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 1n3s_1_E DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHSFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.104 63.100 0.007 0.000 0.800 1 P CB 0.000 31.706 31.700 0.010 0.000 0.726 2 S N 1.040 116.743 115.700 0.004 0.000 3.657 2 S HA 0.624 5.094 4.470 -0.001 0.000 0.183 2 S C 0.177 174.777 174.600 0.001 0.000 0.995 2 S CA -0.273 57.927 58.200 -0.001 0.000 1.333 2 S CB -0.081 63.114 63.200 -0.009 0.000 1.197 2 S HN 0.401 nan 8.310 nan 0.000 0.856 3 L N 0.185 121.402 121.223 -0.010 0.000 2.777 3 L HA 0.686 5.025 4.340 -0.001 0.000 0.241 3 L C -0.162 176.703 176.870 -0.008 0.000 1.854 3 L CA -0.666 54.167 54.840 -0.011 0.000 2.070 3 L CB 0.888 42.918 42.059 -0.049 0.000 2.441 3 L HN 0.497 nan 8.230 nan 0.000 0.587 4 S N -1.719 113.966 115.700 -0.025 0.000 2.599 4 S HA 0.360 4.830 4.470 -0.001 0.000 0.287 4 S C 0.166 174.737 174.600 -0.050 0.000 1.105 4 S CA -0.681 57.509 58.200 -0.016 0.000 0.899 4 S CB 2.003 65.217 63.200 0.024 0.000 1.100 4 S HN 0.468 nan 8.310 nan 0.000 0.482 5 K N 1.435 121.819 120.400 -0.027 0.000 2.025 5 K HA -0.053 4.266 4.320 -0.001 0.000 0.207 5 K C 1.442 178.013 176.600 -0.050 0.000 1.049 5 K CA 1.632 57.899 56.287 -0.034 0.000 0.933 5 K CB -0.196 32.297 32.500 -0.011 0.000 0.714 5 K HN 0.564 nan 8.250 nan 0.000 0.438 6 E N 0.827 121.013 120.200 -0.023 0.000 2.150 6 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 6 E C 1.832 178.312 176.600 -0.200 0.000 0.985 6 E CA 1.072 57.466 56.400 -0.010 0.000 0.814 6 E CB -0.147 29.629 29.700 0.126 0.000 0.752 6 E HN 0.336 nan 8.360 nan 0.000 0.466 7 A N 0.918 123.527 122.820 -0.351 0.000 1.930 7 A HA -0.011 4.309 4.320 -0.001 0.000 0.217 7 A C 2.318 179.620 177.584 -0.470 0.000 1.175 7 A CA 1.585 53.173 52.037 -0.748 0.000 0.627 7 A CB -0.641 18.113 19.000 -0.411 0.000 0.815 7 A HN 0.286 nan 8.150 nan 0.000 0.443 8 A N 0.041 122.695 122.820 -0.277 0.000 1.873 8 A HA 0.019 4.339 4.320 -0.001 0.000 0.215 8 A C 2.118 179.621 177.584 -0.134 0.000 1.186 8 A CA 1.357 53.275 52.037 -0.197 0.000 0.616 8 A CB -0.622 18.302 19.000 -0.126 0.000 0.823 8 A HN 0.463 nan 8.150 nan 0.000 0.442 9 L N -0.429 120.729 121.223 -0.109 0.000 2.083 9 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 9 L C 2.465 179.304 176.870 -0.051 0.000 1.083 9 L CA 1.037 55.839 54.840 -0.063 0.000 0.752 9 L CB -0.794 41.244 42.059 -0.037 0.000 0.899 9 L HN 0.231 nan 8.230 nan 0.000 0.433 10 V N -0.601 119.275 119.914 -0.064 0.000 2.283 10 V HA -0.293 3.826 4.120 -0.001 0.000 0.243 10 V C 2.493 178.615 176.094 0.047 0.000 1.039 10 V CA 2.029 64.347 62.300 0.030 0.000 1.016 10 V CB -0.684 31.186 31.823 0.077 0.000 0.650 10 V HN 0.463 nan 8.190 nan 0.000 0.449 11 H N 0.878 119.833 119.070 -0.192 0.000 2.289 11 H HA -0.219 4.337 4.556 -0.001 0.000 0.296 11 H C 2.226 177.462 175.328 -0.153 0.000 1.091 11 H CA 2.489 58.354 56.048 -0.306 0.000 1.274 11 H CB -0.047 29.248 29.762 -0.778 0.000 1.364 11 H HN 0.465 nan 8.280 nan 0.000 0.490 12 E N -0.491 119.601 120.200 -0.180 0.000 2.204 12 E HA -0.022 4.327 4.350 -0.001 0.000 0.194 12 E C 2.208 178.731 176.600 -0.129 0.000 0.989 12 E CA 0.859 57.154 56.400 -0.175 0.000 0.824 12 E CB -0.099 29.548 29.700 -0.089 0.000 0.756 12 E HN 0.607 nan 8.360 nan 0.000 0.477 13 A N 0.207 122.977 122.820 -0.084 0.000 1.968 13 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 13 A C 2.005 179.555 177.584 -0.057 0.000 1.169 13 A CA 0.793 52.798 52.037 -0.053 0.000 0.638 13 A CB -0.277 18.709 19.000 -0.024 0.000 0.812 13 A HN 0.167 nan 8.150 nan 0.000 0.446 14 L N -0.922 120.263 121.223 -0.063 0.000 2.162 14 L HA -0.050 4.289 4.340 -0.001 0.000 0.205 14 L C 2.361 179.176 176.870 -0.092 0.000 1.086 14 L CA 0.472 55.282 54.840 -0.050 0.000 0.778 14 L CB -0.317 41.760 42.059 0.029 0.000 0.928 14 L HN 0.194 nan 8.230 nan 0.000 0.446 15 V N 0.251 120.056 119.914 -0.182 0.000 2.427 15 V HA -0.211 3.909 4.120 -0.001 0.000 0.248 15 V C 2.645 178.675 176.094 -0.107 0.000 1.051 15 V CA 1.662 63.852 62.300 -0.183 0.000 1.048 15 V CB -0.697 30.947 31.823 -0.300 0.000 0.666 15 V HN 0.455 nan 8.190 nan 0.000 0.456 16 A N -0.482 122.281 122.820 -0.095 0.000 2.121 16 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 16 A C 2.250 179.805 177.584 -0.047 0.000 1.154 16 A CA 1.371 53.371 52.037 -0.063 0.000 0.679 16 A CB -0.325 18.642 19.000 -0.055 0.000 0.795 16 A HN 0.453 nan 8.150 nan 0.000 0.458 17 R N -1.930 118.541 120.500 -0.048 0.000 2.365 17 R HA 0.280 4.619 4.340 -0.001 0.000 0.223 17 R C 1.027 177.308 176.300 -0.032 0.000 0.899 17 R CA 0.821 56.900 56.100 -0.036 0.000 1.059 17 R CB 0.327 30.606 30.300 -0.036 0.000 1.086 17 R HN 0.625 nan 8.270 nan 0.000 0.522 18 G N 0.766 109.544 108.800 -0.037 0.000 2.198 18 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.257 18 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.257 18 G C 0.373 175.262 174.900 -0.018 0.000 1.042 18 G CA 0.385 45.469 45.100 -0.027 0.000 0.791 18 G HN 0.321 nan 8.290 nan 0.000 0.502 19 L N -0.817 120.394 121.223 -0.019 0.000 2.590 19 L HA 0.256 4.596 4.340 -0.001 0.000 0.227 19 L C 1.111 178.000 176.870 0.033 0.000 1.099 19 L CA -0.172 54.665 54.840 -0.005 0.000 0.872 19 L CB 0.070 42.114 42.059 -0.024 0.000 1.088 19 L HN 0.116 nan 8.230 nan 0.000 0.479 20 E N 1.631 121.856 120.200 0.042 0.000 2.351 20 E HA 0.039 4.389 4.350 -0.001 0.000 0.266 20 E C -0.095 176.562 176.600 0.095 0.000 1.031 20 E CA 0.109 56.579 56.400 0.116 0.000 0.911 20 E CB 0.749 30.506 29.700 0.096 0.000 0.986 20 E HN 0.012 nan 8.360 nan 0.000 0.446 21 T N 6.520 121.143 114.554 0.115 0.000 2.656 21 T HA -0.035 4.315 4.350 -0.001 0.000 0.258 21 T C -2.168 172.559 174.700 0.046 0.000 1.020 21 T CA -0.556 61.581 62.100 0.062 0.000 1.191 21 T CB -0.296 68.595 68.868 0.038 0.000 1.004 21 T HN 0.173 nan 8.240 nan 0.000 0.498 22 P HA 0.048 nan 4.420 nan 0.000 0.238 22 P C -0.723 176.587 177.300 0.015 0.000 1.090 22 P CA 0.185 63.296 63.100 0.018 0.000 0.944 22 P CB 0.030 31.736 31.700 0.011 0.000 0.881 23 L N 3.366 124.605 121.223 0.028 0.000 2.354 23 L HA 0.499 4.839 4.340 -0.001 0.000 0.269 23 L C 0.412 177.295 176.870 0.021 0.000 1.005 23 L CA -0.694 54.162 54.840 0.026 0.000 0.819 23 L CB 1.912 44.001 42.059 0.050 0.000 1.311 23 L HN 0.127 nan 8.230 nan 0.000 0.423 24 R N 2.191 122.697 120.500 0.010 0.000 2.536 24 R HA 0.540 4.880 4.340 -0.001 0.000 0.279 24 R C -2.245 174.054 176.300 -0.001 0.000 1.001 24 R CA -1.671 54.431 56.100 0.002 0.000 1.027 24 R CB 1.128 31.425 30.300 -0.006 0.000 1.096 24 R HN 0.413 nan 8.270 nan 0.000 0.502 25 P HA 0.094 nan 4.420 nan 0.000 0.267 25 P C -2.083 175.193 177.300 -0.040 0.000 1.205 25 P CA -0.808 62.285 63.100 -0.012 0.000 0.765 25 P CB 0.499 32.193 31.700 -0.010 0.000 0.828 26 P HA -0.151 nan 4.420 nan 0.000 0.221 26 P C 0.760 177.957 177.300 -0.172 0.000 1.145 26 P CA 0.642 63.690 63.100 -0.088 0.000 0.795 26 P CB 0.040 31.713 31.700 -0.046 0.000 0.775 27 V N -2.736 117.112 119.914 -0.112 0.000 0.657 27 V HA -0.354 3.765 4.120 -0.001 0.000 0.092 27 V C 0.916 176.983 176.094 -0.045 0.000 1.242 27 V CA 2.435 64.678 62.300 -0.094 0.000 3.205 27 V CB -2.281 29.470 31.823 -0.119 0.000 0.430 27 V HN 0.495 nan 8.190 nan 0.000 0.421 28 H N 0.885 119.967 119.070 0.020 0.000 2.651 28 H HA 0.805 5.360 4.556 -0.001 0.000 0.353 28 H C -0.550 174.791 175.328 0.022 0.000 1.178 28 H CA -0.954 55.106 56.048 0.019 0.000 1.224 28 H CB 0.972 30.745 29.762 0.019 0.000 1.702 28 H HN 0.552 nan 8.280 nan 0.000 0.550 29 E N 1.773 122.106 120.200 0.221 0.000 2.035 29 E HA 0.146 4.495 4.350 -0.001 0.000 0.271 29 E C -0.741 175.962 176.600 0.173 0.000 0.953 29 E CA -0.496 55.996 56.400 0.153 0.000 0.777 29 E CB 1.150 30.900 29.700 0.084 0.000 1.104 29 E HN 0.523 nan 8.360 nan 0.000 0.408 30 M N 2.871 122.596 119.600 0.209 0.000 2.180 30 M HA 0.086 4.565 4.480 -0.001 0.000 0.358 30 M C -0.178 176.177 176.300 0.091 0.000 1.233 30 M CA -0.456 54.935 55.300 0.152 0.000 1.114 30 M CB 0.668 33.390 32.600 0.203 0.000 1.594 30 M HN 0.275 nan 8.290 nan 0.000 0.467 31 D N 3.278 123.714 120.400 0.061 0.000 2.586 31 D HA -0.106 4.534 4.640 -0.001 0.000 0.234 31 D C 0.702 177.032 176.300 0.051 0.000 1.132 31 D CA 0.773 54.801 54.000 0.047 0.000 0.860 31 D CB 0.598 41.417 40.800 0.032 0.000 1.159 31 D HN 0.733 nan 8.370 nan 0.000 0.490 32 N N 2.510 121.238 118.700 0.047 0.000 2.149 32 N HA -0.178 4.562 4.740 -0.001 0.000 0.188 32 N C 0.937 176.471 175.510 0.041 0.000 1.019 32 N CA 1.304 54.382 53.050 0.046 0.000 0.857 32 N CB 0.155 38.665 38.487 0.040 0.000 0.997 32 N HN 0.535 nan 8.380 nan 0.000 0.426 33 E N -1.739 118.482 120.200 0.035 0.000 2.285 33 E HA 0.007 4.356 4.350 -0.001 0.000 0.194 33 E C 1.473 178.093 176.600 0.034 0.000 0.997 33 E CA 0.924 57.344 56.400 0.034 0.000 0.845 33 E CB 0.129 29.847 29.700 0.031 0.000 0.782 33 E HN 0.284 nan 8.360 nan 0.000 0.491 34 T N 0.329 114.903 114.554 0.034 0.000 2.937 34 T HA 0.013 4.362 4.350 -0.001 0.000 0.260 34 T C 1.704 176.426 174.700 0.037 0.000 1.051 34 T CA 0.490 62.607 62.100 0.029 0.000 1.141 34 T CB 0.017 68.901 68.868 0.028 0.000 0.879 34 T HN 0.054 nan 8.240 nan 0.000 0.459 35 R N 1.068 121.600 120.500 0.053 0.000 2.115 35 R HA 0.030 4.369 4.340 -0.001 0.000 0.230 35 R C 2.401 178.740 176.300 0.065 0.000 1.111 35 R CA 0.971 57.114 56.100 0.072 0.000 0.976 35 R CB -0.035 30.318 30.300 0.089 0.000 0.870 35 R HN 0.367 nan 8.270 nan 0.000 0.445 36 K N 0.121 120.548 120.400 0.045 0.000 2.031 36 K HA -0.068 4.252 4.320 -0.001 0.000 0.205 36 K C 2.254 178.866 176.600 0.020 0.000 1.049 36 K CA 1.684 57.985 56.287 0.024 0.000 0.939 36 K CB -0.074 32.428 32.500 0.004 0.000 0.717 36 K HN 0.157 nan 8.250 nan 0.000 0.438 37 S N 1.417 117.131 115.700 0.024 0.000 2.402 37 S HA -0.089 4.380 4.470 -0.001 0.000 0.229 37 S C 2.072 176.648 174.600 -0.039 0.000 1.021 37 S CA 0.772 58.977 58.200 0.009 0.000 0.974 37 S CB -0.465 62.741 63.200 0.009 0.000 0.800 37 S HN 0.151 nan 8.310 nan 0.000 0.484 38 L N 0.525 121.722 121.223 -0.042 0.000 2.044 38 L HA 0.098 4.438 4.340 -0.001 0.000 0.205 38 L C 2.581 179.351 176.870 -0.167 0.000 1.075 38 L CA 1.197 55.962 54.840 -0.125 0.000 0.747 38 L CB -0.396 41.648 42.059 -0.025 0.000 0.903 38 L HN 0.295 nan 8.230 nan 0.000 0.435 39 I N -0.460 120.122 120.570 0.020 0.000 2.252 39 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 39 I C 2.726 178.864 176.117 0.035 0.000 1.102 39 I CA 1.052 62.418 61.300 0.110 0.000 1.385 39 I CB -0.407 37.674 38.000 0.134 0.000 1.064 39 I HN 0.195 nan 8.210 nan 0.000 0.414 40 A N 0.865 123.678 122.820 -0.011 0.000 1.933 40 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 40 A C 2.423 179.992 177.584 -0.024 0.000 1.175 40 A CA 1.914 53.943 52.037 -0.013 0.000 0.628 40 A CB -1.377 17.634 19.000 0.020 0.000 0.814 40 A HN 0.462 nan 8.150 nan 0.000 0.444 41 G N -1.765 106.986 108.800 -0.082 0.000 2.422 41 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.218 41 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.218 41 G C 1.463 176.316 174.900 -0.078 0.000 1.140 41 G CA 1.008 46.040 45.100 -0.113 0.000 0.775 41 G HN 0.639 nan 8.290 nan 0.000 0.545 42 H N -0.412 118.668 119.070 0.016 0.000 2.436 42 H HA 0.148 4.703 4.556 -0.001 0.000 0.294 42 H C 2.521 177.854 175.328 0.008 0.000 1.048 42 H CA 0.706 56.764 56.048 0.016 0.000 1.353 42 H CB 0.031 29.810 29.762 0.029 0.000 1.414 42 H HN 0.196 nan 8.280 nan 0.000 0.536 43 M N 0.181 119.847 119.600 0.110 0.000 2.349 43 M HA -0.052 4.428 4.480 -0.001 0.000 0.266 43 M C 1.921 178.238 176.300 0.028 0.000 1.076 43 M CA 0.879 56.206 55.300 0.046 0.000 1.126 43 M CB -0.807 31.788 32.600 -0.007 0.000 1.392 43 M HN 0.129 nan 8.290 nan 0.000 0.440 44 T N -0.076 114.492 114.554 0.024 0.000 2.867 44 T HA -0.089 4.261 4.350 -0.001 0.000 0.268 44 T C 1.738 176.451 174.700 0.021 0.000 1.057 44 T CA 0.935 63.043 62.100 0.013 0.000 1.136 44 T CB -0.014 68.855 68.868 0.003 0.000 0.874 44 T HN 0.306 nan 8.240 nan 0.000 0.466 45 E N 0.857 121.080 120.200 0.039 0.000 2.072 45 E HA 0.066 4.416 4.350 -0.001 0.000 0.190 45 E C 2.271 178.891 176.600 0.034 0.000 0.982 45 E CA 0.570 56.995 56.400 0.043 0.000 0.803 45 E CB -0.235 29.509 29.700 0.073 0.000 0.755 45 E HN 0.507 nan 8.360 nan 0.000 0.453 46 I N 0.739 121.331 120.570 0.037 0.000 2.226 46 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 46 I C 2.547 178.673 176.117 0.015 0.000 1.100 46 I CA 1.042 62.356 61.300 0.024 0.000 1.374 46 I CB -0.193 37.822 38.000 0.025 0.000 1.057 46 I HN 0.076 nan 8.210 nan 0.000 0.413 47 M N -0.516 119.092 119.600 0.014 0.000 2.229 47 M HA -0.225 4.254 4.480 -0.001 0.000 0.264 47 M C 2.274 178.579 176.300 0.007 0.000 1.063 47 M CA 1.667 56.972 55.300 0.008 0.000 1.114 47 M CB -0.298 32.304 32.600 0.004 0.000 1.387 47 M HN 0.239 nan 8.290 nan 0.000 0.420 48 Q N 0.314 120.120 119.800 0.010 0.000 2.123 48 Q HA -0.056 4.284 4.340 -0.001 0.000 0.199 48 Q C 1.779 177.784 176.000 0.008 0.000 0.966 48 Q CA 1.029 56.837 55.803 0.008 0.000 0.845 48 Q CB -0.025 28.719 28.738 0.010 0.000 0.907 48 Q HN 0.511 nan 8.270 nan 0.000 0.439 49 L N 0.145 121.374 121.223 0.010 0.000 2.622 49 L HA -0.046 4.293 4.340 -0.001 0.000 0.233 49 L C 1.278 178.152 176.870 0.006 0.000 1.156 49 L CA 0.413 55.257 54.840 0.008 0.000 0.866 49 L CB 0.142 42.206 42.059 0.009 0.000 0.980 49 L HN 0.196 nan 8.230 nan 0.000 0.448 50 L N -0.606 120.621 121.223 0.006 0.000 2.857 50 L HA 0.226 4.566 4.340 -0.001 0.000 0.249 50 L C 0.418 177.291 176.870 0.005 0.000 1.172 50 L CA -0.121 54.722 54.840 0.006 0.000 0.980 50 L CB 0.096 42.158 42.059 0.006 0.000 1.299 50 L HN 0.279 nan 8.230 nan 0.000 0.535 51 N N 0.646 119.349 118.700 0.004 0.000 2.782 51 N HA -0.161 4.579 4.740 -0.001 0.000 0.251 51 N C -0.209 175.303 175.510 0.003 0.000 1.101 51 N CA 0.716 53.768 53.050 0.003 0.000 0.764 51 N CB -1.112 37.377 38.487 0.003 0.000 1.122 51 N HN 0.276 nan 8.380 nan 0.000 0.561 52 L N 0.863 122.087 121.223 0.002 0.000 2.305 52 L HA 0.213 4.552 4.340 -0.001 0.000 0.281 52 L C 0.854 177.724 176.870 -0.000 0.000 1.085 52 L CA -0.376 54.465 54.840 0.001 0.000 0.813 52 L CB 0.730 42.789 42.059 0.001 0.000 1.157 52 L HN -0.077 nan 8.230 nan 0.000 0.436 53 D N 3.506 123.905 120.400 -0.001 0.000 2.359 53 D HA 0.094 4.734 4.640 -0.001 0.000 0.250 53 D C 0.762 177.059 176.300 -0.004 0.000 1.264 53 D CA 0.196 54.194 54.000 -0.002 0.000 0.911 53 D CB 0.975 41.773 40.800 -0.003 0.000 1.056 53 D HN 0.407 nan 8.370 nan 0.000 0.499 54 L N 2.791 124.012 121.223 -0.004 0.000 2.552 54 L HA 0.030 4.369 4.340 -0.001 0.000 0.227 54 L C 2.163 179.028 176.870 -0.008 0.000 1.146 54 L CA 0.262 55.099 54.840 -0.006 0.000 0.858 54 L CB 0.073 42.129 42.059 -0.005 0.000 0.969 54 L HN 0.388 nan 8.230 nan 0.000 0.451 55 A N -1.073 121.743 122.820 -0.007 0.000 2.169 55 A HA -0.090 4.230 4.320 -0.001 0.000 0.212 55 A C 0.711 178.290 177.584 -0.009 0.000 1.153 55 A CA 0.085 52.117 52.037 -0.009 0.000 0.756 55 A CB -0.407 18.589 19.000 -0.007 0.000 0.813 55 A HN 0.345 nan 8.150 nan 0.000 0.471 56 D N 0.590 120.985 120.400 -0.008 0.000 2.351 56 D HA 0.115 4.754 4.640 -0.001 0.000 0.251 56 D C 0.807 177.102 176.300 -0.010 0.000 1.137 56 D CA 0.069 54.064 54.000 -0.008 0.000 0.879 56 D CB 0.731 41.527 40.800 -0.006 0.000 1.181 56 D HN 0.329 nan 8.370 nan 0.000 0.448 57 D N 1.803 122.196 120.400 -0.010 0.000 2.354 57 D HA -0.179 4.461 4.640 -0.001 0.000 0.216 57 D C 1.095 177.388 176.300 -0.011 0.000 0.970 57 D CA 0.515 54.508 54.000 -0.012 0.000 0.905 57 D CB 0.109 40.902 40.800 -0.012 0.000 0.903 57 D HN 0.235 nan 8.370 nan 0.000 0.508 58 S N -0.513 115.181 115.700 -0.009 0.000 2.510 58 S HA 0.147 4.616 4.470 -0.001 0.000 0.230 58 S C 1.870 176.465 174.600 -0.008 0.000 1.066 58 S CA -0.395 57.800 58.200 -0.008 0.000 0.941 58 S CB -0.050 63.145 63.200 -0.008 0.000 0.829 58 S HN 0.144 nan 8.310 nan 0.000 0.530 59 L N 1.712 122.931 121.223 -0.008 0.000 2.478 59 L HA 0.133 4.472 4.340 -0.001 0.000 0.223 59 L C 2.391 179.257 176.870 -0.006 0.000 1.140 59 L CA 0.456 55.292 54.840 -0.007 0.000 0.842 59 L CB -0.333 41.722 42.059 -0.006 0.000 0.953 59 L HN 0.463 nan 8.230 nan 0.000 0.452 60 M N -0.254 119.341 119.600 -0.008 0.000 2.099 60 M HA -0.165 4.315 4.480 -0.001 0.000 0.262 60 M C 1.730 178.026 176.300 -0.006 0.000 1.067 60 M CA 1.707 57.000 55.300 -0.011 0.000 1.124 60 M CB 0.111 32.700 32.600 -0.017 0.000 1.353 60 M HN 0.102 nan 8.290 nan 0.000 0.410 61 E N -0.264 119.936 120.200 -0.000 0.000 2.489 61 E HA -0.003 4.347 4.350 -0.001 0.000 0.193 61 E C 1.688 178.316 176.600 0.047 0.000 1.057 61 E CA 0.620 57.035 56.400 0.025 0.000 0.866 61 E CB -0.042 29.670 29.700 0.021 0.000 0.916 61 E HN 0.542 nan 8.360 nan 0.000 0.500 62 T N 1.044 115.606 114.554 0.013 0.000 2.746 62 T HA -0.086 4.263 4.350 -0.001 0.000 0.267 62 T C -0.900 173.787 174.700 -0.022 0.000 1.039 62 T CA 0.954 63.048 62.100 -0.009 0.000 1.142 62 T CB -0.902 67.956 68.868 -0.018 0.000 0.866 62 T HN 0.169 nan 8.240 nan 0.000 0.444 63 P HA -0.063 nan 4.420 nan 0.000 0.219 63 P C 1.141 178.433 177.300 -0.013 0.000 1.150 63 P CA 1.011 64.100 63.100 -0.019 0.000 0.814 63 P CB -0.024 31.678 31.700 0.002 0.000 0.787 64 H N -0.048 118.983 119.070 -0.065 0.000 2.389 64 H HA 0.010 4.566 4.556 -0.001 0.000 0.299 64 H C 1.968 177.251 175.328 -0.074 0.000 1.081 64 H CA 1.600 57.612 56.048 -0.060 0.000 1.345 64 H CB -0.089 29.646 29.762 -0.045 0.000 1.393 64 H HN -0.096 nan 8.280 nan 0.000 0.520 65 R N -0.341 120.089 120.500 -0.117 0.000 2.073 65 R HA -0.010 4.329 4.340 -0.001 0.000 0.229 65 R C 2.347 178.516 176.300 -0.219 0.000 1.120 65 R CA 1.526 57.524 56.100 -0.170 0.000 0.967 65 R CB -0.074 30.179 30.300 -0.078 0.000 0.862 65 R HN 0.387 nan 8.270 nan 0.000 0.436 66 I N 0.439 120.866 120.570 -0.238 0.000 2.546 66 I HA -0.163 4.007 4.170 -0.001 0.000 0.255 66 I C 2.439 178.251 176.117 -0.509 0.000 1.163 66 I CA 0.765 61.819 61.300 -0.409 0.000 1.457 66 I CB -0.241 37.517 38.000 -0.403 0.000 1.092 66 I HN 0.160 nan 8.210 nan 0.000 0.434 67 A N 0.769 123.406 122.820 -0.304 0.000 1.874 67 A HA -0.176 4.143 4.320 -0.001 0.000 0.214 67 A C 2.416 179.906 177.584 -0.156 0.000 1.189 67 A CA 1.213 53.134 52.037 -0.193 0.000 0.615 67 A CB -0.387 18.538 19.000 -0.125 0.000 0.830 67 A HN 0.237 nan 8.150 nan 0.000 0.443 68 K N -0.780 119.478 120.400 -0.236 0.000 2.147 68 K HA -0.101 4.219 4.320 -0.001 0.000 0.205 68 K C 2.009 178.527 176.600 -0.137 0.000 1.049 68 K CA 1.584 57.747 56.287 -0.207 0.000 0.936 68 K CB -0.223 32.095 32.500 -0.303 0.000 0.722 68 K HN 0.541 nan 8.250 nan 0.000 0.446 69 M N -0.378 119.129 119.600 -0.156 0.000 2.123 69 M HA -0.160 4.320 4.480 -0.001 0.000 0.263 69 M C 1.625 177.879 176.300 -0.077 0.000 1.069 69 M CA 1.387 56.611 55.300 -0.126 0.000 1.133 69 M CB -0.050 32.464 32.600 -0.143 0.000 1.356 69 M HN 0.067 nan 8.290 nan 0.000 0.415 70 Y N -0.507 119.636 120.300 -0.261 0.000 2.293 70 Y HA -0.105 4.445 4.550 -0.000 0.000 0.291 70 Y C 2.322 178.194 175.900 -0.046 0.000 1.137 70 Y CA 0.896 58.836 58.100 -0.266 0.000 1.202 70 Y CB -1.080 37.389 38.460 0.015 0.000 0.990 70 Y HN 0.084 nan 8.280 nan 0.000 0.537 71 V N -0.534 119.460 119.914 0.134 0.000 2.436 71 V HA -0.102 4.017 4.120 -0.001 0.000 0.240 71 V C 1.566 177.687 176.094 0.044 0.000 1.040 71 V CA 1.753 64.115 62.300 0.104 0.000 1.052 71 V CB -0.219 31.652 31.823 0.079 0.000 0.707 71 V HN 0.195 nan 8.190 nan 0.000 0.469 72 D N -0.739 119.659 120.400 -0.002 0.000 2.355 72 D HA 0.045 4.684 4.640 -0.001 0.000 0.206 72 D C 1.686 177.961 176.300 -0.041 0.000 1.010 72 D CA 0.505 54.494 54.000 -0.018 0.000 0.875 72 D CB 0.836 41.619 40.800 -0.028 0.000 0.966 72 D HN 0.533 nan 8.370 nan 0.000 0.512 73 E N 0.586 120.741 120.200 -0.074 0.000 2.225 73 E HA 0.122 4.472 4.350 -0.001 0.000 0.202 73 E C 2.154 178.672 176.600 -0.137 0.000 0.987 73 E CA -0.165 56.176 56.400 -0.100 0.000 1.010 73 E CB 0.139 29.774 29.700 -0.108 0.000 1.464 73 E HN 0.086 nan 8.360 nan 0.000 0.508 74 I N -0.892 119.533 120.570 -0.242 0.000 2.756 74 I HA -0.047 4.123 4.170 -0.001 0.000 0.262 74 I C 0.621 176.607 176.117 -0.220 0.000 1.225 74 I CA 1.092 62.204 61.300 -0.314 0.000 1.472 74 I CB 0.052 37.782 38.000 -0.450 0.000 1.094 74 I HN -0.020 nan 8.210 nan 0.000 0.454 75 F N 1.406 121.270 119.950 -0.143 0.000 2.735 75 F HA 0.283 4.810 4.527 -0.000 0.000 0.304 75 F C 2.234 177.928 175.800 -0.176 0.000 1.119 75 F CA -0.761 57.125 58.000 -0.190 0.000 1.280 75 F CB -0.676 38.206 39.000 -0.196 0.000 0.994 75 F HN 0.139 nan 8.300 nan 0.000 0.520 76 S N -0.886 114.804 115.700 -0.016 0.000 2.469 76 S HA -0.079 4.391 4.470 -0.001 0.000 0.238 76 S C 2.169 176.655 174.600 -0.190 0.000 0.998 76 S CA 1.090 59.252 58.200 -0.062 0.000 0.957 76 S CB -0.666 62.504 63.200 -0.050 0.000 0.764 76 S HN 0.361 nan 8.310 nan 0.000 0.514 77 G N 0.899 109.469 108.800 -0.384 0.000 2.848 77 G HA2 0.221 4.181 3.960 -0.001 0.000 0.208 77 G HA3 0.221 4.181 3.960 -0.001 0.000 0.208 77 G C 1.115 175.478 174.900 -0.895 0.000 1.152 77 G CA 0.056 44.556 45.100 -1.000 0.000 0.789 77 G HN 0.549 nan 8.290 nan 0.000 0.531 78 L N -0.273 120.734 121.223 -0.361 0.000 2.558 78 L HA 0.209 4.549 4.340 -0.001 0.000 0.225 78 L C 0.298 177.160 176.870 -0.013 0.000 1.128 78 L CA 0.039 54.782 54.840 -0.162 0.000 0.868 78 L CB 0.312 42.315 42.059 -0.094 0.000 1.006 78 L HN 0.011 nan 8.230 nan 0.000 0.454 79 D N -1.456 118.935 120.400 -0.016 0.000 2.427 79 D HA 0.093 4.733 4.640 -0.001 0.000 0.226 79 D C 0.358 176.795 176.300 0.230 0.000 1.076 79 D CA -0.481 53.584 54.000 0.109 0.000 0.849 79 D CB 0.764 41.608 40.800 0.073 0.000 1.052 79 D HN -0.034 nan 8.370 nan 0.000 0.515 80 Y N 2.259 122.670 120.300 0.186 0.000 2.680 80 Y HA 0.066 4.616 4.550 -0.001 0.000 0.303 80 Y C 2.053 178.011 175.900 0.097 0.000 1.166 80 Y CA 0.611 58.821 58.100 0.184 0.000 1.344 80 Y CB 0.100 38.527 38.460 -0.054 0.000 1.002 80 Y HN 0.592 nan 8.280 nan 0.000 0.537 81 A N -0.404 122.540 122.820 0.206 0.000 2.072 81 A HA -0.073 4.247 4.320 -0.001 0.000 0.216 81 A C 1.798 179.457 177.584 0.124 0.000 1.156 81 A CA 0.905 53.020 52.037 0.129 0.000 0.701 81 A CB -0.166 18.888 19.000 0.090 0.000 0.816 81 A HN 0.326 nan 8.150 nan 0.000 0.458 82 N N -0.958 117.847 118.700 0.174 0.000 2.398 82 N HA 0.074 4.814 4.740 -0.001 0.000 0.188 82 N C -0.288 175.296 175.510 0.122 0.000 1.122 82 N CA -0.089 53.054 53.050 0.154 0.000 0.866 82 N CB -0.121 38.467 38.487 0.168 0.000 0.970 82 N HN 0.461 nan 8.380 nan 0.000 0.462 83 F N 4.468 124.300 119.950 -0.197 0.000 2.578 83 F HA 0.099 4.625 4.527 -0.001 0.000 0.376 83 F C -1.509 174.110 175.800 -0.301 0.000 1.085 83 F CA -1.819 55.803 58.000 -0.630 0.000 1.260 83 F CB 0.385 38.973 39.000 -0.686 0.000 1.095 83 F HN -0.003 nan 8.300 nan 0.000 0.573 84 P HA -0.043 nan 4.420 nan 0.000 0.266 84 P C -1.341 175.844 177.300 -0.193 0.000 1.195 84 P CA -0.060 62.812 63.100 -0.381 0.000 0.768 84 P CB 0.399 31.822 31.700 -0.461 0.000 0.838 85 K N 3.439 123.793 120.400 -0.076 0.000 2.167 85 K HA 0.233 4.552 4.320 -0.001 0.000 0.275 85 K C 0.381 176.972 176.600 -0.015 0.000 1.103 85 K CA -0.189 56.094 56.287 -0.006 0.000 0.963 85 K CB -0.532 31.967 32.500 -0.002 0.000 1.243 85 K HN 0.441 nan 8.250 nan 0.000 0.407 86 I N 2.921 123.499 120.570 0.013 0.000 2.533 86 I HA -0.041 4.128 4.170 -0.001 0.000 0.284 86 I C 0.720 176.848 176.117 0.018 0.000 1.109 86 I CA 0.286 61.592 61.300 0.010 0.000 1.412 86 I CB 0.598 38.628 38.000 0.049 0.000 1.396 86 I HN 0.515 nan 8.210 nan 0.000 0.543 87 T N 5.639 120.197 114.554 0.007 0.000 2.809 87 T HA 0.661 5.011 4.350 -0.001 0.000 0.284 87 T C -0.619 174.090 174.700 0.016 0.000 0.992 87 T CA -0.834 61.273 62.100 0.012 0.000 0.957 87 T CB 0.880 69.754 68.868 0.010 0.000 0.942 87 T HN 0.301 nan 8.240 nan 0.000 0.439 88 L N 3.994 125.229 121.223 0.020 0.000 2.322 88 L HA 0.596 4.936 4.340 -0.001 0.000 0.281 88 L C -0.144 176.744 176.870 0.030 0.000 1.014 88 L CA -1.187 53.669 54.840 0.026 0.000 0.815 88 L CB 1.691 43.764 42.059 0.024 0.000 1.247 88 L HN 0.579 nan 8.230 nan 0.000 0.421 89 I N 2.213 122.807 120.570 0.039 0.000 2.385 89 I HA 0.183 4.352 4.170 -0.001 0.000 0.294 89 I C 0.546 176.687 176.117 0.041 0.000 0.988 89 I CA -0.419 60.903 61.300 0.037 0.000 1.265 89 I CB 1.729 39.752 38.000 0.038 0.000 1.388 89 I HN 0.668 nan 8.210 nan 0.000 0.480 90 E N 4.751 124.971 120.200 0.033 0.000 2.384 90 E HA -0.063 4.286 4.350 -0.001 0.000 0.266 90 E C -0.063 176.558 176.600 0.035 0.000 1.012 90 E CA -0.329 56.090 56.400 0.032 0.000 0.901 90 E CB 0.571 30.286 29.700 0.024 0.000 0.967 90 E HN 0.362 nan 8.360 nan 0.000 0.435 91 N N 3.697 122.420 118.700 0.038 0.000 2.819 91 N HA -0.016 4.723 4.740 -0.001 0.000 0.284 91 N C -0.040 175.485 175.510 0.026 0.000 1.196 91 N CA 0.318 53.390 53.050 0.037 0.000 1.114 91 N CB 0.189 38.702 38.487 0.043 0.000 1.437 91 N HN 0.378 nan 8.380 nan 0.000 0.518 92 K N 1.237 121.651 120.400 0.023 0.000 2.305 92 K HA 0.036 4.355 4.320 -0.001 0.000 0.199 92 K C 0.960 177.569 176.600 0.014 0.000 1.047 92 K CA 0.907 57.204 56.287 0.017 0.000 0.976 92 K CB 0.216 32.726 32.500 0.016 0.000 0.765 92 K HN 0.404 nan 8.250 nan 0.000 0.474 93 M N 0.584 120.194 119.600 0.016 0.000 2.561 93 M HA 0.084 4.563 4.480 -0.001 0.000 0.238 93 M C -0.236 176.070 176.300 0.010 0.000 1.131 93 M CA 0.576 55.883 55.300 0.012 0.000 1.046 93 M CB -0.081 32.526 32.600 0.012 0.000 1.532 93 M HN -0.153 nan 8.290 nan 0.000 0.497 94 K N -0.673 119.735 120.400 0.013 0.000 3.016 94 K HA -0.124 4.195 4.320 -0.001 0.000 0.262 94 K C -0.782 175.822 176.600 0.008 0.000 1.043 94 K CA 0.358 56.651 56.287 0.011 0.000 0.761 94 K CB -2.798 29.706 32.500 0.008 0.000 1.230 94 K HN 0.249 nan 8.250 nan 0.000 0.485 95 V N 2.384 122.303 119.914 0.008 0.000 2.484 95 V HA -0.094 4.026 4.120 -0.001 0.000 0.276 95 V C 1.269 177.360 176.094 -0.005 0.000 0.976 95 V CA 1.039 63.338 62.300 -0.001 0.000 1.141 95 V CB -0.156 31.664 31.823 -0.004 0.000 0.975 95 V HN 0.403 nan 8.190 nan 0.000 0.466 96 D N 2.976 123.369 120.400 -0.011 0.000 2.722 96 D HA 0.139 4.779 4.640 -0.001 0.000 0.239 96 D C 0.237 176.519 176.300 -0.030 0.000 1.249 96 D CA -0.292 53.698 54.000 -0.016 0.000 0.830 96 D CB 0.561 41.352 40.800 -0.015 0.000 1.025 96 D HN 0.482 nan 8.370 nan 0.000 0.486 97 E N 0.506 120.684 120.200 -0.036 0.000 2.320 97 E HA 0.387 4.736 4.350 -0.001 0.000 0.264 97 E C 0.244 176.803 176.600 -0.069 0.000 0.923 97 E CA -0.885 55.489 56.400 -0.043 0.000 0.796 97 E CB 2.237 31.919 29.700 -0.030 0.000 1.262 97 E HN 0.319 nan 8.360 nan 0.000 0.428 98 M N -0.660 118.909 119.600 -0.051 0.000 2.314 98 M HA 0.571 5.051 4.480 -0.001 0.000 0.342 98 M C -0.705 175.535 176.300 -0.101 0.000 1.171 98 M CA -0.754 54.507 55.300 -0.065 0.000 1.098 98 M CB 1.051 33.687 32.600 0.059 0.000 1.559 98 M HN -0.015 nan 8.290 nan 0.000 0.459 99 V N 2.037 121.814 119.914 -0.228 0.000 2.448 99 V HA 0.556 4.675 4.120 -0.001 0.000 0.295 99 V C -0.420 175.642 176.094 -0.053 0.000 1.025 99 V CA -0.437 61.739 62.300 -0.208 0.000 0.859 99 V CB 1.746 33.302 31.823 -0.445 0.000 0.988 99 V HN 1.023 nan 8.190 nan 0.000 0.431 100 T N 3.887 118.470 114.554 0.047 0.000 2.840 100 T HA 0.510 4.860 4.350 -0.001 0.000 0.287 100 T C -0.529 174.238 174.700 0.113 0.000 0.991 100 T CA -0.425 61.748 62.100 0.121 0.000 0.964 100 T CB 1.653 70.615 68.868 0.158 0.000 0.954 100 T HN 0.329 nan 8.240 nan 0.000 0.438 101 V N 5.670 125.663 119.914 0.131 0.000 2.313 101 V HA 0.457 4.576 4.120 -0.001 0.000 0.278 101 V C 0.632 176.788 176.094 0.104 0.000 1.017 101 V CA -0.948 61.415 62.300 0.104 0.000 0.823 101 V CB 0.462 32.347 31.823 0.103 0.000 1.010 101 V HN 0.774 nan 8.190 nan 0.000 0.443 102 R N 2.558 123.112 120.500 0.091 0.000 2.607 102 R HA 0.424 4.763 4.340 -0.001 0.000 0.261 102 R C -0.495 175.840 176.300 0.059 0.000 1.051 102 R CA -0.551 55.605 56.100 0.093 0.000 1.110 102 R CB 0.591 30.975 30.300 0.140 0.000 1.158 102 R HN 0.581 nan 8.270 nan 0.000 0.543 103 D N 0.421 120.849 120.400 0.047 0.000 2.686 103 D HA -0.167 4.473 4.640 -0.001 0.000 0.235 103 D C -0.305 176.002 176.300 0.012 0.000 1.160 103 D CA 0.968 54.978 54.000 0.017 0.000 0.645 103 D CB -1.093 39.706 40.800 -0.002 0.000 1.039 103 D HN 0.477 nan 8.370 nan 0.000 0.423 104 I N 0.693 121.277 120.570 0.024 0.000 2.471 104 I HA -0.029 4.141 4.170 -0.001 0.000 0.286 104 I C 1.238 177.362 176.117 0.012 0.000 1.079 104 I CA 0.153 61.466 61.300 0.021 0.000 1.398 104 I CB 0.715 38.735 38.000 0.034 0.000 1.403 104 I HN -0.200 nan 8.210 nan 0.000 0.530 105 T N 8.114 122.671 114.554 0.004 0.000 2.765 105 T HA 0.167 4.517 4.350 -0.001 0.000 0.284 105 T C -0.240 174.462 174.700 0.003 0.000 0.946 105 T CA 0.160 62.259 62.100 -0.001 0.000 1.185 105 T CB -0.157 68.707 68.868 -0.006 0.000 0.887 105 T HN 0.295 nan 8.240 nan 0.000 0.532 106 L N 5.513 126.738 121.223 0.004 0.000 2.319 106 L HA 0.568 4.907 4.340 -0.001 0.000 0.281 106 L C 0.058 176.925 176.870 -0.004 0.000 1.005 106 L CA -0.467 54.377 54.840 0.006 0.000 0.828 106 L CB 1.354 43.420 42.059 0.013 0.000 1.227 106 L HN 0.642 nan 8.230 nan 0.000 0.415 107 T N 0.734 115.282 114.554 -0.011 0.000 2.833 107 T HA 0.621 4.970 4.350 -0.001 0.000 0.297 107 T C -0.347 174.338 174.700 -0.026 0.000 1.015 107 T CA -0.552 61.536 62.100 -0.020 0.000 0.963 107 T CB 1.540 70.391 68.868 -0.028 0.000 0.955 107 T HN 0.491 nan 8.240 nan 0.000 0.449 108 S N 1.769 117.452 115.700 -0.028 0.000 2.851 108 S HA 0.886 5.355 4.470 -0.001 0.000 0.317 108 S C -0.962 173.624 174.600 -0.023 0.000 1.144 108 S CA -0.605 57.579 58.200 -0.027 0.000 0.862 108 S CB 1.753 64.936 63.200 -0.028 0.000 1.259 108 S HN 0.869 nan 8.310 nan 0.000 0.564 109 T N 1.378 115.926 114.554 -0.010 0.000 2.971 109 T HA 0.370 4.720 4.350 -0.001 0.000 0.304 109 T C -0.309 174.398 174.700 0.012 0.000 1.038 109 T CA -0.594 61.508 62.100 0.002 0.000 1.007 109 T CB 0.315 69.193 68.868 0.018 0.000 1.055 109 T HN 0.942 nan 8.240 nan 0.000 0.451 110 C N 2.694 122.047 119.300 0.088 0.000 2.648 110 C HA 0.344 4.803 4.460 -0.001 0.000 0.419 110 C C 1.958 177.051 174.990 0.171 0.000 1.352 110 C CA -0.408 58.720 59.018 0.183 0.000 1.816 110 C CB -0.592 27.354 27.740 0.342 0.000 2.598 110 C HN 1.123 nan 8.230 nan 0.000 0.598 111 E N 2.023 122.317 120.200 0.156 0.000 2.204 111 E HA -0.280 4.070 4.350 -0.001 0.000 0.194 111 E C 1.914 178.690 176.600 0.294 0.000 0.989 111 E CA 1.479 57.983 56.400 0.174 0.000 0.824 111 E CB -0.495 29.259 29.700 0.090 0.000 0.756 111 E HN 0.983 nan 8.360 nan 0.000 0.477 112 H N 1.340 120.509 119.070 0.166 0.000 2.357 112 H HA -0.026 4.530 4.556 -0.001 0.000 0.301 112 H C 1.119 176.532 175.328 0.142 0.000 1.082 112 H CA 1.865 57.988 56.048 0.126 0.000 1.342 112 H CB 0.254 30.071 29.762 0.091 0.000 1.389 112 H HN 0.338 nan 8.280 nan 0.000 0.511 113 S N -1.536 114.034 115.700 -0.216 0.000 2.993 113 S HA 0.161 4.631 4.470 -0.001 0.000 0.257 113 S C -0.230 174.465 174.600 0.158 0.000 0.997 113 S CA -0.281 57.779 58.200 -0.234 0.000 1.191 113 S CB -0.355 62.504 63.200 -0.568 0.000 1.143 113 S HN 0.239 nan 8.310 nan 0.000 0.655 114 F N 0.971 120.908 119.950 -0.021 0.000 3.084 114 F HA -0.176 4.351 4.527 -0.001 0.000 0.286 114 F C 0.071 175.921 175.800 0.084 0.000 0.855 114 F CA -0.033 58.002 58.000 0.059 0.000 1.091 114 F CB -2.278 36.767 39.000 0.076 0.000 1.177 114 F HN 0.287 nan 8.300 nan 0.000 0.542 115 V N -0.467 119.574 119.914 0.211 0.000 2.612 115 V HA 0.381 4.501 4.120 -0.001 0.000 0.301 115 V C 0.940 177.116 176.094 0.137 0.000 1.046 115 V CA -0.965 61.433 62.300 0.164 0.000 0.946 115 V CB 1.843 33.772 31.823 0.177 0.000 1.003 115 V HN 0.176 nan 8.190 nan 0.000 0.459 116 T N 5.365 119.980 114.554 0.101 0.000 2.905 116 T HA 0.234 4.584 4.350 -0.001 0.000 0.299 116 T C -0.109 174.686 174.700 0.157 0.000 1.024 116 T CA 0.725 62.870 62.100 0.075 0.000 1.151 116 T CB -0.215 68.639 68.868 -0.024 0.000 0.987 116 T HN 0.381 nan 8.240 nan 0.000 0.535 117 I N 2.870 123.466 120.570 0.044 0.000 2.389 117 I HA 0.264 4.433 4.170 -0.001 0.000 0.288 117 I C -0.201 175.918 176.117 0.003 0.000 0.999 117 I CA -0.738 60.519 61.300 -0.071 0.000 1.129 117 I CB 1.723 39.560 38.000 -0.272 0.000 1.288 117 I HN 0.519 nan 8.210 nan 0.000 0.444 118 D N 5.317 125.759 120.400 0.070 0.000 2.392 118 D HA 0.600 5.239 4.640 -0.001 0.000 0.228 118 D C -0.118 176.193 176.300 0.019 0.000 1.074 118 D CA 0.014 54.064 54.000 0.083 0.000 0.838 118 D CB 1.246 42.171 40.800 0.209 0.000 1.067 118 D HN 0.660 nan 8.370 nan 0.000 0.511 119 G N 2.104 110.906 108.800 0.002 0.000 2.730 119 G HA2 0.651 4.611 3.960 -0.001 0.000 0.289 119 G HA3 0.651 4.611 3.960 -0.001 0.000 0.289 119 G C -1.191 173.712 174.900 0.004 0.000 1.341 119 G CA -0.774 44.325 45.100 -0.002 0.000 0.932 119 G HN 0.291 nan 8.290 nan 0.000 0.481 120 K N -0.758 119.646 120.400 0.006 0.000 2.482 120 K HA 0.715 5.035 4.320 -0.001 0.000 0.251 120 K C -0.584 176.025 176.600 0.016 0.000 0.936 120 K CA -0.248 56.042 56.287 0.006 0.000 0.791 120 K CB 2.159 34.656 32.500 -0.005 0.000 1.213 120 K HN 0.821 nan 8.250 nan 0.000 0.428 121 A N 1.681 124.517 122.820 0.026 0.000 2.340 121 A HA 0.771 5.090 4.320 -0.001 0.000 0.331 121 A C -0.916 176.703 177.584 0.058 0.000 1.140 121 A CA -0.554 51.509 52.037 0.043 0.000 0.801 121 A CB 1.196 20.225 19.000 0.049 0.000 1.234 121 A HN 0.556 nan 8.150 nan 0.000 0.469 122 T N 1.518 116.124 114.554 0.087 0.000 2.847 122 T HA 0.518 4.868 4.350 -0.001 0.000 0.291 122 T C -0.928 173.904 174.700 0.220 0.000 0.998 122 T CA -0.271 61.908 62.100 0.132 0.000 0.967 122 T CB 1.058 69.969 68.868 0.070 0.000 0.954 122 T HN 0.449 nan 8.240 nan 0.000 0.441 123 V N 2.833 122.851 119.914 0.173 0.000 2.448 123 V HA 0.855 4.975 4.120 -0.001 0.000 0.295 123 V C -0.214 175.954 176.094 0.124 0.000 1.025 123 V CA -0.660 61.704 62.300 0.107 0.000 0.859 123 V CB 1.510 33.374 31.823 0.069 0.000 0.988 123 V HN 1.071 nan 8.190 nan 0.000 0.431 124 A N 5.312 128.102 122.820 -0.050 0.000 2.386 124 A HA 0.999 5.319 4.320 -0.001 0.000 0.311 124 A C -1.335 176.199 177.584 -0.082 0.000 1.068 124 A CA -0.528 51.476 52.037 -0.055 0.000 0.743 124 A CB 1.654 20.587 19.000 -0.111 0.000 1.258 124 A HN 1.274 nan 8.150 nan 0.000 0.429 125 Y N -0.711 119.605 120.300 0.027 0.000 2.638 125 Y HA 0.792 5.342 4.550 -0.001 0.000 0.335 125 Y C -1.543 174.504 175.900 0.245 0.000 1.155 125 Y CA -1.677 56.518 58.100 0.159 0.000 1.046 125 Y CB 1.080 39.576 38.460 0.060 0.000 1.303 125 Y HN 0.468 nan 8.280 nan 0.000 0.460 126 I N 3.411 124.137 120.570 0.259 0.000 2.390 126 I HA 0.393 4.563 4.170 -0.001 0.000 0.283 126 I C -2.599 173.599 176.117 0.135 0.000 1.016 126 I CA -2.198 59.136 61.300 0.056 0.000 1.151 126 I CB 1.775 39.789 38.000 0.024 0.000 1.293 126 I HN 0.381 nan 8.210 nan 0.000 0.458 127 P HA 0.031 nan 4.420 nan 0.000 0.264 127 P C -0.010 177.359 177.300 0.115 0.000 1.193 127 P CA 0.161 63.371 63.100 0.184 0.000 0.763 127 P CB 1.139 32.898 31.700 0.098 0.000 0.810 128 K N 2.445 122.920 120.400 0.124 0.000 2.467 128 K HA 0.057 4.376 4.320 -0.001 0.000 0.231 128 K C 0.411 177.047 176.600 0.061 0.000 1.065 128 K CA 0.334 56.665 56.287 0.074 0.000 1.004 128 K CB 0.072 32.613 32.500 0.068 0.000 1.309 128 K HN 0.226 nan 8.250 nan 0.000 0.462 129 D N 0.512 120.947 120.400 0.058 0.000 2.369 129 D HA 0.076 4.716 4.640 -0.001 0.000 0.211 129 D C -0.418 175.914 176.300 0.053 0.000 1.077 129 D CA 0.198 54.225 54.000 0.046 0.000 0.842 129 D CB 1.012 41.832 40.800 0.034 0.000 0.947 129 D HN 0.235 nan 8.370 nan 0.000 0.509 130 S N -0.839 114.906 115.700 0.075 0.000 2.537 130 S HA 0.583 5.052 4.470 -0.001 0.000 0.270 130 S C -0.886 173.797 174.600 0.138 0.000 1.142 130 S CA -0.818 57.430 58.200 0.080 0.000 0.870 130 S CB 2.412 65.644 63.200 0.053 0.000 1.112 130 S HN -0.194 nan 8.310 nan 0.000 0.466 131 V N 3.022 123.017 119.914 0.135 0.000 2.448 131 V HA 0.505 4.625 4.120 -0.001 0.000 0.295 131 V C -0.003 176.177 176.094 0.142 0.000 1.025 131 V CA -0.744 61.682 62.300 0.211 0.000 0.859 131 V CB 1.401 33.314 31.823 0.151 0.000 0.988 131 V HN 0.966 nan 8.190 nan 0.000 0.431 132 I N 3.153 123.802 120.570 0.131 0.000 2.612 132 I HA 0.610 4.780 4.170 -0.001 0.000 0.295 132 I C 1.079 177.241 176.117 0.074 0.000 1.011 132 I CA -0.019 61.295 61.300 0.024 0.000 1.326 132 I CB 1.221 39.141 38.000 -0.134 0.000 1.427 132 I HN 0.744 nan 8.210 nan 0.000 0.537 133 G N 5.990 114.811 108.800 0.036 0.000 2.398 133 G HA2 0.199 4.159 3.960 -0.001 0.000 0.246 133 G HA3 0.199 4.159 3.960 -0.001 0.000 0.246 133 G C 0.740 175.665 174.900 0.040 0.000 1.289 133 G CA -0.423 44.699 45.100 0.038 0.000 0.869 133 G HN 0.795 nan 8.290 nan 0.000 0.543 134 L N 2.244 123.500 121.223 0.056 0.000 1.990 134 L HA -0.216 4.124 4.340 -0.001 0.000 0.213 134 L C 3.195 180.085 176.870 0.033 0.000 1.072 134 L CA 2.030 56.906 54.840 0.060 0.000 0.755 134 L CB -0.443 41.650 42.059 0.058 0.000 0.889 134 L HN 0.708 nan 8.230 nan 0.000 0.432 135 S N -1.106 114.603 115.700 0.014 0.000 2.447 135 S HA -0.106 4.363 4.470 -0.001 0.000 0.233 135 S C 1.836 176.423 174.600 -0.023 0.000 1.006 135 S CA 0.518 58.716 58.200 -0.002 0.000 0.957 135 S CB -0.211 62.984 63.200 -0.008 0.000 0.773 135 S HN 0.263 nan 8.310 nan 0.000 0.507 136 K N 1.454 121.836 120.400 -0.030 0.000 2.283 136 K HA 0.231 4.551 4.320 -0.001 0.000 0.202 136 K C 1.765 178.326 176.600 -0.065 0.000 1.048 136 K CA 0.617 56.864 56.287 -0.066 0.000 0.948 136 K CB -0.632 31.828 32.500 -0.065 0.000 0.742 136 K HN 0.528 nan 8.250 nan 0.000 0.458 137 I N 1.085 121.639 120.570 -0.027 0.000 2.333 137 I HA -0.206 3.963 4.170 -0.001 0.000 0.246 137 I C 1.828 177.948 176.117 0.005 0.000 1.106 137 I CA 0.765 62.060 61.300 -0.009 0.000 1.411 137 I CB -0.225 37.790 38.000 0.026 0.000 1.082 137 I HN 0.188 nan 8.210 nan 0.000 0.420 138 N N 1.095 119.797 118.700 0.003 0.000 2.188 138 N HA -0.132 4.607 4.740 -0.001 0.000 0.184 138 N C 1.923 177.428 175.510 -0.008 0.000 1.018 138 N CA 1.125 54.178 53.050 0.006 0.000 0.858 138 N CB -0.129 38.359 38.487 0.003 0.000 0.989 138 N HN 0.399 nan 8.380 nan 0.000 0.426 139 R N 0.636 121.111 120.500 -0.041 0.000 2.115 139 R HA 0.102 4.442 4.340 -0.001 0.000 0.226 139 R C 2.222 178.465 176.300 -0.095 0.000 1.100 139 R CA 0.518 56.572 56.100 -0.078 0.000 0.980 139 R CB -0.129 30.096 30.300 -0.126 0.000 0.875 139 R HN 0.217 nan 8.270 nan 0.000 0.445 140 I N 0.259 120.779 120.570 -0.083 0.000 2.252 140 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 140 I C 2.141 178.403 176.117 0.241 0.000 1.102 140 I CA 1.029 62.331 61.300 0.004 0.000 1.385 140 I CB -0.055 37.977 38.000 0.053 0.000 1.064 140 I HN -0.047 nan 8.210 nan 0.000 0.414 141 V N 0.213 120.218 119.914 0.152 0.000 2.343 141 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 141 V C 2.395 178.572 176.094 0.137 0.000 1.051 141 V CA 1.609 64.004 62.300 0.159 0.000 1.036 141 V CB -0.598 31.275 31.823 0.083 0.000 0.654 141 V HN 0.455 nan 8.190 nan 0.000 0.451 142 Q N -1.340 118.503 119.800 0.072 0.000 2.245 142 Q HA -0.085 4.255 4.340 -0.001 0.000 0.201 142 Q C 2.059 178.054 176.000 -0.008 0.000 0.955 142 Q CA 1.262 57.079 55.803 0.024 0.000 0.870 142 Q CB -0.288 28.448 28.738 -0.004 0.000 0.945 142 Q HN 0.691 nan 8.270 nan 0.000 0.461 143 F N 0.518 120.360 119.950 -0.181 0.000 2.075 143 F HA -0.209 4.317 4.527 -0.001 0.000 0.297 143 F C 1.620 177.210 175.800 -0.350 0.000 1.113 143 F CA 1.365 59.151 58.000 -0.357 0.000 1.218 143 F CB -0.347 38.271 39.000 -0.637 0.000 0.984 143 F HN -0.066 nan 8.300 nan 0.000 0.472 144 F N 0.303 120.232 119.950 -0.035 0.000 2.502 144 F HA 0.086 4.612 4.527 -0.001 0.000 0.298 144 F C 2.402 178.129 175.800 -0.121 0.000 1.111 144 F CA 0.754 58.690 58.000 -0.107 0.000 1.445 144 F CB -1.181 37.869 39.000 0.083 0.000 1.081 144 F HN 0.098 nan 8.300 nan 0.000 0.558 145 A N -0.866 121.984 122.820 0.050 0.000 1.930 145 A HA -0.059 4.261 4.320 -0.001 0.000 0.215 145 A C 1.507 179.064 177.584 -0.045 0.000 1.176 145 A CA 0.598 52.643 52.037 0.013 0.000 0.632 145 A CB -0.359 18.652 19.000 0.018 0.000 0.819 145 A HN 0.113 nan 8.150 nan 0.000 0.445 146 Q N 1.178 120.913 119.800 -0.109 0.000 3.223 146 Q HA 0.262 4.602 4.340 -0.001 0.000 0.299 146 Q C -0.556 175.390 176.000 -0.090 0.000 1.385 146 Q CA 0.551 56.295 55.803 -0.098 0.000 0.942 146 Q CB -0.548 28.108 28.738 -0.136 0.000 1.748 146 Q HN 0.546 nan 8.270 nan 0.000 0.523 147 R N 0.138 120.611 120.500 -0.046 0.000 2.692 147 R HA 0.400 4.739 4.340 -0.001 0.000 0.269 147 R C -2.868 173.315 176.300 -0.195 0.000 1.030 147 R CA -2.060 53.958 56.100 -0.137 0.000 0.882 147 R CB 1.602 31.804 30.300 -0.165 0.000 1.250 147 R HN -0.033 nan 8.270 nan 0.000 0.465 148 P HA 0.083 nan 4.420 nan 0.000 0.274 148 P C -0.900 176.295 177.300 -0.175 0.000 1.291 148 P CA 0.067 62.892 63.100 -0.458 0.000 0.815 148 P CB 0.743 32.034 31.700 -0.682 0.000 0.897 149 Q N 1.553 121.311 119.800 -0.069 0.000 2.306 149 Q HA 0.573 4.913 4.340 -0.001 0.000 0.269 149 Q C -0.718 175.320 176.000 0.063 0.000 1.053 149 Q CA -0.939 54.866 55.803 0.003 0.000 0.879 149 Q CB 2.495 31.243 28.738 0.016 0.000 1.344 149 Q HN 0.085 nan 8.270 nan 0.000 0.464 150 V N 1.781 121.734 119.914 0.066 0.000 2.487 150 V HA 0.121 4.241 4.120 -0.001 0.000 0.298 150 V C 1.137 177.281 176.094 0.084 0.000 1.028 150 V CA -0.309 62.041 62.300 0.083 0.000 0.860 150 V CB 1.655 33.506 31.823 0.048 0.000 0.991 150 V HN 0.793 nan 8.190 nan 0.000 0.427 151 Q N 2.230 122.107 119.800 0.129 0.000 2.152 151 Q HA -0.243 4.096 4.340 -0.001 0.000 0.206 151 Q C 1.509 177.545 176.000 0.060 0.000 0.985 151 Q CA 2.297 58.170 55.803 0.117 0.000 0.863 151 Q CB 0.312 29.168 28.738 0.197 0.000 0.904 151 Q HN 0.867 nan 8.270 nan 0.000 0.422 152 E N -0.328 119.895 120.200 0.038 0.000 2.150 152 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 152 E C 1.804 178.408 176.600 0.007 0.000 0.985 152 E CA 0.824 57.234 56.400 0.017 0.000 0.814 152 E CB -0.071 29.632 29.700 0.005 0.000 0.752 152 E HN 0.188 nan 8.360 nan 0.000 0.466 153 R N 0.315 120.822 120.500 0.011 0.000 2.093 153 R HA -0.048 4.292 4.340 -0.001 0.000 0.224 153 R C 2.134 178.427 176.300 -0.012 0.000 1.101 153 R CA 0.612 56.712 56.100 -0.000 0.000 0.979 153 R CB -0.205 30.103 30.300 0.012 0.000 0.877 153 R HN 0.206 nan 8.270 nan 0.000 0.441 154 L N 1.201 122.430 121.223 0.010 0.000 2.012 154 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 154 L C 1.884 178.740 176.870 -0.023 0.000 1.073 154 L CA 2.142 56.989 54.840 0.012 0.000 0.748 154 L CB -0.835 41.251 42.059 0.045 0.000 0.891 154 L HN 0.143 nan 8.230 nan 0.000 0.431 155 T N -0.963 113.585 114.554 -0.010 0.000 2.746 155 T HA -0.190 4.160 4.350 -0.001 0.000 0.267 155 T C 1.856 176.521 174.700 -0.059 0.000 1.039 155 T CA 1.381 63.470 62.100 -0.019 0.000 1.142 155 T CB -0.216 68.654 68.868 0.004 0.000 0.866 155 T HN 0.372 nan 8.240 nan 0.000 0.444 156 Q N 0.845 120.607 119.800 -0.064 0.000 2.119 156 Q HA -0.032 4.307 4.340 -0.001 0.000 0.201 156 Q C 2.468 178.382 176.000 -0.144 0.000 0.972 156 Q CA 1.210 56.964 55.803 -0.082 0.000 0.847 156 Q CB -0.209 28.495 28.738 -0.057 0.000 0.903 156 Q HN 0.650 nan 8.270 nan 0.000 0.433 157 Q N -0.253 119.422 119.800 -0.209 0.000 2.124 157 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 157 Q C 2.017 177.652 176.000 -0.608 0.000 0.977 157 Q CA 0.824 56.367 55.803 -0.433 0.000 0.850 157 Q CB 0.078 28.491 28.738 -0.542 0.000 0.901 157 Q HN 0.327 nan 8.270 nan 0.000 0.429 158 I N 0.331 120.667 120.570 -0.390 0.000 2.233 158 I HA -0.214 3.956 4.170 -0.001 0.000 0.243 158 I C 2.329 178.358 176.117 -0.146 0.000 1.093 158 I CA 0.804 61.968 61.300 -0.225 0.000 1.380 158 I CB -1.186 36.773 38.000 -0.067 0.000 1.067 158 I HN 0.236 nan 8.210 nan 0.000 0.413 159 L N 1.216 122.361 121.223 -0.130 0.000 1.971 159 L HA -0.205 4.135 4.340 -0.001 0.000 0.215 159 L C 2.453 179.271 176.870 -0.087 0.000 1.072 159 L CA 1.962 56.740 54.840 -0.103 0.000 0.758 159 L CB -0.531 41.473 42.059 -0.092 0.000 0.889 159 L HN 0.051 nan 8.230 nan 0.000 0.433 160 I N -0.171 120.342 120.570 -0.094 0.000 2.286 160 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 160 I C 2.655 178.747 176.117 -0.041 0.000 1.115 160 I CA 1.413 62.675 61.300 -0.064 0.000 1.392 160 I CB -1.934 36.026 38.000 -0.067 0.000 1.065 160 I HN 0.397 nan 8.210 nan 0.000 0.418 161 A N 1.066 123.852 122.820 -0.057 0.000 1.898 161 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 161 A C 2.397 180.017 177.584 0.060 0.000 1.181 161 A CA 1.243 53.314 52.037 0.058 0.000 0.620 161 A CB -0.755 18.320 19.000 0.126 0.000 0.819 161 A HN 0.385 nan 8.150 nan 0.000 0.442 162 L N -0.986 120.234 121.223 -0.006 0.000 2.109 162 L HA -0.199 4.141 4.340 -0.001 0.000 0.207 162 L C 2.847 179.679 176.870 -0.062 0.000 1.086 162 L CA 1.281 56.087 54.840 -0.056 0.000 0.760 162 L CB -0.519 41.476 42.059 -0.106 0.000 0.910 162 L HN 0.455 nan 8.230 nan 0.000 0.437 163 Q N -0.668 119.109 119.800 -0.039 0.000 2.124 163 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 163 Q C 2.166 178.162 176.000 -0.007 0.000 0.977 163 Q CA 2.021 57.813 55.803 -0.019 0.000 0.850 163 Q CB -0.164 28.566 28.738 -0.014 0.000 0.901 163 Q HN 0.497 nan 8.270 nan 0.000 0.429 164 T N 1.101 115.655 114.554 -0.000 0.000 2.770 164 T HA -0.057 4.293 4.350 -0.001 0.000 0.263 164 T C 1.861 176.568 174.700 0.012 0.000 1.039 164 T CA 0.763 62.868 62.100 0.009 0.000 1.142 164 T CB -0.142 68.737 68.868 0.017 0.000 0.868 164 T HN 0.141 nan 8.240 nan 0.000 0.435 165 L N 0.276 121.509 121.223 0.018 0.000 2.141 165 L HA 0.051 4.391 4.340 -0.001 0.000 0.209 165 L C 2.174 179.037 176.870 -0.011 0.000 1.094 165 L CA 1.008 55.858 54.840 0.017 0.000 0.763 165 L CB -0.387 41.692 42.059 0.034 0.000 0.908 165 L HN 0.225 nan 8.230 nan 0.000 0.437 166 L N -1.040 120.162 121.223 -0.035 0.000 2.477 166 L HA 0.190 4.529 4.340 -0.001 0.000 0.220 166 L C 1.441 178.319 176.870 0.013 0.000 1.106 166 L CA 0.513 55.334 54.840 -0.032 0.000 0.851 166 L CB -0.306 41.700 42.059 -0.087 0.000 0.994 166 L HN 0.396 nan 8.230 nan 0.000 0.462 167 G N 0.993 109.800 108.800 0.011 0.000 2.221 167 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.265 167 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.265 167 G C 0.088 175.006 174.900 0.030 0.000 1.041 167 G CA 0.473 45.584 45.100 0.019 0.000 0.807 167 G HN 0.337 nan 8.290 nan 0.000 0.502 168 T N -1.338 113.238 114.554 0.037 0.000 2.883 168 T HA 0.553 4.903 4.350 -0.001 0.000 0.301 168 T C 0.555 175.286 174.700 0.052 0.000 1.158 168 T CA -0.737 61.395 62.100 0.054 0.000 1.007 168 T CB 1.726 70.650 68.868 0.094 0.000 1.186 168 T HN -0.026 nan 8.240 nan 0.000 0.499 169 N N 0.827 119.560 118.700 0.056 0.000 2.325 169 N HA 0.016 4.756 4.740 -0.001 0.000 0.182 169 N C -0.157 175.415 175.510 0.103 0.000 1.088 169 N CA 0.046 53.129 53.050 0.055 0.000 0.879 169 N CB 0.186 38.696 38.487 0.038 0.000 0.983 169 N HN 0.439 nan 8.380 nan 0.000 0.471 170 N N 1.643 120.427 118.700 0.140 0.000 2.892 170 N HA 0.063 4.802 4.740 -0.001 0.000 0.300 170 N C -0.646 175.115 175.510 0.419 0.000 1.211 170 N CA 0.314 53.520 53.050 0.260 0.000 1.158 170 N CB 0.347 38.922 38.487 0.147 0.000 1.455 170 N HN -0.072 nan 8.380 nan 0.000 0.524 171 V N -0.265 119.808 119.914 0.264 0.000 2.925 171 V HA 0.824 4.944 4.120 -0.001 0.000 0.311 171 V C -0.455 175.399 176.094 -0.400 0.000 1.104 171 V CA -1.173 61.110 62.300 -0.027 0.000 0.954 171 V CB 2.124 33.923 31.823 -0.040 0.000 1.022 171 V HN 0.372 nan 8.190 nan 0.000 0.427 172 A N 2.867 125.163 122.820 -0.873 0.000 2.398 172 A HA 0.908 5.228 4.320 -0.001 0.000 0.301 172 A C -1.395 175.715 177.584 -0.791 0.000 1.041 172 A CA -0.541 50.792 52.037 -1.174 0.000 0.711 172 A CB 1.914 19.441 19.000 -2.455 0.000 1.240 172 A HN 0.763 nan 8.150 nan 0.000 0.420 173 V N 1.315 120.996 119.914 -0.388 0.000 2.588 173 V HA 0.772 4.892 4.120 -0.001 0.000 0.304 173 V C -0.034 176.127 176.094 0.112 0.000 1.042 173 V CA -0.438 61.816 62.300 -0.077 0.000 0.877 173 V CB 1.887 33.671 31.823 -0.064 0.000 0.996 173 V HN 0.937 nan 8.190 nan 0.000 0.425 174 S N 5.074 120.917 115.700 0.239 0.000 2.614 174 S HA 0.776 5.246 4.470 -0.001 0.000 0.288 174 S C -1.101 173.555 174.600 0.093 0.000 1.137 174 S CA -0.436 57.876 58.200 0.188 0.000 0.992 174 S CB 0.937 64.258 63.200 0.202 0.000 1.026 174 S HN 0.559 nan 8.310 nan 0.000 0.486 175 I N 3.499 124.105 120.570 0.059 0.000 2.418 175 I HA 0.367 4.537 4.170 -0.001 0.000 0.287 175 I C -0.967 175.169 176.117 0.032 0.000 1.008 175 I CA -0.669 60.657 61.300 0.043 0.000 1.104 175 I CB 1.923 39.950 38.000 0.044 0.000 1.264 175 I HN 0.507 nan 8.210 nan 0.000 0.438 176 D N 5.822 126.234 120.400 0.019 0.000 2.349 176 D HA 0.727 5.367 4.640 -0.001 0.000 0.232 176 D C -0.882 175.430 176.300 0.019 0.000 1.071 176 D CA -0.013 53.995 54.000 0.013 0.000 0.832 176 D CB 1.491 42.287 40.800 -0.006 0.000 1.086 176 D HN 0.653 nan 8.370 nan 0.000 0.504 177 A N 2.616 125.458 122.820 0.037 0.000 2.556 177 A HA 0.690 5.010 4.320 -0.001 0.000 0.294 177 A C -1.470 176.143 177.584 0.048 0.000 1.091 177 A CA -0.668 51.384 52.037 0.025 0.000 0.704 177 A CB 1.733 20.728 19.000 -0.008 0.000 1.300 177 A HN 0.328 nan 8.150 nan 0.000 0.406 178 V N 2.707 122.610 119.914 -0.019 0.000 2.409 178 V HA 0.359 4.478 4.120 -0.001 0.000 0.291 178 V C -0.639 175.380 176.094 -0.126 0.000 1.020 178 V CA -0.463 61.793 62.300 -0.074 0.000 0.848 178 V CB 1.268 32.981 31.823 -0.183 0.000 0.990 178 V HN 0.873 nan 8.190 nan 0.000 0.430 179 H N 4.843 123.838 119.070 -0.124 0.000 2.552 179 H HA 0.224 4.780 4.556 -0.001 0.000 0.311 179 H C -0.277 174.989 175.328 -0.104 0.000 1.071 179 H CA -0.136 55.895 56.048 -0.029 0.000 1.307 179 H CB 1.474 31.244 29.762 0.013 0.000 1.416 179 H HN 0.658 nan 8.280 nan 0.000 0.464 180 Y N 1.041 121.414 120.300 0.121 0.000 2.578 180 Y HA -0.129 4.421 4.550 -0.000 0.000 0.297 180 Y C 2.420 178.391 175.900 0.118 0.000 1.176 180 Y CA 0.369 58.528 58.100 0.098 0.000 1.315 180 Y CB 0.006 38.503 38.460 0.061 0.000 1.031 180 Y HN 0.651 nan 8.280 nan 0.000 0.524 181 C N -3.880 115.575 119.300 0.259 0.000 2.594 181 C HA 0.202 4.661 4.460 -0.001 0.000 0.265 181 C C 1.882 176.978 174.990 0.176 0.000 1.351 181 C CA -0.170 58.995 59.018 0.245 0.000 1.744 181 C CB -1.177 26.779 27.740 0.359 0.000 1.890 181 C HN 0.238 nan 8.230 nan 0.000 0.551 182 V N 0.758 120.742 119.914 0.117 0.000 2.922 182 V HA 0.050 4.169 4.120 -0.001 0.000 0.242 182 V C 2.699 178.800 176.094 0.012 0.000 1.094 182 V CA 1.542 63.867 62.300 0.043 0.000 1.106 182 V CB -0.368 31.455 31.823 0.001 0.000 0.799 182 V HN 0.541 nan 8.190 nan 0.000 0.474 183 K N 1.128 121.513 120.400 -0.026 0.000 2.044 183 K HA 0.096 4.416 4.320 -0.001 0.000 0.204 183 K C 1.732 178.355 176.600 0.039 0.000 1.045 183 K CA 1.269 57.520 56.287 -0.060 0.000 0.951 183 K CB -0.115 32.221 32.500 -0.272 0.000 0.738 183 K HN 0.358 nan 8.250 nan 0.000 0.443 184 A N 1.196 124.094 122.820 0.130 0.000 2.337 184 A HA 0.188 4.507 4.320 -0.001 0.000 0.227 184 A C 0.347 178.006 177.584 0.126 0.000 1.259 184 A CA -0.252 51.889 52.037 0.174 0.000 0.870 184 A CB -0.017 19.162 19.000 0.300 0.000 0.927 184 A HN 0.249 nan 8.150 nan 0.000 0.497 185 R N -3.099 117.463 120.500 0.104 0.000 2.712 185 R HA 0.458 4.798 4.340 -0.001 0.000 0.272 185 R C 0.877 177.222 176.300 0.074 0.000 1.032 185 R CA 0.147 56.300 56.100 0.089 0.000 0.874 185 R CB 0.491 30.856 30.300 0.108 0.000 1.256 185 R HN 0.769 nan 8.270 nan 0.000 0.468 186 G N 2.278 111.116 108.800 0.064 0.000 2.793 186 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.334 186 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.334 186 G C 0.648 175.570 174.900 0.036 0.000 1.186 186 G CA 0.865 45.996 45.100 0.053 0.000 0.960 186 G HN 0.549 nan 8.290 nan 0.000 0.562 187 I N 2.590 123.177 120.570 0.028 0.000 2.830 187 I HA 0.170 4.340 4.170 -0.001 0.000 0.263 187 I C 1.547 177.672 176.117 0.014 0.000 1.230 187 I CA 1.265 62.574 61.300 0.014 0.000 1.480 187 I CB -0.472 37.529 38.000 0.002 0.000 1.095 187 I HN 0.495 nan 8.210 nan 0.000 0.455 188 R N 1.426 121.939 120.500 0.023 0.000 3.251 188 R HA -0.213 4.127 4.340 -0.001 0.000 0.249 188 R C -0.339 175.967 176.300 0.009 0.000 0.949 188 R CA 0.699 56.812 56.100 0.023 0.000 0.645 188 R CB -2.103 28.214 30.300 0.028 0.000 1.065 188 R HN 0.382 nan 8.270 nan 0.000 0.452 189 D N 0.021 120.419 120.400 -0.003 0.000 2.468 189 D HA 0.268 4.907 4.640 -0.001 0.000 0.218 189 D C 1.062 177.346 176.300 -0.027 0.000 1.155 189 D CA 0.482 54.473 54.000 -0.015 0.000 0.924 189 D CB 0.829 41.616 40.800 -0.022 0.000 1.029 189 D HN 0.423 nan 8.370 nan 0.000 0.515 190 A N 2.612 125.423 122.820 -0.015 0.000 2.067 190 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 190 A C 1.950 179.520 177.584 -0.023 0.000 1.158 190 A CA 1.741 53.769 52.037 -0.015 0.000 0.661 190 A CB -0.124 18.879 19.000 0.006 0.000 0.801 190 A HN 0.575 nan 8.150 nan 0.000 0.452 191 T N -2.755 111.786 114.554 -0.021 0.000 3.023 191 T HA 0.136 4.485 4.350 -0.001 0.000 0.249 191 T C 1.192 175.877 174.700 -0.026 0.000 1.050 191 T CA 0.693 62.781 62.100 -0.019 0.000 1.088 191 T CB -0.765 68.096 68.868 -0.012 0.000 0.946 191 T HN 0.583 nan 8.240 nan 0.000 0.480 192 S N 1.439 117.120 115.700 -0.031 0.000 2.573 192 S HA 0.621 5.091 4.470 -0.001 0.000 0.277 192 S C -0.061 174.519 174.600 -0.033 0.000 1.346 192 S CA -0.315 57.867 58.200 -0.030 0.000 1.034 192 S CB 0.603 63.784 63.200 -0.032 0.000 0.879 192 S HN 1.028 nan 8.310 nan 0.000 0.528 193 A N 2.073 124.881 122.820 -0.019 0.000 2.587 193 A HA 0.733 5.053 4.320 -0.001 0.000 0.293 193 A C -0.410 177.177 177.584 0.005 0.000 1.087 193 A CA -0.893 51.142 52.037 -0.003 0.000 0.692 193 A CB 1.572 20.570 19.000 -0.003 0.000 1.291 193 A HN 0.837 nan 8.150 nan 0.000 0.407 194 T N 1.700 116.274 114.554 0.034 0.000 2.807 194 T HA 0.642 4.992 4.350 -0.001 0.000 0.279 194 T C -0.555 174.165 174.700 0.033 0.000 0.993 194 T CA -0.164 61.952 62.100 0.026 0.000 0.970 194 T CB 1.391 70.275 68.868 0.028 0.000 0.950 194 T HN 0.587 nan 8.240 nan 0.000 0.441 195 T N 3.057 117.618 114.554 0.012 0.000 2.791 195 T HA 0.550 4.900 4.350 -0.001 0.000 0.288 195 T C 0.040 174.749 174.700 0.016 0.000 0.999 195 T CA -0.830 61.276 62.100 0.009 0.000 0.952 195 T CB 0.852 69.711 68.868 -0.015 0.000 0.938 195 T HN 0.704 nan 8.240 nan 0.000 0.444 196 T N 0.071 114.643 114.554 0.031 0.000 2.772 196 T HA 0.629 4.979 4.350 -0.001 0.000 0.288 196 T C 0.075 174.803 174.700 0.047 0.000 0.994 196 T CA -0.906 61.214 62.100 0.033 0.000 0.951 196 T CB 0.991 69.881 68.868 0.037 0.000 0.933 196 T HN 0.556 nan 8.240 nan 0.000 0.447 197 T N 0.377 114.965 114.554 0.056 0.000 2.786 197 T HA 0.598 4.948 4.350 -0.001 0.000 0.283 197 T C -0.450 174.290 174.700 0.066 0.000 0.992 197 T CA -0.682 61.477 62.100 0.098 0.000 0.954 197 T CB 1.132 70.096 68.868 0.159 0.000 0.934 197 T HN 0.453 nan 8.240 nan 0.000 0.440 198 S N 4.455 120.175 115.700 0.033 0.000 2.520 198 S HA 0.486 4.956 4.470 -0.001 0.000 0.324 198 S C -0.095 174.467 174.600 -0.064 0.000 1.069 198 S CA -0.798 57.396 58.200 -0.011 0.000 1.121 198 S CB 0.110 63.290 63.200 -0.033 0.000 0.971 198 S HN 0.674 nan 8.310 nan 0.000 0.463 199 L N 2.802 124.009 121.223 -0.027 0.000 2.307 199 L HA 0.816 5.156 4.340 -0.001 0.000 0.282 199 L C 0.736 177.608 176.870 0.003 0.000 1.051 199 L CA -0.623 54.193 54.840 -0.040 0.000 0.804 199 L CB 1.214 43.313 42.059 0.066 0.000 1.197 199 L HN 0.664 nan 8.230 nan 0.000 0.431 200 G N 0.236 109.052 108.800 0.027 0.000 2.574 200 G HA2 0.587 4.546 3.960 -0.001 0.000 0.299 200 G HA3 0.587 4.546 3.960 -0.001 0.000 0.299 200 G C 0.086 175.076 174.900 0.149 0.000 1.298 200 G CA -0.033 45.106 45.100 0.066 0.000 0.952 200 G HN 0.916 nan 8.290 nan 0.000 0.477 201 G N -0.056 108.798 108.800 0.090 0.000 2.629 201 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.313 201 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.313 201 G C 1.373 176.296 174.900 0.037 0.000 1.217 201 G CA 0.768 45.908 45.100 0.067 0.000 0.994 201 G HN 1.167 nan 8.290 nan 0.000 0.549 202 L N 0.033 121.234 121.223 -0.036 0.000 2.275 202 L HA 0.138 4.477 4.340 -0.001 0.000 0.215 202 L C 2.690 179.462 176.870 -0.164 0.000 1.119 202 L CA 0.974 55.728 54.840 -0.144 0.000 0.790 202 L CB -0.332 41.573 42.059 -0.256 0.000 0.919 202 L HN 0.380 nan 8.230 nan 0.000 0.443 203 F N -0.278 119.664 119.950 -0.013 0.000 2.661 203 F HA -0.069 4.458 4.527 -0.001 0.000 0.298 203 F C 2.336 178.146 175.800 0.016 0.000 1.137 203 F CA 0.930 58.924 58.000 -0.010 0.000 1.454 203 F CB -0.138 38.796 39.000 -0.110 0.000 1.103 203 F HN -0.013 nan 8.300 nan 0.000 0.577 204 K N -0.123 120.373 120.400 0.160 0.000 2.344 204 K HA -0.015 4.304 4.320 -0.001 0.000 0.229 204 K C 2.372 179.009 176.600 0.062 0.000 1.112 204 K CA 0.940 57.291 56.287 0.107 0.000 0.850 204 K CB -0.283 32.265 32.500 0.080 0.000 1.311 204 K HN 0.090 nan 8.250 nan 0.000 0.448 205 S N 0.717 116.438 115.700 0.035 0.000 2.351 205 S HA -0.118 4.351 4.470 -0.001 0.000 0.220 205 S C 1.319 175.917 174.600 -0.004 0.000 1.035 205 S CA 1.101 59.308 58.200 0.012 0.000 1.031 205 S CB -0.712 62.491 63.200 0.004 0.000 0.928 205 S HN 0.261 nan 8.310 nan 0.000 0.433 206 S N 1.012 116.699 115.700 -0.021 0.000 2.533 206 S HA 0.178 4.648 4.470 -0.001 0.000 0.282 206 S C 0.920 175.496 174.600 -0.041 0.000 1.304 206 S CA -0.417 57.757 58.200 -0.042 0.000 1.063 206 S CB 1.071 64.228 63.200 -0.071 0.000 0.881 206 S HN 0.477 nan 8.310 nan 0.000 0.493 207 Q N 4.519 124.285 119.800 -0.057 0.000 2.124 207 Q HA -0.119 4.221 4.340 -0.001 0.000 0.202 207 Q C 1.766 177.692 176.000 -0.124 0.000 0.977 207 Q CA 2.355 58.098 55.803 -0.099 0.000 0.850 207 Q CB -0.434 28.241 28.738 -0.106 0.000 0.901 207 Q HN 0.889 nan 8.270 nan 0.000 0.429 208 N N -1.308 117.342 118.700 -0.084 0.000 2.028 208 N HA -0.119 4.621 4.740 -0.001 0.000 0.194 208 N C 1.279 176.775 175.510 -0.023 0.000 1.050 208 N CA 2.395 55.409 53.050 -0.060 0.000 0.848 208 N CB -0.575 37.878 38.487 -0.057 0.000 1.038 208 N HN 0.238 nan 8.380 nan 0.000 0.423 209 T N -0.198 114.313 114.554 -0.071 0.000 3.051 209 T HA -0.033 4.316 4.350 -0.001 0.000 0.269 209 T C 1.751 176.490 174.700 0.065 0.000 1.127 209 T CA 0.550 62.576 62.100 -0.123 0.000 1.107 209 T CB -0.178 68.436 68.868 -0.423 0.000 0.898 209 T HN 0.272 nan 8.240 nan 0.000 0.517 210 R N 0.768 121.350 120.500 0.137 0.000 2.066 210 R HA -0.023 4.316 4.340 -0.001 0.000 0.232 210 R C 1.860 178.435 176.300 0.457 0.000 1.131 210 R CA 1.310 57.597 56.100 0.311 0.000 0.955 210 R CB -0.149 30.290 30.300 0.232 0.000 0.851 210 R HN 0.556 nan 8.270 nan 0.000 0.432 211 H N -0.844 118.311 119.070 0.143 0.000 2.533 211 H HA 0.070 4.626 4.556 -0.001 0.000 0.271 211 H C 1.059 176.464 175.328 0.128 0.000 1.000 211 H CA -0.008 56.112 56.048 0.119 0.000 1.149 211 H CB 0.584 30.387 29.762 0.068 0.000 1.375 211 H HN 0.403 nan 8.280 nan 0.000 0.582 212 E N 0.303 120.677 120.200 0.291 0.000 2.122 212 E HA -0.089 4.261 4.350 -0.001 0.000 0.190 212 E C 1.319 178.108 176.600 0.315 0.000 0.977 212 E CA 0.393 56.940 56.400 0.245 0.000 0.820 212 E CB 0.224 30.044 29.700 0.201 0.000 0.770 212 E HN 0.316 nan 8.360 nan 0.000 0.462 213 F N 1.256 121.354 119.950 0.247 0.000 2.104 213 F HA 0.008 4.535 4.527 -0.001 0.000 0.288 213 F C 1.867 177.708 175.800 0.068 0.000 1.107 213 F CA 0.864 58.972 58.000 0.180 0.000 1.208 213 F CB -0.430 38.684 39.000 0.189 0.000 1.033 213 F HN -0.157 nan 8.300 nan 0.000 0.478 214 L N 0.792 122.008 121.223 -0.013 0.000 2.270 214 L HA -0.264 4.076 4.340 -0.001 0.000 0.217 214 L C 2.686 179.410 176.870 -0.242 0.000 1.107 214 L CA 1.687 56.398 54.840 -0.215 0.000 0.772 214 L CB -0.738 41.304 42.059 -0.029 0.000 0.902 214 L HN 0.290 nan 8.230 nan 0.000 0.439 215 R N 0.600 121.014 120.500 -0.143 0.000 2.075 215 R HA -0.002 4.338 4.340 -0.001 0.000 0.220 215 R C 1.863 178.067 176.300 -0.159 0.000 1.118 215 R CA 1.036 57.067 56.100 -0.116 0.000 0.986 215 R CB -0.085 30.203 30.300 -0.020 0.000 0.884 215 R HN 0.250 nan 8.270 nan 0.000 0.439 216 A N 1.615 124.355 122.820 -0.134 0.000 2.310 216 A HA 0.248 4.568 4.320 -0.001 0.000 0.230 216 A C 0.030 177.370 177.584 -0.407 0.000 1.294 216 A CA -0.159 51.816 52.037 -0.104 0.000 0.898 216 A CB 0.011 19.086 19.000 0.124 0.000 0.917 216 A HN 0.100 nan 8.150 nan 0.000 0.491 217 V N 0.414 120.007 119.914 -0.534 0.000 2.532 217 V HA 0.491 4.611 4.120 -0.001 0.000 0.295 217 V C 0.665 176.458 176.094 -0.501 0.000 1.041 217 V CA -0.825 61.133 62.300 -0.570 0.000 0.926 217 V CB 1.140 32.562 31.823 -0.668 0.000 0.992 217 V HN 0.637 nan 8.190 nan 0.000 0.457 218 R N 3.364 123.634 120.500 -0.383 0.000 2.598 218 R HA -0.116 4.224 4.340 -0.001 0.000 0.323 218 R C -1.191 174.950 176.300 -0.264 0.000 0.993 218 R CA 0.139 56.094 56.100 -0.242 0.000 0.724 218 R CB -1.076 29.122 30.300 -0.169 0.000 2.060 218 R HN 0.900 nan 8.270 nan 0.000 0.470 219 H N 1.989 121.047 119.070 -0.020 0.000 2.569 219 H HA 0.383 4.938 4.556 -0.001 0.000 0.357 219 H C -0.298 175.052 175.328 0.037 0.000 1.153 219 H CA -0.391 55.663 56.048 0.009 0.000 1.193 219 H CB 1.577 31.334 29.762 -0.008 0.000 1.602 219 H HN 0.311 nan 8.280 nan 0.000 0.523 220 H N 3.369 122.516 119.070 0.129 0.000 2.708 220 H HA 0.161 4.716 4.556 -0.001 0.000 0.320 220 H C -0.278 175.075 175.328 0.042 0.000 0.991 220 H CA -0.412 55.673 56.048 0.062 0.000 1.243 220 H CB 0.218 30.003 29.762 0.039 0.000 1.446 220 H HN 0.775 nan 8.280 nan 0.000 0.502 221 N N 0.000 118.682 118.700 -0.031 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 221 N CA 0.000 53.052 53.050 0.003 0.000 0.885 221 N CB 0.000 38.533 38.487 0.077 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667