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 1gtp_1_M DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTc EHHFVTIDGK 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.103 63.100 0.006 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 S N -1.158 114.546 115.700 0.008 0.000 6.462 2 S HA 0.133 nan 4.470 nan 0.000 0.096 2 S C -1.124 173.484 174.600 0.013 0.000 1.299 2 S CA 0.211 58.418 58.200 0.011 0.000 1.233 2 S CB 0.727 63.930 63.200 0.005 0.000 1.853 2 S HN -0.349 7.964 8.310 0.006 0.000 0.591 3 L N 2.422 123.644 121.223 -0.001 0.000 2.331 3 L HA 0.230 nan 4.340 nan 0.000 0.275 3 L C -0.291 176.567 176.870 -0.019 0.000 1.022 3 L CA -0.560 54.275 54.840 -0.009 0.000 0.812 3 L CB 1.492 43.524 42.059 -0.044 0.000 1.257 3 L HN -0.208 8.016 8.230 -0.009 0.000 0.435 4 S N 2.730 118.420 115.700 -0.016 0.000 2.614 4 S HA 0.136 nan 4.470 nan 0.000 0.265 4 S C 0.790 175.360 174.600 -0.049 0.000 1.303 4 S CA -0.695 57.496 58.200 -0.014 0.000 1.000 4 S CB 1.272 64.485 63.200 0.022 0.000 0.935 4 S HN 0.261 8.568 8.310 -0.005 0.000 0.551 5 K N 2.468 122.848 120.400 -0.034 0.000 2.063 5 K HA -0.387 nan 4.320 nan 0.000 0.208 5 K C 2.318 178.871 176.600 -0.078 0.000 1.048 5 K CA 3.540 59.800 56.287 -0.046 0.000 0.928 5 K CB -0.252 32.233 32.500 -0.024 0.000 0.713 5 K HN 0.688 8.928 8.250 -0.016 0.000 0.442 6 E N -1.246 118.914 120.200 -0.066 0.000 2.038 6 E HA -0.289 nan 4.350 nan 0.000 0.195 6 E C 2.000 178.382 176.600 -0.364 0.000 1.000 6 E CA 3.007 59.346 56.400 -0.103 0.000 0.803 6 E CB -0.884 28.852 29.700 0.060 0.000 0.750 6 E HN 0.142 8.477 8.360 -0.027 0.009 0.448 7 A N -0.998 121.529 122.820 -0.489 0.000 1.892 7 A HA -0.336 nan 4.320 nan 0.000 0.218 7 A C 2.114 179.428 177.584 -0.450 0.000 1.188 7 A CA 3.024 54.626 52.037 -0.725 0.000 0.631 7 A CB -0.943 17.867 19.000 -0.316 0.000 0.822 7 A HN -0.413 7.581 8.150 -0.260 0.000 0.447 8 A N -1.599 121.060 122.820 -0.268 0.000 1.877 8 A HA -0.313 nan 4.320 nan 0.000 0.216 8 A C 2.030 179.515 177.584 -0.165 0.000 1.186 8 A CA 3.013 54.938 52.037 -0.188 0.000 0.620 8 A CB -0.812 18.119 19.000 -0.114 0.000 0.822 8 A HN -0.226 7.796 8.150 -0.213 0.000 0.443 9 L N -1.616 119.516 121.223 -0.151 0.000 1.989 9 L HA -0.505 nan 4.340 nan 0.000 0.211 9 L C 2.311 179.118 176.870 -0.105 0.000 1.071 9 L CA 3.399 58.173 54.840 -0.109 0.000 0.749 9 L CB -0.433 41.578 42.059 -0.080 0.000 0.890 9 L HN -0.089 8.050 8.230 -0.153 0.000 0.431 10 V N -1.210 118.626 119.914 -0.129 0.000 2.287 10 V HA -0.552 nan 4.120 nan 0.000 0.248 10 V C 1.971 178.077 176.094 0.020 0.000 1.053 10 V CA 4.695 66.986 62.300 -0.015 0.000 1.027 10 V CB -1.067 30.767 31.823 0.017 0.000 0.646 10 V HN 0.262 8.325 8.190 -0.212 0.000 0.447 11 H N -0.294 118.617 119.070 -0.265 0.000 2.319 11 H HA -0.439 nan 4.556 nan 0.000 0.299 11 H C 1.955 177.173 175.328 -0.183 0.000 1.092 11 H CA 3.868 59.682 56.048 -0.389 0.000 1.302 11 H CB -0.099 29.117 29.762 -0.909 0.000 1.373 11 H HN 0.003 8.145 8.280 -0.229 0.000 0.497 12 E N -0.890 119.132 120.200 -0.296 0.000 2.051 12 E HA -0.470 nan 4.350 nan 0.000 0.192 12 E C 2.294 178.780 176.600 -0.190 0.000 0.991 12 E CA 2.972 59.207 56.400 -0.275 0.000 0.799 12 E CB -0.157 29.450 29.700 -0.155 0.000 0.748 12 E HN 0.032 8.283 8.360 -0.182 0.000 0.449 13 A N 0.049 122.799 122.820 -0.117 0.000 1.892 13 A HA -0.283 nan 4.320 nan 0.000 0.218 13 A C 2.215 179.759 177.584 -0.066 0.000 1.188 13 A CA 3.231 55.227 52.037 -0.070 0.000 0.631 13 A CB -0.768 18.211 19.000 -0.035 0.000 0.822 13 A HN 0.137 8.224 8.150 -0.105 0.000 0.447 14 L N -2.494 118.699 121.223 -0.050 0.000 2.017 14 L HA -0.436 nan 4.340 nan 0.000 0.208 14 L C 2.353 179.186 176.870 -0.062 0.000 1.073 14 L CA 3.213 58.042 54.840 -0.019 0.000 0.745 14 L CB -0.358 41.757 42.059 0.094 0.000 0.894 14 L HN 0.042 8.252 8.230 -0.034 0.000 0.432 15 V N -1.265 118.552 119.914 -0.161 0.000 2.343 15 V HA -0.441 nan 4.120 nan 0.000 0.247 15 V C 2.564 178.597 176.094 -0.102 0.000 1.051 15 V CA 3.732 65.936 62.300 -0.162 0.000 1.036 15 V CB -1.305 30.339 31.823 -0.300 0.000 0.654 15 V HN -0.032 8.005 8.190 -0.255 0.000 0.451 16 A N 0.753 123.511 122.820 -0.103 0.000 1.883 16 A HA -0.254 nan 4.320 nan 0.000 0.217 16 A C 1.560 179.115 177.584 -0.048 0.000 1.186 16 A CA 2.959 54.954 52.037 -0.070 0.000 0.624 16 A CB -0.351 18.609 19.000 -0.066 0.000 0.822 16 A HN 0.424 8.496 8.150 -0.130 0.000 0.444 17 R N -3.050 117.424 120.500 -0.044 0.000 2.307 17 R HA 0.021 nan 4.340 nan 0.000 0.199 17 R C 0.004 176.290 176.300 -0.023 0.000 1.000 17 R CA -0.792 55.291 56.100 -0.030 0.000 1.023 17 R CB -0.166 30.117 30.300 -0.029 0.000 0.908 17 R HN -0.159 8.081 8.270 -0.051 0.000 0.473 18 G N -2.529 106.256 108.800 -0.024 0.000 2.198 18 G HA2 -0.325 nan 3.960 nan 0.000 0.257 18 G HA3 -0.325 nan 3.960 nan 0.000 0.257 18 G C -0.042 174.858 174.900 -0.001 0.000 1.042 18 G CA 0.612 45.705 45.100 -0.012 0.000 0.791 18 G HN -0.566 7.504 8.290 -0.036 0.198 0.502 19 L N -2.592 118.631 121.223 0.000 0.000 2.808 19 L HA 0.211 nan 4.340 nan 0.000 0.246 19 L C -0.815 176.080 176.870 0.043 0.000 1.153 19 L CA -0.952 53.894 54.840 0.009 0.000 0.956 19 L CB 0.408 42.458 42.059 -0.014 0.000 1.270 19 L HN -0.036 8.172 8.230 -0.008 0.017 0.528 20 E N -1.578 118.661 120.200 0.066 0.000 2.392 20 E HA -0.059 nan 4.350 nan 0.000 0.259 20 E C -0.083 176.592 176.600 0.125 0.000 1.108 20 E CA -0.247 56.239 56.400 0.142 0.000 0.916 20 E CB 1.221 31.018 29.700 0.162 0.000 0.989 20 E HN -0.621 7.704 8.360 0.038 0.058 0.432 21 T N 4.016 118.665 114.554 0.159 0.000 2.916 21 T HA 0.173 nan 4.350 nan 0.000 0.303 21 T C -1.847 172.904 174.700 0.086 0.000 1.025 21 T CA -0.533 61.627 62.100 0.101 0.000 1.142 21 T CB -0.196 68.722 68.868 0.085 0.000 0.947 21 T HN 0.235 8.613 8.240 0.229 0.000 0.544 22 P HA -0.080 nan 4.420 nan 0.000 0.257 22 P C -1.457 175.866 177.300 0.038 0.000 1.227 22 P CA 0.490 63.616 63.100 0.044 0.000 0.981 22 P CB -0.299 31.419 31.700 0.031 0.000 1.044 23 L N 2.835 124.092 121.223 0.056 0.000 2.354 23 L HA 0.320 nan 4.340 nan 0.000 0.269 23 L C -0.207 176.688 176.870 0.042 0.000 1.005 23 L CA -0.683 54.187 54.840 0.050 0.000 0.819 23 L CB 2.274 44.382 42.059 0.083 0.000 1.311 23 L HN -0.091 8.183 8.230 0.072 0.000 0.423 24 R N 2.938 123.453 120.500 0.025 0.000 2.589 24 R HA 0.431 nan 4.340 nan 0.000 0.293 24 R C -1.981 174.329 176.300 0.016 0.000 0.963 24 R CA -2.657 53.452 56.100 0.015 0.000 0.905 24 R CB 0.605 30.905 30.300 0.000 0.000 1.144 24 R HN 0.193 8.474 8.270 0.018 0.000 0.459 25 P HA 0.090 nan 4.420 nan 0.000 0.268 25 P C -2.011 175.285 177.300 -0.007 0.000 1.205 25 P CA -1.038 62.067 63.100 0.009 0.000 0.771 25 P CB -0.063 31.639 31.700 0.003 0.000 0.858 26 P HA -0.046 nan 4.420 nan 0.000 0.257 26 P C -0.150 177.124 177.300 -0.043 0.000 1.189 26 P CA 0.077 63.177 63.100 -0.001 0.000 0.780 26 P CB 0.413 32.125 31.700 0.020 0.000 0.772 27 V N 3.859 123.732 119.914 -0.069 0.000 2.380 27 V HA -0.220 nan 4.120 nan 0.000 0.251 27 V C 0.663 176.492 176.094 -0.441 0.000 1.063 27 V CA 1.714 63.890 62.300 -0.207 0.000 1.055 27 V CB -0.344 31.401 31.823 -0.130 0.000 0.657 27 V HN 0.377 8.548 8.190 -0.030 0.000 0.455 28 H N -3.972 115.111 119.070 0.021 0.000 3.046 28 H HA 0.187 nan 4.556 nan 0.000 0.363 28 H C -1.327 174.014 175.328 0.023 0.000 1.203 28 H CA -1.276 54.784 56.048 0.021 0.000 1.169 28 H CB 2.354 32.129 29.762 0.021 0.000 1.851 28 H HN -0.504 7.775 8.280 0.035 0.021 0.546 29 E N 3.677 123.971 120.200 0.157 0.000 1.985 29 E HA -0.034 nan 4.350 nan 0.000 0.268 29 E C -0.741 175.911 176.600 0.086 0.000 1.219 29 E CA 0.450 56.906 56.400 0.093 0.000 0.942 29 E CB -0.422 29.320 29.700 0.070 0.000 1.045 29 E HN 0.202 8.667 8.360 0.176 0.000 0.413 30 M N 4.662 124.310 119.600 0.081 0.000 2.472 30 M HA 0.110 nan 4.480 nan 0.000 0.331 30 M C -0.523 175.810 176.300 0.056 0.000 1.170 30 M CA -0.773 54.567 55.300 0.067 0.000 1.009 30 M CB 2.088 34.734 32.600 0.075 0.000 1.672 30 M HN -0.258 8.081 8.290 0.081 0.000 0.453 31 D N 2.389 122.817 120.400 0.047 0.000 2.372 31 D HA 0.073 nan 4.640 nan 0.000 0.243 31 D C 0.649 176.979 176.300 0.050 0.000 1.121 31 D CA 0.412 54.437 54.000 0.043 0.000 0.898 31 D CB 0.957 41.778 40.800 0.035 0.000 1.202 31 D HN 0.079 8.476 8.370 0.044 0.000 0.428 32 N N 2.423 121.153 118.700 0.050 0.000 2.272 32 N HA -0.380 nan 4.740 nan 0.000 0.185 32 N C 1.743 177.288 175.510 0.058 0.000 1.014 32 N CA 3.247 56.332 53.050 0.058 0.000 0.870 32 N CB -0.215 38.305 38.487 0.055 0.000 0.975 32 N HN 0.572 8.979 8.380 0.045 0.000 0.433 33 E N -1.863 118.366 120.200 0.048 0.000 2.051 33 E HA -0.316 nan 4.350 nan 0.000 0.192 33 E C 2.231 178.863 176.600 0.052 0.000 0.991 33 E CA 3.933 60.359 56.400 0.044 0.000 0.799 33 E CB -0.461 29.258 29.700 0.031 0.000 0.748 33 E HN 0.625 8.981 8.360 0.042 0.029 0.449 34 T N -2.745 111.839 114.554 0.050 0.000 2.821 34 T HA -0.134 nan 4.350 nan 0.000 0.267 34 T C 2.137 176.878 174.700 0.068 0.000 1.046 34 T CA 3.304 65.435 62.100 0.052 0.000 1.139 34 T CB -0.710 68.184 68.868 0.044 0.000 0.871 34 T HN -0.385 7.794 8.240 0.046 0.088 0.454 35 R N 1.620 122.165 120.500 0.075 0.000 2.073 35 R HA -0.357 nan 4.340 nan 0.000 0.234 35 R C 2.168 178.529 176.300 0.102 0.000 1.134 35 R CA 3.811 59.966 56.100 0.092 0.000 0.952 35 R CB -0.186 30.170 30.300 0.092 0.000 0.850 35 R HN -0.119 8.192 8.270 0.069 0.000 0.433 36 K N -0.456 120.000 120.400 0.094 0.000 2.032 36 K HA -0.381 nan 4.320 nan 0.000 0.209 36 K C 2.514 179.171 176.600 0.096 0.000 1.048 36 K CA 3.469 59.814 56.287 0.097 0.000 0.927 36 K CB -0.260 32.294 32.500 0.089 0.000 0.712 36 K HN 0.214 8.516 8.250 0.085 0.000 0.441 37 S N -0.011 115.746 115.700 0.094 0.000 2.382 37 S HA -0.309 nan 4.470 nan 0.000 0.228 37 S C 2.311 176.946 174.600 0.059 0.000 1.027 37 S CA 3.188 61.443 58.200 0.091 0.000 0.991 37 S CB -0.267 62.982 63.200 0.081 0.000 0.823 37 S HN -0.253 8.109 8.310 0.086 0.000 0.469 38 L N 2.224 123.493 121.223 0.078 0.000 2.017 38 L HA -0.337 nan 4.340 nan 0.000 0.208 38 L C 2.137 179.113 176.870 0.177 0.000 1.073 38 L CA 3.037 57.938 54.840 0.101 0.000 0.745 38 L CB -0.318 41.826 42.059 0.142 0.000 0.894 38 L HN -0.170 8.110 8.230 0.083 0.000 0.432 39 I N -1.023 119.651 120.570 0.173 0.000 2.163 39 I HA -0.634 nan 4.170 nan 0.000 0.243 39 I C 1.686 177.854 176.117 0.085 0.000 1.085 39 I CA 4.182 65.587 61.300 0.175 0.000 1.347 39 I CB -0.496 37.589 38.000 0.142 0.000 1.044 39 I HN 0.283 8.578 8.210 0.142 0.000 0.408 40 A N -1.385 121.439 122.820 0.005 0.000 1.940 40 A HA -0.311 nan 4.320 nan 0.000 0.219 40 A C 2.129 179.638 177.584 -0.126 0.000 1.176 40 A CA 3.402 55.371 52.037 -0.114 0.000 0.631 40 A CB -1.095 17.791 19.000 -0.189 0.000 0.814 40 A HN 0.503 8.672 8.150 0.032 0.000 0.446 41 G N -1.792 106.955 108.800 -0.088 0.000 2.433 41 G HA2 -0.350 nan 3.960 nan 0.000 0.216 41 G HA3 -0.350 nan 3.960 nan 0.000 0.216 41 G C 1.362 176.171 174.900 -0.151 0.000 1.186 41 G CA 2.091 47.105 45.100 -0.143 0.000 0.779 41 G HN -0.109 8.052 8.290 -0.043 0.103 0.543 42 H N 2.772 121.827 119.070 -0.024 0.000 2.387 42 H HA -0.206 nan 4.556 nan 0.000 0.299 42 H C 2.620 177.935 175.328 -0.021 0.000 1.090 42 H CA 3.907 59.949 56.048 -0.011 0.000 1.332 42 H CB -0.019 29.750 29.762 0.011 0.000 1.386 42 H HN -0.213 8.055 8.280 -0.020 0.000 0.516 43 M N -1.310 118.331 119.600 0.069 0.000 2.117 43 M HA -0.277 nan 4.480 nan 0.000 0.262 43 M C 2.336 178.622 176.300 -0.024 0.000 1.065 43 M CA 2.066 57.370 55.300 0.007 0.000 1.114 43 M CB -1.477 31.090 32.600 -0.056 0.000 1.361 43 M HN 0.426 8.758 8.290 0.070 0.000 0.408 44 T N 2.820 117.337 114.554 -0.061 0.000 2.684 44 T HA -0.385 nan 4.350 nan 0.000 0.267 44 T C 2.259 176.937 174.700 -0.038 0.000 1.036 44 T CA 5.305 67.364 62.100 -0.067 0.000 1.148 44 T CB -0.762 68.049 68.868 -0.095 0.000 0.863 44 T HN 0.130 8.320 8.240 -0.083 0.000 0.436 45 E N 0.930 121.111 120.200 -0.032 0.000 2.077 45 E HA -0.306 nan 4.350 nan 0.000 0.193 45 E C 2.299 178.903 176.600 0.006 0.000 0.989 45 E CA 2.849 59.241 56.400 -0.014 0.000 0.800 45 E CB -0.692 29.001 29.700 -0.012 0.000 0.746 45 E HN -0.418 7.915 8.360 -0.045 0.000 0.452 46 I N 0.455 121.038 120.570 0.021 0.000 2.163 46 I HA -0.572 nan 4.170 nan 0.000 0.243 46 I C 2.175 178.301 176.117 0.014 0.000 1.085 46 I CA 3.939 65.255 61.300 0.027 0.000 1.347 46 I CB -0.207 37.818 38.000 0.041 0.000 1.044 46 I HN -0.045 8.116 8.210 0.030 0.067 0.408 47 M N -1.829 117.773 119.600 0.004 0.000 2.149 47 M HA -0.542 nan 4.480 nan 0.000 0.261 47 M C 2.389 178.689 176.300 -0.001 0.000 1.064 47 M CA 4.276 59.576 55.300 -0.001 0.000 1.102 47 M CB -0.379 32.214 32.600 -0.012 0.000 1.369 47 M HN 0.090 8.379 8.290 -0.000 0.000 0.408 48 Q N -0.809 118.988 119.800 -0.005 0.000 2.119 48 Q HA -0.246 nan 4.340 nan 0.000 0.201 48 Q C 3.316 179.316 176.000 0.001 0.000 0.972 48 Q CA 2.900 58.700 55.803 -0.005 0.000 0.847 48 Q CB -0.075 28.658 28.738 -0.009 0.000 0.903 48 Q HN -0.204 7.984 8.270 -0.009 0.076 0.433 49 L N -0.056 121.170 121.223 0.005 0.000 2.191 49 L HA -0.290 nan 4.340 nan 0.000 0.212 49 L C 1.495 178.371 176.870 0.009 0.000 1.103 49 L CA 2.831 57.676 54.840 0.008 0.000 0.769 49 L CB -0.026 42.041 42.059 0.013 0.000 0.908 49 L HN 0.064 8.214 8.230 0.005 0.083 0.438 50 L N -4.910 116.318 121.223 0.010 0.000 2.599 50 L HA -0.057 nan 4.340 nan 0.000 0.230 50 L C -0.122 176.753 176.870 0.007 0.000 1.141 50 L CA 0.189 55.035 54.840 0.011 0.000 0.877 50 L CB 0.047 42.114 42.059 0.013 0.000 1.009 50 L HN -0.437 7.676 8.230 0.009 0.123 0.447 51 N N -3.768 114.934 118.700 0.005 0.000 2.818 51 N HA -0.326 nan 4.740 nan 0.000 0.250 51 N C -0.583 174.928 175.510 0.002 0.000 1.108 51 N CA 1.150 54.202 53.050 0.003 0.000 0.745 51 N CB -1.545 36.944 38.487 0.004 0.000 1.104 51 N HN -0.137 8.020 8.380 0.004 0.226 0.557 52 L N -0.536 120.688 121.223 0.001 0.000 2.380 52 L HA 0.038 nan 4.340 nan 0.000 0.273 52 L C 0.099 176.967 176.870 -0.003 0.000 1.138 52 L CA -0.080 54.760 54.840 -0.000 0.000 0.832 52 L CB 0.476 42.534 42.059 -0.001 0.000 1.124 52 L HN -0.483 7.721 8.230 0.001 0.027 0.454 53 D N 3.471 123.870 120.400 -0.002 0.000 2.435 53 D HA -0.004 nan 4.640 nan 0.000 0.230 53 D C 0.814 177.112 176.300 -0.003 0.000 1.215 53 D CA -0.754 53.245 54.000 -0.002 0.000 0.947 53 D CB -0.523 40.276 40.800 -0.001 0.000 1.048 53 D HN 0.261 8.631 8.370 -0.001 0.000 0.512 54 L N 4.850 126.069 121.223 -0.006 0.000 2.549 54 L HA -0.205 nan 4.340 nan 0.000 0.230 54 L C 0.497 177.366 176.870 -0.002 0.000 1.162 54 L CA 1.529 56.365 54.840 -0.007 0.000 0.834 54 L CB -0.654 41.397 42.059 -0.014 0.000 0.947 54 L HN -0.090 8.135 8.230 -0.007 0.000 0.452 55 A N -1.966 120.853 122.820 -0.001 0.000 2.119 55 A HA -0.091 nan 4.320 nan 0.000 0.216 55 A C 0.302 177.887 177.584 0.002 0.000 1.152 55 A CA 0.159 52.197 52.037 0.001 0.000 0.708 55 A CB 0.424 19.425 19.000 0.000 0.000 0.805 55 A HN -0.602 7.704 8.150 -0.002 -0.158 0.460 56 D N -0.144 120.256 120.400 0.001 0.000 2.425 56 D HA -0.130 nan 4.640 nan 0.000 0.247 56 D C 1.129 177.431 176.300 0.003 0.000 1.147 56 D CA 0.609 54.610 54.000 0.001 0.000 0.879 56 D CB 1.610 42.410 40.800 0.000 0.000 1.179 56 D HN -0.680 7.649 8.370 0.000 0.040 0.456 57 D N 6.307 126.708 120.400 0.003 0.000 2.158 57 D HA -0.390 nan 4.640 nan 0.000 0.197 57 D C 1.607 177.909 176.300 0.004 0.000 0.995 57 D CA 3.385 57.387 54.000 0.004 0.000 0.846 57 D CB -0.385 40.416 40.800 0.002 0.000 0.941 57 D HN 0.435 8.806 8.370 0.002 0.000 0.456 58 S N -0.516 115.185 115.700 0.002 0.000 2.387 58 S HA -0.152 nan 4.470 nan 0.000 0.226 58 S C 1.813 176.413 174.600 0.001 0.000 1.026 58 S CA 2.725 60.925 58.200 0.001 0.000 0.972 58 S CB 0.186 63.385 63.200 -0.001 0.000 0.814 58 S HN -0.590 7.870 8.310 0.001 -0.150 0.477 59 L N 0.440 121.664 121.223 0.001 0.000 2.307 59 L HA -0.102 nan 4.340 nan 0.000 0.211 59 L C 2.336 179.207 176.870 0.001 0.000 1.099 59 L CA 1.336 56.175 54.840 -0.002 0.000 0.816 59 L CB -0.096 41.961 42.059 -0.004 0.000 0.952 59 L HN -0.607 7.769 8.230 0.001 -0.145 0.455 60 M N 1.094 120.698 119.600 0.008 0.000 2.113 60 M HA -0.523 nan 4.480 nan 0.000 0.255 60 M C 1.114 177.439 176.300 0.041 0.000 1.073 60 M CA 4.015 59.326 55.300 0.019 0.000 1.091 60 M CB 0.027 32.641 32.600 0.022 0.000 1.309 60 M HN 0.142 8.436 8.290 0.007 0.000 0.407 61 E N -5.198 115.034 120.200 0.052 0.000 2.489 61 E HA 0.016 nan 4.350 nan 0.000 0.193 61 E C 1.483 178.122 176.600 0.065 0.000 1.057 61 E CA 0.625 57.086 56.400 0.101 0.000 0.866 61 E CB -0.072 29.671 29.700 0.072 0.000 0.916 61 E HN 0.205 8.586 8.360 0.034 0.000 0.500 62 T N 3.221 117.781 114.554 0.011 0.000 2.635 62 T HA -0.153 nan 4.350 nan 0.000 0.267 62 T C -0.666 174.001 174.700 -0.055 0.000 1.040 62 T CA 6.675 68.763 62.100 -0.019 0.000 1.156 62 T CB -2.349 66.504 68.868 -0.024 0.000 0.863 62 T HN -0.100 7.976 8.240 0.007 0.167 0.430 63 P HA -0.241 nan 4.420 nan 0.000 0.216 63 P C 1.890 179.073 177.300 -0.195 0.000 1.150 63 P CA 3.695 66.687 63.100 -0.181 0.000 0.843 63 P CB -0.211 31.332 31.700 -0.262 0.000 0.787 64 H N -2.330 116.713 119.070 -0.045 0.000 2.333 64 H HA -0.159 nan 4.556 nan 0.000 0.302 64 H C 2.601 177.896 175.328 -0.054 0.000 1.075 64 H CA 4.121 60.145 56.048 -0.041 0.000 1.348 64 H CB -0.050 29.696 29.762 -0.027 0.000 1.393 64 H HN -0.717 7.478 8.280 -0.112 0.018 0.509 65 R N -0.098 120.442 120.500 0.065 0.000 2.083 65 R HA -0.405 nan 4.340 nan 0.000 0.237 65 R C 2.555 178.820 176.300 -0.058 0.000 1.137 65 R CA 3.888 59.990 56.100 0.005 0.000 0.951 65 R CB -0.226 30.072 30.300 -0.004 0.000 0.851 65 R HN -0.037 8.282 8.270 0.080 0.000 0.434 66 I N -0.948 119.548 120.570 -0.122 0.000 2.179 66 I HA -0.493 nan 4.170 nan 0.000 0.242 66 I C 1.427 177.315 176.117 -0.381 0.000 1.088 66 I CA 3.738 64.870 61.300 -0.281 0.000 1.357 66 I CB -0.357 37.440 38.000 -0.339 0.000 1.051 66 I HN 0.352 8.503 8.210 -0.098 0.000 0.409 67 A N -0.754 121.928 122.820 -0.229 0.000 1.883 67 A HA -0.413 nan 4.320 nan 0.000 0.217 67 A C 1.617 179.202 177.584 0.003 0.000 1.186 67 A CA 3.458 55.429 52.037 -0.110 0.000 0.624 67 A CB -1.062 17.928 19.000 -0.017 0.000 0.822 67 A HN -0.240 7.808 8.150 -0.170 0.000 0.444 68 K N -1.375 119.031 120.400 0.010 0.000 2.057 68 K HA -0.306 nan 4.320 nan 0.000 0.206 68 K C 1.985 178.609 176.600 0.039 0.000 1.050 68 K CA 2.922 59.231 56.287 0.036 0.000 0.935 68 K CB -0.017 32.498 32.500 0.025 0.000 0.715 68 K HN -0.146 8.105 8.250 0.001 0.000 0.439 69 M N 0.320 119.927 119.600 0.012 0.000 2.080 69 M HA -0.474 nan 4.480 nan 0.000 0.260 69 M C 2.189 178.549 176.300 0.100 0.000 1.068 69 M CA 3.811 59.124 55.300 0.021 0.000 1.109 69 M CB 0.040 32.640 32.600 -0.001 0.000 1.342 69 M HN -0.154 8.120 8.290 -0.026 0.000 0.405 70 Y N -2.616 117.662 120.300 -0.037 0.000 2.070 70 Y HA -0.399 nan 4.550 nan 0.000 0.279 70 Y C 2.779 178.766 175.900 0.145 0.000 1.134 70 Y CA 1.765 59.909 58.100 0.073 0.000 1.113 70 Y CB -1.176 37.469 38.460 0.308 0.000 0.981 70 Y HN -0.176 8.225 8.280 0.201 0.000 0.487 71 V N -1.092 119.006 119.914 0.308 0.000 2.261 71 V HA -0.404 nan 4.120 nan 0.000 0.246 71 V C 1.895 178.054 176.094 0.109 0.000 1.047 71 V CA 3.519 65.934 62.300 0.191 0.000 1.015 71 V CB -0.707 31.205 31.823 0.149 0.000 0.642 71 V HN -0.435 7.934 8.190 0.299 0.000 0.446 72 D N -4.050 116.395 120.400 0.075 0.000 2.240 72 D HA 0.046 nan 4.640 nan 0.000 0.206 72 D C 1.142 177.442 176.300 -0.000 0.000 0.963 72 D CA 2.359 56.379 54.000 0.034 0.000 0.863 72 D CB 0.565 41.379 40.800 0.024 0.000 0.973 72 D HN 0.186 8.501 8.370 0.083 0.105 0.501 73 E N -0.948 119.238 120.200 -0.023 0.000 2.587 73 E HA 0.130 nan 4.350 nan 0.000 0.260 73 E C 2.549 179.055 176.600 -0.157 0.000 0.928 73 E CA 0.955 57.309 56.400 -0.076 0.000 1.084 73 E CB 1.268 30.923 29.700 -0.076 0.000 2.100 73 E HN -0.491 7.765 8.360 -0.000 0.103 0.551 74 I N -2.661 117.743 120.570 -0.276 0.000 2.502 74 I HA -0.338 nan 4.170 nan 0.000 0.258 74 I C 0.322 176.094 176.117 -0.574 0.000 1.172 74 I CA 3.045 64.048 61.300 -0.496 0.000 1.430 74 I CB 0.162 37.728 38.000 -0.723 0.000 1.086 74 I HN -0.314 7.754 8.210 -0.237 0.000 0.440 75 F N -3.918 115.941 119.950 -0.152 0.000 2.698 75 F HA 0.388 nan 4.527 nan 0.000 0.304 75 F C 0.865 176.561 175.800 -0.174 0.000 1.108 75 F CA -2.692 55.188 58.000 -0.200 0.000 1.263 75 F CB -0.150 38.727 39.000 -0.206 0.000 1.013 75 F HN -0.647 7.492 8.300 -0.221 0.029 0.532 76 S N 2.763 118.443 115.700 -0.033 0.000 2.442 76 S HA -0.254 nan 4.470 nan 0.000 0.236 76 S C 2.528 177.025 174.600 -0.172 0.000 1.007 76 S CA 3.335 61.503 58.200 -0.053 0.000 0.965 76 S CB -0.462 62.716 63.200 -0.036 0.000 0.773 76 S HN 0.271 8.375 8.310 -0.080 0.158 0.504 77 G N 2.015 110.587 108.800 -0.379 0.000 2.498 77 G HA2 -0.194 nan 3.960 nan 0.000 0.219 77 G HA3 -0.194 nan 3.960 nan 0.000 0.219 77 G C 0.041 174.419 174.900 -0.870 0.000 1.119 77 G CA 1.518 46.015 45.100 -1.005 0.000 0.766 77 G HN 0.129 8.209 8.290 -0.292 0.035 0.552 78 L N -2.321 118.678 121.223 -0.373 0.000 2.376 78 L HA -0.200 nan 4.340 nan 0.000 0.219 78 L C -0.187 176.602 176.870 -0.134 0.000 1.133 78 L CA 0.912 55.619 54.840 -0.221 0.000 0.816 78 L CB 0.034 42.032 42.059 -0.100 0.000 0.933 78 L HN -0.663 7.267 8.230 -0.238 0.157 0.449 79 D N -1.485 118.861 120.400 -0.091 0.000 2.392 79 D HA 0.151 nan 4.640 nan 0.000 0.228 79 D C -0.140 176.237 176.300 0.128 0.000 1.074 79 D CA -1.832 52.193 54.000 0.041 0.000 0.838 79 D CB 0.582 41.417 40.800 0.058 0.000 1.067 79 D HN -0.612 7.527 8.370 -0.125 0.156 0.511 80 Y N 5.155 125.554 120.300 0.165 0.000 2.716 80 Y HA -0.338 nan 4.550 nan 0.000 0.302 80 Y C 0.950 176.905 175.900 0.090 0.000 1.160 80 Y CA 2.075 60.277 58.100 0.170 0.000 1.362 80 Y CB -0.664 37.781 38.460 -0.024 0.000 0.988 80 Y HN 0.548 9.037 8.280 0.348 0.000 0.546 81 A N -0.466 122.465 122.820 0.186 0.000 2.168 81 A HA -0.148 nan 4.320 nan 0.000 0.215 81 A C 0.754 178.401 177.584 0.105 0.000 1.152 81 A CA 1.984 54.091 52.037 0.117 0.000 0.716 81 A CB -0.862 18.188 19.000 0.084 0.000 0.794 81 A HN -0.226 8.246 8.150 0.174 -0.217 0.465 82 N N -3.092 115.694 118.700 0.144 0.000 2.230 82 N HA 0.106 nan 4.740 nan 0.000 0.202 82 N C -1.058 174.461 175.510 0.015 0.000 1.119 82 N CA -0.552 52.570 53.050 0.120 0.000 0.851 82 N CB 0.937 39.531 38.487 0.177 0.000 0.990 82 N HN -0.225 8.119 8.380 0.204 0.158 0.497 83 F N 4.859 124.622 119.950 -0.311 0.000 2.578 83 F HA -0.021 nan 4.527 nan 0.000 0.376 83 F C -1.229 174.356 175.800 -0.359 0.000 1.085 83 F CA -2.193 55.368 58.000 -0.731 0.000 1.260 83 F CB 0.545 39.193 39.000 -0.587 0.000 1.095 83 F HN -0.503 7.682 8.300 0.106 0.179 0.573 84 P HA 0.002 nan 4.420 nan 0.000 0.270 84 P C -1.952 175.235 177.300 -0.189 0.000 1.223 84 P CA -0.532 62.332 63.100 -0.394 0.000 0.785 84 P CB 0.746 32.169 31.700 -0.462 0.000 0.923 85 K N -0.346 119.999 120.400 -0.091 0.000 2.297 85 K HA 0.067 nan 4.320 nan 0.000 0.286 85 K C -0.604 175.979 176.600 -0.027 0.000 1.053 85 K CA -0.417 55.859 56.287 -0.018 0.000 0.940 85 K CB 0.664 33.156 32.500 -0.013 0.000 1.019 85 K HN 0.154 8.344 8.250 -0.099 0.000 0.475 86 I N 3.690 124.270 120.570 0.017 0.000 2.342 86 I HA 0.061 nan 4.170 nan 0.000 0.291 86 I C -0.799 175.324 176.117 0.010 0.000 1.010 86 I CA -0.818 60.489 61.300 0.011 0.000 1.308 86 I CB 1.129 39.164 38.000 0.058 0.000 1.400 86 I HN 0.321 8.565 8.210 0.057 0.000 0.488 87 T N 5.845 120.399 114.554 -0.001 0.000 2.786 87 T HA 0.360 nan 4.350 nan 0.000 0.283 87 T C -1.494 173.211 174.700 0.008 0.000 0.992 87 T CA -1.233 60.870 62.100 0.005 0.000 0.954 87 T CB 1.013 69.882 68.868 0.002 0.000 0.934 87 T HN 0.189 8.423 8.240 -0.011 0.000 0.440 88 L N 4.417 125.648 121.223 0.014 0.000 2.365 88 L HA 0.930 nan 4.340 nan 0.000 0.273 88 L C -0.598 176.287 176.870 0.025 0.000 1.000 88 L CA -1.100 53.752 54.840 0.020 0.000 0.819 88 L CB 2.343 44.412 42.059 0.018 0.000 1.284 88 L HN 0.219 8.458 8.230 0.014 0.000 0.418 89 I N -1.332 119.259 120.570 0.034 0.000 2.648 89 I HA 0.461 nan 4.170 nan 0.000 0.304 89 I C -1.173 174.966 176.117 0.038 0.000 1.009 89 I CA -2.063 59.257 61.300 0.032 0.000 1.114 89 I CB 3.422 41.441 38.000 0.032 0.000 1.293 89 I HN 0.862 9.098 8.210 0.043 0.000 0.449 90 E N 3.124 123.343 120.200 0.031 0.000 2.376 90 E HA -0.208 nan 4.350 nan 0.000 0.266 90 E C -0.135 176.485 176.600 0.035 0.000 1.009 90 E CA 0.302 56.721 56.400 0.031 0.000 0.902 90 E CB 0.680 30.394 29.700 0.023 0.000 0.972 90 E HN 0.393 8.768 8.360 0.026 0.000 0.439 91 N N 8.244 126.967 118.700 0.040 0.000 3.127 91 N HA -0.071 nan 4.740 nan 0.000 0.317 91 N C 0.502 176.028 175.510 0.027 0.000 1.242 91 N CA -1.015 52.059 53.050 0.040 0.000 1.203 91 N CB -1.263 37.253 38.487 0.048 0.000 1.462 91 N HN 0.335 8.739 8.380 0.041 0.000 0.546 92 K N 2.105 122.519 120.400 0.023 0.000 2.288 92 K HA -0.203 nan 4.320 nan 0.000 0.201 92 K C 0.822 177.430 176.600 0.014 0.000 1.048 92 K CA 2.640 58.937 56.287 0.017 0.000 0.956 92 K CB -0.143 32.366 32.500 0.015 0.000 0.746 92 K HN 0.230 8.428 8.250 0.025 0.067 0.461 93 M N -3.354 116.255 119.600 0.015 0.000 2.549 93 M HA -0.111 nan 4.480 nan 0.000 0.260 93 M C -0.612 175.692 176.300 0.007 0.000 1.076 93 M CA 0.123 55.429 55.300 0.010 0.000 1.090 93 M CB -0.150 32.456 32.600 0.011 0.000 1.418 93 M HN -0.527 7.737 8.290 0.019 0.038 0.486 94 K N -3.627 116.779 120.400 0.009 0.000 3.257 94 K HA -0.399 nan 4.320 nan 0.000 0.270 94 K C -0.645 175.955 176.600 -0.001 0.000 0.984 94 K CA 0.005 56.296 56.287 0.006 0.000 0.739 94 K CB -2.626 29.876 32.500 0.004 0.000 1.351 94 K HN -0.516 7.626 8.250 0.013 0.115 0.463 95 V N -0.397 119.515 119.914 -0.003 0.000 2.470 95 V HA -0.088 nan 4.120 nan 0.000 0.276 95 V C -0.202 175.878 176.094 -0.023 0.000 1.040 95 V CA 1.200 63.490 62.300 -0.018 0.000 1.008 95 V CB 0.083 31.887 31.823 -0.031 0.000 0.990 95 V HN -0.318 8.190 8.190 0.004 -0.316 0.477 96 D N 3.853 124.237 120.400 -0.027 0.000 2.500 96 D HA 0.003 nan 4.640 nan 0.000 0.217 96 D C -0.344 175.931 176.300 -0.042 0.000 1.159 96 D CA 0.071 54.053 54.000 -0.029 0.000 0.828 96 D CB 0.792 41.578 40.800 -0.022 0.000 1.039 96 D HN 0.343 8.698 8.370 -0.025 0.000 0.512 97 E N 0.279 120.452 120.200 -0.045 0.000 2.227 97 E HA 0.111 nan 4.350 nan 0.000 0.268 97 E C -0.844 175.721 176.600 -0.059 0.000 0.990 97 E CA -1.252 55.122 56.400 -0.042 0.000 0.856 97 E CB 1.308 30.993 29.700 -0.026 0.000 1.159 97 E HN -0.364 7.969 8.360 -0.044 0.000 0.401 98 M N -1.751 117.837 119.600 -0.020 0.000 2.248 98 M HA 0.194 nan 4.480 nan 0.000 0.337 98 M C -0.470 175.794 176.300 -0.060 0.000 1.121 98 M CA 0.510 55.809 55.300 -0.001 0.000 1.155 98 M CB 0.814 33.549 32.600 0.225 0.000 1.514 98 M HN -0.030 8.259 8.290 -0.002 0.000 0.452 99 V N 3.864 123.655 119.914 -0.206 0.000 2.398 99 V HA 0.302 nan 4.120 nan 0.000 0.286 99 V C -0.979 175.098 176.094 -0.029 0.000 1.026 99 V CA -0.537 61.660 62.300 -0.172 0.000 0.868 99 V CB 0.810 32.423 31.823 -0.351 0.000 0.982 99 V HN 0.724 8.697 8.190 -0.363 0.000 0.443 100 T N 8.218 122.802 114.554 0.051 0.000 2.792 100 T HA 0.481 nan 4.350 nan 0.000 0.280 100 T C -0.928 173.821 174.700 0.081 0.000 0.990 100 T CA -0.734 61.431 62.100 0.108 0.000 0.960 100 T CB 1.027 69.975 68.868 0.135 0.000 0.939 100 T HN 0.203 8.465 8.240 0.036 0.000 0.439 101 V N 8.589 128.560 119.914 0.094 0.000 2.334 101 V HA 0.391 nan 4.120 nan 0.000 0.281 101 V C -1.506 174.607 176.094 0.031 0.000 1.016 101 V CA -1.049 61.285 62.300 0.056 0.000 0.832 101 V CB 0.757 32.622 31.823 0.071 0.000 0.999 101 V HN 1.117 9.381 8.190 0.123 0.000 0.439 102 R N 4.769 125.253 120.500 -0.026 0.000 2.758 102 R HA 0.480 nan 4.340 nan 0.000 0.265 102 R C -0.373 175.868 176.300 -0.099 0.000 1.016 102 R CA -1.273 54.777 56.100 -0.083 0.000 1.040 102 R CB 1.722 31.901 30.300 -0.202 0.000 1.152 102 R HN 0.285 8.533 8.270 -0.036 0.000 0.503 103 D N -2.424 117.915 120.400 -0.102 0.000 2.723 103 D HA -0.362 nan 4.640 nan 0.000 0.236 103 D C -0.306 175.972 176.300 -0.036 0.000 1.138 103 D CA 1.487 55.443 54.000 -0.073 0.000 0.676 103 D CB -1.507 39.229 40.800 -0.105 0.000 1.069 103 D HN 0.212 8.523 8.370 -0.099 0.000 0.430 104 I N -0.636 119.923 120.570 -0.017 0.000 2.517 104 I HA -0.079 nan 4.170 nan 0.000 0.285 104 I C 0.355 176.470 176.117 -0.004 0.000 1.106 104 I CA 0.494 61.791 61.300 -0.006 0.000 1.402 104 I CB 0.438 38.442 38.000 0.007 0.000 1.399 104 I HN -0.054 8.149 8.210 -0.013 0.000 0.535 105 T N 9.281 123.831 114.554 -0.006 0.000 2.902 105 T HA 0.089 nan 4.350 nan 0.000 0.301 105 T C -0.901 173.795 174.700 -0.007 0.000 1.012 105 T CA 0.946 63.042 62.100 -0.006 0.000 1.151 105 T CB -0.233 68.629 68.868 -0.010 0.000 0.946 105 T HN 0.330 8.565 8.240 -0.009 0.000 0.542 106 L N 7.569 128.788 121.223 -0.007 0.000 2.476 106 L HA 0.511 nan 4.340 nan 0.000 0.269 106 L C -2.428 174.429 176.870 -0.023 0.000 0.965 106 L CA -0.144 54.689 54.840 -0.012 0.000 0.845 106 L CB 3.876 45.934 42.059 -0.002 0.000 1.259 106 L HN 0.369 8.597 8.230 -0.004 0.000 0.403 107 T N 1.652 116.183 114.554 -0.038 0.000 2.840 107 T HA 0.598 nan 4.350 nan 0.000 0.287 107 T C -1.381 173.274 174.700 -0.075 0.000 0.991 107 T CA -1.742 60.327 62.100 -0.052 0.000 0.964 107 T CB 1.333 70.166 68.868 -0.058 0.000 0.954 107 T HN 0.091 8.307 8.240 -0.041 0.000 0.438 108 S N 3.455 119.105 115.700 -0.083 0.000 2.900 108 S HA 0.653 nan 4.470 nan 0.000 0.320 108 S C -1.791 172.746 174.600 -0.105 0.000 1.130 108 S CA -2.021 56.122 58.200 -0.096 0.000 0.863 108 S CB 2.690 65.846 63.200 -0.074 0.000 1.295 108 S HN 0.707 8.861 8.310 -0.078 0.109 0.596 109 T N 2.682 117.179 114.554 -0.095 0.000 2.879 109 T HA 0.547 nan 4.350 nan 0.000 0.290 109 T C -1.168 173.512 174.700 -0.033 0.000 0.993 109 T CA -0.088 61.964 62.100 -0.080 0.000 0.975 109 T CB 1.998 70.779 68.868 -0.145 0.000 0.981 109 T HN -0.126 8.066 8.240 -0.080 0.000 0.439 110 c N 6.102 124.726 118.600 0.039 0.000 2.520 110 c HA 0.422 nan 4.570 nan 0.000 0.369 110 c C 1.537 175.714 174.090 0.145 0.000 1.244 110 c CA -2.409 53.973 56.329 0.089 0.000 1.677 110 c CB -1.467 41.165 42.510 0.203 0.000 2.324 110 c HN 1.012 9.278 8.230 0.059 0.000 0.557 111 E N 6.130 126.375 120.200 0.075 0.000 2.396 111 E HA -0.472 nan 4.350 nan 0.000 0.200 111 E C 0.270 177.065 176.600 0.326 0.000 1.023 111 E CA 2.482 59.025 56.400 0.239 0.000 0.857 111 E CB -0.428 29.345 29.700 0.121 0.000 0.775 111 E HN 0.508 8.859 8.360 -0.015 0.000 0.525 112 H N -2.806 116.343 119.070 0.131 0.000 2.512 112 H HA -0.023 nan 4.556 nan 0.000 0.279 112 H C 0.541 175.694 175.328 -0.291 0.000 0.999 112 H CA 1.167 57.161 56.048 -0.090 0.000 1.283 112 H CB 0.686 30.374 29.762 -0.122 0.000 1.421 112 H HN -0.047 8.203 8.280 0.076 0.076 0.554 113 H N -5.128 114.126 119.070 0.307 0.000 3.650 113 H HA 0.029 nan 4.556 nan 0.000 0.260 113 H C -0.759 174.777 175.328 0.347 0.000 1.194 113 H CA -0.555 55.633 56.048 0.234 0.000 1.135 113 H CB 1.837 31.715 29.762 0.193 0.000 1.612 113 H HN -0.551 7.940 8.280 0.398 0.028 0.703 114 F N -2.347 117.714 119.950 0.184 0.000 3.027 114 F HA -0.445 nan 4.527 nan 0.000 0.276 114 F C -1.079 174.816 175.800 0.158 0.000 0.967 114 F CA 1.087 59.183 58.000 0.160 0.000 0.929 114 F CB -2.427 36.660 39.000 0.146 0.000 0.873 114 F HN -0.131 8.577 8.300 0.680 0.000 0.787 115 V N -0.668 119.411 119.914 0.276 0.000 2.919 115 V HA 0.269 nan 4.120 nan 0.000 0.316 115 V C -0.597 175.568 176.094 0.118 0.000 1.077 115 V CA -1.630 60.783 62.300 0.188 0.000 0.977 115 V CB 3.933 35.885 31.823 0.215 0.000 1.039 115 V HN -0.603 7.765 8.190 0.296 0.000 0.441 116 T N 5.951 120.553 114.554 0.080 0.000 2.934 116 T HA 0.055 nan 4.350 nan 0.000 0.306 116 T C -0.733 174.051 174.700 0.139 0.000 1.042 116 T CA 1.913 64.044 62.100 0.053 0.000 1.145 116 T CB -0.184 68.652 68.868 -0.053 0.000 0.982 116 T HN 0.169 8.441 8.240 0.053 0.000 0.544 117 I N 6.423 126.998 120.570 0.007 0.000 2.410 117 I HA 0.436 nan 4.170 nan 0.000 0.286 117 I C -2.405 173.686 176.117 -0.044 0.000 1.009 117 I CA -0.708 60.516 61.300 -0.128 0.000 1.111 117 I CB 2.660 40.487 38.000 -0.287 0.000 1.262 117 I HN 0.505 8.613 8.210 -0.031 0.084 0.443 118 D N 7.922 128.332 120.400 0.017 0.000 2.492 118 D HA 0.769 nan 4.640 nan 0.000 0.248 118 D C -1.749 174.556 176.300 0.009 0.000 1.101 118 D CA -1.526 52.501 54.000 0.045 0.000 0.840 118 D CB 3.272 44.166 40.800 0.157 0.000 1.209 118 D HN 0.476 8.849 8.370 0.004 0.000 0.524 119 G N 3.466 112.266 108.800 -0.001 0.000 2.650 119 G HA2 0.662 nan 3.960 nan 0.000 0.310 119 G HA3 0.662 nan 3.960 nan 0.000 0.310 119 G C -2.987 171.918 174.900 0.008 0.000 1.270 119 G CA 0.338 45.441 45.100 0.005 0.000 0.810 119 G HN 0.693 8.980 8.290 -0.005 0.000 0.493 120 K N -1.943 118.465 120.400 0.013 0.000 2.464 120 K HA 0.794 nan 4.320 nan 0.000 0.253 120 K C -2.296 174.314 176.600 0.016 0.000 0.933 120 K CA -1.342 54.951 56.287 0.010 0.000 0.801 120 K CB 4.988 37.493 32.500 0.007 0.000 1.271 120 K HN 0.676 8.937 8.250 0.017 0.000 0.430 121 A N 2.102 124.933 122.820 0.017 0.000 2.340 121 A HA 0.887 nan 4.320 nan 0.000 0.331 121 A C -1.821 175.783 177.584 0.033 0.000 1.140 121 A CA -1.962 50.093 52.037 0.031 0.000 0.801 121 A CB 2.977 21.998 19.000 0.035 0.000 1.234 121 A HN 0.705 8.755 8.150 0.011 0.106 0.469 122 T N 3.835 118.428 114.554 0.064 0.000 2.809 122 T HA 0.629 nan 4.350 nan 0.000 0.284 122 T C -1.740 173.068 174.700 0.179 0.000 0.992 122 T CA -0.173 61.980 62.100 0.089 0.000 0.957 122 T CB 1.211 70.107 68.868 0.047 0.000 0.942 122 T HN 0.598 8.887 8.240 0.082 0.000 0.439 123 V N 6.793 126.790 119.914 0.140 0.000 2.604 123 V HA 0.978 nan 4.120 nan 0.000 0.305 123 V C -2.319 173.843 176.094 0.113 0.000 1.043 123 V CA -1.782 60.571 62.300 0.088 0.000 0.888 123 V CB 3.179 35.029 31.823 0.046 0.000 0.995 123 V HN 0.827 9.082 8.190 0.109 0.000 0.429 124 A N 5.093 127.886 122.820 -0.045 0.000 2.539 124 A HA 1.118 nan 4.320 nan 0.000 0.296 124 A C -2.998 174.531 177.584 -0.092 0.000 1.073 124 A CA -1.238 50.786 52.037 -0.022 0.000 0.700 124 A CB 3.667 22.678 19.000 0.018 0.000 1.296 124 A HN 0.586 8.586 8.150 -0.250 0.000 0.405 125 Y N -3.588 116.690 120.300 -0.037 0.000 2.624 125 Y HA 0.785 nan 4.550 nan 0.000 0.334 125 Y C -3.063 172.957 175.900 0.200 0.000 1.155 125 Y CA -1.860 56.284 58.100 0.074 0.000 1.046 125 Y CB 2.739 41.205 38.460 0.011 0.000 1.316 125 Y HN 0.494 8.799 8.280 0.042 0.000 0.457 126 I N 1.292 121.986 120.570 0.207 0.000 2.328 126 I HA 0.369 nan 4.170 nan 0.000 0.287 126 I C -2.015 174.145 176.117 0.073 0.000 1.012 126 I CA -3.340 57.970 61.300 0.017 0.000 1.195 126 I CB 0.666 38.687 38.000 0.035 0.000 1.350 126 I HN -0.096 8.364 8.210 0.416 0.000 0.464 127 P HA -0.126 nan 4.420 nan 0.000 0.262 127 P C -1.947 175.417 177.300 0.106 0.000 1.182 127 P CA 0.299 63.480 63.100 0.135 0.000 0.761 127 P CB 0.363 32.085 31.700 0.036 0.000 0.795 128 K N 3.807 124.286 120.400 0.132 0.000 3.623 128 K HA 0.082 nan 4.320 nan 0.000 0.187 128 K C 0.027 176.666 176.600 0.064 0.000 1.136 128 K CA 0.201 56.535 56.287 0.079 0.000 1.555 128 K CB 1.123 33.668 32.500 0.074 0.000 2.144 128 K HN 0.338 8.697 8.250 0.182 0.000 0.483 129 D N -3.027 117.408 120.400 0.059 0.000 2.249 129 D HA 0.185 nan 4.640 nan 0.000 0.205 129 D C -0.330 176.002 176.300 0.053 0.000 0.962 129 D CA 1.956 55.983 54.000 0.046 0.000 0.860 129 D CB 1.574 42.394 40.800 0.034 0.000 0.955 129 D HN 0.168 8.574 8.370 0.060 0.000 0.505 130 S N -3.548 112.195 115.700 0.072 0.000 2.570 130 S HA 0.606 nan 4.470 nan 0.000 0.286 130 S C -1.449 173.228 174.600 0.128 0.000 1.099 130 S CA -1.136 57.110 58.200 0.076 0.000 0.913 130 S CB 3.149 66.379 63.200 0.050 0.000 1.085 130 S HN -0.482 7.878 8.310 0.082 0.000 0.480 131 V N 0.580 120.569 119.914 0.124 0.000 2.483 131 V HA 0.542 nan 4.120 nan 0.000 0.295 131 V C -1.453 174.717 176.094 0.127 0.000 1.035 131 V CA -1.100 61.314 62.300 0.190 0.000 0.896 131 V CB 1.890 33.797 31.823 0.139 0.000 0.986 131 V HN 0.688 8.931 8.190 0.088 0.000 0.447 132 I N 5.661 126.310 120.570 0.131 0.000 2.488 132 I HA 0.498 nan 4.170 nan 0.000 0.299 132 I C -0.435 175.716 176.117 0.057 0.000 0.984 132 I CA -1.984 59.333 61.300 0.028 0.000 1.250 132 I CB 3.337 41.273 38.000 -0.107 0.000 1.389 132 I HN -0.044 8.332 8.210 0.276 0.000 0.488 133 G N 5.262 114.077 108.800 0.026 0.000 2.343 133 G HA2 -0.008 nan 3.960 nan 0.000 0.254 133 G HA3 -0.008 nan 3.960 nan 0.000 0.254 133 G C 0.361 175.277 174.900 0.027 0.000 1.277 133 G CA -0.388 44.728 45.100 0.027 0.000 0.909 133 G HN -0.215 8.081 8.290 0.010 0.000 0.502 134 L N 3.368 124.617 121.223 0.043 0.000 2.021 134 L HA -0.591 nan 4.340 nan 0.000 0.215 134 L C 1.854 178.734 176.870 0.018 0.000 1.074 134 L CA 3.315 58.182 54.840 0.045 0.000 0.760 134 L CB -0.269 41.817 42.059 0.044 0.000 0.889 134 L HN 0.289 8.548 8.230 0.048 0.000 0.433 135 S N -2.686 113.017 115.700 0.004 0.000 2.387 135 S HA -0.375 nan 4.470 nan 0.000 0.230 135 S C 1.982 176.566 174.600 -0.028 0.000 1.035 135 S CA 2.695 60.889 58.200 -0.011 0.000 1.014 135 S CB -0.704 62.487 63.200 -0.015 0.000 0.836 135 S HN 0.014 8.328 8.310 0.007 0.000 0.466 136 K N 1.255 121.635 120.400 -0.033 0.000 2.103 136 K HA -0.265 nan 4.320 nan 0.000 0.207 136 K C 2.252 178.815 176.600 -0.062 0.000 1.048 136 K CA 2.120 58.370 56.287 -0.061 0.000 0.930 136 K CB -0.842 31.624 32.500 -0.057 0.000 0.716 136 K HN -0.498 7.636 8.250 -0.021 0.103 0.444 137 I N -0.157 120.392 120.570 -0.035 0.000 2.179 137 I HA -0.548 nan 4.170 nan 0.000 0.242 137 I C 1.491 177.602 176.117 -0.009 0.000 1.088 137 I CA 3.787 65.074 61.300 -0.022 0.000 1.357 137 I CB -0.491 37.510 38.000 0.001 0.000 1.051 137 I HN -0.368 7.714 8.210 -0.022 0.115 0.409 138 N N -0.320 118.375 118.700 -0.009 0.000 2.104 138 N HA -0.372 nan 4.740 nan 0.000 0.190 138 N C 2.405 177.904 175.510 -0.019 0.000 1.024 138 N CA 3.782 56.827 53.050 -0.007 0.000 0.853 138 N CB -0.206 38.275 38.487 -0.011 0.000 1.008 138 N HN -0.730 7.644 8.380 -0.009 0.000 0.424 139 R N -0.346 120.125 120.500 -0.048 0.000 2.081 139 R HA -0.283 nan 4.340 nan 0.000 0.235 139 R C 2.448 178.690 176.300 -0.097 0.000 1.131 139 R CA 3.413 59.463 56.100 -0.084 0.000 0.960 139 R CB -0.173 30.048 30.300 -0.130 0.000 0.856 139 R HN 0.032 8.202 8.270 -0.050 0.071 0.436 140 I N -0.206 120.307 120.570 -0.095 0.000 2.226 140 I HA -0.462 nan 4.170 nan 0.000 0.245 140 I C 1.856 178.086 176.117 0.187 0.000 1.100 140 I CA 4.204 65.487 61.300 -0.028 0.000 1.374 140 I CB -0.321 37.705 38.000 0.043 0.000 1.057 140 I HN 0.052 8.207 8.210 -0.092 0.000 0.413 141 V N 0.057 120.047 119.914 0.127 0.000 2.255 141 V HA -0.567 nan 4.120 nan 0.000 0.247 141 V C 1.933 178.098 176.094 0.119 0.000 1.051 141 V CA 4.602 66.988 62.300 0.143 0.000 1.018 141 V CB -0.975 30.890 31.823 0.070 0.000 0.641 141 V HN -0.061 8.167 8.190 0.064 0.000 0.445 142 Q N -0.161 119.668 119.800 0.049 0.000 2.096 142 Q HA -0.407 nan 4.340 nan 0.000 0.204 142 Q C 1.987 177.981 176.000 -0.011 0.000 0.982 142 Q CA 3.275 59.082 55.803 0.006 0.000 0.850 142 Q CB -0.019 28.708 28.738 -0.018 0.000 0.901 142 Q HN -0.286 8.003 8.270 0.031 0.000 0.422 143 F N 1.390 121.227 119.950 -0.189 0.000 2.025 143 F HA -0.435 nan 4.527 nan 0.000 0.297 143 F C 2.139 177.743 175.800 -0.326 0.000 1.132 143 F CA 3.684 61.478 58.000 -0.344 0.000 1.191 143 F CB 0.014 38.654 39.000 -0.600 0.000 0.963 143 F HN -0.019 8.328 8.300 0.078 0.000 0.481 144 F N -3.183 116.728 119.950 -0.065 0.000 2.365 144 F HA -0.346 nan 4.527 nan 0.000 0.300 144 F C 0.812 176.520 175.800 -0.154 0.000 1.090 144 F CA 2.744 60.650 58.000 -0.157 0.000 1.408 144 F CB -0.615 38.410 39.000 0.042 0.000 1.060 144 F HN -0.557 7.831 8.300 0.147 0.000 0.534 145 A N -2.935 119.903 122.820 0.031 0.000 1.968 145 A HA -0.151 nan 4.320 nan 0.000 0.217 145 A C 0.930 178.460 177.584 -0.091 0.000 1.169 145 A CA 1.700 53.728 52.037 -0.016 0.000 0.638 145 A CB 0.138 19.129 19.000 -0.014 0.000 0.812 145 A HN -0.312 7.757 8.150 0.057 0.116 0.446 146 Q N -2.142 117.559 119.800 -0.165 0.000 3.223 146 Q HA -0.036 nan 4.340 nan 0.000 0.299 146 Q C -1.343 174.559 176.000 -0.164 0.000 1.385 146 Q CA -0.840 54.847 55.803 -0.194 0.000 0.942 146 Q CB -2.211 26.393 28.738 -0.223 0.000 1.748 146 Q HN -0.320 7.730 8.270 -0.189 0.106 0.523 147 R N -0.950 119.513 120.500 -0.062 0.000 2.716 147 R HA 0.286 nan 4.340 nan 0.000 0.271 147 R C -3.178 173.139 176.300 0.029 0.000 1.028 147 R CA -2.670 53.435 56.100 0.008 0.000 0.883 147 R CB 2.412 32.659 30.300 -0.089 0.000 1.250 147 R HN -0.226 7.941 8.270 -0.065 0.064 0.465 148 P HA -0.066 nan 4.420 nan 0.000 0.276 148 P C -1.616 175.648 177.300 -0.061 0.000 1.264 148 P CA 0.089 63.092 63.100 -0.161 0.000 0.769 148 P CB 0.328 31.853 31.700 -0.292 0.000 0.840 149 Q N 4.152 123.929 119.800 -0.039 0.000 2.572 149 Q HA 0.439 nan 4.340 nan 0.000 0.284 149 Q C -1.670 174.308 176.000 -0.037 0.000 1.091 149 Q CA -1.996 53.793 55.803 -0.023 0.000 0.840 149 Q CB 4.835 33.567 28.738 -0.011 0.000 1.433 149 Q HN 0.882 9.126 8.270 -0.044 0.000 0.471 150 V N 0.838 120.739 119.914 -0.022 0.000 2.567 150 V HA 0.198 nan 4.120 nan 0.000 0.298 150 V C 0.136 176.246 176.094 0.028 0.000 1.047 150 V CA -0.781 61.501 62.300 -0.029 0.000 0.880 150 V CB 2.620 34.409 31.823 -0.056 0.000 1.009 150 V HN 0.223 8.410 8.190 -0.004 0.000 0.429 151 Q N 7.671 127.525 119.800 0.090 0.000 2.173 151 Q HA -0.423 nan 4.340 nan 0.000 0.208 151 Q C 1.306 177.337 176.000 0.051 0.000 0.989 151 Q CA 3.764 59.621 55.803 0.091 0.000 0.872 151 Q CB 0.157 29.003 28.738 0.180 0.000 0.909 151 Q HN 0.680 9.047 8.270 0.161 0.000 0.420 152 E N -2.167 118.057 120.200 0.040 0.000 2.085 152 E HA -0.311 nan 4.350 nan 0.000 0.194 152 E C 2.483 179.090 176.600 0.013 0.000 0.994 152 E CA 3.445 59.860 56.400 0.025 0.000 0.801 152 E CB -0.849 28.864 29.700 0.022 0.000 0.743 152 E HN 0.478 8.840 8.360 0.042 0.023 0.453 153 R N -0.751 119.755 120.500 0.011 0.000 2.062 153 R HA -0.194 nan 4.340 nan 0.000 0.226 153 R C 2.104 178.396 176.300 -0.013 0.000 1.125 153 R CA 2.703 58.804 56.100 0.001 0.000 0.966 153 R CB 0.033 30.340 30.300 0.011 0.000 0.861 153 R HN -0.453 7.721 8.270 0.015 0.104 0.433 154 L N -1.072 120.152 121.223 0.002 0.000 1.997 154 L HA -0.441 nan 4.340 nan 0.000 0.216 154 L C 1.648 178.500 176.870 -0.030 0.000 1.074 154 L CA 3.659 58.500 54.840 0.002 0.000 0.763 154 L CB -0.542 41.532 42.059 0.024 0.000 0.890 154 L HN 0.016 8.253 8.230 0.012 0.000 0.434 155 T N 0.751 115.298 114.554 -0.012 0.000 2.684 155 T HA -0.414 nan 4.350 nan 0.000 0.267 155 T C 2.430 177.097 174.700 -0.056 0.000 1.036 155 T CA 4.817 66.906 62.100 -0.018 0.000 1.148 155 T CB -0.698 68.175 68.868 0.008 0.000 0.863 155 T HN -0.111 8.132 8.240 0.006 0.000 0.436 156 Q N 0.766 120.532 119.800 -0.055 0.000 2.061 156 Q HA -0.358 nan 4.340 nan 0.000 0.204 156 Q C 2.312 178.232 176.000 -0.134 0.000 0.984 156 Q CA 3.236 58.995 55.803 -0.072 0.000 0.846 156 Q CB -0.873 27.836 28.738 -0.048 0.000 0.902 156 Q HN -0.575 7.674 8.270 -0.035 0.000 0.421 157 Q N -0.310 119.373 119.800 -0.194 0.000 2.061 157 Q HA -0.330 nan 4.340 nan 0.000 0.204 157 Q C 2.646 178.299 176.000 -0.578 0.000 0.984 157 Q CA 3.273 58.831 55.803 -0.408 0.000 0.846 157 Q CB -0.046 28.391 28.738 -0.502 0.000 0.902 157 Q HN 0.069 8.254 8.270 -0.141 0.000 0.421 158 I N -0.591 119.731 120.570 -0.412 0.000 2.226 158 I HA -0.505 nan 4.170 nan 0.000 0.245 158 I C 1.928 177.957 176.117 -0.147 0.000 1.100 158 I CA 3.658 64.815 61.300 -0.238 0.000 1.374 158 I CB -0.356 37.608 38.000 -0.059 0.000 1.057 158 I HN -0.231 7.803 8.210 -0.292 0.000 0.413 159 L N 0.075 121.218 121.223 -0.133 0.000 1.970 159 L HA -0.391 nan 4.340 nan 0.000 0.212 159 L C 1.604 178.420 176.870 -0.090 0.000 1.071 159 L CA 3.758 58.535 54.840 -0.106 0.000 0.751 159 L CB -0.300 41.702 42.059 -0.095 0.000 0.889 159 L HN -0.466 7.683 8.230 -0.134 0.000 0.432 160 I N -1.707 118.802 120.570 -0.102 0.000 2.163 160 I HA -0.689 nan 4.170 nan 0.000 0.243 160 I C 1.610 177.705 176.117 -0.036 0.000 1.085 160 I CA 4.364 65.623 61.300 -0.069 0.000 1.347 160 I CB -0.671 37.285 38.000 -0.073 0.000 1.044 160 I HN -0.183 7.951 8.210 -0.127 0.000 0.408 161 A N -0.158 122.635 122.820 -0.044 0.000 1.892 161 A HA -0.364 nan 4.320 nan 0.000 0.218 161 A C 2.012 179.655 177.584 0.098 0.000 1.188 161 A CA 3.412 55.517 52.037 0.115 0.000 0.631 161 A CB -0.951 18.220 19.000 0.284 0.000 0.822 161 A HN 0.015 8.070 8.150 -0.158 0.000 0.447 162 L N -2.493 118.747 121.223 0.029 0.000 2.017 162 L HA -0.529 nan 4.340 nan 0.000 0.208 162 L C 2.419 179.263 176.870 -0.043 0.000 1.073 162 L CA 3.117 57.942 54.840 -0.026 0.000 0.745 162 L CB -0.414 41.599 42.059 -0.078 0.000 0.894 162 L HN -0.150 8.079 8.230 -0.002 0.000 0.432 163 Q N -1.434 118.347 119.800 -0.032 0.000 2.077 163 Q HA -0.466 nan 4.340 nan 0.000 0.206 163 Q C 2.732 178.728 176.000 -0.007 0.000 0.989 163 Q CA 3.720 59.512 55.803 -0.017 0.000 0.853 163 Q CB -0.196 28.534 28.738 -0.013 0.000 0.907 163 Q HN 0.255 8.502 8.270 -0.037 0.000 0.418 164 T N 2.173 116.728 114.554 0.002 0.000 2.622 164 T HA -0.241 nan 4.350 nan 0.000 0.266 164 T C 2.187 176.894 174.700 0.010 0.000 1.047 164 T CA 4.282 66.386 62.100 0.007 0.000 1.159 164 T CB -0.475 68.402 68.868 0.015 0.000 0.863 164 T HN -0.005 8.236 8.240 0.003 0.000 0.422 165 L N -1.210 120.027 121.223 0.024 0.000 2.046 165 L HA -0.280 nan 4.340 nan 0.000 0.208 165 L C 1.938 178.802 176.870 -0.010 0.000 1.077 165 L CA 2.725 57.578 54.840 0.022 0.000 0.747 165 L CB 0.028 42.121 42.059 0.057 0.000 0.896 165 L HN -0.192 8.063 8.230 0.041 0.000 0.432 166 L N -5.840 115.358 121.223 -0.041 0.000 2.418 166 L HA -0.001 nan 4.340 nan 0.000 0.218 166 L C 0.974 177.847 176.870 0.005 0.000 1.125 166 L CA 0.227 55.039 54.840 -0.048 0.000 0.835 166 L CB 0.297 42.279 42.059 -0.128 0.000 0.953 166 L HN -0.022 8.179 8.230 -0.048 0.000 0.454 167 G N -0.842 107.962 108.800 0.007 0.000 2.246 167 G HA2 -0.444 nan 3.960 nan 0.000 0.273 167 G HA3 -0.444 nan 3.960 nan 0.000 0.273 167 G C -1.438 173.481 174.900 0.031 0.000 1.055 167 G CA 0.811 45.921 45.100 0.017 0.000 0.851 167 G HN -0.147 8.109 8.290 -0.001 0.033 0.500 168 T N -1.426 113.151 114.554 0.038 0.000 2.993 168 T HA 0.206 nan 4.350 nan 0.000 0.312 168 T C -2.169 172.566 174.700 0.057 0.000 1.115 168 T CA -1.022 61.115 62.100 0.061 0.000 1.027 168 T CB 2.812 71.747 68.868 0.112 0.000 1.116 168 T HN -0.706 7.549 8.240 0.025 0.000 0.464 169 N N 0.199 118.933 118.700 0.056 0.000 2.422 169 N HA -0.059 nan 4.740 nan 0.000 0.181 169 N C -0.247 175.322 175.510 0.099 0.000 1.080 169 N CA 0.443 53.524 53.050 0.052 0.000 0.893 169 N CB 0.325 38.834 38.487 0.036 0.000 0.973 169 N HN 0.342 8.752 8.380 0.051 0.000 0.456 170 N N 0.713 119.501 118.700 0.147 0.000 2.971 170 N HA -0.023 nan 4.740 nan 0.000 0.294 170 N C -2.172 173.561 175.510 0.372 0.000 1.210 170 N CA 0.339 53.562 53.050 0.289 0.000 1.157 170 N CB -1.138 37.474 38.487 0.209 0.000 1.450 170 N HN -0.119 8.278 8.380 0.121 0.056 0.527 171 V N 0.491 120.501 119.914 0.159 0.000 2.925 171 V HA 0.767 nan 4.120 nan 0.000 0.311 171 V C -2.451 173.343 176.094 -0.500 0.000 1.104 171 V CA -1.245 60.970 62.300 -0.142 0.000 0.954 171 V CB 4.401 36.176 31.823 -0.081 0.000 1.022 171 V HN 0.011 8.253 8.190 0.147 0.036 0.427 172 A N 4.536 126.810 122.820 -0.910 0.000 2.422 172 A HA 0.968 nan 4.320 nan 0.000 0.302 172 A C -2.629 174.560 177.584 -0.659 0.000 1.041 172 A CA -1.403 49.990 52.037 -1.073 0.000 0.708 172 A CB 3.346 20.961 19.000 -2.308 0.000 1.257 172 A HN 0.770 8.424 8.150 -0.827 0.000 0.414 173 V N 1.914 121.641 119.914 -0.311 0.000 2.638 173 V HA 0.701 nan 4.120 nan 0.000 0.306 173 V C -2.153 174.003 176.094 0.102 0.000 1.052 173 V CA -0.816 61.451 62.300 -0.056 0.000 0.885 173 V CB 3.214 35.004 31.823 -0.056 0.000 0.999 173 V HN 0.602 8.628 8.190 -0.273 0.000 0.424 174 S N 4.581 120.406 115.700 0.209 0.000 2.557 174 S HA 0.965 nan 4.470 nan 0.000 0.291 174 S C -1.902 172.758 174.600 0.099 0.000 1.116 174 S CA -2.079 56.229 58.200 0.179 0.000 0.992 174 S CB 1.922 65.245 63.200 0.205 0.000 1.028 174 S HN 0.708 9.153 8.310 0.224 0.000 0.484 175 I N 6.223 126.837 120.570 0.072 0.000 2.498 175 I HA 0.578 nan 4.170 nan 0.000 0.290 175 I C -2.671 173.478 176.117 0.054 0.000 1.032 175 I CA -0.752 60.581 61.300 0.054 0.000 1.073 175 I CB 3.686 41.715 38.000 0.048 0.000 1.251 175 I HN 1.007 9.262 8.210 0.075 0.000 0.426 176 D N 6.961 127.388 120.400 0.044 0.000 2.492 176 D HA 0.742 nan 4.640 nan 0.000 0.248 176 D C -2.604 173.722 176.300 0.043 0.000 1.101 176 D CA -1.490 52.538 54.000 0.047 0.000 0.840 176 D CB 3.529 44.352 40.800 0.038 0.000 1.209 176 D HN 0.468 8.860 8.370 0.037 0.000 0.524 177 A N 3.669 126.526 122.820 0.061 0.000 2.606 177 A HA 0.859 nan 4.320 nan 0.000 0.293 177 A C -2.688 174.940 177.584 0.072 0.000 1.082 177 A CA -0.872 51.185 52.037 0.033 0.000 0.685 177 A CB 4.230 23.211 19.000 -0.031 0.000 1.284 177 A HN 0.853 9.055 8.150 0.087 0.000 0.408 178 V N 0.223 120.135 119.914 -0.003 0.000 2.435 178 V HA 0.348 nan 4.120 nan 0.000 0.290 178 V C -1.139 174.891 176.094 -0.107 0.000 1.030 178 V CA -0.968 61.305 62.300 -0.045 0.000 0.881 178 V CB 1.679 33.404 31.823 -0.162 0.000 0.983 178 V HN 0.575 8.639 8.190 -0.030 0.107 0.445 179 H N 6.582 125.561 119.070 -0.153 0.000 2.541 179 H HA 0.416 nan 4.556 nan 0.000 0.316 179 H C 0.730 175.971 175.328 -0.145 0.000 1.043 179 H CA -0.988 55.018 56.048 -0.070 0.000 1.232 179 H CB 1.096 30.851 29.762 -0.012 0.000 1.406 179 H HN 0.394 8.765 8.280 0.152 0.000 0.469 180 Y N 4.090 124.440 120.300 0.083 0.000 2.571 180 Y HA -0.236 nan 4.550 nan 0.000 0.294 180 Y C 1.704 177.639 175.900 0.057 0.000 1.141 180 Y CA 3.814 61.948 58.100 0.056 0.000 1.308 180 Y CB -0.558 37.919 38.460 0.029 0.000 1.002 180 Y HN 0.719 9.177 8.280 0.296 0.000 0.551 181 c N 0.024 118.741 118.600 0.195 0.000 2.411 181 c HA -0.352 nan 4.570 nan 0.000 0.279 181 c C 1.355 175.469 174.090 0.039 0.000 1.288 181 c CA 4.732 61.137 56.329 0.126 0.000 1.764 181 c CB -1.827 40.837 42.510 0.257 0.000 1.974 181 c HN 0.422 8.742 8.230 0.239 0.053 0.498 182 V N -0.952 118.996 119.914 0.056 0.000 2.672 182 V HA -0.193 nan 4.120 nan 0.000 0.242 182 V C 1.625 177.710 176.094 -0.017 0.000 1.059 182 V CA 3.764 66.068 62.300 0.007 0.000 1.081 182 V CB -0.189 31.630 31.823 -0.008 0.000 0.752 182 V HN -0.024 8.072 8.190 0.092 0.149 0.472 183 K N 0.118 120.490 120.400 -0.047 0.000 2.021 183 K HA -0.192 nan 4.320 nan 0.000 0.205 183 K C 1.431 178.053 176.600 0.036 0.000 1.047 183 K CA 3.064 59.316 56.287 -0.058 0.000 0.943 183 K CB 0.243 32.604 32.500 -0.232 0.000 0.725 183 K HN -0.068 8.142 8.250 -0.068 0.000 0.439 184 A N -2.723 120.177 122.820 0.132 0.000 2.168 184 A HA -0.068 nan 4.320 nan 0.000 0.215 184 A C -0.610 177.018 177.584 0.073 0.000 1.152 184 A CA 1.315 53.448 52.037 0.161 0.000 0.716 184 A CB 0.504 19.657 19.000 0.254 0.000 0.794 184 A HN -0.189 7.940 8.150 0.160 0.117 0.465 185 R N -5.520 114.999 120.500 0.031 0.000 2.826 185 R HA 0.053 nan 4.340 nan 0.000 0.269 185 R C -0.826 175.455 176.300 -0.031 0.000 1.031 185 R CA -0.454 55.641 56.100 -0.008 0.000 0.900 185 R CB 1.899 32.181 30.300 -0.030 0.000 1.318 185 R HN -0.866 7.375 8.270 0.028 0.046 0.447 186 G N 1.378 110.154 108.800 -0.040 0.000 2.574 186 G HA2 -0.365 nan 3.960 nan 0.000 0.301 186 G HA3 -0.365 nan 3.960 nan 0.000 0.301 186 G C 0.420 175.313 174.900 -0.010 0.000 1.166 186 G CA 1.173 46.254 45.100 -0.031 0.000 0.971 186 G HN 0.231 8.500 8.290 -0.035 0.000 0.542 187 I N 4.357 124.922 120.570 -0.007 0.000 2.676 187 I HA -0.191 nan 4.170 nan 0.000 0.259 187 I C -0.533 175.582 176.117 -0.004 0.000 1.194 187 I CA -0.127 61.171 61.300 -0.003 0.000 1.473 187 I CB 0.104 38.103 38.000 -0.002 0.000 1.096 187 I HN 0.065 8.269 8.210 -0.009 0.000 0.443 188 R N -1.749 118.749 120.500 -0.005 0.000 3.264 188 R HA -0.328 nan 4.340 nan 0.000 0.251 188 R C -1.318 174.978 176.300 -0.007 0.000 0.971 188 R CA 0.488 56.587 56.100 -0.001 0.000 0.658 188 R CB -2.623 27.682 30.300 0.007 0.000 1.095 188 R HN -0.501 7.735 8.270 -0.008 0.030 0.443 189 D N -0.143 120.248 120.400 -0.016 0.000 2.339 189 D HA 0.046 nan 4.640 nan 0.000 0.241 189 D C -0.515 175.766 176.300 -0.032 0.000 1.183 189 D CA -0.149 53.839 54.000 -0.021 0.000 0.859 189 D CB 0.620 41.406 40.800 -0.023 0.000 1.067 189 D HN -0.599 7.760 8.370 -0.019 0.000 0.484 190 A N 4.396 127.202 122.820 -0.023 0.000 2.206 190 A HA 0.062 nan 4.320 nan 0.000 0.211 190 A C 0.699 178.263 177.584 -0.034 0.000 1.158 190 A CA 1.547 53.567 52.037 -0.027 0.000 0.761 190 A CB 0.670 19.666 19.000 -0.007 0.000 0.801 190 A HN 0.314 8.456 8.150 -0.014 0.000 0.473 191 T N -7.085 107.450 114.554 -0.031 0.000 2.955 191 T HA 0.201 nan 4.350 nan 0.000 0.251 191 T C 0.613 175.296 174.700 -0.027 0.000 1.002 191 T CA -0.439 61.645 62.100 -0.027 0.000 0.970 191 T CB 0.750 69.608 68.868 -0.017 0.000 1.091 191 T HN -0.411 8.045 8.240 -0.027 -0.233 0.495 192 S N 4.223 119.905 115.700 -0.030 0.000 2.572 192 S HA -0.032 nan 4.470 nan 0.000 0.279 192 S C -0.682 173.905 174.600 -0.022 0.000 1.341 192 S CA 0.343 58.529 58.200 -0.024 0.000 1.043 192 S CB 0.857 64.041 63.200 -0.027 0.000 0.887 192 S HN -0.495 8.057 8.310 -0.033 -0.262 0.516 193 A N 1.762 124.579 122.820 -0.004 0.000 2.515 193 A HA 0.460 nan 4.320 nan 0.000 0.298 193 A C -1.255 176.345 177.584 0.028 0.000 1.059 193 A CA -0.306 51.744 52.037 0.021 0.000 0.698 193 A CB 2.482 21.495 19.000 0.021 0.000 1.289 193 A HN 0.073 8.221 8.150 -0.004 0.000 0.404 194 T N 3.752 118.343 114.554 0.062 0.000 2.823 194 T HA 0.335 nan 4.350 nan 0.000 0.279 194 T C -1.053 173.687 174.700 0.067 0.000 0.998 194 T CA -0.446 61.680 62.100 0.043 0.000 0.994 194 T CB 1.866 70.738 68.868 0.007 0.000 0.960 194 T HN 0.462 8.772 8.240 0.117 0.000 0.448 195 T N 6.073 120.655 114.554 0.047 0.000 2.824 195 T HA 0.691 nan 4.350 nan 0.000 0.282 195 T C -1.161 173.570 174.700 0.050 0.000 0.993 195 T CA -0.460 61.670 62.100 0.050 0.000 0.967 195 T CB 1.726 70.617 68.868 0.039 0.000 0.960 195 T HN 0.273 8.533 8.240 0.033 0.000 0.441 196 T N 1.541 116.131 114.554 0.059 0.000 2.912 196 T HA 0.564 nan 4.350 nan 0.000 0.299 196 T C -2.105 172.635 174.700 0.068 0.000 1.052 196 T CA -1.326 60.808 62.100 0.056 0.000 0.996 196 T CB 2.362 71.261 68.868 0.052 0.000 1.070 196 T HN 0.677 8.954 8.240 0.063 0.000 0.465 197 T N -2.688 111.910 114.554 0.073 0.000 2.903 197 T HA 0.806 nan 4.350 nan 0.000 0.299 197 T C -1.591 173.145 174.700 0.061 0.000 1.093 197 T CA -2.308 59.850 62.100 0.096 0.000 1.002 197 T CB 2.326 71.287 68.868 0.156 0.000 1.127 197 T HN -0.064 8.214 8.240 0.064 0.000 0.488 198 S N 1.172 116.892 115.700 0.033 0.000 2.672 198 S HA 0.348 nan 4.470 nan 0.000 0.291 198 S C -1.856 172.717 174.600 -0.045 0.000 1.145 198 S CA -0.866 57.332 58.200 -0.003 0.000 1.013 198 S CB 1.855 65.041 63.200 -0.023 0.000 1.017 198 S HN 0.959 9.290 8.310 0.034 0.000 0.487 199 L N 3.514 124.725 121.223 -0.020 0.000 2.341 199 L HA 0.779 nan 4.340 nan 0.000 0.278 199 L C -1.029 175.844 176.870 0.005 0.000 1.005 199 L CA -0.997 53.823 54.840 -0.033 0.000 0.818 199 L CB 2.047 44.139 42.059 0.054 0.000 1.259 199 L HN 0.405 8.639 8.230 0.008 0.000 0.418 200 G N -0.354 108.456 108.800 0.017 0.000 2.498 200 G HA2 0.456 nan 3.960 nan 0.000 0.312 200 G HA3 0.456 nan 3.960 nan 0.000 0.312 200 G C -1.172 173.810 174.900 0.137 0.000 1.230 200 G CA -1.577 43.555 45.100 0.053 0.000 0.968 200 G HN 0.348 8.621 8.290 -0.029 0.000 0.481 201 G N 1.290 110.139 108.800 0.082 0.000 2.634 201 G HA2 -0.475 nan 3.960 nan 0.000 0.309 201 G HA3 -0.475 nan 3.960 nan 0.000 0.309 201 G C 1.228 176.143 174.900 0.025 0.000 1.265 201 G CA 0.989 46.126 45.100 0.062 0.000 0.998 201 G HN -0.093 8.228 8.290 0.052 0.000 0.551 202 L N 2.298 123.489 121.223 -0.053 0.000 2.127 202 L HA -0.398 nan 4.340 nan 0.000 0.211 202 L C 2.548 179.293 176.870 -0.209 0.000 1.089 202 L CA 2.692 57.427 54.840 -0.174 0.000 0.757 202 L CB -0.124 41.756 42.059 -0.299 0.000 0.899 202 L HN 0.183 8.799 8.230 -0.040 -0.410 0.434 203 F N -3.349 116.567 119.950 -0.057 0.000 2.494 203 F HA -0.369 nan 4.527 nan 0.000 0.298 203 F C 1.267 177.039 175.800 -0.048 0.000 1.106 203 F CA 3.313 61.272 58.000 -0.068 0.000 1.452 203 F CB -0.688 38.215 39.000 -0.161 0.000 1.085 203 F HN -0.526 7.784 8.300 0.060 0.026 0.569 204 K N -1.944 118.511 120.400 0.092 0.000 2.367 204 K HA 0.018 nan 4.320 nan 0.000 0.198 204 K C 1.750 178.350 176.600 0.000 0.000 1.132 204 K CA 1.534 57.850 56.287 0.049 0.000 0.941 204 K CB 0.924 33.452 32.500 0.047 0.000 1.052 204 K HN -0.254 7.862 8.250 0.070 0.176 0.507 205 S N 0.286 115.975 115.700 -0.018 0.000 2.329 205 S HA -0.126 nan 4.470 nan 0.000 0.215 205 S C 0.246 174.811 174.600 -0.059 0.000 1.031 205 S CA 2.761 60.940 58.200 -0.035 0.000 0.985 205 S CB 0.453 63.632 63.200 -0.035 0.000 0.917 205 S HN -0.184 8.119 8.310 -0.011 0.000 0.441 206 S N 2.711 118.360 115.700 -0.085 0.000 2.443 206 S HA -0.041 nan 4.470 nan 0.000 0.284 206 S C 0.436 174.961 174.600 -0.125 0.000 1.206 206 S CA -0.403 57.736 58.200 -0.101 0.000 1.074 206 S CB 0.177 63.300 63.200 -0.127 0.000 0.963 206 S HN -0.504 7.650 8.310 -0.097 0.097 0.501 207 Q N 9.229 128.950 119.800 -0.132 0.000 2.170 207 Q HA -0.364 nan 4.340 nan 0.000 0.203 207 Q C 1.444 177.307 176.000 -0.229 0.000 0.976 207 Q CA 3.363 59.021 55.803 -0.241 0.000 0.858 207 Q CB -0.152 28.485 28.738 -0.170 0.000 0.907 207 Q HN 0.837 9.049 8.270 -0.096 0.000 0.433 208 N N -0.554 118.089 118.700 -0.095 0.000 2.039 208 N HA -0.249 nan 4.740 nan 0.000 0.193 208 N C 1.980 177.475 175.510 -0.026 0.000 1.044 208 N CA 3.330 56.364 53.050 -0.027 0.000 0.847 208 N CB -0.232 38.238 38.487 -0.028 0.000 1.030 208 N HN -0.254 8.044 8.380 -0.086 0.029 0.422 209 T N 3.514 118.013 114.554 -0.091 0.000 2.746 209 T HA -0.321 nan 4.350 nan 0.000 0.267 209 T C 1.848 176.543 174.700 -0.008 0.000 1.039 209 T CA 4.370 66.387 62.100 -0.139 0.000 1.142 209 T CB -0.503 68.151 68.868 -0.356 0.000 0.866 209 T HN -0.363 7.806 8.240 -0.118 0.000 0.444 210 R N 1.488 121.978 120.500 -0.017 0.000 2.094 210 R HA -0.484 nan 4.340 nan 0.000 0.239 210 R C 1.932 178.370 176.300 0.231 0.000 1.137 210 R CA 3.827 59.997 56.100 0.117 0.000 0.943 210 R CB -0.069 30.188 30.300 -0.073 0.000 0.850 210 R HN 0.207 8.416 8.270 -0.103 0.000 0.433 211 H N -1.712 117.440 119.070 0.136 0.000 2.423 211 H HA -0.225 nan 4.556 nan 0.000 0.297 211 H C 2.807 178.198 175.328 0.105 0.000 1.075 211 H CA 2.531 58.641 56.048 0.104 0.000 1.342 211 H CB 0.019 29.816 29.762 0.058 0.000 1.395 211 H HN -0.073 8.160 8.280 -0.077 0.000 0.530 212 E N 0.442 120.783 120.200 0.235 0.000 2.077 212 E HA -0.398 nan 4.350 nan 0.000 0.193 212 E C 2.121 178.858 176.600 0.228 0.000 0.989 212 E CA 2.895 59.404 56.400 0.181 0.000 0.800 212 E CB -0.121 29.664 29.700 0.142 0.000 0.746 212 E HN -0.423 7.976 8.360 0.200 0.081 0.452 213 F N 1.109 121.183 119.950 0.208 0.000 2.060 213 F HA -0.340 nan 4.527 nan 0.000 0.295 213 F C 1.283 177.172 175.800 0.148 0.000 1.120 213 F CA 2.967 61.102 58.000 0.225 0.000 1.205 213 F CB 0.287 39.501 39.000 0.357 0.000 0.986 213 F HN -0.359 8.229 8.300 0.481 0.000 0.470 214 L N -2.767 118.458 121.223 0.004 0.000 2.081 214 L HA -0.495 nan 4.340 nan 0.000 0.212 214 L C 2.513 179.300 176.870 -0.138 0.000 1.080 214 L CA 2.937 57.704 54.840 -0.122 0.000 0.754 214 L CB -0.573 41.566 42.059 0.132 0.000 0.893 214 L HN -0.048 8.391 8.230 0.348 0.000 0.433 215 R N -1.081 119.393 120.500 -0.045 0.000 2.120 215 R HA -0.239 nan 4.340 nan 0.000 0.234 215 R C 0.930 177.178 176.300 -0.085 0.000 1.123 215 R CA 2.498 58.568 56.100 -0.051 0.000 0.975 215 R CB 0.047 30.343 30.300 -0.006 0.000 0.866 215 R HN 0.193 8.373 8.270 0.037 0.112 0.446 216 A N -2.140 120.617 122.820 -0.106 0.000 2.067 216 A HA -0.002 nan 4.320 nan 0.000 0.217 216 A C -0.300 177.218 177.584 -0.110 0.000 1.156 216 A CA 0.822 52.815 52.037 -0.073 0.000 0.683 216 A CB 0.711 19.697 19.000 -0.023 0.000 0.808 216 A HN -0.493 7.472 8.150 -0.110 0.118 0.455 217 V N -1.516 118.227 119.914 -0.285 0.000 2.673 217 V HA -0.212 nan 4.120 nan 0.000 0.303 217 V C 0.285 176.329 176.094 -0.082 0.000 1.046 217 V CA 0.776 62.918 62.300 -0.262 0.000 1.126 217 V CB -0.740 30.844 31.823 -0.399 0.000 0.934 217 V HN -0.601 7.209 8.190 -0.370 0.158 0.487 218 R N 5.855 126.355 120.500 0.000 0.000 1.008 218 R HA -0.365 nan 4.340 nan 0.000 0.429 218 R C -1.937 174.454 176.300 0.151 0.000 1.364 218 R CA 0.402 56.534 56.100 0.053 0.000 1.225 218 R CB 0.029 30.327 30.300 -0.004 0.000 3.501 218 R HN 0.503 8.756 8.270 -0.028 0.000 0.510 219 H N 1.657 120.625 119.070 -0.170 0.000 3.766 219 H HA 0.314 nan 4.556 nan 0.000 0.346 219 H C -1.399 173.760 175.328 -0.281 0.000 1.689 219 H CA -1.381 54.497 56.048 -0.284 0.000 1.205 219 H CB 3.400 33.074 29.762 -0.147 0.000 1.575 219 H HN 0.326 8.670 8.280 0.107 0.000 0.704 220 H N -0.222 118.920 119.070 0.120 0.000 2.637 220 H HA 0.198 nan 4.556 nan 0.000 0.363 220 H C -0.885 174.477 175.328 0.056 0.000 1.131 220 H CA -0.787 55.294 56.048 0.055 0.000 1.183 220 H CB 2.352 32.125 29.762 0.018 0.000 1.637 220 H HN 0.085 8.415 8.280 0.082 0.000 0.531 221 N N 0.000 118.803 118.700 0.172 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.109 53.050 0.098 0.000 0.885 221 N CB 0.000 38.535 38.487 0.081 0.000 1.341 221 N HN 0.000 8.487 8.380 0.178 0.000 0.667