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 1udh_1_A DATA FIRST_RESID 17 DATA SEQUENCE LDWTTFRRVF LIDDAWRPLM EPELANPLTA HLLAEYNRRC QTEEVLPPRE DATA SEQUENCE DVFSWTRYCT PDEVRVVIIG QDPYHHPGQA HGLAFSVRAN VPPPPSLRNV DATA SEQUENCE LAAVKNCYPE ARMSGHGCLE KWARDGVLLL NTTLTVKRGA AASHSRIGWD DATA SEQUENCE RFVGGVIRRL AARRPGLVFM LWGTHAQNAI RPDPRVHCVL KFSHPSPLSK DATA SEQUENCE VPFGTCQHFL VANRYLETRS ISPIDWSV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.920 176.870 0.083 0.000 1.165 17 L CA 0.000 54.884 54.840 0.074 0.000 0.813 17 L CB 0.000 42.092 42.059 0.055 0.000 0.961 18 D N 0.903 121.368 120.400 0.108 0.000 2.084 18 D HA -0.165 4.458 4.640 -0.028 0.000 0.199 18 D C 1.540 177.941 176.300 0.169 0.000 0.981 18 D CA 2.120 56.190 54.000 0.116 0.000 0.841 18 D CB 0.094 40.956 40.800 0.104 0.000 0.997 18 D HN 0.683 nan 8.370 nan 0.000 0.454 19 W N 1.120 122.473 121.300 0.089 0.000 2.338 19 W HA -0.210 4.433 4.660 -0.028 0.000 0.304 19 W C 1.640 178.257 176.519 0.164 0.000 1.212 19 W CA 1.889 59.322 57.345 0.146 0.000 1.264 19 W CB -0.609 28.914 29.460 0.104 0.000 1.142 19 W HN -0.002 nan 8.180 nan 0.000 0.512 20 T N 0.673 115.274 114.554 0.078 0.000 2.720 20 T HA -0.208 4.125 4.350 -0.028 0.000 0.268 20 T C 1.621 176.252 174.700 -0.115 0.000 1.037 20 T CA 2.566 64.648 62.100 -0.030 0.000 1.144 20 T CB -0.672 68.238 68.868 0.071 0.000 0.864 20 T HN 0.121 nan 8.240 nan 0.000 0.444 21 T N 1.469 115.996 114.554 -0.045 0.000 2.812 21 T HA 0.043 4.377 4.350 -0.028 0.000 0.264 21 T C 1.535 176.197 174.700 -0.065 0.000 1.042 21 T CA 0.694 62.767 62.100 -0.044 0.000 1.140 21 T CB -0.410 68.462 68.868 0.006 0.000 0.870 21 T HN 0.373 nan 8.240 nan 0.000 0.445 22 F N 2.505 122.322 119.950 -0.222 0.000 2.102 22 F HA -0.014 4.495 4.527 -0.030 0.000 0.298 22 F C 2.534 178.126 175.800 -0.348 0.000 1.105 22 F CA 1.206 59.074 58.000 -0.220 0.000 1.239 22 F CB -0.217 38.660 39.000 -0.204 0.000 0.991 22 F HN -0.129 nan 8.300 nan 0.000 0.474 23 R N 0.779 120.883 120.500 -0.660 0.000 2.096 23 R HA -0.200 4.124 4.340 -0.028 0.000 0.235 23 R C 2.526 178.566 176.300 -0.433 0.000 1.127 23 R CA 1.717 57.359 56.100 -0.763 0.000 0.968 23 R CB -0.527 29.235 30.300 -0.898 0.000 0.861 23 R HN 0.359 nan 8.270 nan 0.000 0.440 24 R N 0.089 120.401 120.500 -0.313 0.000 2.092 24 R HA -0.061 4.262 4.340 -0.028 0.000 0.231 24 R C 2.141 178.296 176.300 -0.241 0.000 1.119 24 R CA 1.335 57.306 56.100 -0.215 0.000 0.970 24 R CB -0.115 30.096 30.300 -0.149 0.000 0.864 24 R HN 0.083 nan 8.270 nan 0.000 0.440 25 V N 0.372 120.094 119.914 -0.321 0.000 2.343 25 V HA -0.193 3.910 4.120 -0.028 0.000 0.247 25 V C 1.491 177.270 176.094 -0.525 0.000 1.051 25 V CA 1.666 63.699 62.300 -0.445 0.000 1.036 25 V CB -0.411 31.049 31.823 -0.605 0.000 0.654 25 V HN 0.268 nan 8.190 nan 0.000 0.451 26 F N -1.181 118.556 119.950 -0.354 0.000 2.695 26 F HA 0.439 4.948 4.527 -0.030 0.000 0.303 26 F C 0.616 176.249 175.800 -0.279 0.000 1.091 26 F CA -0.712 57.103 58.000 -0.308 0.000 1.300 26 F CB -0.101 38.584 39.000 -0.525 0.000 1.071 26 F HN -0.085 nan 8.300 nan 0.000 0.578 27 L N 0.482 121.619 121.223 -0.143 0.000 3.677 27 L HA -0.266 4.058 4.340 -0.028 0.000 0.464 27 L C -0.300 176.476 176.870 -0.158 0.000 1.278 27 L CA 0.362 55.124 54.840 -0.130 0.000 0.806 27 L CB -2.235 39.776 42.059 -0.079 0.000 1.610 27 L HN 0.072 nan 8.230 nan 0.000 0.867 28 I N -0.051 120.369 120.570 -0.250 0.000 2.474 28 I HA 0.126 4.279 4.170 -0.028 0.000 0.287 28 I C 1.132 177.215 176.117 -0.056 0.000 1.048 28 I CA -0.230 60.919 61.300 -0.251 0.000 1.383 28 I CB 0.790 38.525 38.000 -0.441 0.000 1.412 28 I HN 0.209 nan 8.210 nan 0.000 0.531 29 D N 5.454 125.868 120.400 0.022 0.000 2.390 29 D HA -0.074 4.549 4.640 -0.028 0.000 0.249 29 D C 0.623 177.119 176.300 0.327 0.000 1.144 29 D CA -0.017 54.078 54.000 0.158 0.000 0.880 29 D CB 1.102 42.019 40.800 0.195 0.000 1.182 29 D HN 0.520 nan 8.370 nan 0.000 0.451 30 D N 3.062 123.635 120.400 0.288 0.000 2.221 30 D HA -0.151 4.473 4.640 -0.028 0.000 0.204 30 D C 1.684 178.113 176.300 0.214 0.000 0.982 30 D CA 0.720 54.925 54.000 0.341 0.000 0.857 30 D CB 0.121 41.068 40.800 0.246 0.000 0.934 30 D HN 0.581 nan 8.370 nan 0.000 0.475 31 A N -0.362 122.557 122.820 0.165 0.000 2.076 31 A HA -0.179 4.124 4.320 -0.028 0.000 0.220 31 A C 1.611 179.127 177.584 -0.113 0.000 1.160 31 A CA 0.859 52.898 52.037 0.003 0.000 0.653 31 A CB -0.910 18.069 19.000 -0.035 0.000 0.801 31 A HN 0.307 nan 8.150 nan 0.000 0.455 32 W N -0.752 120.590 121.300 0.070 0.000 3.290 32 W HA 0.262 4.907 4.660 -0.025 0.000 0.287 32 W C 2.045 178.530 176.519 -0.057 0.000 1.288 32 W CA 0.029 57.416 57.345 0.071 0.000 1.725 32 W CB 0.008 29.554 29.460 0.143 0.000 1.103 32 W HN 0.311 nan 8.180 nan 0.000 0.670 33 R N 1.658 122.076 120.500 -0.137 0.000 2.113 33 R HA -0.202 4.122 4.340 -0.028 0.000 0.244 33 R C -0.519 175.461 176.300 -0.533 0.000 1.142 33 R CA 2.140 57.718 56.100 -0.869 0.000 0.953 33 R CB -1.465 28.203 30.300 -1.052 0.000 0.860 33 R HN 0.027 nan 8.270 nan 0.000 0.438 34 P HA -0.128 nan 4.420 nan 0.000 0.222 34 P C 0.991 178.222 177.300 -0.115 0.000 1.147 34 P CA 1.126 64.105 63.100 -0.201 0.000 0.790 34 P CB 0.043 31.647 31.700 -0.160 0.000 0.780 35 L N -1.971 119.224 121.223 -0.046 0.000 2.307 35 L HA 0.158 4.481 4.340 -0.028 0.000 0.211 35 L C 2.747 179.666 176.870 0.081 0.000 1.099 35 L CA 1.532 56.406 54.840 0.056 0.000 0.816 35 L CB -0.821 41.348 42.059 0.183 0.000 0.952 35 L HN -0.129 nan 8.230 nan 0.000 0.455 36 M N -1.877 117.789 119.600 0.110 0.000 2.657 36 M HA 0.003 4.466 4.480 -0.028 0.000 0.262 36 M C 2.017 178.400 176.300 0.139 0.000 1.213 36 M CA 0.526 55.934 55.300 0.180 0.000 1.182 36 M CB -0.048 32.864 32.600 0.520 0.000 1.303 36 M HN 0.128 nan 8.290 nan 0.000 0.501 37 E N 1.467 121.658 120.200 -0.016 0.000 2.070 37 E HA -0.210 4.124 4.350 -0.028 0.000 0.197 37 E C -0.911 175.704 176.600 0.026 0.000 1.004 37 E CA 1.645 58.056 56.400 0.019 0.000 0.805 37 E CB -0.681 28.900 29.700 -0.198 0.000 0.744 37 E HN 0.251 nan 8.360 nan 0.000 0.451 38 P HA -0.152 nan 4.420 nan 0.000 0.218 38 P C 0.728 178.035 177.300 0.011 0.000 1.148 38 P CA 1.126 64.222 63.100 -0.006 0.000 0.822 38 P CB 0.036 31.724 31.700 -0.021 0.000 0.784 39 E N -0.596 119.608 120.200 0.006 0.000 2.152 39 E HA -0.057 4.276 4.350 -0.028 0.000 0.192 39 E C 2.077 178.745 176.600 0.114 0.000 0.983 39 E CA 0.687 57.104 56.400 0.029 0.000 0.818 39 E CB -0.740 28.873 29.700 -0.145 0.000 0.758 39 E HN 0.336 nan 8.360 nan 0.000 0.467 40 L N 0.469 121.740 121.223 0.080 0.000 2.079 40 L HA -0.171 4.152 4.340 -0.028 0.000 0.210 40 L C 2.379 179.258 176.870 0.016 0.000 1.081 40 L CA 1.219 56.061 54.840 0.002 0.000 0.752 40 L CB -0.505 41.513 42.059 -0.068 0.000 0.896 40 L HN 0.067 nan 8.230 nan 0.000 0.433 41 A N -0.771 122.067 122.820 0.030 0.000 2.119 41 A HA -0.115 4.188 4.320 -0.028 0.000 0.217 41 A C 1.159 178.760 177.584 0.029 0.000 1.153 41 A CA 0.297 52.349 52.037 0.025 0.000 0.692 41 A CB -0.525 18.490 19.000 0.025 0.000 0.799 41 A HN 0.392 nan 8.150 nan 0.000 0.458 42 N N 0.462 119.188 118.700 0.044 0.000 2.447 42 N HA 0.078 4.802 4.740 -0.028 0.000 0.263 42 N C -1.959 173.582 175.510 0.051 0.000 1.226 42 N CA -1.498 51.584 53.050 0.053 0.000 0.906 42 N CB 1.131 39.663 38.487 0.074 0.000 1.060 42 N HN -0.053 nan 8.380 nan 0.000 0.468 43 P HA -0.097 nan 4.420 nan 0.000 0.218 43 P C 1.454 178.819 177.300 0.108 0.000 1.148 43 P CA 0.998 64.128 63.100 0.050 0.000 0.822 43 P CB 0.282 32.028 31.700 0.077 0.000 0.784 44 L N -1.567 119.740 121.223 0.140 0.000 2.131 44 L HA -0.158 4.166 4.340 -0.028 0.000 0.210 44 L C 2.157 179.102 176.870 0.124 0.000 1.092 44 L CA 1.564 56.511 54.840 0.177 0.000 0.759 44 L CB -1.382 40.747 42.059 0.117 0.000 0.903 44 L HN 0.050 nan 8.230 nan 0.000 0.435 45 T N -0.191 114.415 114.554 0.087 0.000 2.821 45 T HA -0.127 4.207 4.350 -0.028 0.000 0.267 45 T C 2.034 176.713 174.700 -0.034 0.000 1.046 45 T CA 1.177 63.307 62.100 0.050 0.000 1.139 45 T CB -0.151 68.780 68.868 0.105 0.000 0.871 45 T HN 0.452 nan 8.240 nan 0.000 0.454 46 A N 1.399 124.181 122.820 -0.064 0.000 1.933 46 A HA -0.178 4.125 4.320 -0.028 0.000 0.218 46 A C 2.086 179.559 177.584 -0.185 0.000 1.175 46 A CA 1.303 53.257 52.037 -0.139 0.000 0.628 46 A CB -0.727 18.151 19.000 -0.203 0.000 0.814 46 A HN 0.539 nan 8.150 nan 0.000 0.444 47 H N -1.003 118.045 119.070 -0.037 0.000 2.357 47 H HA -0.107 4.432 4.556 -0.028 0.000 0.301 47 H C 2.146 177.419 175.328 -0.091 0.000 1.082 47 H CA 1.765 57.782 56.048 -0.050 0.000 1.342 47 H CB -0.518 29.219 29.762 -0.042 0.000 1.389 47 H HN 0.462 nan 8.280 nan 0.000 0.511 48 L N 0.895 122.103 121.223 -0.025 0.000 1.970 48 L HA -0.178 4.145 4.340 -0.028 0.000 0.212 48 L C 2.120 178.855 176.870 -0.224 0.000 1.071 48 L CA 1.410 56.124 54.840 -0.211 0.000 0.751 48 L CB -0.960 40.898 42.059 -0.334 0.000 0.889 48 L HN 0.031 nan 8.230 nan 0.000 0.432 49 L N 0.243 121.381 121.223 -0.143 0.000 2.042 49 L HA -0.156 4.168 4.340 -0.028 0.000 0.210 49 L C 2.757 179.677 176.870 0.083 0.000 1.076 49 L CA 2.048 56.901 54.840 0.022 0.000 0.749 49 L CB -2.008 40.105 42.059 0.090 0.000 0.893 49 L HN 0.463 nan 8.230 nan 0.000 0.432 50 A N -0.954 121.870 122.820 0.007 0.000 1.898 50 A HA -0.214 4.090 4.320 -0.028 0.000 0.216 50 A C 2.325 179.901 177.584 -0.014 0.000 1.181 50 A CA 1.588 53.622 52.037 -0.004 0.000 0.620 50 A CB -0.445 18.539 19.000 -0.027 0.000 0.819 50 A HN 0.395 nan 8.150 nan 0.000 0.442 51 E N -1.011 119.173 120.200 -0.026 0.000 2.072 51 E HA -0.206 4.127 4.350 -0.028 0.000 0.191 51 E C 1.763 178.326 176.600 -0.062 0.000 0.985 51 E CA 1.635 58.002 56.400 -0.055 0.000 0.801 51 E CB -0.551 29.100 29.700 -0.082 0.000 0.750 51 E HN 0.663 nan 8.360 nan 0.000 0.452 52 Y N 1.045 121.262 120.300 -0.139 0.000 2.145 52 Y HA -0.204 4.326 4.550 -0.033 0.000 0.286 52 Y C 2.052 177.973 175.900 0.035 0.000 1.145 52 Y CA 2.275 60.347 58.100 -0.047 0.000 1.148 52 Y CB -0.878 37.594 38.460 0.019 0.000 0.981 52 Y HN 0.156 nan 8.280 nan 0.000 0.507 53 N N 0.274 118.835 118.700 -0.231 0.000 2.223 53 N HA -0.184 4.539 4.740 -0.028 0.000 0.185 53 N C 2.081 177.475 175.510 -0.193 0.000 1.016 53 N CA 1.331 54.211 53.050 -0.284 0.000 0.863 53 N CB -0.333 38.097 38.487 -0.094 0.000 0.983 53 N HN 0.426 nan 8.380 nan 0.000 0.429 54 R N -0.125 120.301 120.500 -0.124 0.000 2.066 54 R HA 0.041 4.365 4.340 -0.028 0.000 0.232 54 R C 1.867 178.114 176.300 -0.089 0.000 1.131 54 R CA 0.943 56.992 56.100 -0.085 0.000 0.955 54 R CB 0.039 30.303 30.300 -0.059 0.000 0.851 54 R HN 0.125 nan 8.270 nan 0.000 0.432 55 R N 0.131 120.566 120.500 -0.109 0.000 2.091 55 R HA -0.133 4.190 4.340 -0.028 0.000 0.238 55 R C 2.288 178.562 176.300 -0.043 0.000 1.136 55 R CA 1.404 57.470 56.100 -0.056 0.000 0.959 55 R CB -1.280 28.980 30.300 -0.066 0.000 0.856 55 R HN 0.367 nan 8.270 nan 0.000 0.437 56 C N 0.798 120.007 119.300 -0.152 0.000 2.419 56 C HA -0.055 4.388 4.460 -0.028 0.000 0.281 56 C C 2.520 177.465 174.990 -0.076 0.000 1.336 56 C CA 0.513 59.451 59.018 -0.133 0.000 1.770 56 C CB -0.781 26.792 27.740 -0.278 0.000 1.929 56 C HN 0.514 nan 8.230 nan 0.000 0.509 57 Q N -0.042 119.712 119.800 -0.077 0.000 2.331 57 Q HA -0.078 4.245 4.340 -0.028 0.000 0.203 57 Q C 1.997 177.982 176.000 -0.025 0.000 0.944 57 Q CA 1.764 57.538 55.803 -0.049 0.000 0.892 57 Q CB -0.049 28.659 28.738 -0.049 0.000 0.983 57 Q HN 0.858 nan 8.270 nan 0.000 0.482 58 T N -2.738 111.806 114.554 -0.016 0.000 3.044 58 T HA 0.162 4.496 4.350 -0.028 0.000 0.260 58 T C 0.075 174.787 174.700 0.019 0.000 1.019 58 T CA -0.310 61.791 62.100 0.001 0.000 0.921 58 T CB 0.235 69.104 68.868 0.001 0.000 1.053 58 T HN 0.281 nan 8.240 nan 0.000 0.533 59 E N -0.020 120.197 120.200 0.029 0.000 2.439 59 E HA 0.401 4.735 4.350 -0.028 0.000 0.279 59 E C -1.659 174.970 176.600 0.048 0.000 1.077 59 E CA -1.157 55.270 56.400 0.046 0.000 0.849 59 E CB 0.727 30.472 29.700 0.075 0.000 1.408 59 E HN 0.076 nan 8.360 nan 0.000 0.457 60 E N 0.953 121.183 120.200 0.049 0.000 2.105 60 E HA 0.293 4.626 4.350 -0.028 0.000 0.285 60 E C -0.943 175.694 176.600 0.062 0.000 1.055 60 E CA -0.373 56.057 56.400 0.050 0.000 0.843 60 E CB 1.527 31.254 29.700 0.045 0.000 1.067 60 E HN 0.171 nan 8.360 nan 0.000 0.398 61 V N 5.279 125.246 119.914 0.088 0.000 2.435 61 V HA 0.281 4.384 4.120 -0.028 0.000 0.290 61 V C -0.370 175.795 176.094 0.119 0.000 1.030 61 V CA -0.753 61.623 62.300 0.128 0.000 0.881 61 V CB 1.177 33.147 31.823 0.245 0.000 0.983 61 V HN 0.472 nan 8.190 nan 0.000 0.445 62 L N 7.632 128.902 121.223 0.078 0.000 2.354 62 L HA 0.708 5.031 4.340 -0.028 0.000 0.269 62 L C -2.171 174.724 176.870 0.042 0.000 1.005 62 L CA -2.195 52.684 54.840 0.066 0.000 0.819 62 L CB 2.085 44.171 42.059 0.045 0.000 1.311 62 L HN 0.398 nan 8.230 nan 0.000 0.423 63 P HA 0.371 nan 4.420 nan 0.000 0.282 63 P C -2.754 174.606 177.300 0.101 0.000 1.287 63 P CA -1.817 61.319 63.100 0.060 0.000 0.792 63 P CB -0.139 31.584 31.700 0.040 0.000 1.163 64 P HA 0.103 nan 4.420 nan 0.000 0.268 64 P C 1.232 178.622 177.300 0.150 0.000 1.208 64 P CA 0.078 63.247 63.100 0.114 0.000 0.777 64 P CB 0.251 32.001 31.700 0.084 0.000 0.875 65 R N 2.515 123.129 120.500 0.190 0.000 2.103 65 R HA -0.226 4.097 4.340 -0.028 0.000 0.242 65 R C 1.807 178.241 176.300 0.223 0.000 1.142 65 R CA 1.633 57.895 56.100 0.269 0.000 0.960 65 R CB -0.347 30.077 30.300 0.206 0.000 0.858 65 R HN 0.541 nan 8.270 nan 0.000 0.439 66 E N -0.030 120.241 120.200 0.119 0.000 2.409 66 E HA -0.177 4.156 4.350 -0.028 0.000 0.198 66 E C 0.143 176.789 176.600 0.076 0.000 1.024 66 E CA 1.115 57.563 56.400 0.079 0.000 0.861 66 E CB 0.133 29.854 29.700 0.036 0.000 0.788 66 E HN 0.394 nan 8.360 nan 0.000 0.521 67 D N -0.473 119.978 120.400 0.084 0.000 2.417 67 D HA 0.016 4.639 4.640 -0.028 0.000 0.207 67 D C 1.870 178.163 176.300 -0.012 0.000 1.075 67 D CA 0.093 54.127 54.000 0.057 0.000 0.851 67 D CB 0.518 41.372 40.800 0.089 0.000 0.976 67 D HN 0.020 nan 8.370 nan 0.000 0.505 68 V N 0.401 120.295 119.914 -0.034 0.000 2.380 68 V HA -0.218 3.885 4.120 -0.028 0.000 0.251 68 V C 1.188 176.953 176.094 -0.548 0.000 1.063 68 V CA 1.428 63.554 62.300 -0.290 0.000 1.055 68 V CB -0.415 31.206 31.823 -0.336 0.000 0.657 68 V HN 0.136 nan 8.190 nan 0.000 0.455 69 F N -0.192 119.553 119.950 -0.341 0.000 2.850 69 F HA 0.200 4.712 4.527 -0.024 0.000 0.306 69 F C 1.991 177.369 175.800 -0.704 0.000 1.162 69 F CA 0.330 57.888 58.000 -0.737 0.000 1.327 69 F CB -0.040 38.502 39.000 -0.763 0.000 0.953 69 F HN 0.107 nan 8.300 nan 0.000 0.507 70 S N 0.361 115.927 115.700 -0.222 0.000 2.419 70 S HA -0.199 4.254 4.470 -0.028 0.000 0.233 70 S C 1.941 176.527 174.600 -0.023 0.000 1.016 70 S CA 0.868 59.010 58.200 -0.097 0.000 0.974 70 S CB -0.820 62.438 63.200 0.097 0.000 0.786 70 S HN 0.687 nan 8.310 nan 0.000 0.492 71 W N 2.774 124.074 121.300 -0.000 0.000 2.468 71 W HA -0.039 4.604 4.660 -0.029 0.000 0.262 71 W C 1.645 178.083 176.519 -0.136 0.000 1.241 71 W CA 1.274 58.628 57.345 0.015 0.000 1.232 71 W CB -1.690 27.700 29.460 -0.117 0.000 1.124 71 W HN 0.522 nan 8.180 nan 0.000 0.597 72 T N -1.036 113.111 114.554 -0.679 0.000 3.067 72 T HA 0.067 4.401 4.350 -0.028 0.000 0.261 72 T C 1.759 176.360 174.700 -0.165 0.000 1.110 72 T CA 0.553 62.144 62.100 -0.849 0.000 1.113 72 T CB -0.308 67.939 68.868 -1.035 0.000 0.917 72 T HN 0.179 nan 8.240 nan 0.000 0.499 73 R N -0.583 119.806 120.500 -0.185 0.000 2.173 73 R HA 0.184 4.507 4.340 -0.028 0.000 0.208 73 R C 1.731 177.950 176.300 -0.134 0.000 1.035 73 R CA 0.721 56.711 56.100 -0.182 0.000 1.004 73 R CB -0.280 29.799 30.300 -0.369 0.000 0.917 73 R HN 0.434 nan 8.270 nan 0.000 0.462 74 Y N 0.096 120.488 120.300 0.153 0.000 2.373 74 Y HA -0.061 4.471 4.550 -0.029 0.000 0.293 74 Y C 1.329 177.347 175.900 0.196 0.000 1.129 74 Y CA -0.107 58.094 58.100 0.168 0.000 1.226 74 Y CB 0.051 38.615 38.460 0.174 0.000 1.000 74 Y HN 0.182 nan 8.280 nan 0.000 0.549 75 C N -2.044 117.498 119.300 0.404 0.000 3.285 75 C HA 0.707 5.151 4.460 -0.028 0.000 0.325 75 C C 0.124 175.377 174.990 0.438 0.000 1.304 75 C CA -0.804 58.419 59.018 0.342 0.000 1.319 75 C CB 0.966 28.886 27.740 0.300 0.000 1.640 75 C HN 0.301 nan 8.230 nan 0.000 0.477 76 T N -1.622 113.060 114.554 0.212 0.000 2.847 76 T HA 0.586 4.919 4.350 -0.028 0.000 0.279 76 T C -1.863 172.693 174.700 -0.239 0.000 0.984 76 T CA -1.088 60.998 62.100 -0.022 0.000 0.988 76 T CB 0.868 69.686 68.868 -0.085 0.000 1.040 76 T HN 0.546 nan 8.240 nan 0.000 0.528 77 P HA -0.059 nan 4.420 nan 0.000 0.216 77 P C 0.964 178.110 177.300 -0.256 0.000 1.150 77 P CA 0.948 63.636 63.100 -0.687 0.000 0.837 77 P CB -0.002 31.217 31.700 -0.801 0.000 0.786 78 D N -0.870 119.410 120.400 -0.200 0.000 2.348 78 D HA -0.092 4.531 4.640 -0.028 0.000 0.216 78 D C 1.490 177.759 176.300 -0.051 0.000 0.970 78 D CA 0.827 54.765 54.000 -0.103 0.000 0.889 78 D CB -0.171 40.575 40.800 -0.090 0.000 0.912 78 D HN 0.371 nan 8.370 nan 0.000 0.524 79 E N -0.007 120.177 120.200 -0.027 0.000 2.447 79 E HA 0.042 4.375 4.350 -0.028 0.000 0.195 79 E C 0.282 176.898 176.600 0.026 0.000 1.028 79 E CA -0.113 56.294 56.400 0.013 0.000 0.876 79 E CB 0.893 30.624 29.700 0.051 0.000 0.885 79 E HN -0.026 nan 8.360 nan 0.000 0.500 80 V N 1.950 121.884 119.914 0.033 0.000 2.540 80 V HA -0.045 4.058 4.120 -0.028 0.000 0.297 80 V C 1.195 177.283 176.094 -0.010 0.000 1.024 80 V CA 0.859 63.184 62.300 0.042 0.000 1.105 80 V CB 0.808 32.675 31.823 0.073 0.000 0.938 80 V HN 0.212 nan 8.190 nan 0.000 0.482 81 R N 2.975 123.457 120.500 -0.030 0.000 2.276 81 R HA 0.354 4.677 4.340 -0.028 0.000 0.195 81 R C -0.501 175.753 176.300 -0.077 0.000 0.908 81 R CA 0.220 56.293 56.100 -0.044 0.000 1.083 81 R CB 1.074 31.339 30.300 -0.058 0.000 1.182 81 R HN 0.542 nan 8.270 nan 0.000 0.608 82 V N 1.349 121.207 119.914 -0.092 0.000 2.841 82 V HA 0.382 4.486 4.120 -0.028 0.000 0.310 82 V C -0.778 175.219 176.094 -0.161 0.000 1.090 82 V CA -0.878 61.350 62.300 -0.119 0.000 0.930 82 V CB 2.630 34.468 31.823 0.025 0.000 1.014 82 V HN -0.212 nan 8.190 nan 0.000 0.425 83 V N 5.282 125.010 119.914 -0.311 0.000 2.487 83 V HA 0.553 4.657 4.120 -0.028 0.000 0.298 83 V C -0.447 175.527 176.094 -0.199 0.000 1.028 83 V CA -0.372 61.763 62.300 -0.274 0.000 0.860 83 V CB 1.775 33.308 31.823 -0.483 0.000 0.991 83 V HN 0.685 nan 8.190 nan 0.000 0.427 84 I N 5.672 126.160 120.570 -0.137 0.000 2.389 84 I HA 0.436 4.590 4.170 -0.028 0.000 0.288 84 I C -0.676 175.356 176.117 -0.141 0.000 0.999 84 I CA -0.527 60.635 61.300 -0.229 0.000 1.129 84 I CB 1.688 39.585 38.000 -0.171 0.000 1.288 84 I HN 0.346 nan 8.210 nan 0.000 0.444 85 I N 5.148 125.624 120.570 -0.156 0.000 2.396 85 I HA 0.484 4.638 4.170 -0.028 0.000 0.292 85 I C 0.756 176.886 176.117 0.022 0.000 0.999 85 I CA 0.020 61.279 61.300 -0.067 0.000 1.310 85 I CB 1.153 39.126 38.000 -0.046 0.000 1.404 85 I HN 0.605 nan 8.210 nan 0.000 0.496 86 G N 4.128 112.903 108.800 -0.042 0.000 2.788 86 G HA2 0.428 4.371 3.960 -0.028 0.000 0.293 86 G HA3 0.428 4.371 3.960 -0.028 0.000 0.293 86 G C -0.097 174.776 174.900 -0.046 0.000 1.305 86 G CA -0.219 44.803 45.100 -0.130 0.000 1.005 86 G HN 0.591 nan 8.290 nan 0.000 0.496 87 Q N -1.206 118.495 119.800 -0.165 0.000 2.050 87 Q HA 0.145 4.469 4.340 -0.028 0.000 0.200 87 Q C -0.278 175.555 176.000 -0.278 0.000 0.988 87 Q CA 0.832 56.447 55.803 -0.313 0.000 0.845 87 Q CB 0.261 28.736 28.738 -0.439 0.000 0.917 87 Q HN 0.669 nan 8.270 nan 0.000 0.481 88 D N -0.299 119.929 120.400 -0.286 0.000 2.531 88 D HA 0.425 5.048 4.640 -0.028 0.000 0.244 88 D C -2.655 173.453 176.300 -0.320 0.000 1.090 88 D CA -2.110 51.736 54.000 -0.256 0.000 0.989 88 D CB 0.756 41.459 40.800 -0.161 0.000 1.433 88 D HN -0.002 nan 8.370 nan 0.000 0.492 89 P HA 0.122 nan 4.420 nan 0.000 0.271 89 P C -0.505 176.653 177.300 -0.236 0.000 1.233 89 P CA -0.102 62.817 63.100 -0.302 0.000 0.789 89 P CB 0.058 31.642 31.700 -0.193 0.000 0.951 90 Y N 0.865 121.075 120.300 -0.150 0.000 2.683 90 Y HA -0.036 4.495 4.550 -0.031 0.000 0.340 90 Y C 2.065 177.835 175.900 -0.218 0.000 1.245 90 Y CA 0.802 58.776 58.100 -0.209 0.000 1.485 90 Y CB -0.171 38.203 38.460 -0.144 0.000 1.328 90 Y HN 0.509 nan 8.280 nan 0.000 0.603 91 H N 0.715 119.746 119.070 -0.064 0.000 2.505 91 H HA 0.271 4.836 4.556 0.015 0.000 0.286 91 H C -0.656 174.514 175.328 -0.264 0.000 1.072 91 H CA -0.270 55.664 56.048 -0.191 0.000 1.141 91 H CB -0.104 29.515 29.762 -0.237 0.000 1.550 91 H HN 0.548 nan 8.280 nan 0.000 0.547 92 H N 1.604 120.663 119.070 -0.020 0.000 2.529 92 H HA 0.321 4.865 4.556 -0.021 0.000 0.348 92 H C -2.402 172.934 175.328 0.013 0.000 1.152 92 H CA -2.346 53.709 56.048 0.012 0.000 1.202 92 H CB 1.921 31.657 29.762 -0.044 0.000 1.562 92 H HN 0.197 nan 8.280 nan 0.000 0.515 93 P HA 0.001 nan 4.420 nan 0.000 0.265 93 P C 0.969 178.306 177.300 0.061 0.000 1.187 93 P CA 1.404 64.558 63.100 0.089 0.000 0.766 93 P CB 0.415 32.158 31.700 0.071 0.000 0.820 94 G N 1.860 110.690 108.800 0.050 0.000 2.205 94 G HA2 -0.329 3.614 3.960 -0.028 0.000 0.261 94 G HA3 -0.329 3.614 3.960 -0.028 0.000 0.261 94 G C 0.982 175.897 174.900 0.025 0.000 0.980 94 G CA 0.457 45.574 45.100 0.028 0.000 0.632 94 G HN 0.554 nan 8.290 nan 0.000 0.533 95 Q N 0.073 119.897 119.800 0.039 0.000 2.084 95 Q HA 0.503 4.826 4.340 -0.028 0.000 0.194 95 Q C 1.877 177.986 176.000 0.182 0.000 0.969 95 Q CA 0.709 56.523 55.803 0.018 0.000 0.829 95 Q CB 0.073 28.747 28.738 -0.106 0.000 0.904 95 Q HN 0.841 nan 8.270 nan 0.000 0.464 96 A N 1.405 124.365 122.820 0.233 0.000 2.425 96 A HA 0.154 4.457 4.320 -0.028 0.000 0.249 96 A C -0.143 177.577 177.584 0.228 0.000 1.084 96 A CA 0.194 52.373 52.037 0.237 0.000 0.781 96 A CB -0.206 18.861 19.000 0.112 0.000 1.019 96 A HN 0.650 nan 8.150 nan 0.000 0.490 97 H N -0.803 118.313 119.070 0.077 0.000 3.109 97 H HA 0.476 5.016 4.556 -0.028 0.000 0.248 97 H C 0.680 176.059 175.328 0.085 0.000 1.177 97 H CA 0.308 56.401 56.048 0.074 0.000 0.977 97 H CB -0.065 29.748 29.762 0.084 0.000 2.165 97 H HN 1.496 nan 8.280 nan 0.000 0.693 98 G N 0.620 109.323 108.800 -0.161 0.000 2.213 98 G HA2 -0.230 3.713 3.960 -0.028 0.000 0.226 98 G HA3 -0.230 3.713 3.960 -0.028 0.000 0.226 98 G C -0.194 174.660 174.900 -0.077 0.000 0.992 98 G CA 0.059 45.102 45.100 -0.096 0.000 0.632 98 G HN 0.325 nan 8.290 nan 0.000 0.511 99 L N 1.350 122.404 121.223 -0.282 0.000 2.307 99 L HA 0.751 5.074 4.340 -0.028 0.000 0.284 99 L C 1.005 177.757 176.870 -0.196 0.000 1.023 99 L CA -0.627 54.101 54.840 -0.186 0.000 0.810 99 L CB 1.788 43.714 42.059 -0.220 0.000 1.231 99 L HN 0.304 nan 8.230 nan 0.000 0.423 100 A N 2.711 125.423 122.820 -0.181 0.000 2.540 100 A HA 0.299 4.602 4.320 -0.028 0.000 0.239 100 A C 0.496 178.053 177.584 -0.045 0.000 1.061 100 A CA 0.280 52.147 52.037 -0.284 0.000 0.758 100 A CB -0.477 18.343 19.000 -0.301 0.000 0.991 100 A HN 0.819 nan 8.150 nan 0.000 0.502 101 F N 0.410 120.279 119.950 -0.137 0.000 2.594 101 F HA -0.242 4.271 4.527 -0.024 0.000 0.577 101 F C 1.383 177.315 175.800 0.220 0.000 0.509 101 F CA 1.531 59.536 58.000 0.008 0.000 0.935 101 F CB -1.724 37.338 39.000 0.103 0.000 1.720 101 F HN 0.644 nan 8.300 nan 0.000 0.260 102 S N 0.748 116.628 115.700 0.300 0.000 2.564 102 S HA 0.537 4.990 4.470 -0.028 0.000 0.278 102 S C -0.128 174.722 174.600 0.416 0.000 1.333 102 S CA 0.015 58.390 58.200 0.292 0.000 1.048 102 S CB 0.831 64.170 63.200 0.231 0.000 0.900 102 S HN 0.697 nan 8.310 nan 0.000 0.505 103 V N 3.582 123.659 119.914 0.271 0.000 2.864 103 V HA 0.682 4.786 4.120 -0.028 0.000 0.314 103 V C -0.050 176.048 176.094 0.006 0.000 1.073 103 V CA -1.417 60.977 62.300 0.157 0.000 0.956 103 V CB 1.360 33.161 31.823 -0.037 0.000 1.023 103 V HN 0.960 nan 8.190 nan 0.000 0.435 104 R N 2.263 122.695 120.500 -0.113 0.000 2.756 104 R HA 0.340 4.663 4.340 -0.028 0.000 0.264 104 R C 1.651 177.846 176.300 -0.174 0.000 1.026 104 R CA 0.188 56.139 56.100 -0.249 0.000 1.121 104 R CB 0.217 30.390 30.300 -0.212 0.000 0.999 104 R HN 1.048 nan 8.270 nan 0.000 0.449 105 A N 2.353 125.051 122.820 -0.203 0.000 2.009 105 A HA -0.236 4.067 4.320 -0.028 0.000 0.222 105 A C 1.069 178.447 177.584 -0.344 0.000 1.175 105 A CA 1.777 53.652 52.037 -0.270 0.000 0.651 105 A CB -0.306 18.516 19.000 -0.298 0.000 0.815 105 A HN 0.729 nan 8.150 nan 0.000 0.459 106 N N -0.738 117.828 118.700 -0.223 0.000 2.275 106 N HA 0.225 4.949 4.740 -0.028 0.000 0.236 106 N C -0.862 174.586 175.510 -0.104 0.000 1.154 106 N CA 0.088 53.035 53.050 -0.173 0.000 0.866 106 N CB 1.037 39.439 38.487 -0.141 0.000 1.093 106 N HN 0.186 nan 8.380 nan 0.000 0.515 107 V N 3.503 123.358 119.914 -0.099 0.000 2.394 107 V HA 0.303 4.407 4.120 -0.028 0.000 0.282 107 V C -1.928 174.124 176.094 -0.070 0.000 1.031 107 V CA -1.633 60.615 62.300 -0.086 0.000 0.881 107 V CB 1.788 33.550 31.823 -0.101 0.000 0.982 107 V HN 0.049 nan 8.190 nan 0.000 0.451 108 P HA 0.195 nan 4.420 nan 0.000 0.268 108 P C -2.734 174.529 177.300 -0.062 0.000 1.204 108 P CA -1.325 61.748 63.100 -0.044 0.000 0.768 108 P CB 0.000 31.675 31.700 -0.042 0.000 0.842 109 P HA 0.151 nan 4.420 nan 0.000 0.263 109 P C -2.226 175.050 177.300 -0.040 0.000 1.195 109 P CA -0.517 62.561 63.100 -0.037 0.000 0.762 109 P CB -0.797 30.894 31.700 -0.016 0.000 0.799 110 P HA 0.079 nan 4.420 nan 0.000 0.273 110 P C -1.772 175.558 177.300 0.051 0.000 1.250 110 P CA -1.206 61.881 63.100 -0.021 0.000 0.793 110 P CB -0.486 31.174 31.700 -0.067 0.000 1.011 111 P HA -0.210 nan 4.420 nan 0.000 0.214 111 P C 1.432 178.767 177.300 0.058 0.000 1.169 111 P CA 1.945 65.082 63.100 0.063 0.000 0.908 111 P CB -0.296 31.450 31.700 0.077 0.000 0.791 112 S N -0.808 114.959 115.700 0.111 0.000 2.356 112 S HA -0.147 4.307 4.470 -0.028 0.000 0.223 112 S C 1.805 176.351 174.600 -0.090 0.000 1.032 112 S CA 1.106 59.320 58.200 0.023 0.000 1.005 112 S CB -1.197 62.109 63.200 0.177 0.000 0.867 112 S HN 0.053 nan 8.310 nan 0.000 0.449 113 L N 2.102 123.358 121.223 0.055 0.000 2.046 113 L HA 0.001 4.324 4.340 -0.028 0.000 0.208 113 L C 2.265 179.109 176.870 -0.044 0.000 1.077 113 L CA 1.720 56.569 54.840 0.015 0.000 0.747 113 L CB -0.560 41.593 42.059 0.156 0.000 0.896 113 L HN 0.140 nan 8.230 nan 0.000 0.432 114 R N -0.414 120.076 120.500 -0.017 0.000 2.091 114 R HA -0.211 4.113 4.340 -0.028 0.000 0.238 114 R C 2.200 178.477 176.300 -0.038 0.000 1.136 114 R CA 2.178 58.264 56.100 -0.025 0.000 0.959 114 R CB -0.390 29.905 30.300 -0.008 0.000 0.856 114 R HN 0.598 nan 8.270 nan 0.000 0.437 115 N N -0.740 117.928 118.700 -0.055 0.000 2.188 115 N HA -0.129 4.595 4.740 -0.028 0.000 0.184 115 N C 1.681 177.198 175.510 0.012 0.000 1.018 115 N CA 1.039 54.076 53.050 -0.022 0.000 0.858 115 N CB 0.180 38.638 38.487 -0.047 0.000 0.989 115 N HN 0.039 nan 8.380 nan 0.000 0.426 116 V N 1.695 121.522 119.914 -0.145 0.000 2.295 116 V HA -0.199 3.904 4.120 -0.028 0.000 0.246 116 V C 2.169 178.235 176.094 -0.046 0.000 1.049 116 V CA 1.359 63.608 62.300 -0.085 0.000 1.024 116 V CB -0.419 31.277 31.823 -0.211 0.000 0.648 116 V HN 0.314 nan 8.190 nan 0.000 0.447 117 L N -0.035 121.147 121.223 -0.068 0.000 2.131 117 L HA -0.132 4.191 4.340 -0.028 0.000 0.210 117 L C 2.666 179.496 176.870 -0.068 0.000 1.092 117 L CA 1.333 56.128 54.840 -0.074 0.000 0.759 117 L CB -0.750 41.264 42.059 -0.074 0.000 0.903 117 L HN 0.365 nan 8.230 nan 0.000 0.435 118 A N 0.152 122.946 122.820 -0.044 0.000 1.873 118 A HA -0.114 4.189 4.320 -0.028 0.000 0.215 118 A C 2.555 180.104 177.584 -0.058 0.000 1.186 118 A CA 1.554 53.569 52.037 -0.037 0.000 0.616 118 A CB -0.671 18.320 19.000 -0.015 0.000 0.823 118 A HN 0.363 nan 8.150 nan 0.000 0.442 119 A N -0.538 122.250 122.820 -0.053 0.000 1.933 119 A HA 0.010 4.314 4.320 -0.028 0.000 0.218 119 A C 2.217 179.715 177.584 -0.142 0.000 1.175 119 A CA 1.741 53.721 52.037 -0.095 0.000 0.628 119 A CB -0.897 18.049 19.000 -0.090 0.000 0.814 119 A HN 0.366 nan 8.150 nan 0.000 0.444 120 V N 0.109 119.825 119.914 -0.331 0.000 2.295 120 V HA -0.252 3.851 4.120 -0.028 0.000 0.246 120 V C 2.585 178.641 176.094 -0.064 0.000 1.049 120 V CA 2.478 64.533 62.300 -0.407 0.000 1.024 120 V CB -0.568 31.019 31.823 -0.393 0.000 0.648 120 V HN 0.594 nan 8.190 nan 0.000 0.447 121 K N 0.616 120.991 120.400 -0.043 0.000 2.148 121 K HA -0.108 4.196 4.320 -0.028 0.000 0.204 121 K C 1.815 178.409 176.600 -0.011 0.000 1.050 121 K CA 1.275 57.566 56.287 0.007 0.000 0.942 121 K CB -0.369 32.127 32.500 -0.006 0.000 0.724 121 K HN 0.437 nan 8.250 nan 0.000 0.446 122 N N -0.323 118.348 118.700 -0.049 0.000 2.188 122 N HA -0.123 4.600 4.740 -0.028 0.000 0.184 122 N C 1.635 177.085 175.510 -0.100 0.000 1.018 122 N CA 1.276 54.284 53.050 -0.069 0.000 0.858 122 N CB -0.623 37.811 38.487 -0.089 0.000 0.989 122 N HN 0.205 nan 8.380 nan 0.000 0.426 123 C N -0.593 118.638 119.300 -0.115 0.000 2.457 123 C HA 0.005 4.448 4.460 -0.028 0.000 0.278 123 C C 0.447 175.155 174.990 -0.471 0.000 1.309 123 C CA 0.194 59.059 59.018 -0.255 0.000 1.735 123 C CB -0.930 26.712 27.740 -0.163 0.000 1.992 123 C HN 0.326 nan 8.230 nan 0.000 0.493 124 Y N 0.010 120.319 120.300 0.015 0.000 2.787 124 Y HA 0.302 4.835 4.550 -0.028 0.000 0.352 124 Y C -1.860 174.056 175.900 0.027 0.000 1.027 124 Y CA -2.051 56.076 58.100 0.046 0.000 1.219 124 Y CB 0.169 38.688 38.460 0.098 0.000 1.110 124 Y HN 0.158 nan 8.280 nan 0.000 0.614 125 P HA -0.183 nan 4.420 nan 0.000 0.218 125 P C 0.994 178.341 177.300 0.078 0.000 1.146 125 P CA 1.546 64.679 63.100 0.056 0.000 0.813 125 P CB 0.437 32.149 31.700 0.020 0.000 0.778 126 E N -0.883 119.387 120.200 0.116 0.000 2.489 126 E HA 0.135 4.468 4.350 -0.028 0.000 0.193 126 E C 0.569 177.230 176.600 0.102 0.000 1.057 126 E CA -0.324 56.136 56.400 0.100 0.000 0.866 126 E CB -0.084 29.678 29.700 0.104 0.000 0.916 126 E HN 0.150 nan 8.360 nan 0.000 0.500 127 A N 1.725 124.626 122.820 0.136 0.000 2.540 127 A HA 0.006 4.310 4.320 -0.028 0.000 0.239 127 A C 0.105 177.731 177.584 0.070 0.000 1.061 127 A CA 0.177 52.282 52.037 0.113 0.000 0.758 127 A CB 0.051 19.144 19.000 0.155 0.000 0.991 127 A HN 0.155 nan 8.150 nan 0.000 0.502 128 R N 2.884 123.417 120.500 0.054 0.000 2.612 128 R HA 0.167 4.490 4.340 -0.028 0.000 0.273 128 R C -0.714 175.597 176.300 0.018 0.000 1.376 128 R CA -0.260 55.857 56.100 0.029 0.000 1.171 128 R CB 0.041 30.355 30.300 0.024 0.000 1.151 128 R HN 0.588 nan 8.270 nan 0.000 0.560 129 M N 1.917 121.518 119.600 0.003 0.000 2.146 129 M HA 0.045 4.508 4.480 -0.028 0.000 0.352 129 M C 1.465 177.715 176.300 -0.083 0.000 1.343 129 M CA -0.094 55.188 55.300 -0.029 0.000 1.115 129 M CB 1.144 33.728 32.600 -0.027 0.000 1.657 129 M HN 0.457 nan 8.290 nan 0.000 0.471 130 S N 1.483 117.102 115.700 -0.134 0.000 2.470 130 S HA 0.158 4.611 4.470 -0.028 0.000 0.225 130 S C 1.399 175.746 174.600 -0.423 0.000 1.006 130 S CA 0.666 58.712 58.200 -0.258 0.000 0.934 130 S CB -0.104 62.928 63.200 -0.281 0.000 0.778 130 S HN 1.042 nan 8.310 nan 0.000 0.517 131 G N 0.785 109.406 108.800 -0.299 0.000 2.234 131 G HA2 -0.191 3.753 3.960 -0.028 0.000 0.235 131 G HA3 -0.191 3.753 3.960 -0.028 0.000 0.235 131 G C 0.065 174.840 174.900 -0.209 0.000 0.997 131 G CA 0.205 45.155 45.100 -0.250 0.000 0.623 131 G HN 0.654 nan 8.290 nan 0.000 0.514 132 H N -0.039 118.995 119.070 -0.059 0.000 2.499 132 H HA 0.595 5.134 4.556 -0.028 0.000 0.352 132 H C 1.339 176.611 175.328 -0.092 0.000 1.237 132 H CA -0.009 55.997 56.048 -0.070 0.000 1.343 132 H CB 1.045 30.766 29.762 -0.070 0.000 1.578 132 H HN 0.344 nan 8.280 nan 0.000 0.577 133 G N -0.373 108.464 108.800 0.061 0.000 3.690 133 G HA2 0.074 4.018 3.960 -0.028 0.000 0.283 133 G HA3 0.074 4.018 3.960 -0.028 0.000 0.283 133 G C 0.001 174.885 174.900 -0.027 0.000 1.057 133 G CA -0.041 45.048 45.100 -0.019 0.000 0.821 133 G HN 0.586 nan 8.290 nan 0.000 0.526 134 C N 1.399 120.682 119.300 -0.029 0.000 2.394 134 C HA 0.517 4.960 4.460 -0.028 0.000 0.362 134 C C 1.328 176.251 174.990 -0.113 0.000 1.268 134 C CA -0.623 58.372 59.018 -0.037 0.000 1.828 134 C CB -0.870 26.827 27.740 -0.071 0.000 2.442 134 C HN 0.394 nan 8.230 nan 0.000 0.549 135 L N 5.520 126.682 121.223 -0.101 0.000 2.791 135 L HA 0.209 4.532 4.340 -0.028 0.000 0.239 135 L C 1.871 178.667 176.870 -0.124 0.000 1.203 135 L CA 0.181 54.876 54.840 -0.242 0.000 1.002 135 L CB -0.538 41.385 42.059 -0.227 0.000 1.295 135 L HN 0.762 nan 8.230 nan 0.000 0.504 136 E N 1.010 121.129 120.200 -0.135 0.000 2.110 136 E HA -0.259 4.074 4.350 -0.028 0.000 0.193 136 E C 1.964 178.507 176.600 -0.095 0.000 0.988 136 E CA 1.058 57.296 56.400 -0.270 0.000 0.804 136 E CB 0.113 29.709 29.700 -0.172 0.000 0.745 136 E HN 0.406 nan 8.360 nan 0.000 0.458 137 K N 0.366 120.766 120.400 -0.000 0.000 2.032 137 K HA -0.194 4.110 4.320 -0.028 0.000 0.209 137 K C 1.803 178.538 176.600 0.224 0.000 1.048 137 K CA 1.488 57.834 56.287 0.099 0.000 0.927 137 K CB -0.074 32.483 32.500 0.095 0.000 0.712 137 K HN 0.108 nan 8.250 nan 0.000 0.441 138 W N 0.596 121.898 121.300 0.003 0.000 2.355 138 W HA -0.059 4.584 4.660 -0.029 0.000 0.309 138 W C 2.478 179.004 176.519 0.011 0.000 1.206 138 W CA 1.116 58.470 57.345 0.015 0.000 1.284 138 W CB -1.147 28.378 29.460 0.110 0.000 1.145 138 W HN 0.277 nan 8.180 nan 0.000 0.502 139 A N 0.450 123.412 122.820 0.237 0.000 1.883 139 A HA -0.213 4.091 4.320 -0.028 0.000 0.217 139 A C 2.108 179.815 177.584 0.206 0.000 1.186 139 A CA 1.909 54.041 52.037 0.158 0.000 0.624 139 A CB -0.817 18.127 19.000 -0.093 0.000 0.822 139 A HN 0.302 nan 8.150 nan 0.000 0.444 140 R N -0.680 119.930 120.500 0.183 0.000 2.189 140 R HA -0.084 4.240 4.340 -0.028 0.000 0.223 140 R C 0.596 176.978 176.300 0.136 0.000 1.092 140 R CA 1.144 57.368 56.100 0.206 0.000 0.989 140 R CB -0.238 30.177 30.300 0.192 0.000 0.876 140 R HN 0.380 nan 8.270 nan 0.000 0.457 141 D N -0.736 119.724 120.400 0.100 0.000 2.349 141 D HA 0.065 4.688 4.640 -0.028 0.000 0.224 141 D C 0.881 177.177 176.300 -0.007 0.000 1.029 141 D CA 0.636 54.647 54.000 0.018 0.000 0.879 141 D CB 0.537 41.307 40.800 -0.050 0.000 0.906 141 D HN 0.406 nan 8.370 nan 0.000 0.528 142 G N -0.142 108.697 108.800 0.065 0.000 2.131 142 G HA2 -0.251 3.693 3.960 -0.028 0.000 0.223 142 G HA3 -0.251 3.693 3.960 -0.028 0.000 0.223 142 G C 0.216 175.140 174.900 0.039 0.000 0.990 142 G CA 0.071 45.208 45.100 0.061 0.000 0.671 142 G HN 0.243 nan 8.290 nan 0.000 0.521 143 V N 1.454 121.402 119.914 0.058 0.000 2.320 143 V HA 0.522 4.625 4.120 -0.028 0.000 0.265 143 V C 0.548 176.737 176.094 0.159 0.000 1.048 143 V CA -0.652 61.694 62.300 0.077 0.000 0.865 143 V CB 1.299 33.176 31.823 0.089 0.000 1.043 143 V HN 0.394 nan 8.190 nan 0.000 0.474 144 L N 7.323 128.612 121.223 0.111 0.000 2.325 144 L HA 0.406 4.730 4.340 -0.028 0.000 0.284 144 L C -0.177 176.718 176.870 0.042 0.000 1.089 144 L CA 0.375 55.281 54.840 0.109 0.000 0.836 144 L CB 0.513 42.632 42.059 0.099 0.000 1.184 144 L HN 0.521 nan 8.230 nan 0.000 0.444 145 L N 6.717 127.976 121.223 0.060 0.000 2.315 145 L HA 0.333 4.657 4.340 -0.028 0.000 0.278 145 L C -0.735 176.040 176.870 -0.159 0.000 1.088 145 L CA -0.259 54.602 54.840 0.036 0.000 0.899 145 L CB 0.680 42.824 42.059 0.141 0.000 1.277 145 L HN 0.442 nan 8.230 nan 0.000 0.431 146 L N 3.648 124.727 121.223 -0.239 0.000 2.316 146 L HA 0.482 4.805 4.340 -0.028 0.000 0.280 146 L C -0.186 176.472 176.870 -0.354 0.000 1.006 146 L CA -0.189 54.383 54.840 -0.447 0.000 0.836 146 L CB 1.032 42.776 42.059 -0.526 0.000 1.221 146 L HN 0.369 nan 8.230 nan 0.000 0.418 147 N N 1.594 120.049 118.700 -0.409 0.000 2.530 147 N HA 0.199 4.922 4.740 -0.028 0.000 0.277 147 N C 1.069 176.427 175.510 -0.254 0.000 1.168 147 N CA 0.495 53.353 53.050 -0.320 0.000 0.979 147 N CB 1.635 39.900 38.487 -0.371 0.000 1.141 147 N HN 0.714 nan 8.380 nan 0.000 0.459 148 T N -2.537 111.958 114.554 -0.098 0.000 3.023 148 T HA 0.017 4.350 4.350 -0.028 0.000 0.266 148 T C 0.689 175.396 174.700 0.013 0.000 1.093 148 T CA 0.719 62.817 62.100 -0.003 0.000 1.129 148 T CB -0.005 68.944 68.868 0.136 0.000 0.899 148 T HN 0.292 nan 8.240 nan 0.000 0.491 149 T N 1.908 116.414 114.554 -0.079 0.000 2.786 149 T HA 0.566 4.899 4.350 -0.028 0.000 0.283 149 T C 0.703 175.174 174.700 -0.381 0.000 0.992 149 T CA -0.625 61.434 62.100 -0.068 0.000 0.954 149 T CB 1.521 70.406 68.868 0.029 0.000 0.934 149 T HN 0.146 nan 8.240 nan 0.000 0.440 150 L N 2.539 123.212 121.223 -0.916 0.000 2.567 150 L HA 0.211 4.534 4.340 -0.028 0.000 0.225 150 L C 1.287 177.731 176.870 -0.710 0.000 1.119 150 L CA 0.131 54.344 54.840 -1.045 0.000 0.871 150 L CB -0.093 40.965 42.059 -1.668 0.000 1.036 150 L HN 0.687 nan 8.230 nan 0.000 0.459 151 T N -3.493 110.834 114.554 -0.378 0.000 2.841 151 T HA 0.689 5.022 4.350 -0.028 0.000 0.296 151 T C -0.852 173.842 174.700 -0.011 0.000 1.166 151 T CA -0.752 61.347 62.100 -0.002 0.000 1.007 151 T CB 2.803 71.945 68.868 0.457 0.000 1.253 151 T HN -0.221 nan 8.240 nan 0.000 0.511 152 V N -0.015 119.779 119.914 -0.201 0.000 3.077 152 V HA 0.620 4.723 4.120 -0.028 0.000 0.299 152 V C -1.285 174.498 176.094 -0.518 0.000 1.276 152 V CA -1.074 60.952 62.300 -0.457 0.000 0.993 152 V CB 2.198 33.918 31.823 -0.172 0.000 1.076 152 V HN 1.240 nan 8.190 nan 0.000 0.434 153 K N 4.813 124.867 120.400 -0.576 0.000 2.322 153 K HA 0.384 4.687 4.320 -0.028 0.000 0.283 153 K C 0.322 176.858 176.600 -0.106 0.000 1.042 153 K CA -0.481 55.671 56.287 -0.225 0.000 0.958 153 K CB 0.598 33.044 32.500 -0.089 0.000 0.984 153 K HN 0.776 nan 8.250 nan 0.000 0.473 154 R N 2.818 123.302 120.500 -0.026 0.000 2.481 154 R HA -0.139 4.184 4.340 -0.028 0.000 0.291 154 R C 0.612 176.917 176.300 0.009 0.000 0.934 154 R CA 1.685 57.800 56.100 0.025 0.000 1.116 154 R CB -0.386 29.946 30.300 0.054 0.000 0.895 154 R HN 1.023 nan 8.270 nan 0.000 0.410 155 G N 2.003 110.820 108.800 0.029 0.000 2.184 155 G HA2 -0.316 3.627 3.960 -0.028 0.000 0.264 155 G HA3 -0.316 3.627 3.960 -0.028 0.000 0.264 155 G C -0.092 174.601 174.900 -0.346 0.000 0.975 155 G CA 0.260 45.337 45.100 -0.039 0.000 0.642 155 G HN 0.952 nan 8.290 nan 0.000 0.536 156 A N -0.179 122.392 122.820 -0.414 0.000 2.483 156 A HA 0.921 5.225 4.320 -0.028 0.000 0.308 156 A C 0.476 177.815 177.584 -0.408 0.000 1.291 156 A CA 0.881 52.696 52.037 -0.371 0.000 0.774 156 A CB 0.607 19.509 19.000 -0.164 0.000 1.134 156 A HN 2.061 nan 8.150 nan 0.000 0.471 157 A N 1.672 124.169 122.820 -0.538 0.000 2.540 157 A HA 0.512 4.815 4.320 -0.028 0.000 0.239 157 A C 1.483 178.990 177.584 -0.129 0.000 1.061 157 A CA 0.774 52.659 52.037 -0.253 0.000 0.758 157 A CB -0.390 18.533 19.000 -0.128 0.000 0.991 157 A HN 2.642 nan 8.150 nan 0.000 0.502 158 A N 1.316 124.087 122.820 -0.082 0.000 2.945 158 A HA -0.210 4.093 4.320 -0.028 0.000 0.263 158 A C 1.844 179.427 177.584 -0.001 0.000 1.293 158 A CA 1.967 53.976 52.037 -0.047 0.000 0.944 158 A CB -2.553 16.416 19.000 -0.050 0.000 1.093 158 A HN 2.292 nan 8.150 nan 0.000 0.786 159 S N -1.212 114.479 115.700 -0.015 0.000 2.399 159 S HA -0.184 4.269 4.470 -0.028 0.000 0.231 159 S C 1.155 175.902 174.600 0.246 0.000 1.022 159 S CA 1.571 59.809 58.200 0.064 0.000 0.983 159 S CB -0.708 62.500 63.200 0.014 0.000 0.803 159 S HN 0.858 nan 8.310 nan 0.000 0.480 160 H N 0.958 120.066 119.070 0.063 0.000 2.520 160 H HA 0.285 4.817 4.556 -0.040 0.000 0.284 160 H C 1.757 177.169 175.328 0.140 0.000 1.037 160 H CA 0.217 56.341 56.048 0.126 0.000 1.168 160 H CB 0.297 30.193 29.762 0.222 0.000 1.497 160 H HN 0.640 nan 8.280 nan 0.000 0.547 161 S N 0.735 116.548 115.700 0.188 0.000 2.507 161 S HA -0.074 4.379 4.470 -0.028 0.000 0.235 161 S C 1.590 176.258 174.600 0.114 0.000 0.988 161 S CA 0.472 58.750 58.200 0.130 0.000 0.944 161 S CB -0.001 63.227 63.200 0.047 0.000 0.762 161 S HN 0.387 nan 8.310 nan 0.000 0.526 162 R N 0.606 121.162 120.500 0.093 0.000 2.543 162 R HA 0.435 4.758 4.340 -0.028 0.000 0.323 162 R C 1.486 177.802 176.300 0.026 0.000 1.002 162 R CA 0.262 56.396 56.100 0.057 0.000 1.106 162 R CB -0.072 30.251 30.300 0.038 0.000 1.280 162 R HN 0.667 nan 8.270 nan 0.000 0.549 163 I N -3.451 117.129 120.570 0.016 0.000 3.428 163 I HA 0.326 4.479 4.170 -0.028 0.000 0.286 163 I C 0.979 177.022 176.117 -0.124 0.000 1.287 163 I CA 0.829 62.083 61.300 -0.077 0.000 1.396 163 I CB 0.404 38.309 38.000 -0.159 0.000 1.062 163 I HN 0.191 nan 8.210 nan 0.000 0.471 164 G N 0.346 109.120 108.800 -0.044 0.000 2.192 164 G HA2 -0.255 3.689 3.960 -0.028 0.000 0.193 164 G HA3 -0.255 3.689 3.960 -0.028 0.000 0.193 164 G C 0.322 175.253 174.900 0.051 0.000 0.999 164 G CA 0.047 45.134 45.100 -0.022 0.000 0.659 164 G HN 0.573 nan 8.290 nan 0.000 0.503 165 W N 1.857 123.202 121.300 0.074 0.000 2.363 165 W HA 0.014 4.650 4.660 -0.040 0.000 0.296 165 W C 2.544 179.150 176.519 0.145 0.000 1.212 165 W CA 1.216 58.615 57.345 0.089 0.000 1.260 165 W CB 0.023 29.499 29.460 0.027 0.000 1.131 165 W HN 0.469 nan 8.180 nan 0.000 0.530 166 D N 1.228 121.836 120.400 0.346 0.000 2.149 166 D HA -0.271 4.353 4.640 -0.028 0.000 0.198 166 D C 1.765 178.189 176.300 0.207 0.000 0.990 166 D CA 2.030 56.173 54.000 0.238 0.000 0.839 166 D CB -1.006 39.905 40.800 0.184 0.000 0.948 166 D HN 0.335 nan 8.370 nan 0.000 0.460 167 R N -0.630 119.991 120.500 0.201 0.000 2.115 167 R HA 0.001 4.325 4.340 -0.028 0.000 0.226 167 R C 2.381 178.812 176.300 0.218 0.000 1.100 167 R CA 0.889 57.089 56.100 0.165 0.000 0.980 167 R CB -1.244 29.133 30.300 0.127 0.000 0.875 167 R HN 0.232 nan 8.270 nan 0.000 0.445 168 F N 1.443 121.490 119.950 0.161 0.000 2.084 168 F HA -0.083 4.427 4.527 -0.027 0.000 0.296 168 F C 1.910 177.847 175.800 0.230 0.000 1.111 168 F CA 1.456 59.581 58.000 0.208 0.000 1.224 168 F CB -0.207 38.969 39.000 0.294 0.000 0.991 168 F HN -0.155 nan 8.300 nan 0.000 0.471 169 V N 0.649 120.816 119.914 0.422 0.000 2.343 169 V HA -0.252 3.851 4.120 -0.028 0.000 0.247 169 V C 2.768 178.899 176.094 0.062 0.000 1.051 169 V CA 1.955 64.380 62.300 0.209 0.000 1.036 169 V CB -1.685 30.229 31.823 0.151 0.000 0.654 169 V HN 0.584 nan 8.190 nan 0.000 0.451 170 G N -0.006 108.841 108.800 0.079 0.000 2.442 170 G HA2 -0.187 3.756 3.960 -0.028 0.000 0.219 170 G HA3 -0.187 3.756 3.960 -0.028 0.000 0.219 170 G C 1.592 176.500 174.900 0.014 0.000 1.141 170 G CA 1.016 46.137 45.100 0.036 0.000 0.763 170 G HN 0.595 nan 8.290 nan 0.000 0.554 171 G N 0.197 108.994 108.800 -0.005 0.000 2.402 171 G HA2 -0.083 3.860 3.960 -0.028 0.000 0.216 171 G HA3 -0.083 3.860 3.960 -0.028 0.000 0.216 171 G C 1.756 176.634 174.900 -0.036 0.000 1.162 171 G CA 1.065 46.144 45.100 -0.034 0.000 0.777 171 G HN 0.314 nan 8.290 nan 0.000 0.539 172 V N 1.470 121.349 119.914 -0.058 0.000 2.343 172 V HA -0.125 3.979 4.120 -0.028 0.000 0.247 172 V C 2.776 178.938 176.094 0.113 0.000 1.051 172 V CA 1.040 63.369 62.300 0.048 0.000 1.036 172 V CB -0.285 31.612 31.823 0.123 0.000 0.654 172 V HN 0.257 nan 8.190 nan 0.000 0.451 173 I N 0.295 120.912 120.570 0.079 0.000 2.226 173 I HA -0.190 3.963 4.170 -0.028 0.000 0.245 173 I C 2.638 178.808 176.117 0.089 0.000 1.100 173 I CA 1.638 62.997 61.300 0.099 0.000 1.374 173 I CB -1.167 36.879 38.000 0.076 0.000 1.057 173 I HN 0.347 nan 8.210 nan 0.000 0.413 174 R N 1.499 122.027 120.500 0.048 0.000 2.091 174 R HA -0.196 4.127 4.340 -0.028 0.000 0.238 174 R C 2.312 178.644 176.300 0.054 0.000 1.136 174 R CA 1.685 57.806 56.100 0.036 0.000 0.959 174 R CB -0.544 29.765 30.300 0.015 0.000 0.856 174 R HN 0.086 nan 8.270 nan 0.000 0.437 175 R N -0.165 120.366 120.500 0.051 0.000 2.073 175 R HA -0.058 4.265 4.340 -0.028 0.000 0.234 175 R C 2.173 178.508 176.300 0.059 0.000 1.134 175 R CA 1.578 57.706 56.100 0.047 0.000 0.952 175 R CB -0.733 29.591 30.300 0.041 0.000 0.850 175 R HN 0.348 nan 8.270 nan 0.000 0.433 176 L N -0.000 121.275 121.223 0.088 0.000 2.017 176 L HA -0.038 4.286 4.340 -0.028 0.000 0.208 176 L C 2.063 178.983 176.870 0.083 0.000 1.073 176 L CA 2.282 57.169 54.840 0.079 0.000 0.745 176 L CB -0.821 41.321 42.059 0.138 0.000 0.894 176 L HN 0.217 nan 8.230 nan 0.000 0.432 177 A N -0.420 122.467 122.820 0.112 0.000 1.933 177 A HA -0.084 4.219 4.320 -0.028 0.000 0.218 177 A C 2.418 180.143 177.584 0.235 0.000 1.175 177 A CA 1.773 53.898 52.037 0.147 0.000 0.628 177 A CB -1.171 17.884 19.000 0.091 0.000 0.814 177 A HN 0.605 nan 8.150 nan 0.000 0.444 178 A N -0.518 122.391 122.820 0.148 0.000 2.014 178 A HA -0.077 4.226 4.320 -0.028 0.000 0.218 178 A C 2.211 179.844 177.584 0.082 0.000 1.163 178 A CA 1.439 53.546 52.037 0.116 0.000 0.652 178 A CB -0.432 18.610 19.000 0.070 0.000 0.808 178 A HN 0.572 nan 8.150 nan 0.000 0.449 179 R N 0.408 120.946 120.500 0.064 0.000 2.073 179 R HA -0.064 4.259 4.340 -0.028 0.000 0.229 179 R C 0.118 176.442 176.300 0.041 0.000 1.120 179 R CA 1.200 57.317 56.100 0.028 0.000 0.967 179 R CB -0.030 30.266 30.300 -0.007 0.000 0.862 179 R HN 0.558 nan 8.270 nan 0.000 0.436 180 R N 1.363 121.914 120.500 0.085 0.000 2.472 180 R HA 0.442 4.765 4.340 -0.028 0.000 0.294 180 R C -2.745 173.674 176.300 0.198 0.000 1.243 180 R CA -2.036 54.122 56.100 0.096 0.000 1.023 180 R CB 1.595 31.924 30.300 0.050 0.000 1.157 180 R HN 0.039 nan 8.270 nan 0.000 0.530 181 P HA 0.032 nan 4.420 nan 0.000 0.269 181 P C 0.580 177.945 177.300 0.109 0.000 1.215 181 P CA 0.731 63.861 63.100 0.050 0.000 0.780 181 P CB 0.836 32.510 31.700 -0.043 0.000 0.898 182 G N 0.648 109.513 108.800 0.109 0.000 2.149 182 G HA2 -0.201 3.742 3.960 -0.028 0.000 0.235 182 G HA3 -0.201 3.742 3.960 -0.028 0.000 0.235 182 G C -0.081 175.051 174.900 0.386 0.000 1.018 182 G CA -0.287 44.990 45.100 0.296 0.000 0.728 182 G HN 0.431 nan 8.290 nan 0.000 0.508 183 L N -0.436 121.064 121.223 0.461 0.000 2.456 183 L HA 0.596 4.919 4.340 -0.028 0.000 0.257 183 L C 0.865 177.719 176.870 -0.025 0.000 1.162 183 L CA -0.947 53.954 54.840 0.100 0.000 0.808 183 L CB 1.301 43.228 42.059 -0.219 0.000 1.136 183 L HN -0.034 nan 8.230 nan 0.000 0.466 184 V N 1.552 121.345 119.914 -0.201 0.000 2.435 184 V HA 0.353 4.456 4.120 -0.028 0.000 0.290 184 V C -0.576 175.306 176.094 -0.353 0.000 1.030 184 V CA -0.358 61.808 62.300 -0.224 0.000 0.881 184 V CB 1.373 33.116 31.823 -0.133 0.000 0.983 184 V HN 0.332 nan 8.190 nan 0.000 0.445 185 F N 4.414 124.256 119.950 -0.180 0.000 2.444 185 F HA 0.624 5.133 4.527 -0.029 0.000 0.342 185 F C 0.275 175.936 175.800 -0.230 0.000 1.121 185 F CA -0.514 57.373 58.000 -0.188 0.000 0.997 185 F CB 1.864 40.756 39.000 -0.180 0.000 1.130 185 F HN 0.245 nan 8.300 nan 0.000 0.454 186 M N 5.692 125.210 119.600 -0.136 0.000 2.044 186 M HA 0.406 4.869 4.480 -0.028 0.000 0.333 186 M C -1.261 174.771 176.300 -0.447 0.000 1.004 186 M CA -0.261 54.866 55.300 -0.288 0.000 0.954 186 M CB 1.157 33.529 32.600 -0.380 0.000 1.468 186 M HN 0.390 nan 8.290 nan 0.000 0.414 187 L N 4.190 125.321 121.223 -0.153 0.000 2.301 187 L HA 0.422 4.745 4.340 -0.028 0.000 0.278 187 L C -1.290 175.725 176.870 0.242 0.000 1.022 187 L CA -0.546 54.270 54.840 -0.039 0.000 0.854 187 L CB 0.638 42.706 42.059 0.014 0.000 1.226 187 L HN 0.624 nan 8.230 nan 0.000 0.429 188 W N 3.486 124.925 121.300 0.231 0.000 2.291 188 W HA 0.660 5.301 4.660 -0.031 0.000 0.312 188 W C 0.716 177.375 176.519 0.233 0.000 1.061 188 W CA -0.852 56.645 57.345 0.253 0.000 1.296 188 W CB 1.034 30.599 29.460 0.175 0.000 1.223 188 W HN 0.654 nan 8.180 nan 0.000 0.421 189 G N 1.273 110.336 108.800 0.437 0.000 2.662 189 G HA2 -0.217 3.727 3.960 -0.028 0.000 0.686 189 G HA3 -0.217 3.727 3.960 -0.028 0.000 0.686 189 G C 0.577 175.624 174.900 0.245 0.000 1.271 189 G CA -0.396 44.924 45.100 0.367 0.000 0.816 189 G HN 0.311 nan 8.290 nan 0.000 0.608 190 T N 0.283 114.951 114.554 0.189 0.000 2.684 190 T HA -0.208 4.125 4.350 -0.028 0.000 0.267 190 T C 1.901 176.667 174.700 0.110 0.000 1.036 190 T CA 2.178 64.351 62.100 0.122 0.000 1.148 190 T CB -0.388 68.537 68.868 0.095 0.000 0.863 190 T HN 0.739 nan 8.240 nan 0.000 0.436 191 H N 1.355 120.480 119.070 0.093 0.000 2.290 191 H HA -0.058 4.487 4.556 -0.019 0.000 0.298 191 H C 2.408 177.776 175.328 0.066 0.000 1.087 191 H CA 1.794 57.883 56.048 0.069 0.000 1.291 191 H CB -0.404 29.399 29.762 0.068 0.000 1.369 191 H HN 0.342 nan 8.280 nan 0.000 0.492 192 A N 1.077 123.808 122.820 -0.149 0.000 1.908 192 A HA -0.213 4.090 4.320 -0.028 0.000 0.218 192 A C 2.432 179.934 177.584 -0.138 0.000 1.181 192 A CA 1.886 53.824 52.037 -0.165 0.000 0.627 192 A CB -0.652 18.383 19.000 0.057 0.000 0.818 192 A HN 0.665 nan 8.150 nan 0.000 0.445 193 Q N -1.030 118.743 119.800 -0.045 0.000 2.297 193 Q HA -0.100 4.223 4.340 -0.028 0.000 0.204 193 Q C 1.421 177.377 176.000 -0.074 0.000 0.962 193 Q CA 1.367 57.147 55.803 -0.038 0.000 0.879 193 Q CB -0.143 28.607 28.738 0.021 0.000 0.947 193 Q HN 0.733 nan 8.270 nan 0.000 0.462 194 N N -0.185 118.456 118.700 -0.098 0.000 2.405 194 N HA 0.053 4.776 4.740 -0.028 0.000 0.175 194 N C 1.290 176.727 175.510 -0.122 0.000 1.051 194 N CA 0.714 53.712 53.050 -0.086 0.000 0.899 194 N CB 0.214 38.673 38.487 -0.047 0.000 1.000 194 N HN 0.193 nan 8.380 nan 0.000 0.451 195 A N 0.073 122.764 122.820 -0.214 0.000 1.930 195 A HA 0.128 4.431 4.320 -0.028 0.000 0.215 195 A C 0.312 177.811 177.584 -0.141 0.000 1.176 195 A CA 0.809 52.727 52.037 -0.198 0.000 0.632 195 A CB 0.156 18.943 19.000 -0.355 0.000 0.819 195 A HN 0.069 nan 8.150 nan 0.000 0.445 196 I N 0.136 120.609 120.570 -0.163 0.000 2.418 196 I HA 0.367 4.521 4.170 -0.028 0.000 0.287 196 I C -0.524 175.464 176.117 -0.215 0.000 1.008 196 I CA -0.238 60.953 61.300 -0.182 0.000 1.104 196 I CB 1.275 39.165 38.000 -0.184 0.000 1.264 196 I HN 0.194 nan 8.210 nan 0.000 0.438 197 R N 5.570 125.939 120.500 -0.218 0.000 2.564 197 R HA 0.422 4.745 4.340 -0.028 0.000 0.282 197 R C -2.372 173.780 176.300 -0.246 0.000 1.573 197 R CA -1.368 54.610 56.100 -0.202 0.000 1.588 197 R CB 0.769 30.995 30.300 -0.122 0.000 1.154 197 R HN 0.367 nan 8.270 nan 0.000 0.606 198 P HA 0.007 nan 4.420 nan 0.000 0.274 198 P C -0.464 176.749 177.300 -0.145 0.000 1.237 198 P CA -0.439 62.415 63.100 -0.409 0.000 0.793 198 P CB 0.647 31.745 31.700 -1.003 0.000 0.977 199 D N 2.246 122.654 120.400 0.013 0.000 2.363 199 D HA 0.005 4.629 4.640 -0.028 0.000 0.263 199 D C -1.396 174.930 176.300 0.044 0.000 1.258 199 D CA -1.674 52.343 54.000 0.029 0.000 0.907 199 D CB 0.589 41.415 40.800 0.042 0.000 1.107 199 D HN 0.181 nan 8.370 nan 0.000 0.495 200 P HA -0.037 nan 4.420 nan 0.000 0.242 200 P C 0.717 178.027 177.300 0.016 0.000 1.197 200 P CA 0.308 63.413 63.100 0.009 0.000 0.765 200 P CB 0.432 32.125 31.700 -0.011 0.000 0.936 201 R N -0.639 119.865 120.500 0.007 0.000 2.223 201 R HA 0.155 4.479 4.340 -0.028 0.000 0.198 201 R C 1.822 178.114 176.300 -0.012 0.000 0.984 201 R CA 0.548 56.651 56.100 0.005 0.000 1.018 201 R CB -0.845 29.453 30.300 -0.003 0.000 0.945 201 R HN 0.183 nan 8.270 nan 0.000 0.479 202 V N -0.069 119.808 119.914 -0.062 0.000 3.085 202 V HA 0.066 4.169 4.120 -0.028 0.000 0.245 202 V C 0.175 176.083 176.094 -0.310 0.000 1.114 202 V CA 0.821 62.998 62.300 -0.204 0.000 1.108 202 V CB -0.153 31.485 31.823 -0.309 0.000 0.798 202 V HN 0.232 nan 8.190 nan 0.000 0.471 203 H N -2.185 116.939 119.070 0.090 0.000 2.731 203 H HA 0.480 5.020 4.556 -0.027 0.000 0.368 203 H C -0.611 174.692 175.328 -0.041 0.000 1.168 203 H CA -0.586 55.523 56.048 0.101 0.000 1.181 203 H CB 1.591 31.504 29.762 0.252 0.000 1.743 203 H HN 0.149 nan 8.280 nan 0.000 0.547 204 C N 3.326 122.534 119.300 -0.153 0.000 2.322 204 C HA 0.428 4.871 4.460 -0.028 0.000 0.343 204 C C -0.334 174.577 174.990 -0.131 0.000 1.190 204 C CA -0.333 58.425 59.018 -0.434 0.000 1.704 204 C CB -1.931 25.085 27.740 -1.207 0.000 2.293 204 C HN 0.498 nan 8.230 nan 0.000 0.523 205 V N 8.788 128.659 119.914 -0.071 0.000 2.328 205 V HA 0.372 4.475 4.120 -0.028 0.000 0.278 205 V C 0.048 176.087 176.094 -0.092 0.000 1.021 205 V CA -0.209 62.070 62.300 -0.035 0.000 0.838 205 V CB 1.071 32.865 31.823 -0.049 0.000 0.999 205 V HN 0.726 nan 8.190 nan 0.000 0.447 206 L N 5.836 126.966 121.223 -0.156 0.000 2.287 206 L HA 0.596 4.919 4.340 -0.028 0.000 0.287 206 L C -0.041 176.781 176.870 -0.080 0.000 1.022 206 L CA -0.462 54.185 54.840 -0.322 0.000 0.814 206 L CB 1.495 43.063 42.059 -0.818 0.000 1.217 206 L HN 0.539 nan 8.230 nan 0.000 0.420 207 K N 3.321 123.829 120.400 0.181 0.000 2.259 207 K HA 0.695 4.998 4.320 -0.028 0.000 0.252 207 K C -1.351 175.626 176.600 0.628 0.000 0.936 207 K CA -0.570 55.942 56.287 0.374 0.000 0.810 207 K CB 2.639 35.250 32.500 0.184 0.000 1.143 207 K HN 0.205 nan 8.250 nan 0.000 0.427 208 F N 0.051 120.264 119.950 0.438 0.000 2.685 208 F HA 0.284 4.793 4.527 -0.029 0.000 0.315 208 F C -0.350 175.600 175.800 0.250 0.000 1.126 208 F CA -0.522 57.612 58.000 0.223 0.000 0.950 208 F CB 1.688 40.642 39.000 -0.077 0.000 1.360 208 F HN 0.616 nan 8.300 nan 0.000 0.469 209 S N 0.795 116.396 115.700 -0.165 0.000 2.608 209 S HA 0.195 4.648 4.470 -0.028 0.000 0.261 209 S C -0.067 174.747 174.600 0.358 0.000 1.314 209 S CA -0.545 57.688 58.200 0.055 0.000 0.992 209 S CB 0.430 63.554 63.200 -0.126 0.000 0.935 209 S HN 0.740 nan 8.310 nan 0.000 0.564 210 H N 2.587 121.794 119.070 0.228 0.000 2.897 210 H HA 0.087 4.629 4.556 -0.024 0.000 0.347 210 H C -1.479 173.898 175.328 0.082 0.000 1.068 210 H CA -1.102 55.073 56.048 0.212 0.000 1.426 210 H CB 0.929 30.791 29.762 0.165 0.000 1.410 210 H HN 0.438 nan 8.280 nan 0.000 0.597 211 P HA -0.104 nan 4.420 nan 0.000 0.230 211 P C 0.629 177.765 177.300 -0.275 0.000 1.158 211 P CA 0.361 62.877 63.100 -0.973 0.000 0.769 211 P CB 0.168 30.858 31.700 -1.683 0.000 0.807 212 S N 1.811 117.584 115.700 0.122 0.000 2.568 212 S HA 0.087 4.541 4.470 -0.028 0.000 0.282 212 S C -1.075 173.605 174.600 0.134 0.000 1.338 212 S CA -1.010 57.314 58.200 0.206 0.000 1.045 212 S CB 0.117 63.518 63.200 0.336 0.000 0.873 212 S HN 0.007 nan 8.310 nan 0.000 0.516 213 P HA -0.012 nan 4.420 nan 0.000 0.230 213 P C 1.152 178.501 177.300 0.080 0.000 1.158 213 P CA 0.742 63.891 63.100 0.081 0.000 0.769 213 P CB -0.056 31.679 31.700 0.059 0.000 0.807 214 L N -1.169 120.105 121.223 0.086 0.000 2.465 214 L HA 0.004 4.327 4.340 -0.028 0.000 0.224 214 L C 1.205 178.117 176.870 0.070 0.000 1.145 214 L CA 0.384 55.264 54.840 0.066 0.000 0.834 214 L CB -0.653 41.438 42.059 0.054 0.000 0.944 214 L HN -0.096 nan 8.230 nan 0.000 0.451 215 S N -0.196 115.565 115.700 0.102 0.000 2.579 215 S HA -0.001 4.452 4.470 -0.028 0.000 0.275 215 S C 1.203 175.843 174.600 0.067 0.000 1.345 215 S CA -0.241 58.019 58.200 0.100 0.000 1.031 215 S CB 1.589 64.882 63.200 0.155 0.000 0.892 215 S HN 0.151 nan 8.310 nan 0.000 0.529 216 K N 1.141 121.565 120.400 0.039 0.000 2.148 216 K HA -0.001 4.302 4.320 -0.028 0.000 0.204 216 K C 0.036 176.645 176.600 0.015 0.000 1.050 216 K CA 0.780 57.078 56.287 0.019 0.000 0.942 216 K CB 0.118 32.617 32.500 -0.001 0.000 0.724 216 K HN 0.399 nan 8.250 nan 0.000 0.446 217 V N 2.681 122.601 119.914 0.010 0.000 2.427 217 V HA 0.226 4.329 4.120 -0.028 0.000 0.286 217 V C -2.409 173.751 176.094 0.110 0.000 1.034 217 V CA -2.121 60.190 62.300 0.018 0.000 0.893 217 V CB 1.339 33.108 31.823 -0.091 0.000 0.982 217 V HN 0.098 nan 8.190 nan 0.000 0.452 218 P HA 0.095 nan 4.420 nan 0.000 0.266 218 P C 0.359 177.761 177.300 0.169 0.000 1.215 218 P CA 0.009 63.179 63.100 0.117 0.000 0.763 218 P CB 0.249 31.983 31.700 0.058 0.000 0.806 219 F N 3.688 123.657 119.950 0.033 0.000 2.269 219 F HA -0.075 4.437 4.527 -0.024 0.000 0.301 219 F C 2.131 177.804 175.800 -0.210 0.000 1.082 219 F CA 1.930 59.887 58.000 -0.071 0.000 1.360 219 F CB -0.469 38.421 39.000 -0.184 0.000 1.041 219 F HN 0.393 nan 8.300 nan 0.000 0.512 220 G N -1.105 107.666 108.800 -0.048 0.000 2.527 220 G HA2 -0.284 3.659 3.960 -0.028 0.000 0.219 220 G HA3 -0.284 3.659 3.960 -0.028 0.000 0.219 220 G C 1.507 176.266 174.900 -0.235 0.000 1.117 220 G CA 1.308 46.334 45.100 -0.124 0.000 0.759 220 G HN 0.464 nan 8.290 nan 0.000 0.556 221 T N -3.127 111.267 114.554 -0.266 0.000 3.107 221 T HA 0.110 4.443 4.350 -0.028 0.000 0.249 221 T C 1.230 175.620 174.700 -0.516 0.000 1.096 221 T CA -0.040 61.905 62.100 -0.258 0.000 1.012 221 T CB -0.605 68.211 68.868 -0.087 0.000 0.977 221 T HN 0.131 nan 8.240 nan 0.000 0.527 222 C N 2.329 120.992 119.300 -1.062 0.000 2.634 222 C HA 0.289 4.732 4.460 -0.028 0.000 0.418 222 C C 1.583 176.041 174.990 -0.887 0.000 1.373 222 C CA 0.058 58.071 59.018 -1.675 0.000 1.756 222 C CB -0.310 25.782 27.740 -2.746 0.000 2.589 222 C HN 0.654 nan 8.230 nan 0.000 0.602 223 Q N 1.648 121.058 119.800 -0.651 0.000 2.247 223 Q HA 0.174 4.497 4.340 -0.028 0.000 0.204 223 Q C 1.563 177.420 176.000 -0.237 0.000 0.872 223 Q CA 0.411 56.026 55.803 -0.313 0.000 0.951 223 Q CB -0.157 28.483 28.738 -0.165 0.000 1.099 223 Q HN 0.977 nan 8.270 nan 0.000 0.501 224 H N -1.147 117.580 119.070 -0.573 0.000 2.357 224 H HA -0.222 4.317 4.556 -0.028 0.000 0.296 224 H C 0.835 175.834 175.328 -0.549 0.000 1.108 224 H CA 1.497 57.213 56.048 -0.553 0.000 1.273 224 H CB 0.049 29.457 29.762 -0.589 0.000 1.367 224 H HN 0.340 nan 8.280 nan 0.000 0.498 225 F N 0.410 120.269 119.950 -0.152 0.000 2.171 225 F HA -0.163 4.346 4.527 -0.029 0.000 0.300 225 F C 2.415 178.331 175.800 0.193 0.000 1.090 225 F CA 0.759 58.571 58.000 -0.315 0.000 1.293 225 F CB -0.621 37.896 39.000 -0.806 0.000 1.013 225 F HN 0.056 nan 8.300 nan 0.000 0.486 226 L N -0.730 120.625 121.223 0.220 0.000 2.044 226 L HA -0.149 4.174 4.340 -0.028 0.000 0.205 226 L C 2.415 179.388 176.870 0.173 0.000 1.075 226 L CA 0.669 55.621 54.840 0.186 0.000 0.747 226 L CB -0.747 41.287 42.059 -0.041 0.000 0.903 226 L HN -0.059 nan 8.230 nan 0.000 0.435 227 V N 0.113 120.079 119.914 0.087 0.000 2.407 227 V HA -0.290 3.813 4.120 -0.028 0.000 0.248 227 V C 2.731 178.898 176.094 0.123 0.000 1.055 227 V CA 1.736 64.083 62.300 0.078 0.000 1.049 227 V CB -0.928 30.910 31.823 0.026 0.000 0.662 227 V HN 0.477 nan 8.190 nan 0.000 0.455 228 A N 0.410 123.307 122.820 0.130 0.000 1.877 228 A HA -0.241 4.062 4.320 -0.028 0.000 0.216 228 A C 2.079 179.824 177.584 0.269 0.000 1.186 228 A CA 2.125 54.269 52.037 0.180 0.000 0.620 228 A CB -0.690 18.449 19.000 0.231 0.000 0.822 228 A HN 0.563 nan 8.150 nan 0.000 0.443 229 N N -0.296 118.593 118.700 0.316 0.000 2.223 229 N HA -0.100 4.624 4.740 -0.028 0.000 0.185 229 N C 1.825 177.450 175.510 0.192 0.000 1.016 229 N CA 1.080 54.287 53.050 0.263 0.000 0.863 229 N CB -0.377 38.316 38.487 0.344 0.000 0.983 229 N HN 0.523 nan 8.380 nan 0.000 0.429 230 R N -0.577 120.037 120.500 0.190 0.000 2.075 230 R HA -0.108 4.215 4.340 -0.028 0.000 0.232 230 R C 1.961 178.341 176.300 0.134 0.000 1.126 230 R CA 0.850 57.032 56.100 0.136 0.000 0.963 230 R CB -0.586 29.785 30.300 0.118 0.000 0.858 230 R HN 0.331 nan 8.270 nan 0.000 0.435 231 Y N 2.028 122.359 120.300 0.052 0.000 2.145 231 Y HA -0.201 4.333 4.550 -0.027 0.000 0.286 231 Y C 2.098 178.018 175.900 0.032 0.000 1.145 231 Y CA 1.494 59.617 58.100 0.038 0.000 1.148 231 Y CB -0.350 38.132 38.460 0.037 0.000 0.981 231 Y HN -0.082 nan 8.280 nan 0.000 0.507 232 L N 0.104 121.418 121.223 0.152 0.000 2.012 232 L HA -0.267 4.056 4.340 -0.028 0.000 0.210 232 L C 2.415 179.249 176.870 -0.061 0.000 1.073 232 L CA 2.009 56.869 54.840 0.034 0.000 0.748 232 L CB -0.687 41.423 42.059 0.086 0.000 0.891 232 L HN 0.297 nan 8.230 nan 0.000 0.431 233 E N -0.387 119.804 120.200 -0.015 0.000 2.118 233 E HA -0.242 4.091 4.350 -0.028 0.000 0.195 233 E C 2.071 178.627 176.600 -0.072 0.000 0.992 233 E CA 1.920 58.302 56.400 -0.029 0.000 0.804 233 E CB -0.168 29.537 29.700 0.008 0.000 0.741 233 E HN 0.620 nan 8.360 nan 0.000 0.458 234 T N -0.994 113.489 114.554 -0.118 0.000 3.007 234 T HA -0.045 4.289 4.350 -0.028 0.000 0.270 234 T C 1.598 176.184 174.700 -0.190 0.000 1.107 234 T CA 0.504 62.517 62.100 -0.145 0.000 1.118 234 T CB 0.095 68.866 68.868 -0.161 0.000 0.889 234 T HN -0.077 nan 8.240 nan 0.000 0.506 235 R N 0.710 121.062 120.500 -0.246 0.000 2.359 235 R HA 0.368 4.691 4.340 -0.028 0.000 0.231 235 R C 0.954 177.185 176.300 -0.115 0.000 0.913 235 R CA 0.202 56.175 56.100 -0.211 0.000 1.075 235 R CB -0.547 29.589 30.300 -0.273 0.000 1.087 235 R HN 0.472 nan 8.270 nan 0.000 0.515 236 S N 0.403 116.049 115.700 -0.091 0.000 3.561 236 S HA -0.160 4.293 4.470 -0.028 0.000 0.318 236 S C 0.300 174.871 174.600 -0.047 0.000 1.181 236 S CA 0.563 58.729 58.200 -0.057 0.000 0.916 236 S CB -1.567 61.604 63.200 -0.047 0.000 0.966 236 S HN 0.340 nan 8.310 nan 0.000 0.550 237 I N 1.551 122.090 120.570 -0.051 0.000 2.353 237 I HA 0.286 4.439 4.170 -0.028 0.000 0.293 237 I C 0.867 176.966 176.117 -0.031 0.000 0.992 237 I CA -0.269 61.011 61.300 -0.034 0.000 1.268 237 I CB 1.579 39.567 38.000 -0.020 0.000 1.387 237 I HN 0.205 nan 8.210 nan 0.000 0.478 238 S N 8.002 123.681 115.700 -0.035 0.000 2.544 238 S HA 0.130 4.583 4.470 -0.028 0.000 0.290 238 S C -1.972 172.592 174.600 -0.059 0.000 1.276 238 S CA -1.013 57.161 58.200 -0.043 0.000 1.075 238 S CB 0.226 63.397 63.200 -0.047 0.000 0.849 238 S HN 0.376 nan 8.310 nan 0.000 0.494 239 P HA 0.275 nan 4.420 nan 0.000 0.274 239 P C -0.617 176.568 177.300 -0.191 0.000 1.237 239 P CA -0.449 62.605 63.100 -0.076 0.000 0.793 239 P CB 0.527 32.217 31.700 -0.018 0.000 0.977 240 I N 1.219 121.583 120.570 -0.343 0.000 2.396 240 I HA 0.131 4.284 4.170 -0.028 0.000 0.292 240 I C 0.771 176.453 176.117 -0.725 0.000 0.999 240 I CA -0.298 60.611 61.300 -0.653 0.000 1.310 240 I CB 0.601 37.895 38.000 -1.177 0.000 1.404 240 I HN 0.275 nan 8.210 nan 0.000 0.496 241 D N 5.687 125.777 120.400 -0.518 0.000 2.393 241 D HA 0.073 4.696 4.640 -0.028 0.000 0.232 241 D C 0.268 176.376 176.300 -0.319 0.000 1.192 241 D CA -0.230 53.563 54.000 -0.345 0.000 0.882 241 D CB 0.361 41.062 40.800 -0.166 0.000 1.038 241 D HN 0.344 nan 8.370 nan 0.000 0.499 242 W N 2.525 123.679 121.300 -0.244 0.000 2.961 242 W HA 0.053 4.696 4.660 -0.028 0.000 0.240 242 W C 0.913 177.568 176.519 0.226 0.000 1.305 242 W CA -0.415 56.865 57.345 -0.108 0.000 1.465 242 W CB -0.119 29.203 29.460 -0.230 0.000 1.135 242 W HN 0.216 nan 8.180 nan 0.000 0.688 243 S N 0.911 116.777 115.700 0.275 0.000 2.552 243 S HA 0.230 4.684 4.470 -0.028 0.000 0.289 243 S C 0.023 174.779 174.600 0.261 0.000 1.304 243 S CA -0.124 58.205 58.200 0.214 0.000 1.063 243 S CB 1.183 64.444 63.200 0.103 0.000 0.848 243 S HN 0.012 nan 8.310 nan 0.000 0.499 244 V N 0.000 119.995 119.914 0.134 0.000 2.409 244 V HA 0.000 4.103 4.120 -0.028 0.000 0.244 244 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 244 V CB 0.000 31.657 31.823 -0.277 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556