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 3g33_1_D DATA FIRST_RESID 23 DATA SEQUENCE GDQRVLQSLL RLEERYVPRA SYFQCVQREI KPHMRKMLAY WMLEVCEEQR DATA SEQUENCE CEEEVFPLAM NYLDRYLSCV PTRKAQLQLL GAVCMLLASK LRETTPLTIE DATA SEQUENCE KLCIYTDHAV SPRQLRDWEV LVLGKLKWDL AAVIAHDFLA FILHRLSLPR DATA SEQUENCE DRQALVKKHA QTFLALCATD YTFAMYPPSM IATGSIGAAV QGLGXXXXSG DATA SEQUENCE DELTELLAGI TGTEVDCLRA CQEQIEAALR ES 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 23 G C 0.000 174.929 174.900 0.048 0.000 0.946 23 G CA 0.000 45.113 45.100 0.022 0.000 0.502 24 D N 0.367 120.804 120.400 0.062 0.000 2.234 24 D HA 0.045 4.686 4.640 0.001 0.000 0.205 24 D C 2.474 178.835 176.300 0.102 0.000 0.962 24 D CA 0.850 54.936 54.000 0.143 0.000 0.855 24 D CB 0.147 41.038 40.800 0.151 0.000 0.951 24 D HN 0.448 nan 8.370 nan 0.000 0.500 25 Q N 0.130 119.965 119.800 0.057 0.000 2.170 25 Q HA -0.053 4.287 4.340 0.001 0.000 0.203 25 Q C 2.059 178.063 176.000 0.006 0.000 0.976 25 Q CA 0.832 56.655 55.803 0.032 0.000 0.858 25 Q CB 0.060 28.814 28.738 0.027 0.000 0.907 25 Q HN 0.256 nan 8.270 nan 0.000 0.433 26 R N -0.178 120.327 120.500 0.008 0.000 2.115 26 R HA -0.056 4.285 4.340 0.001 0.000 0.226 26 R C 2.211 178.491 176.300 -0.033 0.000 1.100 26 R CA 0.988 57.085 56.100 -0.006 0.000 0.980 26 R CB -0.063 30.240 30.300 0.004 0.000 0.875 26 R HN 0.092 nan 8.270 nan 0.000 0.445 27 V N 1.177 121.061 119.914 -0.050 0.000 2.407 27 V HA -0.161 3.959 4.120 0.001 0.000 0.245 27 V C 2.262 178.183 176.094 -0.288 0.000 1.041 27 V CA 1.290 63.504 62.300 -0.144 0.000 1.040 27 V CB -0.390 31.371 31.823 -0.103 0.000 0.671 27 V HN 0.228 nan 8.190 nan 0.000 0.455 28 L N -0.338 120.720 121.223 -0.275 0.000 2.012 28 L HA -0.267 4.073 4.340 0.001 0.000 0.210 28 L C 2.815 179.636 176.870 -0.081 0.000 1.073 28 L CA 1.858 56.565 54.840 -0.222 0.000 0.748 28 L CB -0.468 41.541 42.059 -0.084 0.000 0.891 28 L HN 0.364 nan 8.230 nan 0.000 0.431 29 Q N -0.693 119.079 119.800 -0.047 0.000 2.077 29 Q HA -0.242 4.098 4.340 0.001 0.000 0.206 29 Q C 2.355 178.347 176.000 -0.013 0.000 0.989 29 Q CA 2.219 58.014 55.803 -0.014 0.000 0.853 29 Q CB -0.235 28.497 28.738 -0.010 0.000 0.907 29 Q HN 0.661 nan 8.270 nan 0.000 0.418 30 S N 0.685 116.362 115.700 -0.039 0.000 2.355 30 S HA -0.116 4.355 4.470 0.001 0.000 0.222 30 S C 2.006 176.590 174.600 -0.027 0.000 1.031 30 S CA 0.699 58.882 58.200 -0.028 0.000 0.993 30 S CB -0.661 62.516 63.200 -0.038 0.000 0.859 30 S HN 0.256 nan 8.310 nan 0.000 0.453 31 L N 1.095 122.261 121.223 -0.094 0.000 1.990 31 L HA -0.144 4.196 4.340 0.001 0.000 0.213 31 L C 2.774 179.695 176.870 0.084 0.000 1.072 31 L CA 1.624 56.394 54.840 -0.118 0.000 0.755 31 L CB -0.811 41.004 42.059 -0.408 0.000 0.889 31 L HN 0.319 nan 8.230 nan 0.000 0.432 32 L N -0.812 120.508 121.223 0.161 0.000 1.990 32 L HA -0.299 4.041 4.340 0.001 0.000 0.213 32 L C 2.865 179.805 176.870 0.117 0.000 1.072 32 L CA 1.463 56.420 54.840 0.194 0.000 0.755 32 L CB -0.593 41.532 42.059 0.111 0.000 0.889 32 L HN 0.242 nan 8.230 nan 0.000 0.432 33 R N -0.129 120.412 120.500 0.069 0.000 2.113 33 R HA -0.211 4.130 4.340 0.001 0.000 0.244 33 R C 2.257 178.595 176.300 0.063 0.000 1.142 33 R CA 1.572 57.701 56.100 0.049 0.000 0.953 33 R CB -0.481 29.837 30.300 0.030 0.000 0.860 33 R HN 0.373 nan 8.270 nan 0.000 0.438 34 L N 0.413 121.693 121.223 0.094 0.000 2.156 34 L HA -0.123 4.218 4.340 0.001 0.000 0.208 34 L C 2.112 179.083 176.870 0.170 0.000 1.095 34 L CA 1.044 55.965 54.840 0.136 0.000 0.770 34 L CB -0.480 41.707 42.059 0.212 0.000 0.914 34 L HN 0.239 nan 8.230 nan 0.000 0.439 35 E N 0.661 120.977 120.200 0.194 0.000 2.136 35 E HA -0.331 4.020 4.350 0.001 0.000 0.208 35 E C 1.877 178.556 176.600 0.132 0.000 1.035 35 E CA 1.933 58.461 56.400 0.214 0.000 0.838 35 E CB -0.374 29.441 29.700 0.193 0.000 0.748 35 E HN 0.583 nan 8.360 nan 0.000 0.459 36 E N 0.315 120.551 120.200 0.060 0.000 2.171 36 E HA -0.234 4.117 4.350 0.001 0.000 0.197 36 E C 2.154 178.727 176.600 -0.044 0.000 0.997 36 E CA 0.869 57.275 56.400 0.010 0.000 0.810 36 E CB -0.183 29.513 29.700 -0.007 0.000 0.738 36 E HN 0.173 nan 8.360 nan 0.000 0.467 37 R N 0.106 120.524 120.500 -0.135 0.000 2.153 37 R HA -0.078 4.263 4.340 0.001 0.000 0.218 37 R C 0.499 176.520 176.300 -0.466 0.000 1.072 37 R CA 0.875 56.754 56.100 -0.369 0.000 0.990 37 R CB 0.225 30.157 30.300 -0.612 0.000 0.889 37 R HN 0.226 nan 8.270 nan 0.000 0.452 38 Y N -0.094 120.242 120.300 0.061 0.000 2.774 38 Y HA 0.306 4.857 4.550 0.001 0.000 0.305 38 Y C -0.739 175.200 175.900 0.066 0.000 1.067 38 Y CA -0.700 57.442 58.100 0.070 0.000 1.304 38 Y CB 1.266 39.769 38.460 0.072 0.000 1.209 38 Y HN -0.240 nan 8.280 nan 0.000 0.543 39 V N 1.907 121.898 119.914 0.129 0.000 2.378 39 V HA 0.339 4.459 4.120 0.001 0.000 0.288 39 V C -2.186 173.959 176.094 0.084 0.000 1.016 39 V CA -2.580 59.784 62.300 0.106 0.000 0.840 39 V CB 1.371 33.240 31.823 0.078 0.000 0.994 39 V HN 0.117 nan 8.190 nan 0.000 0.431 40 P HA 0.017 nan 4.420 nan 0.000 0.261 40 P C 0.951 178.301 177.300 0.083 0.000 1.158 40 P CA 0.425 63.591 63.100 0.110 0.000 0.758 40 P CB 0.536 32.326 31.700 0.150 0.000 0.763 41 R N 1.819 122.363 120.500 0.073 0.000 2.073 41 R HA 0.036 4.377 4.340 0.001 0.000 0.234 41 R C 0.783 177.116 176.300 0.055 0.000 1.134 41 R CA 1.611 57.740 56.100 0.049 0.000 0.952 41 R CB -0.051 30.270 30.300 0.035 0.000 0.850 41 R HN 0.622 nan 8.270 nan 0.000 0.433 42 A N -0.435 122.437 122.820 0.087 0.000 2.588 42 A HA 0.376 4.696 4.320 0.001 0.000 0.290 42 A C -0.964 176.687 177.584 0.111 0.000 1.136 42 A CA -0.664 51.421 52.037 0.080 0.000 0.681 42 A CB 1.277 20.317 19.000 0.066 0.000 1.282 42 A HN 0.171 nan 8.150 nan 0.000 0.421 43 S N 0.311 116.057 115.700 0.077 0.000 2.430 43 S HA 0.348 4.818 4.470 0.001 0.000 0.282 43 S C 0.177 174.766 174.600 -0.018 0.000 1.186 43 S CA 0.156 58.386 58.200 0.050 0.000 1.060 43 S CB -0.406 62.872 63.200 0.130 0.000 0.966 43 S HN 1.228 nan 8.310 nan 0.000 0.501 44 Y N 0.406 120.680 120.300 -0.042 0.000 2.466 44 Y HA 0.416 4.966 4.550 0.001 0.000 0.272 44 Y C 0.738 176.528 175.900 -0.184 0.000 1.169 44 Y CA -1.279 56.735 58.100 -0.143 0.000 1.285 44 Y CB -0.744 37.597 38.460 -0.199 0.000 1.078 44 Y HN 0.607 nan 8.280 nan 0.000 0.523 45 F N 1.554 121.426 119.950 -0.131 0.000 2.802 45 F HA 0.011 4.538 4.527 0.001 0.000 0.302 45 F C 1.350 177.144 175.800 -0.010 0.000 1.211 45 F CA 0.718 58.668 58.000 -0.083 0.000 1.431 45 F CB -0.060 38.799 39.000 -0.235 0.000 1.114 45 F HN 0.266 nan 8.300 nan 0.000 0.567 46 Q N -2.061 117.823 119.800 0.141 0.000 2.217 46 Q HA 0.075 4.416 4.340 0.001 0.000 0.217 46 Q C 1.489 177.541 176.000 0.086 0.000 0.844 46 Q CA 0.107 55.972 55.803 0.103 0.000 0.957 46 Q CB 0.406 29.191 28.738 0.078 0.000 1.127 46 Q HN 0.465 nan 8.270 nan 0.000 0.503 47 C N -0.852 118.506 119.300 0.096 0.000 2.563 47 C HA 0.174 4.635 4.460 0.001 0.000 0.346 47 C C 1.529 176.563 174.990 0.074 0.000 1.334 47 C CA -0.228 58.832 59.018 0.071 0.000 1.938 47 C CB 0.150 27.926 27.740 0.061 0.000 2.445 47 C HN 0.109 nan 8.230 nan 0.000 0.541 48 V N 1.748 121.727 119.914 0.109 0.000 3.063 48 V HA 0.094 4.214 4.120 0.001 0.000 0.379 48 V C 1.680 177.856 176.094 0.136 0.000 1.310 48 V CA 0.434 62.801 62.300 0.113 0.000 1.333 48 V CB -0.909 30.988 31.823 0.123 0.000 1.331 48 V HN 0.572 nan 8.190 nan 0.000 0.527 49 Q N 0.832 120.700 119.800 0.114 0.000 2.364 49 Q HA -0.137 4.204 4.340 0.001 0.000 0.207 49 Q C 2.203 178.249 176.000 0.076 0.000 0.970 49 Q CA 1.319 57.183 55.803 0.101 0.000 0.888 49 Q CB 0.149 28.934 28.738 0.079 0.000 0.951 49 Q HN 0.651 nan 8.270 nan 0.000 0.469 50 R N -0.210 120.331 120.500 0.069 0.000 2.066 50 R HA -0.088 4.253 4.340 0.001 0.000 0.232 50 R C 1.270 177.603 176.300 0.056 0.000 1.131 50 R CA 1.691 57.824 56.100 0.055 0.000 0.955 50 R CB 0.128 30.458 30.300 0.049 0.000 0.851 50 R HN 0.325 nan 8.270 nan 0.000 0.432 51 E N -0.904 119.335 120.200 0.065 0.000 2.603 51 E HA 0.194 4.545 4.350 0.001 0.000 0.218 51 E C -0.040 176.597 176.600 0.061 0.000 0.878 51 E CA -0.199 56.236 56.400 0.058 0.000 1.348 51 E CB 0.785 30.517 29.700 0.052 0.000 1.318 51 E HN 0.107 nan 8.360 nan 0.000 0.673 52 I N 2.162 122.792 120.570 0.099 0.000 2.638 52 I HA 0.160 4.330 4.170 0.001 0.000 0.286 52 I C 0.084 176.264 176.117 0.106 0.000 1.088 52 I CA 0.279 61.663 61.300 0.140 0.000 1.397 52 I CB 0.633 38.784 38.000 0.251 0.000 1.414 52 I HN -0.195 nan 8.210 nan 0.000 0.566 53 K N 5.572 125.949 120.400 -0.040 0.000 2.527 53 K HA 0.303 4.623 4.320 0.001 0.000 0.260 53 K C -2.162 174.103 176.600 -0.558 0.000 0.937 53 K CA -1.502 54.582 56.287 -0.338 0.000 0.826 53 K CB 2.229 34.477 32.500 -0.420 0.000 1.359 53 K HN 0.080 nan 8.250 nan 0.000 0.434 54 P HA -0.265 nan 4.420 nan 0.000 0.217 54 P C 0.994 178.113 177.300 -0.301 0.000 1.151 54 P CA 1.531 64.057 63.100 -0.957 0.000 0.849 54 P CB -0.105 31.032 31.700 -0.939 0.000 0.787 55 H N -1.590 117.386 119.070 -0.156 0.000 2.423 55 H HA 0.033 4.589 4.556 0.001 0.000 0.297 55 H C 1.668 177.018 175.328 0.037 0.000 1.075 55 H CA 1.124 57.152 56.048 -0.034 0.000 1.342 55 H CB -1.177 28.559 29.762 -0.042 0.000 1.395 55 H HN 0.168 nan 8.280 nan 0.000 0.530 56 M N 0.351 119.735 119.600 -0.361 0.000 2.254 56 M HA -0.043 4.438 4.480 0.001 0.000 0.265 56 M C 2.613 178.951 176.300 0.063 0.000 1.066 56 M CA 0.944 56.188 55.300 -0.093 0.000 1.123 56 M CB -0.102 32.397 32.600 -0.168 0.000 1.388 56 M HN 0.089 nan 8.290 nan 0.000 0.425 57 R N 1.382 121.945 120.500 0.106 0.000 2.115 57 R HA -0.103 4.238 4.340 0.001 0.000 0.230 57 R C 1.555 178.004 176.300 0.248 0.000 1.111 57 R CA 1.549 57.788 56.100 0.231 0.000 0.976 57 R CB -0.049 30.484 30.300 0.387 0.000 0.870 57 R HN 0.380 nan 8.270 nan 0.000 0.445 58 K N -0.583 119.959 120.400 0.237 0.000 2.137 58 K HA 0.059 4.380 4.320 0.001 0.000 0.202 58 K C 2.170 179.006 176.600 0.394 0.000 1.052 58 K CA 0.716 57.193 56.287 0.316 0.000 0.961 58 K CB -0.038 32.650 32.500 0.313 0.000 0.741 58 K HN 0.021 nan 8.250 nan 0.000 0.452 59 M N 0.740 120.511 119.600 0.285 0.000 2.149 59 M HA -0.123 4.357 4.480 0.001 0.000 0.261 59 M C 2.205 178.675 176.300 0.283 0.000 1.064 59 M CA 1.251 56.703 55.300 0.253 0.000 1.102 59 M CB -0.629 32.068 32.600 0.161 0.000 1.369 59 M HN 0.157 nan 8.290 nan 0.000 0.408 60 L N 0.398 121.772 121.223 0.252 0.000 2.156 60 L HA 0.030 4.371 4.340 0.001 0.000 0.208 60 L C 2.432 179.528 176.870 0.376 0.000 1.095 60 L CA 1.639 56.647 54.840 0.280 0.000 0.770 60 L CB -0.791 41.391 42.059 0.204 0.000 0.914 60 L HN 0.203 nan 8.230 nan 0.000 0.439 61 A N -1.174 121.851 122.820 0.341 0.000 1.902 61 A HA -0.244 4.076 4.320 0.001 0.000 0.217 61 A C 2.105 179.825 177.584 0.227 0.000 1.181 61 A CA 1.881 54.123 52.037 0.342 0.000 0.623 61 A CB -1.072 18.091 19.000 0.273 0.000 0.818 61 A HN 0.540 nan 8.150 nan 0.000 0.443 62 Y N -2.596 117.818 120.300 0.190 0.000 2.352 62 Y HA -0.168 4.383 4.550 0.001 0.000 0.292 62 Y C 2.115 178.050 175.900 0.057 0.000 1.136 62 Y CA 1.272 59.413 58.100 0.068 0.000 1.227 62 Y CB -0.347 38.162 38.460 0.081 0.000 0.991 62 Y HN 0.652 nan 8.280 nan 0.000 0.545 63 W N 0.253 121.623 121.300 0.116 0.000 2.418 63 W HA -0.158 4.502 4.660 0.001 0.000 0.292 63 W C 1.859 178.349 176.519 -0.049 0.000 1.213 63 W CA 1.484 58.847 57.345 0.031 0.000 1.283 63 W CB -0.239 29.248 29.460 0.045 0.000 1.119 63 W HN -0.028 nan 8.180 nan 0.000 0.542 64 M N -0.242 119.331 119.600 -0.045 0.000 2.175 64 M HA -0.153 4.328 4.480 0.001 0.000 0.264 64 M C 2.067 178.106 176.300 -0.435 0.000 1.063 64 M CA 1.221 56.381 55.300 -0.233 0.000 1.119 64 M CB -0.881 31.851 32.600 0.220 0.000 1.377 64 M HN 0.082 nan 8.290 nan 0.000 0.415 65 L N 0.772 121.625 121.223 -0.616 0.000 2.056 65 L HA -0.131 4.210 4.340 0.001 0.000 0.207 65 L C 2.180 178.745 176.870 -0.508 0.000 1.078 65 L CA 1.896 56.200 54.840 -0.892 0.000 0.749 65 L CB -0.553 40.941 42.059 -0.941 0.000 0.901 65 L HN 0.249 nan 8.230 nan 0.000 0.433 66 E N -1.037 118.939 120.200 -0.373 0.000 2.058 66 E HA -0.218 4.132 4.350 0.001 0.000 0.194 66 E C 2.154 178.506 176.600 -0.413 0.000 0.997 66 E CA 1.738 57.962 56.400 -0.293 0.000 0.801 66 E CB -0.186 29.405 29.700 -0.182 0.000 0.746 66 E HN 0.385 nan 8.360 nan 0.000 0.450 67 V N 0.768 120.280 119.914 -0.670 0.000 2.295 67 V HA -0.322 3.798 4.120 0.001 0.000 0.246 67 V C 2.449 178.206 176.094 -0.561 0.000 1.049 67 V CA 1.651 63.413 62.300 -0.897 0.000 1.024 67 V CB -0.452 30.649 31.823 -1.203 0.000 0.648 67 V HN 0.459 nan 8.190 nan 0.000 0.447 68 C N -0.491 118.550 119.300 -0.433 0.000 2.446 68 C HA -0.071 4.390 4.460 0.001 0.000 0.277 68 C C 2.688 177.546 174.990 -0.220 0.000 1.275 68 C CA 0.345 59.194 59.018 -0.281 0.000 1.727 68 C CB -0.935 26.671 27.740 -0.223 0.000 2.010 68 C HN 0.558 nan 8.230 nan 0.000 0.486 69 E N 0.857 120.913 120.200 -0.239 0.000 2.204 69 E HA -0.174 4.176 4.350 0.001 0.000 0.194 69 E C 1.901 178.427 176.600 -0.123 0.000 0.989 69 E CA 1.082 57.382 56.400 -0.167 0.000 0.824 69 E CB -0.285 29.313 29.700 -0.170 0.000 0.756 69 E HN 0.641 nan 8.360 nan 0.000 0.477 70 E N 0.744 120.858 120.200 -0.144 0.000 2.046 70 E HA -0.140 4.211 4.350 0.001 0.000 0.190 70 E C 1.660 178.241 176.600 -0.031 0.000 0.982 70 E CA 0.868 57.230 56.400 -0.062 0.000 0.800 70 E CB 0.056 29.742 29.700 -0.023 0.000 0.756 70 E HN -0.053 nan 8.360 nan 0.000 0.449 71 Q N 0.074 119.830 119.800 -0.073 0.000 2.444 71 Q HA 0.155 4.495 4.340 0.001 0.000 0.206 71 Q C -0.274 175.697 176.000 -0.048 0.000 0.948 71 Q CA 0.138 55.918 55.803 -0.038 0.000 0.946 71 Q CB 0.254 28.957 28.738 -0.058 0.000 1.027 71 Q HN 0.090 nan 8.270 nan 0.000 0.513 72 R N -0.977 119.485 120.500 -0.063 0.000 3.516 72 R HA -0.201 4.139 4.340 0.001 0.000 0.271 72 R C -0.656 175.609 176.300 -0.057 0.000 1.098 72 R CA 0.494 56.560 56.100 -0.055 0.000 0.732 72 R CB -2.913 27.366 30.300 -0.034 0.000 1.152 72 R HN 0.340 nan 8.270 nan 0.000 0.455 73 C N 1.211 120.465 119.300 -0.076 0.000 2.775 73 C HA 0.039 4.499 4.460 0.001 0.000 0.391 73 C C 1.438 176.385 174.990 -0.071 0.000 1.295 73 C CA -0.512 58.463 59.018 -0.072 0.000 2.119 73 C CB 0.310 27.997 27.740 -0.088 0.000 2.705 73 C HN 0.288 nan 8.230 nan 0.000 0.710 74 E N 1.624 121.782 120.200 -0.070 0.000 2.452 74 E HA -0.045 4.306 4.350 0.001 0.000 0.261 74 E C 1.145 177.665 176.600 -0.134 0.000 0.987 74 E CA 0.243 56.591 56.400 -0.087 0.000 0.926 74 E CB 0.318 29.968 29.700 -0.084 0.000 0.934 74 E HN 0.576 nan 8.360 nan 0.000 0.452 75 E N 2.389 122.488 120.200 -0.168 0.000 2.273 75 E HA -0.219 4.132 4.350 0.001 0.000 0.198 75 E C 1.175 177.542 176.600 -0.388 0.000 1.002 75 E CA 1.184 57.450 56.400 -0.224 0.000 0.828 75 E CB 0.188 29.799 29.700 -0.148 0.000 0.747 75 E HN 0.496 nan 8.360 nan 0.000 0.491 76 E N -0.195 119.727 120.200 -0.464 0.000 2.230 76 E HA -0.059 4.292 4.350 0.001 0.000 0.192 76 E C 2.164 178.644 176.600 -0.199 0.000 0.987 76 E CA 0.331 56.488 56.400 -0.404 0.000 0.841 76 E CB 0.119 29.629 29.700 -0.316 0.000 0.783 76 E HN -0.011 nan 8.360 nan 0.000 0.481 77 V N 1.423 121.253 119.914 -0.139 0.000 2.231 77 V HA -0.302 3.818 4.120 0.001 0.000 0.248 77 V C 1.997 178.050 176.094 -0.069 0.000 1.054 77 V CA 2.019 64.264 62.300 -0.092 0.000 1.015 77 V CB -0.577 31.209 31.823 -0.060 0.000 0.638 77 V HN 0.266 nan 8.190 nan 0.000 0.444 78 F N 2.499 122.347 119.950 -0.169 0.000 2.027 78 F HA -0.154 4.374 4.527 0.001 0.000 0.297 78 F C -0.043 175.669 175.800 -0.145 0.000 1.129 78 F CA 2.447 60.354 58.000 -0.155 0.000 1.195 78 F CB -2.081 36.830 39.000 -0.149 0.000 0.960 78 F HN 0.227 nan 8.300 nan 0.000 0.485 79 P HA -0.193 nan 4.420 nan 0.000 0.216 79 P C 2.420 179.474 177.300 -0.409 0.000 1.150 79 P CA 1.662 64.469 63.100 -0.488 0.000 0.837 79 P CB -0.195 31.384 31.700 -0.203 0.000 0.786 80 L N -0.966 120.038 121.223 -0.365 0.000 2.017 80 L HA -0.186 4.154 4.340 0.001 0.000 0.208 80 L C 2.272 178.678 176.870 -0.774 0.000 1.073 80 L CA 1.822 56.351 54.840 -0.519 0.000 0.745 80 L CB -0.887 40.921 42.059 -0.418 0.000 0.894 80 L HN -0.037 nan 8.230 nan 0.000 0.432 81 A N -0.509 122.021 122.820 -0.483 0.000 1.908 81 A HA -0.263 4.058 4.320 0.001 0.000 0.218 81 A C 2.150 179.591 177.584 -0.237 0.000 1.181 81 A CA 1.805 53.671 52.037 -0.284 0.000 0.627 81 A CB -0.414 18.536 19.000 -0.083 0.000 0.818 81 A HN 0.414 nan 8.150 nan 0.000 0.445 82 M N 0.092 119.490 119.600 -0.336 0.000 2.229 82 M HA -0.113 4.368 4.480 0.001 0.000 0.264 82 M C 1.980 178.196 176.300 -0.139 0.000 1.063 82 M CA 1.197 56.353 55.300 -0.241 0.000 1.114 82 M CB -1.710 30.642 32.600 -0.415 0.000 1.387 82 M HN 0.687 nan 8.290 nan 0.000 0.420 83 N N 0.236 118.796 118.700 -0.233 0.000 2.084 83 N HA -0.209 4.531 4.740 0.001 0.000 0.190 83 N C 1.656 177.184 175.510 0.030 0.000 1.030 83 N CA 1.490 54.464 53.050 -0.126 0.000 0.849 83 N CB -0.013 38.340 38.487 -0.222 0.000 1.012 83 N HN 0.221 nan 8.380 nan 0.000 0.423 84 Y N 1.233 121.538 120.300 0.009 0.000 2.145 84 Y HA -0.141 4.410 4.550 0.001 0.000 0.286 84 Y C 2.405 178.332 175.900 0.045 0.000 1.145 84 Y CA 0.379 58.496 58.100 0.028 0.000 1.148 84 Y CB -1.187 37.269 38.460 -0.008 0.000 0.981 84 Y HN 0.074 nan 8.280 nan 0.000 0.507 85 L N 0.546 121.869 121.223 0.166 0.000 1.971 85 L HA -0.256 4.085 4.340 0.001 0.000 0.215 85 L C 1.966 178.872 176.870 0.062 0.000 1.072 85 L CA 2.205 57.107 54.840 0.104 0.000 0.758 85 L CB -0.941 41.164 42.059 0.077 0.000 0.889 85 L HN 0.096 nan 8.230 nan 0.000 0.433 86 D N -0.647 119.801 120.400 0.079 0.000 2.104 86 D HA -0.199 4.442 4.640 0.001 0.000 0.194 86 D C 2.339 178.647 176.300 0.013 0.000 0.994 86 D CA 1.498 55.547 54.000 0.082 0.000 0.830 86 D CB -0.157 40.796 40.800 0.255 0.000 0.959 86 D HN 0.379 nan 8.370 nan 0.000 0.452 87 R N -0.647 119.915 120.500 0.102 0.000 2.096 87 R HA -0.153 4.187 4.340 0.001 0.000 0.235 87 R C 2.323 178.657 176.300 0.056 0.000 1.127 87 R CA 0.900 57.061 56.100 0.102 0.000 0.968 87 R CB -0.394 30.006 30.300 0.167 0.000 0.861 87 R HN 0.300 nan 8.270 nan 0.000 0.440 88 Y N 1.026 121.301 120.300 -0.042 0.000 2.220 88 Y HA -0.070 4.481 4.550 0.001 0.000 0.291 88 Y C 1.747 177.555 175.900 -0.154 0.000 1.129 88 Y CA 1.271 59.333 58.100 -0.064 0.000 1.161 88 Y CB 0.052 38.501 38.460 -0.019 0.000 0.997 88 Y HN -0.060 nan 8.280 nan 0.000 0.522 89 L N -0.747 120.363 121.223 -0.188 0.000 2.465 89 L HA -0.133 4.208 4.340 0.001 0.000 0.224 89 L C 2.208 178.752 176.870 -0.543 0.000 1.145 89 L CA 0.814 55.339 54.840 -0.524 0.000 0.834 89 L CB -0.403 40.978 42.059 -1.129 0.000 0.944 89 L HN 0.143 nan 8.230 nan 0.000 0.451 90 S N -0.515 114.995 115.700 -0.316 0.000 2.406 90 S HA -0.129 4.342 4.470 0.001 0.000 0.228 90 S C 1.783 176.344 174.600 -0.065 0.000 1.020 90 S CA 1.330 59.497 58.200 -0.055 0.000 0.965 90 S CB -0.075 63.150 63.200 0.042 0.000 0.798 90 S HN 0.734 nan 8.310 nan 0.000 0.488 91 C N -0.929 118.279 119.300 -0.153 0.000 3.580 91 C HA 0.570 5.031 4.460 0.001 0.000 0.337 91 C C 0.284 175.145 174.990 -0.215 0.000 1.412 91 C CA -0.714 58.216 59.018 -0.146 0.000 1.797 91 C CB -0.664 26.998 27.740 -0.129 0.000 2.470 91 C HN 0.142 nan 8.230 nan 0.000 0.691 92 V N 2.861 122.567 119.914 -0.348 0.000 2.350 92 V HA 0.423 4.543 4.120 0.001 0.000 0.285 92 V C -2.694 173.271 176.094 -0.215 0.000 1.014 92 V CA -1.112 60.957 62.300 -0.385 0.000 0.831 92 V CB 1.420 32.731 31.823 -0.854 0.000 1.000 92 V HN 0.108 nan 8.190 nan 0.000 0.433 93 P HA 0.251 nan 4.420 nan 0.000 0.273 93 P C 0.167 177.494 177.300 0.044 0.000 1.428 93 P CA 0.038 63.129 63.100 -0.015 0.000 0.995 93 P CB 0.057 31.757 31.700 -0.001 0.000 1.286 94 T N 1.669 116.283 114.554 0.100 0.000 2.881 94 T HA 0.520 4.870 4.350 0.001 0.000 0.278 94 T C 0.418 175.199 174.700 0.135 0.000 0.982 94 T CA -0.940 61.273 62.100 0.188 0.000 0.989 94 T CB 1.381 70.445 68.868 0.327 0.000 1.058 94 T HN 0.142 nan 8.240 nan 0.000 0.529 95 R N -0.028 120.555 120.500 0.139 0.000 2.674 95 R HA 0.390 4.731 4.340 0.001 0.000 0.266 95 R C 1.646 177.981 176.300 0.058 0.000 1.016 95 R CA -0.990 55.163 56.100 0.089 0.000 1.062 95 R CB 1.034 31.385 30.300 0.085 0.000 1.142 95 R HN 0.781 nan 8.270 nan 0.000 0.517 96 K N 1.301 121.725 120.400 0.039 0.000 2.020 96 K HA -0.209 4.111 4.320 0.001 0.000 0.212 96 K C 1.663 178.254 176.600 -0.016 0.000 1.050 96 K CA 2.099 58.396 56.287 0.016 0.000 0.929 96 K CB -0.204 32.307 32.500 0.018 0.000 0.714 96 K HN 0.668 nan 8.250 nan 0.000 0.443 97 A N 0.727 123.536 122.820 -0.018 0.000 2.067 97 A HA -0.137 4.184 4.320 0.001 0.000 0.219 97 A C 1.644 179.167 177.584 -0.100 0.000 1.158 97 A CA 1.229 53.236 52.037 -0.051 0.000 0.661 97 A CB -0.246 18.735 19.000 -0.032 0.000 0.801 97 A HN 0.545 nan 8.150 nan 0.000 0.452 98 Q N -1.077 118.667 119.800 -0.094 0.000 2.360 98 Q HA 0.182 4.522 4.340 0.001 0.000 0.202 98 Q C 1.491 177.340 176.000 -0.251 0.000 0.915 98 Q CA -0.200 55.470 55.803 -0.221 0.000 0.943 98 Q CB 0.046 28.704 28.738 -0.134 0.000 1.064 98 Q HN 0.524 nan 8.270 nan 0.000 0.511 99 L N 1.032 122.172 121.223 -0.139 0.000 2.017 99 L HA -0.222 4.119 4.340 0.001 0.000 0.208 99 L C 2.354 179.135 176.870 -0.148 0.000 1.073 99 L CA 2.007 56.786 54.840 -0.100 0.000 0.745 99 L CB -0.421 41.609 42.059 -0.047 0.000 0.894 99 L HN 0.221 nan 8.230 nan 0.000 0.432 100 Q N -1.183 118.490 119.800 -0.211 0.000 2.084 100 Q HA -0.243 4.098 4.340 0.001 0.000 0.202 100 Q C 2.230 178.097 176.000 -0.221 0.000 0.978 100 Q CA 1.961 57.590 55.803 -0.291 0.000 0.844 100 Q CB -0.257 28.231 28.738 -0.416 0.000 0.898 100 Q HN 0.489 nan 8.270 nan 0.000 0.426 101 L N 0.569 121.610 121.223 -0.303 0.000 2.012 101 L HA -0.178 4.163 4.340 0.001 0.000 0.210 101 L C 2.136 178.793 176.870 -0.355 0.000 1.073 101 L CA 1.650 56.254 54.840 -0.393 0.000 0.748 101 L CB -0.939 40.693 42.059 -0.712 0.000 0.891 101 L HN 0.396 nan 8.230 nan 0.000 0.431 102 L N 0.120 121.111 121.223 -0.386 0.000 2.042 102 L HA -0.033 4.308 4.340 0.001 0.000 0.210 102 L C 2.333 179.162 176.870 -0.068 0.000 1.076 102 L CA 2.138 56.847 54.840 -0.218 0.000 0.749 102 L CB -1.492 40.472 42.059 -0.158 0.000 0.893 102 L HN 0.344 nan 8.230 nan 0.000 0.432 103 G N -1.081 107.723 108.800 0.007 0.000 2.446 103 G HA2 -0.275 3.685 3.960 0.001 0.000 0.217 103 G HA3 -0.275 3.685 3.960 0.001 0.000 0.217 103 G C 1.609 176.617 174.900 0.181 0.000 1.168 103 G CA 0.912 46.102 45.100 0.151 0.000 0.771 103 G HN 0.657 nan 8.290 nan 0.000 0.551 104 A N 0.088 123.025 122.820 0.195 0.000 1.902 104 A HA 0.059 4.380 4.320 0.001 0.000 0.217 104 A C 2.629 180.250 177.584 0.063 0.000 1.181 104 A CA 1.906 54.038 52.037 0.157 0.000 0.623 104 A CB -0.695 18.407 19.000 0.171 0.000 0.818 104 A HN 0.271 nan 8.150 nan 0.000 0.443 105 V N -0.561 119.371 119.914 0.029 0.000 2.255 105 V HA -0.365 3.756 4.120 0.001 0.000 0.247 105 V C 2.703 178.811 176.094 0.022 0.000 1.051 105 V CA 2.168 64.478 62.300 0.016 0.000 1.018 105 V CB -1.266 30.567 31.823 0.017 0.000 0.641 105 V HN 0.722 nan 8.190 nan 0.000 0.445 106 C N -0.788 118.541 119.300 0.049 0.000 2.398 106 C HA -0.259 4.201 4.460 0.001 0.000 0.276 106 C C 2.755 177.838 174.990 0.155 0.000 1.222 106 C CA 1.732 60.840 59.018 0.151 0.000 1.746 106 C CB -0.933 26.901 27.740 0.156 0.000 2.039 106 C HN 0.606 nan 8.230 nan 0.000 0.470 107 M N 0.217 119.862 119.600 0.076 0.000 2.082 107 M HA -0.189 4.291 4.480 0.001 0.000 0.258 107 M C 2.026 178.341 176.300 0.026 0.000 1.071 107 M CA 1.843 57.157 55.300 0.024 0.000 1.103 107 M CB -0.690 31.886 32.600 -0.039 0.000 1.307 107 M HN 0.359 nan 8.290 nan 0.000 0.409 108 L N 0.082 121.317 121.223 0.019 0.000 1.963 108 L HA -0.265 4.076 4.340 0.001 0.000 0.220 108 L C 2.111 178.991 176.870 0.016 0.000 1.076 108 L CA 2.099 56.945 54.840 0.010 0.000 0.772 108 L CB -1.019 41.043 42.059 0.005 0.000 0.892 108 L HN 0.447 nan 8.230 nan 0.000 0.435 109 L N -0.666 120.565 121.223 0.014 0.000 1.971 109 L HA -0.280 4.060 4.340 0.001 0.000 0.215 109 L C 2.730 179.672 176.870 0.120 0.000 1.072 109 L CA 1.612 56.445 54.840 -0.010 0.000 0.758 109 L CB -1.115 40.847 42.059 -0.161 0.000 0.889 109 L HN 0.481 nan 8.230 nan 0.000 0.433 110 A N -0.813 122.183 122.820 0.292 0.000 1.903 110 A HA -0.324 3.997 4.320 0.001 0.000 0.219 110 A C 2.539 180.167 177.584 0.072 0.000 1.191 110 A CA 2.544 54.721 52.037 0.233 0.000 0.638 110 A CB -0.974 18.054 19.000 0.046 0.000 0.823 110 A HN 0.431 nan 8.150 nan 0.000 0.451 111 S N -0.757 114.963 115.700 0.034 0.000 2.356 111 S HA -0.184 4.287 4.470 0.001 0.000 0.223 111 S C 2.034 176.638 174.600 0.008 0.000 1.032 111 S CA 1.763 59.964 58.200 0.002 0.000 1.005 111 S CB -0.342 62.851 63.200 -0.012 0.000 0.867 111 S HN 0.582 nan 8.310 nan 0.000 0.449 112 K N -0.020 120.388 120.400 0.012 0.000 2.211 112 K HA -0.090 4.230 4.320 0.001 0.000 0.204 112 K C 1.841 178.449 176.600 0.013 0.000 1.047 112 K CA 1.192 57.483 56.287 0.007 0.000 0.935 112 K CB -0.205 32.291 32.500 -0.007 0.000 0.728 112 K HN 0.320 nan 8.250 nan 0.000 0.452 113 L N -0.323 120.915 121.223 0.026 0.000 2.416 113 L HA 0.042 4.382 4.340 0.001 0.000 0.216 113 L C 1.622 178.503 176.870 0.017 0.000 1.098 113 L CA 1.155 56.014 54.840 0.031 0.000 0.840 113 L CB 0.283 42.379 42.059 0.063 0.000 0.981 113 L HN -0.109 nan 8.230 nan 0.000 0.462 114 R N -0.982 119.521 120.500 0.006 0.000 2.549 114 R HA 0.283 4.624 4.340 0.001 0.000 0.361 114 R C -0.551 175.738 176.300 -0.018 0.000 0.969 114 R CA 0.007 56.100 56.100 -0.012 0.000 1.158 114 R CB 0.561 30.842 30.300 -0.031 0.000 1.456 114 R HN 0.206 nan 8.270 nan 0.000 0.540 115 E N -0.943 119.250 120.200 -0.011 0.000 2.266 115 E HA 0.145 4.495 4.350 0.001 0.000 0.268 115 E C -0.319 176.278 176.600 -0.006 0.000 0.879 115 E CA -0.461 55.930 56.400 -0.014 0.000 0.762 115 E CB 2.249 31.938 29.700 -0.019 0.000 1.199 115 E HN -0.159 nan 8.360 nan 0.000 0.422 116 T N 0.918 115.468 114.554 -0.006 0.000 2.684 116 T HA -0.077 4.273 4.350 0.001 0.000 0.267 116 T C 0.669 175.369 174.700 0.000 0.000 1.036 116 T CA 1.318 63.418 62.100 -0.001 0.000 1.148 116 T CB 0.107 68.974 68.868 -0.002 0.000 0.863 116 T HN 0.356 nan 8.240 nan 0.000 0.436 117 T N 3.535 118.088 114.554 -0.002 0.000 3.155 117 T HA 0.449 4.800 4.350 0.001 0.000 0.384 117 T C -2.554 172.145 174.700 -0.002 0.000 1.351 117 T CA -1.174 60.926 62.100 0.000 0.000 1.198 117 T CB 1.519 70.387 68.868 0.001 0.000 1.106 117 T HN 0.177 nan 8.240 nan 0.000 0.564 118 P HA 0.222 nan 4.420 nan 0.000 0.272 118 P C -0.195 177.105 177.300 0.000 0.000 1.254 118 P CA -0.671 62.428 63.100 -0.002 0.000 0.795 118 P CB 0.585 32.286 31.700 0.002 0.000 1.022 119 L N 0.183 121.405 121.223 -0.002 0.000 2.380 119 L HA 0.238 4.579 4.340 0.001 0.000 0.273 119 L C 1.264 178.143 176.870 0.015 0.000 1.138 119 L CA -0.447 54.396 54.840 0.005 0.000 0.832 119 L CB 0.022 42.077 42.059 -0.007 0.000 1.124 119 L HN 0.462 nan 8.230 nan 0.000 0.454 120 T N -0.579 113.990 114.554 0.024 0.000 2.828 120 T HA 0.246 4.596 4.350 0.001 0.000 0.290 120 T C 1.194 175.916 174.700 0.036 0.000 1.019 120 T CA -0.661 61.455 62.100 0.027 0.000 1.031 120 T CB 1.029 69.913 68.868 0.028 0.000 1.001 120 T HN 0.630 nan 8.240 nan 0.000 0.531 121 I N -1.602 118.989 120.570 0.035 0.000 3.111 121 I HA 0.103 4.274 4.170 0.001 0.000 0.272 121 I C 1.892 178.039 176.117 0.050 0.000 1.268 121 I CA 0.718 62.043 61.300 0.042 0.000 1.467 121 I CB -0.300 37.723 38.000 0.040 0.000 1.087 121 I HN 0.669 nan 8.210 nan 0.000 0.467 122 E N 1.538 121.766 120.200 0.047 0.000 2.122 122 E HA -0.085 4.266 4.350 0.001 0.000 0.190 122 E C 1.901 178.524 176.600 0.039 0.000 0.977 122 E CA 0.496 56.925 56.400 0.048 0.000 0.820 122 E CB 0.129 29.855 29.700 0.044 0.000 0.770 122 E HN 0.513 nan 8.360 nan 0.000 0.462 123 K N 0.643 121.072 120.400 0.049 0.000 2.057 123 K HA -0.094 4.226 4.320 0.001 0.000 0.207 123 K C 2.168 178.867 176.600 0.164 0.000 1.049 123 K CA 0.819 57.148 56.287 0.069 0.000 0.931 123 K CB -0.063 32.494 32.500 0.094 0.000 0.714 123 K HN 0.131 nan 8.250 nan 0.000 0.440 124 L N 0.224 121.540 121.223 0.155 0.000 2.291 124 L HA -0.161 4.180 4.340 0.001 0.000 0.214 124 L C 2.622 179.591 176.870 0.166 0.000 1.120 124 L CA 0.354 55.311 54.840 0.195 0.000 0.799 124 L CB -0.265 41.857 42.059 0.105 0.000 0.925 124 L HN 0.312 nan 8.230 nan 0.000 0.446 125 C N 0.576 119.919 119.300 0.072 0.000 2.440 125 C HA -0.105 4.355 4.460 0.001 0.000 0.278 125 C C 2.665 177.552 174.990 -0.173 0.000 1.295 125 C CA 0.781 59.804 59.018 0.009 0.000 1.738 125 C CB -0.543 27.223 27.740 0.043 0.000 1.987 125 C HN 0.606 nan 8.230 nan 0.000 0.492 126 I N -2.632 117.799 120.570 -0.230 0.000 2.761 126 I HA -0.055 4.115 4.170 0.001 0.000 0.261 126 I C 2.094 178.039 176.117 -0.285 0.000 1.198 126 I CA 1.493 62.511 61.300 -0.471 0.000 1.482 126 I CB -0.875 36.922 38.000 -0.338 0.000 1.100 126 I HN 0.270 nan 8.210 nan 0.000 0.445 127 Y N 2.622 122.899 120.300 -0.037 0.000 2.373 127 Y HA -0.125 4.426 4.550 0.001 0.000 0.293 127 Y C 2.679 178.745 175.900 0.276 0.000 1.129 127 Y CA 1.640 59.812 58.100 0.119 0.000 1.226 127 Y CB -0.063 38.454 38.460 0.095 0.000 1.000 127 Y HN 0.336 nan 8.280 nan 0.000 0.549 128 T N -3.070 111.663 114.554 0.298 0.000 3.252 128 T HA 0.010 4.361 4.350 0.001 0.000 0.250 128 T C 0.477 175.174 174.700 -0.004 0.000 1.123 128 T CA 0.544 62.721 62.100 0.128 0.000 1.006 128 T CB -0.389 68.514 68.868 0.058 0.000 0.992 128 T HN 0.247 nan 8.240 nan 0.000 0.547 129 D N 1.977 122.358 120.400 -0.032 0.000 2.811 129 D HA -0.254 4.386 4.640 0.001 0.000 0.231 129 D C 0.154 176.460 176.300 0.010 0.000 1.157 129 D CA 1.150 55.123 54.000 -0.044 0.000 0.716 129 D CB -2.084 38.722 40.800 0.010 0.000 1.077 129 D HN 0.930 nan 8.370 nan 0.000 0.428 130 H N -4.152 114.930 119.070 0.020 0.000 2.958 130 H HA -0.255 4.301 4.556 0.001 0.000 0.274 130 H C 1.406 176.728 175.328 -0.010 0.000 1.184 130 H CA 1.141 57.193 56.048 0.006 0.000 1.143 130 H CB -1.424 28.338 29.762 -0.000 0.000 1.297 130 H HN 0.329 nan 8.280 nan 0.000 0.356 131 A N 0.055 122.902 122.820 0.045 0.000 2.067 131 A HA 0.264 4.585 4.320 0.001 0.000 0.217 131 A C 0.971 178.542 177.584 -0.021 0.000 1.156 131 A CA 1.078 53.114 52.037 -0.002 0.000 0.683 131 A CB 0.621 19.590 19.000 -0.052 0.000 0.808 131 A HN 0.118 nan 8.150 nan 0.000 0.455 132 V N 2.200 122.103 119.914 -0.017 0.000 2.313 132 V HA 0.286 4.407 4.120 0.001 0.000 0.278 132 V C 0.354 176.457 176.094 0.016 0.000 1.017 132 V CA -0.350 61.929 62.300 -0.035 0.000 0.823 132 V CB 0.851 32.636 31.823 -0.062 0.000 1.010 132 V HN 0.509 nan 8.190 nan 0.000 0.443 133 S N 6.720 122.433 115.700 0.021 0.000 2.585 133 S HA 0.278 4.748 4.470 0.001 0.000 0.273 133 S C -1.182 173.446 174.600 0.047 0.000 1.339 133 S CA -0.891 57.338 58.200 0.048 0.000 1.028 133 S CB 0.959 64.183 63.200 0.041 0.000 0.906 133 S HN 0.572 nan 8.310 nan 0.000 0.528 134 P HA -0.146 nan 4.420 nan 0.000 0.219 134 P C 1.183 178.516 177.300 0.056 0.000 1.146 134 P CA 1.131 64.264 63.100 0.056 0.000 0.808 134 P CB 0.052 31.785 31.700 0.056 0.000 0.779 135 R N 0.055 120.589 120.500 0.056 0.000 2.073 135 R HA -0.114 4.227 4.340 0.001 0.000 0.234 135 R C 2.681 179.036 176.300 0.092 0.000 1.134 135 R CA 1.439 57.578 56.100 0.065 0.000 0.952 135 R CB -0.704 29.631 30.300 0.059 0.000 0.850 135 R HN 0.317 nan 8.270 nan 0.000 0.433 136 Q N 0.286 120.139 119.800 0.088 0.000 2.135 136 Q HA -0.170 4.171 4.340 0.001 0.000 0.204 136 Q C 2.048 178.141 176.000 0.155 0.000 0.981 136 Q CA 1.073 56.953 55.803 0.129 0.000 0.856 136 Q CB -0.083 28.660 28.738 0.008 0.000 0.902 136 Q HN 0.156 nan 8.270 nan 0.000 0.425 137 L N 0.593 121.864 121.223 0.081 0.000 2.093 137 L HA -0.143 4.198 4.340 0.001 0.000 0.208 137 L C 2.099 179.031 176.870 0.103 0.000 1.085 137 L CA 1.634 56.520 54.840 0.077 0.000 0.755 137 L CB -0.194 41.892 42.059 0.046 0.000 0.904 137 L HN 0.046 nan 8.230 nan 0.000 0.435 138 R N -0.679 119.875 120.500 0.090 0.000 2.066 138 R HA -0.130 4.210 4.340 0.001 0.000 0.232 138 R C 1.927 178.276 176.300 0.083 0.000 1.131 138 R CA 1.534 57.677 56.100 0.071 0.000 0.955 138 R CB -0.590 29.746 30.300 0.060 0.000 0.851 138 R HN 0.371 nan 8.270 nan 0.000 0.432 139 D N -0.154 120.318 120.400 0.120 0.000 2.097 139 D HA -0.180 4.461 4.640 0.001 0.000 0.195 139 D C 1.678 178.023 176.300 0.076 0.000 0.989 139 D CA 1.118 55.175 54.000 0.095 0.000 0.827 139 D CB -0.237 40.637 40.800 0.123 0.000 0.966 139 D HN 0.260 nan 8.370 nan 0.000 0.456 140 W N 1.926 123.207 121.300 -0.032 0.000 2.465 140 W HA -0.025 4.636 4.660 0.001 0.000 0.268 140 W C 2.364 178.822 176.519 -0.102 0.000 1.242 140 W CA 0.449 57.758 57.345 -0.061 0.000 1.248 140 W CB -0.250 29.168 29.460 -0.070 0.000 1.118 140 W HN 0.101 nan 8.180 nan 0.000 0.587 141 E N 0.068 120.326 120.200 0.095 0.000 2.077 141 E HA -0.194 4.157 4.350 0.001 0.000 0.193 141 E C 1.891 178.412 176.600 -0.132 0.000 0.989 141 E CA 1.736 58.114 56.400 -0.038 0.000 0.800 141 E CB -0.101 29.573 29.700 -0.043 0.000 0.746 141 E HN 0.090 nan 8.360 nan 0.000 0.452 142 V N 1.266 121.130 119.914 -0.084 0.000 2.548 142 V HA -0.209 3.911 4.120 0.001 0.000 0.249 142 V C 2.362 178.401 176.094 -0.091 0.000 1.055 142 V CA 1.117 63.366 62.300 -0.085 0.000 1.065 142 V CB -0.387 31.437 31.823 0.003 0.000 0.681 142 V HN 0.291 nan 8.190 nan 0.000 0.462 143 L N 0.074 121.224 121.223 -0.121 0.000 2.027 143 L HA -0.076 4.264 4.340 0.001 0.000 0.206 143 L C 2.361 179.190 176.870 -0.068 0.000 1.074 143 L CA 1.880 56.625 54.840 -0.158 0.000 0.745 143 L CB -0.446 41.369 42.059 -0.407 0.000 0.898 143 L HN 0.124 nan 8.230 nan 0.000 0.433 144 V N -0.515 119.345 119.914 -0.091 0.000 2.358 144 V HA -0.281 3.839 4.120 0.001 0.000 0.246 144 V C 2.563 178.591 176.094 -0.110 0.000 1.047 144 V CA 1.788 64.054 62.300 -0.056 0.000 1.035 144 V CB -0.537 31.177 31.823 -0.181 0.000 0.658 144 V HN 0.406 nan 8.190 nan 0.000 0.452 145 L N 0.432 121.481 121.223 -0.290 0.000 2.012 145 L HA -0.143 4.198 4.340 0.001 0.000 0.210 145 L C 2.639 179.362 176.870 -0.246 0.000 1.073 145 L CA 1.970 56.481 54.840 -0.548 0.000 0.748 145 L CB -1.088 40.266 42.059 -1.175 0.000 0.891 145 L HN 0.473 nan 8.230 nan 0.000 0.431 146 G N -0.665 108.119 108.800 -0.025 0.000 2.418 146 G HA2 -0.216 3.744 3.960 0.001 0.000 0.217 146 G HA3 -0.216 3.744 3.960 0.001 0.000 0.217 146 G C 1.664 176.626 174.900 0.104 0.000 1.158 146 G CA 0.376 45.578 45.100 0.170 0.000 0.771 146 G HN 0.127 nan 8.290 nan 0.000 0.545 147 K N 0.073 120.510 120.400 0.062 0.000 2.217 147 K HA 0.160 4.481 4.320 0.001 0.000 0.202 147 K C 2.030 178.660 176.600 0.050 0.000 1.051 147 K CA 0.388 56.699 56.287 0.040 0.000 0.952 147 K CB -0.151 32.374 32.500 0.041 0.000 0.736 147 K HN 0.360 nan 8.250 nan 0.000 0.453 148 L N 0.514 121.775 121.223 0.063 0.000 2.653 148 L HA 0.144 4.484 4.340 0.001 0.000 0.231 148 L C 0.042 176.970 176.870 0.097 0.000 1.153 148 L CA -0.103 54.775 54.840 0.063 0.000 0.933 148 L CB -0.125 41.942 42.059 0.014 0.000 1.175 148 L HN 0.069 nan 8.230 nan 0.000 0.473 149 K N -0.375 120.112 120.400 0.144 0.000 3.012 149 K HA -0.252 4.069 4.320 0.001 0.000 0.259 149 K C -0.423 176.393 176.600 0.359 0.000 0.989 149 K CA 0.681 57.107 56.287 0.232 0.000 0.728 149 K CB -1.410 31.169 32.500 0.132 0.000 1.260 149 K HN 0.410 nan 8.250 nan 0.000 0.480 150 W N -1.361 119.933 121.300 -0.010 0.000 3.904 150 W HA -0.238 4.423 4.660 0.001 0.000 0.312 150 W C 0.260 176.783 176.519 0.007 0.000 1.159 150 W CA 1.220 58.553 57.345 -0.019 0.000 0.704 150 W CB -1.567 27.886 29.460 -0.012 0.000 2.209 150 W HN 0.325 nan 8.180 nan 0.000 1.468 151 D N 1.109 121.631 120.400 0.205 0.000 2.494 151 D HA 0.295 4.936 4.640 0.001 0.000 0.217 151 D C 0.834 177.263 176.300 0.216 0.000 1.153 151 D CA 0.222 54.359 54.000 0.229 0.000 0.954 151 D CB -0.129 40.819 40.800 0.246 0.000 1.034 151 D HN 0.213 nan 8.370 nan 0.000 0.518 152 L N 1.435 122.731 121.223 0.123 0.000 2.701 152 L HA 0.300 4.641 4.340 0.001 0.000 0.238 152 L C 1.550 178.483 176.870 0.105 0.000 1.106 152 L CA -0.169 54.724 54.840 0.088 0.000 0.898 152 L CB 0.302 42.275 42.059 -0.143 0.000 1.188 152 L HN 0.253 nan 8.230 nan 0.000 0.508 153 A N 1.535 124.363 122.820 0.013 0.000 2.900 153 A HA 0.496 4.817 4.320 0.001 0.000 0.246 153 A C 0.957 178.272 177.584 -0.449 0.000 1.725 153 A CA 0.042 52.018 52.037 -0.101 0.000 1.400 153 A CB -0.942 18.044 19.000 -0.023 0.000 0.973 153 A HN 0.251 nan 8.150 nan 0.000 0.635 154 A N -0.068 122.398 122.820 -0.592 0.000 2.386 154 A HA 0.511 4.831 4.320 0.001 0.000 0.248 154 A C 0.200 177.414 177.584 -0.616 0.000 1.082 154 A CA -0.205 51.097 52.037 -1.225 0.000 0.789 154 A CB 0.359 19.045 19.000 -0.524 0.000 1.025 154 A HN 0.580 nan 8.150 nan 0.000 0.490 155 V N 3.582 123.216 119.914 -0.467 0.000 2.385 155 V HA 0.340 4.461 4.120 0.001 0.000 0.269 155 V C 0.278 176.373 176.094 0.002 0.000 1.043 155 V CA 0.115 62.338 62.300 -0.129 0.000 0.906 155 V CB 0.023 31.852 31.823 0.010 0.000 0.995 155 V HN 0.690 nan 8.190 nan 0.000 0.467 156 I N 2.304 122.871 120.570 -0.004 0.000 2.910 156 I HA 0.760 4.931 4.170 0.001 0.000 0.310 156 I C 1.393 177.619 176.117 0.183 0.000 1.043 156 I CA -0.850 60.490 61.300 0.066 0.000 1.053 156 I CB 1.899 39.890 38.000 -0.015 0.000 1.242 156 I HN 0.499 nan 8.210 nan 0.000 0.452 157 A N 1.982 124.926 122.820 0.207 0.000 1.929 157 A HA -0.329 3.992 4.320 0.001 0.000 0.221 157 A C 2.171 179.928 177.584 0.287 0.000 1.211 157 A CA 2.733 54.931 52.037 0.268 0.000 0.657 157 A CB -1.646 17.429 19.000 0.125 0.000 0.827 157 A HN 1.024 nan 8.150 nan 0.000 0.462 158 H N -0.247 118.888 119.070 0.109 0.000 2.426 158 H HA -0.128 4.428 4.556 0.001 0.000 0.298 158 H C 0.925 176.306 175.328 0.090 0.000 1.107 158 H CA 1.712 57.809 56.048 0.082 0.000 1.298 158 H CB -0.017 29.763 29.762 0.030 0.000 1.377 158 H HN 0.444 nan 8.280 nan 0.000 0.519 159 D N -0.684 119.813 120.400 0.162 0.000 2.392 159 D HA -0.094 4.547 4.640 0.001 0.000 0.228 159 D C 0.752 177.017 176.300 -0.058 0.000 1.003 159 D CA 0.591 54.602 54.000 0.017 0.000 0.917 159 D CB -0.115 40.595 40.800 -0.150 0.000 0.890 159 D HN 0.460 nan 8.370 nan 0.000 0.532 160 F N -0.234 119.801 119.950 0.141 0.000 2.717 160 F HA 0.194 4.722 4.527 0.001 0.000 0.295 160 F C 2.028 177.930 175.800 0.170 0.000 1.117 160 F CA -0.206 57.896 58.000 0.170 0.000 1.361 160 F CB 0.062 39.102 39.000 0.066 0.000 1.112 160 F HN -0.134 nan 8.300 nan 0.000 0.594 161 L N 0.134 121.466 121.223 0.182 0.000 1.941 161 L HA -0.343 3.997 4.340 0.001 0.000 0.224 161 L C 2.817 179.724 176.870 0.062 0.000 1.081 161 L CA 1.803 56.665 54.840 0.037 0.000 0.784 161 L CB -1.200 40.758 42.059 -0.167 0.000 0.894 161 L HN 0.193 nan 8.230 nan 0.000 0.436 162 A N -0.198 122.621 122.820 -0.001 0.000 1.915 162 A HA -0.274 4.047 4.320 0.001 0.000 0.220 162 A C 1.999 179.598 177.584 0.025 0.000 1.198 162 A CA 2.265 54.249 52.037 -0.087 0.000 0.647 162 A CB -1.086 17.775 19.000 -0.233 0.000 0.825 162 A HN 0.380 nan 8.150 nan 0.000 0.456 163 F N 0.262 120.310 119.950 0.164 0.000 2.113 163 F HA -0.097 4.431 4.527 0.001 0.000 0.297 163 F C 2.243 178.138 175.800 0.159 0.000 1.103 163 F CA 1.521 59.624 58.000 0.171 0.000 1.248 163 F CB -0.443 38.628 39.000 0.119 0.000 0.999 163 F HN 0.384 nan 8.300 nan 0.000 0.475 164 I N -2.058 118.702 120.570 0.317 0.000 3.111 164 I HA -0.071 4.099 4.170 0.001 0.000 0.272 164 I C 1.685 177.863 176.117 0.102 0.000 1.268 164 I CA 1.092 62.504 61.300 0.187 0.000 1.467 164 I CB -0.465 37.623 38.000 0.147 0.000 1.087 164 I HN 0.159 nan 8.210 nan 0.000 0.467 165 L N 0.566 121.826 121.223 0.062 0.000 2.127 165 L HA -0.065 4.276 4.340 0.001 0.000 0.203 165 L C 2.538 179.379 176.870 -0.050 0.000 1.080 165 L CA 1.209 56.030 54.840 -0.032 0.000 0.768 165 L CB -0.702 41.289 42.059 -0.114 0.000 0.924 165 L HN 0.246 nan 8.230 nan 0.000 0.444 166 H N -0.406 118.668 119.070 0.007 0.000 2.421 166 H HA -0.058 4.498 4.556 0.001 0.000 0.298 166 H C 1.361 176.704 175.328 0.024 0.000 1.087 166 H CA 1.018 57.068 56.048 0.004 0.000 1.330 166 H CB 0.149 29.906 29.762 -0.009 0.000 1.388 166 H HN 0.070 nan 8.280 nan 0.000 0.526 167 R N 0.919 121.515 120.500 0.160 0.000 3.192 167 R HA 0.166 4.506 4.340 0.001 0.000 0.264 167 R C -0.579 175.760 176.300 0.065 0.000 1.464 167 R CA -0.005 56.160 56.100 0.108 0.000 1.309 167 R CB -0.029 30.338 30.300 0.111 0.000 1.283 167 R HN 0.240 nan 8.270 nan 0.000 0.584 168 L N -1.466 119.786 121.223 0.048 0.000 2.211 168 L HA 0.333 4.674 4.340 0.001 0.000 0.259 168 L C 1.066 177.947 176.870 0.019 0.000 1.031 168 L CA -0.648 54.206 54.840 0.024 0.000 0.877 168 L CB 1.615 43.679 42.059 0.007 0.000 1.457 168 L HN -0.042 nan 8.230 nan 0.000 0.466 169 S N -0.317 115.389 115.700 0.010 0.000 2.573 169 S HA 0.451 4.922 4.470 0.001 0.000 0.244 169 S C -0.201 174.401 174.600 0.002 0.000 0.984 169 S CA -0.516 57.689 58.200 0.008 0.000 1.001 169 S CB -0.637 62.567 63.200 0.007 0.000 0.788 169 S HN 0.310 nan 8.310 nan 0.000 0.456 170 L N 2.138 123.359 121.223 -0.004 0.000 2.334 170 L HA 0.641 4.982 4.340 0.001 0.000 0.273 170 L C -2.405 174.455 176.870 -0.017 0.000 1.013 170 L CA -2.342 52.490 54.840 -0.012 0.000 0.816 170 L CB 1.665 43.713 42.059 -0.019 0.000 1.278 170 L HN 0.079 nan 8.230 nan 0.000 0.431 171 P HA 0.336 nan 4.420 nan 0.000 0.286 171 P C -0.098 177.182 177.300 -0.033 0.000 1.261 171 P CA -0.710 62.379 63.100 -0.018 0.000 0.821 171 P CB 1.179 32.874 31.700 -0.009 0.000 1.013 172 R N 0.529 121.006 120.500 -0.038 0.000 2.303 172 R HA -0.109 4.232 4.340 0.001 0.000 0.225 172 R C 0.656 176.936 176.300 -0.032 0.000 1.114 172 R CA 1.104 57.173 56.100 -0.050 0.000 1.007 172 R CB -0.307 29.969 30.300 -0.041 0.000 0.861 172 R HN 0.503 nan 8.270 nan 0.000 0.471 173 D N -0.068 120.320 120.400 -0.021 0.000 2.263 173 D HA -0.116 4.524 4.640 0.001 0.000 0.208 173 D C 1.208 177.499 176.300 -0.015 0.000 0.971 173 D CA 1.161 55.152 54.000 -0.015 0.000 0.867 173 D CB 0.095 40.889 40.800 -0.010 0.000 0.929 173 D HN 0.202 nan 8.370 nan 0.000 0.492 174 R N -0.518 119.971 120.500 -0.019 0.000 2.531 174 R HA 0.218 4.559 4.340 0.001 0.000 0.316 174 R C 1.470 177.759 176.300 -0.019 0.000 0.955 174 R CA -0.119 55.972 56.100 -0.016 0.000 1.120 174 R CB 0.504 30.797 30.300 -0.012 0.000 1.361 174 R HN 0.103 nan 8.270 nan 0.000 0.534 175 Q N 0.611 120.393 119.800 -0.031 0.000 2.291 175 Q HA -0.068 4.272 4.340 0.001 0.000 0.206 175 Q C 1.936 177.921 176.000 -0.025 0.000 0.976 175 Q CA 1.316 57.094 55.803 -0.041 0.000 0.875 175 Q CB 0.079 28.770 28.738 -0.079 0.000 0.927 175 Q HN 0.309 nan 8.270 nan 0.000 0.450 176 A N 1.159 123.969 122.820 -0.017 0.000 1.851 176 A HA -0.205 4.115 4.320 0.001 0.000 0.216 176 A C 2.026 179.615 177.584 0.008 0.000 1.195 176 A CA 1.199 53.232 52.037 -0.007 0.000 0.622 176 A CB -0.774 18.222 19.000 -0.007 0.000 0.831 176 A HN 0.327 nan 8.150 nan 0.000 0.444 177 L N -0.521 120.708 121.223 0.010 0.000 2.056 177 L HA -0.151 4.190 4.340 0.001 0.000 0.207 177 L C 2.605 179.510 176.870 0.058 0.000 1.078 177 L CA 1.119 55.973 54.840 0.023 0.000 0.749 177 L CB -0.388 41.674 42.059 0.004 0.000 0.901 177 L HN 0.287 nan 8.230 nan 0.000 0.433 178 V N 0.071 120.014 119.914 0.048 0.000 2.287 178 V HA -0.365 3.755 4.120 0.001 0.000 0.248 178 V C 2.505 178.648 176.094 0.082 0.000 1.053 178 V CA 2.131 64.477 62.300 0.076 0.000 1.027 178 V CB -0.624 31.219 31.823 0.035 0.000 0.646 178 V HN 0.463 nan 8.190 nan 0.000 0.447 179 K N 0.250 120.671 120.400 0.035 0.000 2.057 179 K HA -0.257 4.063 4.320 0.001 0.000 0.207 179 K C 2.317 178.945 176.600 0.047 0.000 1.049 179 K CA 1.944 58.240 56.287 0.016 0.000 0.931 179 K CB -0.159 32.334 32.500 -0.011 0.000 0.714 179 K HN 0.412 nan 8.250 nan 0.000 0.440 180 K N -0.371 120.068 120.400 0.066 0.000 2.001 180 K HA -0.233 4.087 4.320 0.001 0.000 0.208 180 K C 2.250 178.918 176.600 0.114 0.000 1.048 180 K CA 1.830 58.162 56.287 0.076 0.000 0.932 180 K CB -0.275 32.261 32.500 0.060 0.000 0.715 180 K HN 0.226 nan 8.250 nan 0.000 0.437 181 H N 0.179 119.272 119.070 0.039 0.000 2.387 181 H HA -0.024 4.533 4.556 0.001 0.000 0.299 181 H C 1.544 176.969 175.328 0.162 0.000 1.099 181 H CA 1.824 57.911 56.048 0.064 0.000 1.315 181 H CB -0.247 29.575 29.762 0.100 0.000 1.380 181 H HN 0.350 nan 8.280 nan 0.000 0.513 182 A N 0.107 123.000 122.820 0.120 0.000 2.019 182 A HA -0.177 4.143 4.320 0.001 0.000 0.219 182 A C 2.242 179.880 177.584 0.091 0.000 1.164 182 A CA 1.585 53.691 52.037 0.116 0.000 0.644 182 A CB -0.387 18.635 19.000 0.037 0.000 0.805 182 A HN 0.634 nan 8.150 nan 0.000 0.449 183 Q N -0.847 118.983 119.800 0.050 0.000 2.311 183 Q HA -0.091 4.249 4.340 0.001 0.000 0.203 183 Q C 2.213 178.225 176.000 0.019 0.000 0.954 183 Q CA 1.544 57.388 55.803 0.069 0.000 0.885 183 Q CB -0.214 28.595 28.738 0.119 0.000 0.963 183 Q HN 0.895 nan 8.270 nan 0.000 0.471 184 T N -2.044 112.457 114.554 -0.088 0.000 2.942 184 T HA -0.071 4.280 4.350 0.001 0.000 0.265 184 T C 1.460 176.009 174.700 -0.252 0.000 1.062 184 T CA 0.615 62.598 62.100 -0.196 0.000 1.139 184 T CB -0.278 68.411 68.868 -0.298 0.000 0.883 184 T HN 0.096 nan 8.240 nan 0.000 0.468 185 F N 1.471 121.325 119.950 -0.160 0.000 2.186 185 F HA 0.244 4.772 4.527 0.001 0.000 0.299 185 F C 2.284 177.987 175.800 -0.162 0.000 1.090 185 F CA 0.631 58.523 58.000 -0.181 0.000 1.307 185 F CB -0.575 38.290 39.000 -0.226 0.000 1.019 185 F HN 0.113 nan 8.300 nan 0.000 0.489 186 L N -0.557 120.711 121.223 0.075 0.000 2.046 186 L HA -0.208 4.132 4.340 0.001 0.000 0.208 186 L C 2.704 179.607 176.870 0.054 0.000 1.077 186 L CA 1.207 56.073 54.840 0.044 0.000 0.747 186 L CB -1.016 41.105 42.059 0.103 0.000 0.896 186 L HN 0.146 nan 8.230 nan 0.000 0.432 187 A N -0.198 122.671 122.820 0.082 0.000 1.930 187 A HA -0.182 4.138 4.320 0.001 0.000 0.217 187 A C 2.306 179.956 177.584 0.111 0.000 1.175 187 A CA 1.208 53.346 52.037 0.168 0.000 0.627 187 A CB -0.640 18.392 19.000 0.053 0.000 0.815 187 A HN 0.389 nan 8.150 nan 0.000 0.443 188 L N -0.268 120.953 121.223 -0.004 0.000 1.989 188 L HA -0.271 4.070 4.340 0.001 0.000 0.211 188 L C 2.582 179.451 176.870 -0.001 0.000 1.071 188 L CA 2.309 57.139 54.840 -0.016 0.000 0.749 188 L CB -0.605 41.430 42.059 -0.040 0.000 0.890 188 L HN 0.521 nan 8.230 nan 0.000 0.431 189 C N 0.070 119.291 119.300 -0.132 0.000 2.398 189 C HA -0.206 4.254 4.460 0.001 0.000 0.276 189 C C 3.063 178.074 174.990 0.034 0.000 1.222 189 C CA 0.837 59.719 59.018 -0.227 0.000 1.746 189 C CB -1.436 26.048 27.740 -0.426 0.000 2.039 189 C HN 0.731 nan 8.230 nan 0.000 0.470 190 A N 0.712 123.530 122.820 -0.003 0.000 2.019 190 A HA -0.174 4.146 4.320 0.001 0.000 0.219 190 A C 2.230 179.821 177.584 0.012 0.000 1.164 190 A CA 2.415 54.401 52.037 -0.085 0.000 0.644 190 A CB -0.849 17.930 19.000 -0.368 0.000 0.805 190 A HN 0.738 nan 8.150 nan 0.000 0.449 191 T N -3.319 111.306 114.554 0.119 0.000 3.009 191 T HA 0.019 4.370 4.350 0.001 0.000 0.258 191 T C 0.574 175.389 174.700 0.191 0.000 1.063 191 T CA 0.650 62.815 62.100 0.108 0.000 1.139 191 T CB -0.175 68.586 68.868 -0.178 0.000 0.890 191 T HN 0.250 nan 8.240 nan 0.000 0.471 192 D N 0.346 120.891 120.400 0.241 0.000 2.280 192 D HA 0.160 4.801 4.640 0.001 0.000 0.243 192 D C 0.116 176.571 176.300 0.258 0.000 1.129 192 D CA -0.711 53.462 54.000 0.288 0.000 0.848 192 D CB 1.015 42.046 40.800 0.385 0.000 1.107 192 D HN 0.181 nan 8.370 nan 0.000 0.471 193 Y N 2.765 123.129 120.300 0.108 0.000 2.403 193 Y HA -0.229 4.322 4.550 0.001 0.000 0.291 193 Y C 2.312 178.205 175.900 -0.012 0.000 1.143 193 Y CA 2.064 60.221 58.100 0.096 0.000 1.257 193 Y CB -0.099 38.448 38.460 0.145 0.000 0.984 193 Y HN 0.477 nan 8.280 nan 0.000 0.550 194 T N -3.027 111.419 114.554 -0.181 0.000 2.929 194 T HA -0.202 4.148 4.350 0.001 0.000 0.271 194 T C 1.304 175.577 174.700 -0.713 0.000 1.085 194 T CA 1.412 63.235 62.100 -0.462 0.000 1.125 194 T CB -0.920 67.561 68.868 -0.645 0.000 0.874 194 T HN 0.324 nan 8.240 nan 0.000 0.494 195 F N 0.613 120.364 119.950 -0.332 0.000 2.695 195 F HA 0.639 5.167 4.527 0.001 0.000 0.303 195 F C 2.506 178.194 175.800 -0.186 0.000 1.091 195 F CA -0.353 57.322 58.000 -0.542 0.000 1.300 195 F CB -0.258 38.465 39.000 -0.462 0.000 1.071 195 F HN 0.179 nan 8.300 nan 0.000 0.578 196 A N 0.918 123.684 122.820 -0.090 0.000 1.892 196 A HA -0.215 4.106 4.320 0.001 0.000 0.218 196 A C 2.151 179.743 177.584 0.013 0.000 1.188 196 A CA 1.684 53.664 52.037 -0.095 0.000 0.631 196 A CB -0.466 18.297 19.000 -0.396 0.000 0.822 196 A HN 0.257 nan 8.150 nan 0.000 0.447 197 M N -1.573 118.046 119.600 0.032 0.000 2.595 197 M HA 0.116 4.597 4.480 0.001 0.000 0.248 197 M C -0.306 176.090 176.300 0.160 0.000 1.119 197 M CA 0.096 55.441 55.300 0.075 0.000 1.079 197 M CB -0.760 31.847 32.600 0.011 0.000 1.472 197 M HN 0.304 nan 8.290 nan 0.000 0.501 198 Y N 2.090 122.393 120.300 0.006 0.000 2.497 198 Y HA 0.134 4.684 4.550 0.001 0.000 0.334 198 Y C -1.737 174.181 175.900 0.030 0.000 1.199 198 Y CA -2.325 55.797 58.100 0.035 0.000 1.425 198 Y CB -0.680 37.842 38.460 0.103 0.000 1.291 198 Y HN 0.042 nan 8.280 nan 0.000 0.562 199 P HA 0.033 nan 4.420 nan 0.000 0.268 199 P C -2.057 175.290 177.300 0.079 0.000 1.204 199 P CA -0.984 62.156 63.100 0.066 0.000 0.768 199 P CB 0.549 32.244 31.700 -0.008 0.000 0.842 200 P HA -0.252 nan 4.420 nan 0.000 0.216 200 P C 1.560 178.837 177.300 -0.038 0.000 1.153 200 P CA 1.945 65.133 63.100 0.147 0.000 0.858 200 P CB -0.302 31.597 31.700 0.332 0.000 0.789 201 S N -1.258 114.226 115.700 -0.359 0.000 2.370 201 S HA -0.213 4.258 4.470 0.001 0.000 0.226 201 S C 2.052 176.401 174.600 -0.418 0.000 1.033 201 S CA 1.392 59.023 58.200 -0.949 0.000 1.011 201 S CB -1.471 61.148 63.200 -0.969 0.000 0.852 201 S HN 0.065 nan 8.310 nan 0.000 0.457 202 M N 0.974 120.459 119.600 -0.190 0.000 2.132 202 M HA 0.066 4.547 4.480 0.001 0.000 0.263 202 M C 2.026 178.313 176.300 -0.021 0.000 1.065 202 M CA 1.446 56.703 55.300 -0.072 0.000 1.122 202 M CB -0.316 32.291 32.600 0.011 0.000 1.365 202 M HN 0.335 nan 8.290 nan 0.000 0.411 203 I N 0.261 120.838 120.570 0.012 0.000 2.226 203 I HA -0.260 3.910 4.170 0.001 0.000 0.245 203 I C 2.605 178.680 176.117 -0.070 0.000 1.100 203 I CA 1.228 62.512 61.300 -0.027 0.000 1.374 203 I CB -0.669 37.326 38.000 -0.009 0.000 1.057 203 I HN 0.350 nan 8.210 nan 0.000 0.413 204 A N -0.023 122.762 122.820 -0.059 0.000 1.841 204 A HA -0.236 4.084 4.320 0.001 0.000 0.214 204 A C 2.444 179.982 177.584 -0.075 0.000 1.195 204 A CA 2.429 54.444 52.037 -0.038 0.000 0.611 204 A CB -1.204 17.820 19.000 0.041 0.000 0.835 204 A HN 0.354 nan 8.150 nan 0.000 0.443 205 T N -0.965 113.520 114.554 -0.114 0.000 2.929 205 T HA 0.007 4.358 4.350 0.001 0.000 0.271 205 T C 1.621 176.264 174.700 -0.096 0.000 1.085 205 T CA 1.938 63.980 62.100 -0.097 0.000 1.125 205 T CB -0.452 68.347 68.868 -0.115 0.000 0.874 205 T HN 0.491 nan 8.240 nan 0.000 0.494 206 G N 0.250 108.989 108.800 -0.102 0.000 2.441 206 G HA2 -0.069 3.891 3.960 0.001 0.000 0.212 206 G HA3 -0.069 3.891 3.960 0.001 0.000 0.212 206 G C 1.899 176.678 174.900 -0.202 0.000 1.164 206 G CA 0.902 45.933 45.100 -0.116 0.000 0.811 206 G HN 0.632 nan 8.290 nan 0.000 0.535 207 S N 0.081 115.652 115.700 -0.216 0.000 2.461 207 S HA 0.123 4.594 4.470 0.001 0.000 0.228 207 S C 2.213 176.623 174.600 -0.317 0.000 1.005 207 S CA 0.476 58.484 58.200 -0.319 0.000 0.942 207 S CB -0.100 63.011 63.200 -0.148 0.000 0.776 207 S HN 0.271 nan 8.310 nan 0.000 0.514 208 I N 1.656 122.119 120.570 -0.178 0.000 2.928 208 I HA 0.104 4.274 4.170 0.001 0.000 0.266 208 I C 2.184 178.221 176.117 -0.132 0.000 1.234 208 I CA 0.735 61.962 61.300 -0.121 0.000 1.483 208 I CB -0.354 37.607 38.000 -0.064 0.000 1.097 208 I HN 0.461 nan 8.210 nan 0.000 0.455 209 G N -0.064 108.637 108.800 -0.165 0.000 2.426 209 G HA2 -0.126 3.834 3.960 0.001 0.000 0.214 209 G HA3 -0.126 3.834 3.960 0.001 0.000 0.214 209 G C 1.728 176.510 174.900 -0.197 0.000 1.156 209 G CA 0.555 45.571 45.100 -0.140 0.000 0.802 209 G HN 0.459 nan 8.290 nan 0.000 0.534 210 A N 1.104 123.705 122.820 -0.365 0.000 1.972 210 A HA 0.296 4.616 4.320 0.001 0.000 0.219 210 A C 2.703 180.025 177.584 -0.437 0.000 1.169 210 A CA 2.168 53.886 52.037 -0.531 0.000 0.635 210 A CB -0.545 17.826 19.000 -1.049 0.000 0.810 210 A HN 0.635 nan 8.150 nan 0.000 0.446 211 A N -0.698 121.905 122.820 -0.363 0.000 1.855 211 A HA 0.080 4.401 4.320 0.001 0.000 0.213 211 A C 2.174 179.839 177.584 0.134 0.000 1.195 211 A CA 1.509 53.582 52.037 0.061 0.000 0.610 211 A CB -0.946 18.102 19.000 0.080 0.000 0.837 211 A HN 0.361 nan 8.150 nan 0.000 0.444 212 V N 0.165 120.093 119.914 0.025 0.000 2.407 212 V HA -0.298 3.822 4.120 0.001 0.000 0.248 212 V C 2.675 178.781 176.094 0.021 0.000 1.055 212 V CA 2.319 64.633 62.300 0.025 0.000 1.049 212 V CB -0.749 31.071 31.823 -0.005 0.000 0.662 212 V HN 0.746 nan 8.190 nan 0.000 0.455 213 Q N -0.037 119.763 119.800 -0.000 0.000 2.230 213 Q HA -0.074 4.267 4.340 0.001 0.000 0.202 213 Q C 2.033 178.052 176.000 0.032 0.000 0.963 213 Q CA 1.368 57.172 55.803 0.002 0.000 0.866 213 Q CB -0.220 28.505 28.738 -0.022 0.000 0.931 213 Q HN 0.656 nan 8.270 nan 0.000 0.452 214 G N -0.604 108.241 108.800 0.075 0.000 2.985 214 G HA2 0.075 4.036 3.960 0.001 0.000 0.209 214 G HA3 0.075 4.036 3.960 0.001 0.000 0.209 214 G C 0.809 175.742 174.900 0.055 0.000 1.165 214 G CA 0.013 45.177 45.100 0.107 0.000 0.776 214 G HN 0.279 nan 8.290 nan 0.000 0.541 215 L N -0.479 120.772 121.223 0.047 0.000 3.086 215 L HA 0.381 4.722 4.340 0.001 0.000 0.274 215 L C 1.313 178.189 176.870 0.009 0.000 1.184 215 L CA 0.152 55.001 54.840 0.015 0.000 1.002 215 L CB 0.461 42.537 42.059 0.029 0.000 1.383 215 L HN 0.286 nan 8.230 nan 0.000 0.582 222 G N 0.693 109.491 108.800 -0.005 0.000 2.459 222 G HA2 0.121 4.082 3.960 0.001 0.000 0.213 222 G HA3 0.121 4.082 3.960 0.001 0.000 0.213 222 G C 0.615 175.509 174.900 -0.009 0.000 1.155 222 G CA 1.070 46.165 45.100 -0.009 0.000 0.811 222 G HN 0.617 nan 8.290 nan 0.000 0.534 223 D N 1.022 121.418 120.400 -0.006 0.000 2.117 223 D HA -0.048 4.592 4.640 0.001 0.000 0.197 223 D C 2.380 178.676 176.300 -0.006 0.000 0.987 223 D CA 0.942 54.939 54.000 -0.006 0.000 0.829 223 D CB -0.161 40.636 40.800 -0.004 0.000 0.961 223 D HN 0.428 nan 8.370 nan 0.000 0.460 224 E N -0.062 120.135 120.200 -0.005 0.000 2.204 224 E HA -0.078 4.273 4.350 0.001 0.000 0.194 224 E C 2.089 178.685 176.600 -0.006 0.000 0.989 224 E CA 0.184 56.582 56.400 -0.004 0.000 0.824 224 E CB 0.051 29.750 29.700 -0.002 0.000 0.756 224 E HN 0.259 nan 8.360 nan 0.000 0.477 225 L N 0.823 122.041 121.223 -0.008 0.000 2.068 225 L HA -0.125 4.216 4.340 0.001 0.000 0.204 225 L C 2.631 179.492 176.870 -0.016 0.000 1.076 225 L CA 1.602 56.435 54.840 -0.011 0.000 0.753 225 L CB -0.384 41.666 42.059 -0.015 0.000 0.910 225 L HN 0.266 nan 8.230 nan 0.000 0.439 226 T N -3.676 110.867 114.554 -0.018 0.000 2.833 226 T HA -0.189 4.161 4.350 0.001 0.000 0.269 226 T C 1.549 176.238 174.700 -0.017 0.000 1.054 226 T CA 1.222 63.309 62.100 -0.021 0.000 1.135 226 T CB -0.322 68.534 68.868 -0.020 0.000 0.869 226 T HN 0.401 nan 8.240 nan 0.000 0.466 227 E N 0.643 120.836 120.200 -0.012 0.000 2.216 227 E HA 0.115 4.465 4.350 0.001 0.000 0.192 227 E C 2.172 178.767 176.600 -0.007 0.000 0.988 227 E CA 0.414 56.809 56.400 -0.010 0.000 0.834 227 E CB -0.179 29.517 29.700 -0.007 0.000 0.772 227 E HN 0.473 nan 8.360 nan 0.000 0.479 228 L N 0.650 121.869 121.223 -0.006 0.000 2.027 228 L HA -0.183 4.158 4.340 0.001 0.000 0.206 228 L C 2.402 179.271 176.870 -0.001 0.000 1.074 228 L CA 0.906 55.745 54.840 -0.001 0.000 0.745 228 L CB -0.194 41.866 42.059 0.001 0.000 0.898 228 L HN 0.154 nan 8.230 nan 0.000 0.433 229 L N -0.837 120.380 121.223 -0.010 0.000 2.017 229 L HA -0.192 4.149 4.340 0.001 0.000 0.208 229 L C 2.824 179.681 176.870 -0.022 0.000 1.073 229 L CA 1.191 56.022 54.840 -0.015 0.000 0.745 229 L CB -0.751 41.291 42.059 -0.029 0.000 0.894 229 L HN 0.239 nan 8.230 nan 0.000 0.432 230 A N 0.361 123.167 122.820 -0.024 0.000 1.902 230 A HA -0.133 4.188 4.320 0.001 0.000 0.217 230 A C 2.378 179.949 177.584 -0.021 0.000 1.181 230 A CA 1.677 53.697 52.037 -0.029 0.000 0.623 230 A CB -1.285 17.700 19.000 -0.025 0.000 0.818 230 A HN 0.452 nan 8.150 nan 0.000 0.443 231 G N -0.246 108.548 108.800 -0.011 0.000 2.470 231 G HA2 -0.136 3.825 3.960 0.001 0.000 0.220 231 G HA3 -0.136 3.825 3.960 0.001 0.000 0.220 231 G C 1.428 176.330 174.900 0.003 0.000 1.121 231 G CA 1.104 46.202 45.100 -0.004 0.000 0.766 231 G HN 0.516 nan 8.290 nan 0.000 0.553 232 I N 1.016 121.589 120.570 0.005 0.000 2.206 232 I HA -0.078 4.092 4.170 0.001 0.000 0.239 232 I C 2.960 179.083 176.117 0.010 0.000 1.078 232 I CA 1.668 62.981 61.300 0.021 0.000 1.367 232 I CB -0.540 37.483 38.000 0.038 0.000 1.078 232 I HN 0.232 nan 8.210 nan 0.000 0.413 233 T N -1.518 113.022 114.554 -0.023 0.000 3.148 233 T HA 0.211 4.562 4.350 0.001 0.000 0.253 233 T C 1.533 176.200 174.700 -0.055 0.000 1.134 233 T CA 0.450 62.513 62.100 -0.063 0.000 1.051 233 T CB 0.119 68.889 68.868 -0.163 0.000 0.959 233 T HN 0.608 nan 8.240 nan 0.000 0.525 234 G N 1.857 110.637 108.800 -0.034 0.000 2.155 234 G HA2 -0.291 3.670 3.960 0.001 0.000 0.257 234 G HA3 -0.291 3.670 3.960 0.001 0.000 0.257 234 G C 0.300 175.178 174.900 -0.038 0.000 0.983 234 G CA 0.526 45.609 45.100 -0.028 0.000 0.676 234 G HN 1.125 nan 8.290 nan 0.000 0.528 235 T N -1.739 112.785 114.554 -0.051 0.000 2.788 235 T HA 0.585 4.935 4.350 0.001 0.000 0.287 235 T C 0.219 174.897 174.700 -0.038 0.000 1.007 235 T CA -0.166 61.903 62.100 -0.053 0.000 1.005 235 T CB 1.793 70.620 68.868 -0.067 0.000 1.012 235 T HN 0.367 nan 8.240 nan 0.000 0.530 236 E N 0.156 120.334 120.200 -0.036 0.000 2.313 236 E HA 0.272 4.623 4.350 0.001 0.000 0.272 236 E C 1.095 177.681 176.600 -0.024 0.000 1.038 236 E CA -0.734 55.650 56.400 -0.027 0.000 0.863 236 E CB 1.543 31.227 29.700 -0.026 0.000 1.060 236 E HN 0.412 nan 8.360 nan 0.000 0.402 237 V N 2.606 122.509 119.914 -0.018 0.000 2.407 237 V HA -0.260 3.861 4.120 0.001 0.000 0.248 237 V C 1.374 177.461 176.094 -0.012 0.000 1.055 237 V CA 1.799 64.090 62.300 -0.015 0.000 1.049 237 V CB -0.530 31.285 31.823 -0.012 0.000 0.662 237 V HN 0.650 nan 8.190 nan 0.000 0.455 238 D N -0.020 120.373 120.400 -0.011 0.000 2.078 238 D HA -0.180 4.460 4.640 0.001 0.000 0.193 238 D C 2.264 178.561 176.300 -0.005 0.000 0.990 238 D CA 1.912 55.907 54.000 -0.008 0.000 0.827 238 D CB -0.685 40.109 40.800 -0.010 0.000 0.975 238 D HN 0.464 nan 8.370 nan 0.000 0.451 239 C N 0.863 120.156 119.300 -0.012 0.000 2.388 239 C HA -0.163 4.298 4.460 0.001 0.000 0.277 239 C C 2.775 177.770 174.990 0.009 0.000 1.210 239 C CA 0.260 59.272 59.018 -0.010 0.000 1.743 239 C CB -1.166 26.555 27.740 -0.032 0.000 2.047 239 C HN 0.315 nan 8.230 nan 0.000 0.458 240 L N 1.105 122.325 121.223 -0.005 0.000 2.021 240 L HA -0.200 4.140 4.340 0.001 0.000 0.215 240 L C 2.628 179.500 176.870 0.003 0.000 1.074 240 L CA 1.877 56.713 54.840 -0.006 0.000 0.760 240 L CB -0.785 41.259 42.059 -0.024 0.000 0.889 240 L HN 0.304 nan 8.230 nan 0.000 0.433 241 R N -1.066 119.435 120.500 0.002 0.000 2.070 241 R HA -0.115 4.225 4.340 0.001 0.000 0.232 241 R C 2.255 178.570 176.300 0.024 0.000 1.138 241 R CA 1.467 57.570 56.100 0.005 0.000 0.936 241 R CB -0.782 29.520 30.300 0.002 0.000 0.839 241 R HN 0.510 nan 8.270 nan 0.000 0.429 242 A N 0.495 123.337 122.820 0.036 0.000 1.940 242 A HA -0.259 4.061 4.320 0.001 0.000 0.219 242 A C 2.420 180.065 177.584 0.103 0.000 1.176 242 A CA 1.774 53.847 52.037 0.059 0.000 0.631 242 A CB -1.117 17.915 19.000 0.054 0.000 0.814 242 A HN 0.605 nan 8.150 nan 0.000 0.446 243 C N -0.981 118.391 119.300 0.121 0.000 2.462 243 C HA -0.118 4.343 4.460 0.001 0.000 0.278 243 C C 2.778 177.833 174.990 0.108 0.000 1.253 243 C CA 1.683 60.818 59.018 0.195 0.000 1.713 243 C CB -1.249 26.611 27.740 0.200 0.000 2.049 243 C HN 0.741 nan 8.230 nan 0.000 0.477 244 Q N 0.181 119.997 119.800 0.027 0.000 2.096 244 Q HA -0.250 4.091 4.340 0.001 0.000 0.204 244 Q C 2.065 178.051 176.000 -0.023 0.000 0.982 244 Q CA 2.241 58.017 55.803 -0.046 0.000 0.850 244 Q CB -0.196 28.500 28.738 -0.069 0.000 0.901 244 Q HN 0.753 nan 8.270 nan 0.000 0.422 245 E N -0.031 120.182 120.200 0.021 0.000 2.106 245 E HA -0.230 4.120 4.350 0.001 0.000 0.192 245 E C 1.992 178.640 176.600 0.079 0.000 0.984 245 E CA 1.043 57.466 56.400 0.038 0.000 0.806 245 E CB -0.033 29.690 29.700 0.039 0.000 0.750 245 E HN 0.427 nan 8.360 nan 0.000 0.458 246 Q N 0.675 120.549 119.800 0.123 0.000 2.119 246 Q HA -0.142 4.199 4.340 0.001 0.000 0.201 246 Q C 2.105 178.272 176.000 0.277 0.000 0.972 246 Q CA 0.975 56.890 55.803 0.186 0.000 0.847 246 Q CB 0.080 28.950 28.738 0.220 0.000 0.903 246 Q HN 0.295 nan 8.270 nan 0.000 0.433 247 I N 0.544 121.235 120.570 0.202 0.000 2.202 247 I HA -0.261 3.910 4.170 0.001 0.000 0.242 247 I C 1.931 178.137 176.117 0.149 0.000 1.091 247 I CA 1.369 62.721 61.300 0.086 0.000 1.368 247 I CB -0.276 37.627 38.000 -0.162 0.000 1.058 247 I HN 0.249 nan 8.210 nan 0.000 0.410 248 E N 1.085 121.345 120.200 0.099 0.000 2.153 248 E HA -0.198 4.153 4.350 0.001 0.000 0.194 248 E C 2.280 178.970 176.600 0.150 0.000 0.988 248 E CA 1.271 57.759 56.400 0.147 0.000 0.811 248 E CB -0.184 29.558 29.700 0.070 0.000 0.746 248 E HN 0.529 nan 8.360 nan 0.000 0.466 249 A N 1.300 124.199 122.820 0.132 0.000 1.929 249 A HA 0.049 4.369 4.320 0.001 0.000 0.216 249 A C 2.357 180.022 177.584 0.135 0.000 1.176 249 A CA 1.261 53.368 52.037 0.117 0.000 0.628 249 A CB -0.408 18.651 19.000 0.099 0.000 0.816 249 A HN 0.274 nan 8.150 nan 0.000 0.444 250 A N -0.611 122.322 122.820 0.188 0.000 1.969 250 A HA 0.049 4.369 4.320 0.001 0.000 0.218 250 A C 2.071 179.759 177.584 0.172 0.000 1.169 250 A CA 1.515 53.678 52.037 0.210 0.000 0.635 250 A CB -0.490 18.730 19.000 0.368 0.000 0.810 250 A HN 0.534 nan 8.150 nan 0.000 0.445 251 L N 0.146 121.467 121.223 0.164 0.000 2.027 251 L HA -0.120 4.221 4.340 0.001 0.000 0.206 251 L C 2.450 179.376 176.870 0.094 0.000 1.074 251 L CA 1.969 56.880 54.840 0.117 0.000 0.745 251 L CB -0.420 41.720 42.059 0.135 0.000 0.898 251 L HN 0.379 nan 8.230 nan 0.000 0.433 252 R N -0.587 119.972 120.500 0.099 0.000 2.237 252 R HA -0.052 4.289 4.340 0.001 0.000 0.219 252 R C 1.316 177.655 176.300 0.066 0.000 1.080 252 R CA 1.179 57.325 56.100 0.075 0.000 0.995 252 R CB -0.233 30.112 30.300 0.074 0.000 0.875 252 R HN 0.493 nan 8.270 nan 0.000 0.462 253 E N 0.694 120.940 120.200 0.077 0.000 2.501 253 E HA 0.044 4.395 4.350 0.001 0.000 0.201 253 E C -0.021 176.624 176.600 0.075 0.000 1.016 253 E CA -0.185 56.255 56.400 0.067 0.000 0.920 253 E CB 0.795 30.534 29.700 0.065 0.000 1.023 253 E HN 0.235 nan 8.360 nan 0.000 0.474 254 S N 0.000 115.756 115.700 0.093 0.000 2.498 254 S HA 0.000 4.471 4.470 0.001 0.000 0.327 254 S CA 0.000 58.271 58.200 0.119 0.000 1.107 254 S CB 0.000 63.300 63.200 0.168 0.000 0.593 254 S HN 0.000 nan 8.310 nan 0.000 0.517