.000 2.428 113 H HA 0.200 4.759 4.556 0.005 0.000 0.296 113 H C 2.374 177.657 175.328 -0.075 0.000 1.062 113 H CA 1.243 57.392 56.048 0.168 0.000 1.350 113 H CB -0.131 29.923 29.762 0.487 0.000 1.403 113 H HN 0.513 nan 8.280 nan 0.000 0.533 114 A N 0.326 122.907 122.820 -0.398 0.000 1.873 114 A HA -0.050 4.272 4.320 0.004 0.000 0.215 114 A C 2.121 179.649 177.584 -0.094 0.000 1.186 114 A CA 1.279 52.906 52.037 -0.684 0.000 0.616 114 A CB -0.429 17.876 19.000 -1.158 0.000 0.823 114 A HN 0.326 nan 8.150 nan 0.000 0.442 115 L N -1.799 119.342 121.223 -0.136 0.000 2.316 115 L HA 0.099 4.442 4.340 0.004 0.000 0.207 115 L C 2.498 179.312 176.870 -0.094 0.000 1.070 115 L CA 1.155 55.956 54.840 -0.065 0.000 0.820 115 L CB -0.218 41.791 42.059 -0.084 0.000 0.992 115 L HN 0.359 nan 8.230 nan 0.000 0.466 116 K N -0.684 119.577 120.400 -0.232 0.000 2.078 116 K HA -0.050 4.273 4.320 0.004 0.000 0.203 116 K C 2.085 178.520 176.600 -0.275 0.000 1.043 116 K CA 0.747 56.835 56.287 -0.332 0.000 0.960 116 K CB 0.191 32.332 32.500 -0.598 0.000 0.761 116 K HN 0.273 nan 8.250 nan 0.000 0.448 117 H N 0.655 119.678 119.070 -0.078 0.000 2.562 117 H HA 0.158 4.717 4.556 0.005 0.000 0.267 117 H C 0.053 175.395 175.328 0.024 0.000 0.959 117 H CA 0.493 56.486 56.048 -0.092 0.000 1.204 117 H CB 0.349 29.960 29.762 -0.251 0.000 1.430 117 H HN 0.158 nan 8.280 nan 0.000 0.545 118 K N 0.478 120.998 120.400 0.199 0.000 3.035 118 K HA -0.123 4.200 4.320 0.004 0.000 0.262 118 K C -0.523 176.335 176.600 0.431 0.000 1.024 118 K CA 0.189 56.719 56.287 0.405 0.000 0.748 118 K CB -1.672 31.058 32.500 0.383 0.000 1.247 118 K HN -0.005 nan 8.250 nan 0.000 0.482 119 V N 2.086 122.082 119.914 0.137 0.000 2.508 119 V HA -0.004 4.119 4.120 0.004 0.000 0.281 119 V C 1.134 177.380 176.094 0.253 0.000 1.041 119 V CA -0.115 62.138 62.300 -0.080 0.000 1.016 119 V CB 1.034 32.810 31.823 -0.079 0.000 0.984 119 V HN 0.141 nan 8.190 nan 0.000 0.478 120 E N 6.969 127.477 120.200 0.513 0.000 2.465 120 E HA 0.013 4.366 4.350 0.004 0.000 0.260 120 E C -1.552 175.114 176.600 0.109 0.000 0.980 120 E CA -1.374 55.263 56.400 0.396 0.000 0.927 120 E CB 0.863 30.829 29.700 0.444 0.000 0.934 120 E HN 0.426 nan 8.360 nan 0.000 0.459 121 P HA -0.155 nan 4.420 nan 0.000 0.219 121 P C 1.497 178.817 177.300 0.032 0.000 1.146 121 P CA 0.505 63.444 63.100 -0.269 0.000 0.808 121 P CB 0.213 31.582 31.700 -0.552 0.000 0.779 122 V N -1.297 118.579 119.914 -0.063 0.000 2.453 122 V HA -0.289 3.834 4.120 0.004 0.000 0.252 122 V C 1.780 177.762 176.094 -0.186 0.000 1.068 122 V CA 1.957 64.154 62.300 -0.171 0.000 1.070 122 V CB -1.150 30.487 31.823 -0.310 0.000 0.664 122 V HN 0.046 nan 8.190 nan 0.000 0.461 123 Y N -0.905 119.463 120.300 0.114 0.000 2.314 123 Y HA -0.028 4.524 4.550 0.004 0.000 0.293 123 Y C 2.093 177.943 175.900 -0.084 0.000 1.129 123 Y CA 1.480 59.647 58.100 0.112 0.000 1.201 123 Y CB -0.791 37.815 38.460 0.244 0.000 0.999 123 Y HN 0.316 nan 8.280 nan 0.000 0.541 124 F N 0.220 120.220 119.950 0.084 0.000 2.146 124 F HA -0.173 4.356 4.527 0.003 0.000 0.298 124 F C 2.402 178.196 175.800 -0.010 0.000 1.096 124 F CA 1.567 59.577 58.000 0.017 0.000 1.275 124 F CB -0.345 38.664 39.000 0.014 0.000 1.008 124 F HN -0.120 nan 8.300 nan 0.000 0.480 125 K N 1.103 121.546 120.400 0.072 0.000 2.032 125 K HA -0.156 4.167 4.320 0.004 0.000 0.209 125 K C 1.809 178.280 176.600 -0.215 0.000 1.048 125 K CA 1.705 57.782 56.287 -0.351 0.000 0.927 125 K CB -0.696 31.474 32.500 -0.549 0.000 0.712 125 K HN 0.260 nan 8.250 nan 0.000 0.441 126 I N 0.177 120.644 120.570 -0.171 0.000 2.202 126 I HA -0.222 3.950 4.170 0.004 0.000 0.242 126 I C 2.155 178.182 176.117 -0.150 0.000 1.091 126 I CA 0.720 61.908 61.300 -0.187 0.000 1.368 126 I CB -0.303 37.502 38.000 -0.325 0.000 1.058 126 I HN 0.167 nan 8.210 nan 0.000 0.410 127 L N 0.989 122.030 121.223 -0.304 0.000 2.083 127 L HA -0.215 4.128 4.340 0.004 0.000 0.209 127 L C 2.755 179.466 176.870 -0.264 0.000 1.083 127 L CA 2.278 56.758 54.840 -0.600 0.000 0.752 127 L CB -0.723 40.713 42.059 -1.038 0.000 0.899 127 L HN 0.370 nan 8.230 nan 0.000 0.433 128 S N -1.163 114.454 115.700 -0.138 0.000 2.382 128 S HA -0.094 4.379 4.470 0.004 0.000 0.228 128 S C 2.127 176.722 174.600 -0.009 0.000 1.027 128 S CA 0.821 59.005 58.200 -0.027 0.000 0.991 128 S CB -1.591 61.633 63.200 0.040 0.000 0.823 128 S HN 0.496 nan 8.310 nan 0.000 0.469 129 G N 1.364 110.141 108.800 -0.038 0.000 2.418 129 G HA2 -0.104 3.858 3.960 0.004 0.000 0.217 129 G HA3 -0.104 3.858 3.960 0.004 0.000 0.217 129 G C 1.437 176.351 174.900 0.024 0.000 1.158 129 G CA 0.967 46.068 45.100 0.000 0.000 0.771 129 G HN 0.489 nan 8.290 nan 0.000 0.545 130 V N 1.089 121.012 119.914 0.015 0.000 2.407 130 V HA -0.134 3.989 4.120 0.004 0.000 0.248 130 V C 2.767 178.862 176.094 0.002 0.000 1.055 130 V CA 1.389 63.712 62.300 0.038 0.000 1.049 130 V CB -0.355 31.514 31.823 0.077 0.000 0.662 130 V HN 0.389 nan 8.190 nan 0.000 0.455 131 I N -0.630 119.935 120.570 -0.009 0.000 2.179 131 I HA -0.276 3.897 4.170 0.004 0.000 0.242 131 I C 2.385 178.507 176.117 0.007 0.000 1.088 131 I CA 1.636 62.948 61.300 0.020 0.000 1.357 131 I CB -0.273 37.774 38.000 0.077 0.000 1.051 131 I HN 0.258 nan 8.210 nan 0.000 0.409 132 L N 0.337 121.585 121.223 0.042 0.000 2.083 132 L HA -0.230 4.113 4.340 0.004 0.000 0.209 132 L C 2.515 179.356 176.870 -0.048 0.000 1.083 132 L CA 1.512 56.376 54.840 0.040 0.000 0.752 132 L CB -0.315 41.819 42.059 0.124 0.000 0.899 132 L HN 0.294 nan 8.230 nan 0.000 0.433 133 E N -0.951 119.230 120.200 -0.031 0.000 2.072 133 E HA -0.204 4.148 4.350 0.004 0.000 0.191 133 E C 2.191 178.715 176.600 -0.126 0.000 0.985 133 E CA 1.304 57.669 56.400 -0.058 0.000 0.801 133 E CB 0.003 29.698 29.700 -0.010 0.000 0.750 133 E HN 0.281 nan 8.360 nan 0.000 0.452 134 V N 0.843 120.689 119.914 -0.112 0.000 2.343 134 V HA -0.228 3.894 4.120 0.004 0.000 0.247 134 V C 2.323 178.276 176.094 -0.234 0.000 1.051 134 V CA 1.262 63.474 62.300 -0.146 0.000 1.036 134 V CB -0.305 31.459 31.823 -0.100 0.000 0.654 134 V HN 0.135 nan 8.190 nan 0.000 0.451 135 V N 0.383 120.131 119.914 -0.276 0.000 2.295 135 V HA -0.276 3.846 4.120 0.004 0.000 0.246 135 V C 2.715 178.470 176.094 -0.566 0.000 1.049 135 V CA 2.124 64.191 62.300 -0.388 0.000 1.024 135 V CB -1.160 30.227 31.823 -0.728 0.000 0.648 135 V HN 0.567 nan 8.190 nan 0.000 0.447 136 A N -0.605 121.771 122.820 -0.740 0.000 1.972 136 A HA -0.238 4.085 4.320 0.004 0.000 0.219 136 A C 2.167 179.393 177.584 -0.598 0.000 1.169 136 A CA 1.939 53.309 52.037 -1.112 0.000 0.635 136 A CB -0.383 18.269 19.000 -0.580 0.000 0.810 136 A HN 0.669 nan 8.150 nan 0.000 0.446 137 E N -1.049 118.930 120.200 -0.369 0.000 2.051 137 E HA -0.138 4.214 4.350 0.004 0.000 0.189 137 E C 2.050 178.484 176.600 -0.277 0.000 0.979 137 E CA 0.952 57.201 56.400 -0.250 0.000 0.803 137 E CB -0.113 29.479 29.700 -0.179 0.000 0.761 137 E HN 0.586 nan 8.360 nan 0.000 0.451 138 E N 0.204 120.187 120.200 -0.362 0.000 2.118 138 E HA -0.145 4.208 4.350 0.004 0.000 0.195 138 E C 0.543 176.756 176.600 -0.646 0.000 0.992 138 E CA 1.065 57.151 56.400 -0.523 0.000 0.804 138 E CB 0.025 29.297 29.700 -0.714 0.000 0.741 138 E HN 0.147 nan 8.360 nan 0.000 0.458 139 F N -0.979 118.814 119.950 -0.261 0.000 2.772 139 F HA 0.446 4.975 4.527 0.004 0.000 0.302 139 F C 1.467 177.196 175.800 -0.118 0.000 1.136 139 F CA 0.126 58.032 58.000 -0.157 0.000 1.322 139 F CB -0.017 38.922 39.000 -0.102 0.000 0.967 139 F HN 0.021 nan 8.300 nan 0.000 0.513 140 A N 0.170 122.957 122.820 -0.056 0.000 1.986 140 A HA -0.244 4.078 4.320 0.004 0.000 0.220 140 A C 2.400 180.041 177.584 0.095 0.000 1.171 140 A CA 2.272 54.305 52.037 -0.007 0.000 0.640 140 A CB -0.867 18.102 19.000 -0.052 0.000 0.811 140 A HN 0.401 nan 8.150 nan 0.000 0.451 141 S N -1.185 114.565 115.700 0.084 0.000 2.561 141 S HA -0.001 4.472 4.470 0.004 0.000 0.225 141 S C 0.082 174.764 174.600 0.138 0.000 0.977 141 S CA 1.060 59.315 58.200 0.093 0.000 0.926 141 S CB -0.273 62.963 63.200 0.060 0.000 0.769 141 S HN 0.482 nan 8.310 nan 0.000 0.533 142 D N -0.004 120.524 120.400 0.213 0.000 2.819 142 D HA 0.336 4.979 4.640 0.004 0.000 0.326 142 D C -1.228 175.261 176.300 0.316 0.000 1.408 142 D CA -0.242 53.894 54.000 0.228 0.000 0.811 142 D CB 0.318 41.267 40.800 0.249 0.000 1.148 142 D HN 0.328 nan 8.370 nan 0.000 0.457 143 F N 2.227 122.226 119.950 0.081 0.000 2.584 143 F HA 0.336 4.866 4.527 0.004 0.000 0.328 143 F C -2.423 173.413 175.800 0.060 0.000 1.407 143 F CA -2.225 55.819 58.000 0.073 0.000 1.145 143 F CB 0.991 40.035 39.000 0.073 0.000 1.440 143 F HN -0.138 nan 8.300 nan 0.000 0.580 144 P HA 0.250 nan 4.420 nan 0.000 0.275 144 P C -2.398 174.822 177.300 -0.132 0.000 1.266 144 P CA -1.190 61.888 63.100 -0.036 0.000 0.793 144 P CB 0.771 32.462 31.700 -0.015 0.000 1.074 145 P HA -0.183 nan 4.420 nan 0.000 0.216 145 P C 1.341 178.573 177.300 -0.113 0.000 1.150 145 P CA 1.670 64.719 63.100 -0.086 0.000 0.843 145 P CB -0.055 31.622 31.700 -0.037 0.000 0.787 146 E N -1.208 118.937 120.200 -0.093 0.000 2.085 146 E HA -0.134 4.219 4.350 0.004 0.000 0.194 146 E C 1.939 178.467 176.600 -0.119 0.000 0.994 146 E CA 1.760 58.109 56.400 -0.084 0.000 0.801 146 E CB -1.278 28.386 29.700 -0.059 0.000 0.743 146 E HN 0.265 nan 8.360 nan 0.000 0.453 147 T N 0.421 114.863 114.554 -0.186 0.000 2.851 147 T HA -0.094 4.259 4.350 0.004 0.000 0.262 147 T C 1.721 176.198 174.700 -0.372 0.000 1.043 147 T CA 0.946 62.916 62.100 -0.216 0.000 1.140 147 T CB -0.175 68.556 68.868 -0.227 0.000 0.872 147 T HN 0.150 nan 8.240 nan 0.000 0.446 148 Q N 0.788 120.181 119.800 -0.678 0.000 2.077 148 Q HA -0.106 4.236 4.340 0.004 0.000 0.206 148 Q C 2.505 178.455 176.000 -0.083 0.000 0.989 148 Q CA 1.402 56.895 55.803 -0.516 0.000 0.853 148 Q CB -0.172 28.388 28.738 -0.297 0.000 0.907 148 Q HN 0.347 nan 8.270 nan 0.000 0.418 149 R N 0.056 120.508 120.500 -0.080 0.000 2.092 149 R HA -0.118 4.225 4.340 0.004 0.000 0.231 149 R C 2.196 178.488 176.300 -0.013 0.000 1.119 149 R CA 1.091 57.177 56.100 -0.024 0.000 0.970 149 R CB -0.217 30.060 30.300 -0.038 0.000 0.864 149 R HN 0.275 nan 8.270 nan 0.000 0.440 150 A N -0.026 122.766 122.820 -0.046 0.000 1.877 150 A HA -0.192 4.131 4.320 0.004 0.000 0.216 150 A C 1.781 179.297 177.584 -0.114 0.000 1.186 150 A CA 1.316 53.286 52.037 -0.111 0.000 0.620 150 A CB -0.952 17.944 19.000 -0.173 0.000 0.822 150 A HN 0.544 nan 8.150 nan 0.000 0.443 151 W N -0.440 120.856 121.300 -0.007 0.000 2.402 151 W HA 0.069 4.731 4.660 0.004 0.000 0.286 151 W C 2.730 179.287 176.519 0.064 0.000 1.221 151 W CA 1.207 58.596 57.345 0.074 0.000 1.257 151 W CB -0.106 29.481 29.460 0.211 0.000 1.120 151 W HN 0.395 nan 8.180 nan 0.000 0.551 152 A N 0.497 123.460 122.820 0.239 0.000 1.902 152 A HA -0.207 4.116 4.320 0.004 0.000 0.217 152 A C 1.895 179.530 177.584 0.085 0.000 1.181 152 A CA 1.742 53.870 52.037 0.151 0.000 0.623 152 A CB -0.583 18.479 19.000 0.103 0.000 0.818 152 A HN 0.281 nan 8.150 nan 0.000 0.443 153 K N -0.901 119.521 120.400 0.037 0.000 2.057 153 K HA -0.104 4.218 4.320 0.004 0.000 0.207 153 K C 1.906 178.501 176.600 -0.009 0.000 1.049 153 K CA 1.332 57.619 56.287 0.000 0.000 0.931 153 K CB -0.363 32.116 32.500 -0.035 0.000 0.714 153 K HN 0.388 nan 8.250 nan 0.000 0.440 154 L N 1.734 122.933 121.223 -0.040 0.000 2.046 154 L HA -0.151 4.192 4.340 0.004 0.000 0.208 154 L C 2.403 179.288 176.870 0.025 0.000 1.077 154 L CA 1.578 56.376 54.840 -0.071 0.000 0.747 154 L CB -0.420 41.514 42.059 -0.207 0.000 0.896 154 L HN 0.060 nan 8.230 nan 0.000 0.432 155 R N -0.590 119.970 120.500 0.100 0.000 2.096 155 R HA -0.174 4.169 4.340 0.004 0.000 0.240 155 R C 2.146 178.507 176.300 0.102 0.000 1.139 155 R CA 1.678 57.847 56.100 0.115 0.000 0.952 155 R CB -0.916 29.461 30.300 0.128 0.000 0.854 155 R HN 0.552 nan 8.270 nan 0.000 0.436 156 G N 1.481 110.330 108.800 0.083 0.000 2.440 156 G HA2 -0.284 3.678 3.960 0.004 0.000 0.218 156 G HA3 -0.284 3.678 3.960 0.004 0.000 0.218 156 G C 1.499 176.456 174.900 0.095 0.000 1.154 156 G CA 0.745 45.899 45.100 0.089 0.000 0.767 156 G HN 0.381 nan 8.290 nan 0.000 0.552 157 L N 0.036 121.302 121.223 0.073 0.000 2.017 157 L HA -0.025 4.318 4.340 0.004 0.000 0.208 157 L C 2.797 179.771 176.870 0.174 0.000 1.073 157 L CA 1.284 56.193 54.840 0.115 0.000 0.745 157 L CB -0.225 41.872 42.059 0.062 0.000 0.894 157 L HN 0.236 nan 8.230 nan 0.000 0.432 158 I N -1.090 119.535 120.570 0.092 0.000 2.127 158 I HA -0.359 3.814 4.170 0.004 0.000 0.241 158 I C 2.452 178.618 176.117 0.082 0.000 1.075 158 I CA 1.784 63.123 61.300 0.066 0.000 1.334 158 I CB -0.483 37.548 38.000 0.052 0.000 1.040 158 I HN 0.337 nan 8.210 nan 0.000 0.405 159 Y N 0.908 121.204 120.300 -0.007 0.000 2.200 159 Y HA -0.276 4.277 4.550 0.005 0.000 0.290 159 Y C 2.922 178.769 175.900 -0.088 0.000 1.137 159 Y CA 1.678 59.746 58.100 -0.052 0.000 1.163 159 Y CB -0.446 37.993 38.460 -0.034 0.000 0.988 159 Y HN 0.116 nan 8.280 nan 0.000 0.518 160 S N -0.806 114.844 115.700 -0.083 0.000 2.359 160 S HA -0.307 4.166 4.470 0.004 0.000 0.223 160 S C 1.841 176.276 174.600 -0.274 0.000 1.039 160 S CA 2.134 60.211 58.200 -0.206 0.000 1.042 160 S CB -0.647 62.464 63.200 -0.148 0.000 0.915 160 S HN 0.735 nan 8.310 nan 0.000 0.439 161 H N -0.217 118.746 119.070 -0.179 0.000 2.357 161 H HA 0.051 4.610 4.556 0.004 0.000 0.301 161 H C 2.162 177.356 175.328 -0.224 0.000 1.082 161 H CA 1.623 57.570 56.048 -0.169 0.000 1.342 161 H CB -0.238 29.445 29.762 -0.133 0.000 1.389 161 H HN 0.235 nan 8.280 nan 0.000 0.511 162 V N 0.433 120.232 119.914 -0.192 0.000 2.295 162 V HA -0.279 3.844 4.120 0.004 0.000 0.246 162 V C 2.603 178.468 176.094 -0.382 0.000 1.049 162 V CA 2.216 64.301 62.300 -0.360 0.000 1.024 162 V CB -0.826 30.593 31.823 -0.673 0.000 0.648 162 V HN 0.725 nan 8.190 nan 0.000 0.447 163 T N -1.051 113.160 114.554 -0.572 0.000 2.867 163 T HA -0.114 4.238 4.350 0.004 0.000 0.268 163 T C 1.927 176.489 174.700 -0.230 0.000 1.057 163 T CA 1.379 63.164 62.100 -0.526 0.000 1.136 163 T CB -0.475 67.962 68.868 -0.718 0.000 0.874 163 T HN 0.458 nan 8.240 nan 0.000 0.466 164 A N 1.908 124.606 122.820 -0.204 0.000 1.940 164 A HA 0.285 4.608 4.320 0.004 0.000 0.219 164 A C 2.808 180.361 177.584 -0.051 0.000 1.176 164 A CA 1.904 53.871 52.037 -0.117 0.000 0.631 164 A CB -1.358 17.557 19.000 -0.141 0.000 0.814 164 A HN 0.761 nan 8.150 nan 0.000 0.446 165 A N -1.635 121.160 122.820 -0.043 0.000 1.898 165 A HA -0.006 4.316 4.320 0.004 0.000 0.216 165 A C 2.062 179.646 177.584 0.001 0.000 1.181 165 A CA 1.415 53.438 52.037 -0.022 0.000 0.620 165 A CB -0.756 18.221 19.000 -0.038 0.000 0.819 165 A HN 0.529 nan 8.150 nan 0.000 0.442 166 Y N 0.203 120.398 120.300 -0.175 0.000 2.128 166 Y HA -0.233 4.321 4.550 0.006 0.000 0.284 166 Y C 2.455 178.366 175.900 0.018 0.000 1.154 166 Y CA 2.051 60.074 58.100 -0.129 0.000 1.149 166 Y CB -0.266 37.995 38.460 -0.332 0.000 0.976 166 Y HN 0.336 nan 8.280 nan 0.000 0.505 167 K N 0.084 120.570 120.400 0.143 0.000 2.097 167 K HA -0.224 4.098 4.320 0.004 0.000 0.206 167 K C 2.141 178.783 176.600 0.070 0.000 1.049 167 K CA 1.558 57.911 56.287 0.109 0.000 0.933 167 K CB -0.104 32.425 32.500 0.048 0.000 0.717 167 K HN 0.162 nan 8.250 nan 0.000 0.442 168 E N 0.535 120.755 120.200 0.034 0.000 2.110 168 E HA -0.130 4.223 4.350 0.004 0.000 0.193 168 E C 1.643 178.253 176.600 0.018 0.000 0.988 168 E CA 1.503 57.912 56.400 0.014 0.000 0.804 168 E CB 0.128 29.824 29.700 -0.006 0.000 0.745 168 E HN 0.326 nan 8.360 nan 0.000 0.458 169 V N -3.218 116.709 119.914 0.022 0.000 3.577 169 V HA 0.379 4.501 4.120 0.004 0.000 0.294 169 V C 1.146 177.276 176.094 0.061 0.000 1.317 169 V CA 0.737 63.049 62.300 0.020 0.000 1.169 169 V CB -0.117 31.694 31.823 -0.020 0.000 1.011 169 V HN 0.236 nan 8.190 nan 0.000 0.426 170 G N -1.503 107.352 108.800 0.091 0.000 2.141 170 G HA2 -0.290 3.673 3.960 0.004 0.000 0.242 170 G HA3 -0.290 3.673 3.960 0.004 0.000 0.242 170 G C -0.107 174.884 174.900 0.151 0.000 0.982 170 G CA 0.084 45.239 45.100 0.091 0.000 0.662 170 G HN 0.703 nan 8.290 nan 0.000 0.527 171 W N 1.317 122.634 121.300 0.029 0.000 2.308 171 W HA 0.482 5.144 4.660 0.003 0.000 0.324 171 W C -0.313 176.254 176.519 0.081 0.000 1.387 171 W CA 0.031 57.426 57.345 0.083 0.000 1.250 171 W CB 0.990 30.563 29.460 0.188 0.000 1.257 171 W HN 0.124 nan 8.180 nan 0.000 0.554 172 V N 7.711 127.721 119.914 0.160 0.000 2.311 172 V HA 0.104 4.227 4.120 0.004 0.000 0.275 172 V C 0.189 176.423 176.094 0.232 0.000 1.022 172 V CA -0.600 61.798 62.300 0.163 0.000 0.830 172 V CB 1.060 32.906 31.823 0.039 0.000 1.012 172 V HN 0.409 nan 8.190 nan 0.000 0.452 173 Q N 3.610 123.588 119.800 0.298 0.000 2.327 173 Q HA 0.434 4.777 4.340 0.004 0.000 0.254 173 Q C -0.418 175.672 176.000 0.151 0.000 0.952 173 Q CA 0.026 55.992 55.803 0.273 0.000 0.884 173 Q CB 1.191 30.047 28.738 0.197 0.000 1.224 173 Q HN 0.686 nan 8.270 nan 0.000 0.422 174 Q N 0.619 120.499 119.800 0.134 0.000 2.351 174 Q HA 0.693 5.036 4.340 0.004 0.000 0.273 174 Q C -1.302 174.741 176.000 0.073 0.000 1.077 174 Q CA -0.899 54.955 55.803 0.085 0.000 0.843 174 Q CB 2.362 31.142 28.738 0.069 0.000 1.367 174 Q HN 0.309 nan 8.270 nan 0.000 0.449 175 V N 2.514 122.460 119.914 0.053 0.000 2.447 175 V HA 0.332 4.455 4.120 0.004 0.000 0.292 175 V C -2.095 174.020 176.094 0.035 0.000 1.021 175 V CA -1.438 60.888 62.300 0.043 0.000 0.850 175 V CB 1.207 33.052 31.823 0.038 0.000 1.005 175 V HN 0.746 nan 8.190 nan 0.000 0.426 176 P HA 0.242 nan 4.420 nan 0.000 0.270 176 P C -0.236 177.093 177.300 0.048 0.000 1.223 176 P CA -0.354 62.768 63.100 0.037 0.000 0.785 176 P CB 0.333 32.053 31.700 0.033 0.000 0.923 177 N N -0.214 118.517 118.700 0.053 0.000 2.326 177 N HA 0.118 4.860 4.740 0.004 0.000 0.239 177 N C 0.906 176.463 175.510 0.077 0.000 1.301 177 N CA 0.162 53.256 53.050 0.074 0.000 0.909 177 N CB -0.174 38.354 38.487 0.068 0.000 1.156 177 N HN 0.371 nan 8.380 nan 0.000 0.462 178 A N -0.547 122.337 122.820 0.106 0.000 2.019 178 A HA -0.138 4.185 4.320 0.004 0.000 0.219 178 A C 1.987 179.623 177.584 0.086 0.000 1.164 178 A CA 1.882 53.974 52.037 0.093 0.000 0.644 178 A CB -1.493 17.574 19.000 0.112 0.000 0.805 178 A HN 0.915 nan 8.150 nan 0.000 0.449 179 T N -3.441 111.170 114.554 0.096 0.000 3.088 179 T HA 0.062 4.415 4.350 0.004 0.000 0.259 179 T C 0.731 175.473 174.700 0.069 0.000 1.122 179 T CA 0.914 63.069 62.100 0.091 0.000 1.095 179 T CB -0.598 68.334 68.868 0.107 0.000 0.930 179 T HN 0.200 nan 8.240 nan 0.000 0.508 180 T N 4.707 119.296 114.554 0.058 0.000 2.814 180 T HA 0.420 4.772 4.350 0.004 0.000 0.297 180 T C -2.321 172.405 174.700 0.042 0.000 0.956 180 T CA -0.926 61.203 62.100 0.048 0.000 1.123 180 T CB 0.972 69.866 68.868 0.042 0.000 0.902 180 T HN 0.288 nan 8.240 nan 0.000 0.528 181 P HA 0.282 nan 4.420 nan 0.000 0.272 181 P C -2.342 174.975 177.300 0.027 0.000 1.230 181 P CA -1.297 61.823 63.100 0.032 0.000 0.788 181 P CB -0.427 31.291 31.700 0.030 0.000 0.949 182 P HA 0.231 nan 4.420 nan 0.000 0.275 182 P C -0.820 176.492 177.300 0.019 0.000 1.227 182 P CA -0.337 62.775 63.100 0.020 0.000 0.781 182 P CB 0.409 32.119 31.700 0.017 0.000 0.906 183 A N 2.485 125.316 122.820 0.018 0.000 2.477 183 A HA 0.217 4.540 4.320 0.004 0.000 0.246 183 A C 1.483 179.075 177.584 0.014 0.000 1.078 183 A CA 0.114 52.160 52.037 0.016 0.000 0.770 183 A CB -0.424 18.585 19.000 0.015 0.000 1.011 183 A HN 0.583 nan 8.150 nan 0.000 0.494 184 T N 1.400 115.961 114.554 0.013 0.000 2.857 184 T HA -0.019 4.333 4.350 0.004 0.000 0.266 184 T C 0.458 175.164 174.700 0.010 0.000 1.048 184 T CA 1.232 63.339 62.100 0.011 0.000 1.139 184 T CB -0.209 68.666 68.868 0.011 0.000 0.874 184 T HN 0.373 nan 8.240 nan 0.000 0.455 185 L N 3.738 124.967 121.223 0.010 0.000 2.408 185 L HA 0.430 4.773 4.340 0.004 0.000 0.257 185 L C -2.321 174.555 176.870 0.010 0.000 1.053 185 L CA -2.485 52.361 54.840 0.009 0.000 0.922 185 L CB 0.712 42.776 42.059 0.009 0.000 1.261 185 L HN -0.071 nan 8.230 nan 0.000 0.458 186 P HA 0.478 nan 4.420 nan 0.000 0.274 186 P C -1.049 176.257 177.300 0.010 0.000 1.256 186 P CA -0.338 62.769 63.100 0.011 0.000 0.795 186 P CB 1.262 32.968 31.700 0.011 0.000 1.038 187 S N -0.881 114.825 115.700 0.010 0.000 2.548 187 S HA 0.588 5.061 4.470 0.004 0.000 0.286 187 S C -0.140 174.466 174.600 0.010 0.000 1.098 187 S CA -0.669 57.537 58.200 0.010 0.000 0.930 187 S CB 1.293 64.498 63.200 0.010 0.000 1.070 187 S HN 0.386 nan 8.310 nan 0.000 0.480 188 S N 0.000 115.705 115.700 0.009 0.000 2.498 188 S HA 0.000 4.473 4.470 0.004 0.000 0.327 188 S CA 0.000 58.206 58.200 0.009 0.000 1.107 188 S CB 0.000 63.205 63.200 0.008 0.000 0.593 188 S HN 0.000 nan 8.310 nan 0.000 0.517