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_B 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 31.702 31.700 0.003 0.000 0.726 2 S N -1.173 114.531 115.700 0.008 0.000 6.462 2 S HA 0.141 nan 4.470 nan 0.000 0.096 2 S C -1.126 173.482 174.600 0.014 0.000 1.299 2 S CA 0.217 58.424 58.200 0.011 0.000 1.233 2 S CB 0.763 63.966 63.200 0.006 0.000 1.853 2 S HN -0.348 7.966 8.310 0.006 0.000 0.591 3 L N 2.762 123.985 121.223 0.000 0.000 2.325 3 L HA 0.277 nan 4.340 nan 0.000 0.278 3 L C -0.399 176.459 176.870 -0.019 0.000 1.023 3 L CA -0.400 54.435 54.840 -0.007 0.000 0.811 3 L CB 1.485 43.520 42.059 -0.040 0.000 1.249 3 L HN -0.067 8.159 8.230 -0.008 0.000 0.431 4 S N 2.669 118.359 115.700 -0.016 0.000 2.608 4 S HA 0.128 nan 4.470 nan 0.000 0.261 4 S C 0.707 175.277 174.600 -0.050 0.000 1.314 4 S CA -0.719 57.471 58.200 -0.016 0.000 0.992 4 S CB 1.474 64.685 63.200 0.018 0.000 0.935 4 S HN 0.118 8.426 8.310 -0.003 0.000 0.564 5 K N 2.426 122.805 120.400 -0.036 0.000 2.063 5 K HA -0.383 nan 4.320 nan 0.000 0.208 5 K C 2.296 178.848 176.600 -0.081 0.000 1.048 5 K CA 3.549 59.807 56.287 -0.048 0.000 0.928 5 K CB -0.254 32.231 32.500 -0.026 0.000 0.713 5 K HN 0.674 8.913 8.250 -0.018 0.000 0.442 6 E N -1.244 118.913 120.200 -0.071 0.000 2.038 6 E HA -0.296 nan 4.350 nan 0.000 0.195 6 E C 2.031 178.405 176.600 -0.377 0.000 1.000 6 E CA 3.053 59.387 56.400 -0.111 0.000 0.803 6 E CB -0.886 28.843 29.700 0.049 0.000 0.750 6 E HN 0.154 8.487 8.360 -0.031 0.008 0.448 7 A N -1.115 121.408 122.820 -0.496 0.000 1.917 7 A HA -0.331 nan 4.320 nan 0.000 0.219 7 A C 2.090 179.408 177.584 -0.443 0.000 1.182 7 A CA 2.972 54.568 52.037 -0.735 0.000 0.633 7 A CB -0.929 17.881 19.000 -0.317 0.000 0.819 7 A HN -0.464 7.528 8.150 -0.262 0.000 0.448 8 A N -1.293 121.369 122.820 -0.262 0.000 1.858 8 A HA -0.328 nan 4.320 nan 0.000 0.216 8 A C 1.982 179.469 177.584 -0.162 0.000 1.190 8 A CA 3.014 54.942 52.037 -0.181 0.000 0.617 8 A CB -0.833 18.101 19.000 -0.110 0.000 0.827 8 A HN -0.207 7.817 8.150 -0.210 0.000 0.443 9 L N -1.661 119.474 121.223 -0.146 0.000 1.971 9 L HA -0.534 nan 4.340 nan 0.000 0.215 9 L C 2.297 179.104 176.870 -0.105 0.000 1.072 9 L CA 3.423 58.199 54.840 -0.107 0.000 0.758 9 L CB -0.493 41.519 42.059 -0.079 0.000 0.889 9 L HN 0.013 8.155 8.230 -0.146 0.000 0.433 10 V N -1.440 118.397 119.914 -0.127 0.000 2.287 10 V HA -0.561 nan 4.120 nan 0.000 0.248 10 V C 2.000 178.103 176.094 0.016 0.000 1.053 10 V CA 4.622 66.912 62.300 -0.017 0.000 1.027 10 V CB -1.059 30.767 31.823 0.004 0.000 0.646 10 V HN 0.061 8.128 8.190 -0.205 0.000 0.447 11 H N -0.385 118.521 119.070 -0.273 0.000 2.319 11 H HA -0.430 nan 4.556 nan 0.000 0.299 11 H C 2.016 177.229 175.328 -0.191 0.000 1.092 11 H CA 3.793 59.596 56.048 -0.408 0.000 1.302 11 H CB -0.109 29.103 29.762 -0.916 0.000 1.373 11 H HN 0.010 8.151 8.280 -0.231 0.000 0.497 12 E N -0.750 119.268 120.200 -0.302 0.000 2.051 12 E HA -0.462 nan 4.350 nan 0.000 0.192 12 E C 2.241 178.727 176.600 -0.190 0.000 0.991 12 E CA 2.988 59.221 56.400 -0.279 0.000 0.799 12 E CB -0.121 29.484 29.700 -0.158 0.000 0.748 12 E HN 0.024 8.272 8.360 -0.187 0.000 0.449 13 A N 0.056 122.808 122.820 -0.114 0.000 1.892 13 A HA -0.294 nan 4.320 nan 0.000 0.218 13 A C 2.208 179.755 177.584 -0.061 0.000 1.188 13 A CA 3.260 55.257 52.037 -0.066 0.000 0.631 13 A CB -0.781 18.200 19.000 -0.031 0.000 0.822 13 A HN 0.183 8.270 8.150 -0.104 0.000 0.447 14 L N -2.699 118.498 121.223 -0.043 0.000 2.017 14 L HA -0.444 nan 4.340 nan 0.000 0.208 14 L C 2.330 179.168 176.870 -0.054 0.000 1.073 14 L CA 3.182 58.018 54.840 -0.008 0.000 0.745 14 L CB -0.400 41.727 42.059 0.114 0.000 0.894 14 L HN -0.025 8.188 8.230 -0.028 0.000 0.432 15 V N -1.257 118.564 119.914 -0.155 0.000 2.343 15 V HA -0.441 nan 4.120 nan 0.000 0.247 15 V C 2.424 178.459 176.094 -0.099 0.000 1.051 15 V CA 3.598 65.803 62.300 -0.158 0.000 1.036 15 V CB -1.242 30.402 31.823 -0.298 0.000 0.654 15 V HN -0.140 7.899 8.190 -0.250 0.000 0.451 16 A N 0.485 123.246 122.820 -0.100 0.000 1.865 16 A HA -0.269 nan 4.320 nan 0.000 0.217 16 A C 1.619 179.176 177.584 -0.045 0.000 1.191 16 A CA 2.907 54.904 52.037 -0.067 0.000 0.623 16 A CB -0.307 18.655 19.000 -0.064 0.000 0.826 16 A HN 0.397 8.470 8.150 -0.127 0.000 0.444 17 R N -2.954 117.522 120.500 -0.040 0.000 2.280 17 R HA 0.007 nan 4.340 nan 0.000 0.207 17 R C 0.080 176.369 176.300 -0.019 0.000 1.043 17 R CA -0.441 55.644 56.100 -0.026 0.000 1.006 17 R CB -0.083 30.202 30.300 -0.024 0.000 0.885 17 R HN -0.129 8.113 8.270 -0.046 0.000 0.467 18 G N -3.015 105.773 108.800 -0.021 0.000 2.160 18 G HA2 -0.316 nan 3.960 nan 0.000 0.244 18 G HA3 -0.316 nan 3.960 nan 0.000 0.244 18 G C 0.012 174.915 174.900 0.005 0.000 1.022 18 G CA 0.531 45.626 45.100 -0.008 0.000 0.741 18 G HN -0.635 7.445 8.290 -0.032 0.191 0.508 19 L N -2.350 118.878 121.223 0.007 0.000 2.728 19 L HA 0.189 nan 4.340 nan 0.000 0.238 19 L C -0.800 176.103 176.870 0.055 0.000 1.143 19 L CA -0.859 53.992 54.840 0.018 0.000 0.937 19 L CB 0.177 42.234 42.059 -0.003 0.000 1.225 19 L HN -0.099 8.108 8.230 -0.002 0.022 0.507 20 E N -1.623 118.623 120.200 0.075 0.000 2.390 20 E HA -0.051 nan 4.350 nan 0.000 0.261 20 E C -0.048 176.629 176.600 0.128 0.000 1.076 20 E CA -0.302 56.188 56.400 0.149 0.000 0.905 20 E CB 1.248 31.044 29.700 0.161 0.000 0.984 20 E HN -0.635 7.687 8.360 0.046 0.065 0.427 21 T N 4.477 119.127 114.554 0.159 0.000 2.916 21 T HA 0.150 nan 4.350 nan 0.000 0.303 21 T C -1.808 172.941 174.700 0.081 0.000 1.025 21 T CA -0.420 61.739 62.100 0.098 0.000 1.142 21 T CB -0.211 68.703 68.868 0.077 0.000 0.947 21 T HN 0.241 8.618 8.240 0.227 0.000 0.544 22 P HA -0.089 nan 4.420 nan 0.000 0.252 22 P C -1.470 175.849 177.300 0.032 0.000 1.183 22 P CA 0.509 63.633 63.100 0.039 0.000 0.973 22 P CB -0.344 31.372 31.700 0.027 0.000 0.990 23 L N 2.700 123.954 121.223 0.050 0.000 2.354 23 L HA 0.323 nan 4.340 nan 0.000 0.269 23 L C -0.226 176.667 176.870 0.037 0.000 1.005 23 L CA -0.723 54.143 54.840 0.043 0.000 0.819 23 L CB 2.326 44.429 42.059 0.073 0.000 1.311 23 L HN -0.110 8.160 8.230 0.067 0.000 0.423 24 R N 2.687 123.199 120.500 0.021 0.000 2.589 24 R HA 0.434 nan 4.340 nan 0.000 0.293 24 R C -2.013 174.295 176.300 0.012 0.000 0.963 24 R CA -2.684 53.423 56.100 0.012 0.000 0.905 24 R CB 0.622 30.921 30.300 -0.003 0.000 1.144 24 R HN 0.189 8.467 8.270 0.014 0.000 0.459 25 P HA 0.094 nan 4.420 nan 0.000 0.268 25 P C -2.012 175.282 177.300 -0.011 0.000 1.205 25 P CA -1.032 62.071 63.100 0.005 0.000 0.771 25 P CB -0.075 31.625 31.700 0.000 0.000 0.858 26 P HA -0.040 nan 4.420 nan 0.000 0.257 26 P C -0.128 177.142 177.300 -0.050 0.000 1.189 26 P CA 0.062 63.159 63.100 -0.006 0.000 0.780 26 P CB 0.454 32.163 31.700 0.016 0.000 0.772 27 V N 3.844 123.710 119.914 -0.081 0.000 2.380 27 V HA -0.211 nan 4.120 nan 0.000 0.251 27 V C 0.623 176.429 176.094 -0.480 0.000 1.063 27 V CA 1.685 63.846 62.300 -0.231 0.000 1.055 27 V CB -0.347 31.381 31.823 -0.159 0.000 0.657 27 V HN 0.370 8.536 8.190 -0.040 0.000 0.455 28 H N -3.957 115.126 119.070 0.021 0.000 3.085 28 H HA 0.184 nan 4.556 nan 0.000 0.356 28 H C -1.315 174.027 175.328 0.023 0.000 1.178 28 H CA -1.271 54.790 56.048 0.021 0.000 1.214 28 H CB 2.326 32.101 29.762 0.022 0.000 1.881 28 H HN -0.499 7.773 8.280 0.021 0.021 0.538 29 E N 3.807 124.101 120.200 0.157 0.000 2.059 29 E HA -0.048 nan 4.350 nan 0.000 0.262 29 E C -0.724 175.928 176.600 0.085 0.000 1.230 29 E CA 0.462 56.918 56.400 0.093 0.000 0.951 29 E CB -0.507 29.235 29.700 0.070 0.000 1.038 29 E HN 0.208 8.674 8.360 0.176 0.000 0.425 30 M N 4.488 124.137 119.600 0.081 0.000 2.472 30 M HA 0.131 nan 4.480 nan 0.000 0.331 30 M C -0.291 176.043 176.300 0.056 0.000 1.170 30 M CA -0.713 54.627 55.300 0.068 0.000 1.009 30 M CB 2.111 34.757 32.600 0.077 0.000 1.672 30 M HN -0.343 7.996 8.290 0.082 0.000 0.453 31 D N 2.006 122.435 120.400 0.048 0.000 2.341 31 D HA 0.100 nan 4.640 nan 0.000 0.245 31 D C 0.536 176.866 176.300 0.051 0.000 1.106 31 D CA 0.316 54.342 54.000 0.043 0.000 0.905 31 D CB 0.933 41.755 40.800 0.036 0.000 1.202 31 D HN 0.023 8.420 8.370 0.045 0.000 0.426 32 N N 2.376 121.106 118.700 0.050 0.000 2.205 32 N HA -0.383 nan 4.740 nan 0.000 0.186 32 N C 1.755 177.300 175.510 0.059 0.000 1.015 32 N CA 3.334 56.419 53.050 0.058 0.000 0.862 32 N CB -0.216 38.303 38.487 0.054 0.000 0.986 32 N HN 0.565 8.972 8.380 0.045 0.000 0.429 33 E N -1.963 118.266 120.200 0.048 0.000 2.058 33 E HA -0.323 nan 4.350 nan 0.000 0.194 33 E C 2.290 178.922 176.600 0.054 0.000 0.997 33 E CA 4.008 60.435 56.400 0.046 0.000 0.801 33 E CB -0.469 29.250 29.700 0.033 0.000 0.746 33 E HN 0.632 8.995 8.360 0.042 0.023 0.450 34 T N -2.867 111.718 114.554 0.052 0.000 2.821 34 T HA -0.146 nan 4.350 nan 0.000 0.267 34 T C 2.140 176.882 174.700 0.071 0.000 1.046 34 T CA 3.307 65.440 62.100 0.055 0.000 1.139 34 T CB -0.728 68.168 68.868 0.047 0.000 0.871 34 T HN -0.544 7.637 8.240 0.048 0.088 0.454 35 R N 1.667 122.214 120.500 0.077 0.000 2.073 35 R HA -0.370 nan 4.340 nan 0.000 0.234 35 R C 2.194 178.557 176.300 0.105 0.000 1.134 35 R CA 3.815 59.971 56.100 0.094 0.000 0.952 35 R CB -0.197 30.159 30.300 0.094 0.000 0.850 35 R HN -0.096 8.217 8.270 0.071 0.000 0.433 36 K N -0.509 119.950 120.400 0.097 0.000 2.009 36 K HA -0.395 nan 4.320 nan 0.000 0.210 36 K C 2.488 179.148 176.600 0.099 0.000 1.049 36 K CA 3.485 59.832 56.287 0.099 0.000 0.929 36 K CB -0.265 32.289 32.500 0.090 0.000 0.714 36 K HN 0.285 8.480 8.250 0.087 0.107 0.440 37 S N -0.108 115.651 115.700 0.098 0.000 2.370 37 S HA -0.323 nan 4.470 nan 0.000 0.226 37 S C 2.281 176.921 174.600 0.067 0.000 1.033 37 S CA 3.215 61.472 58.200 0.094 0.000 1.011 37 S CB -0.284 62.967 63.200 0.085 0.000 0.852 37 S HN -0.244 8.119 8.310 0.089 0.000 0.457 38 L N 2.119 123.394 121.223 0.087 0.000 2.046 38 L HA -0.327 nan 4.340 nan 0.000 0.208 38 L C 2.245 179.235 176.870 0.200 0.000 1.077 38 L CA 2.993 57.903 54.840 0.117 0.000 0.747 38 L CB -0.324 41.826 42.059 0.151 0.000 0.896 38 L HN -0.056 8.162 8.230 0.090 0.066 0.432 39 I N -1.120 119.558 120.570 0.179 0.000 2.226 39 I HA -0.611 nan 4.170 nan 0.000 0.245 39 I C 1.682 177.855 176.117 0.094 0.000 1.100 39 I CA 4.061 65.470 61.300 0.181 0.000 1.374 39 I CB -0.547 37.543 38.000 0.150 0.000 1.057 39 I HN 0.282 8.579 8.210 0.146 0.000 0.413 40 A N -0.895 121.932 122.820 0.013 0.000 1.883 40 A HA -0.337 nan 4.320 nan 0.000 0.217 40 A C 2.013 179.528 177.584 -0.114 0.000 1.186 40 A CA 3.552 55.523 52.037 -0.110 0.000 0.624 40 A CB -1.106 17.776 19.000 -0.197 0.000 0.822 40 A HN 0.539 8.712 8.150 0.039 0.000 0.444 41 G N -1.978 106.773 108.800 -0.081 0.000 2.459 41 G HA2 -0.401 nan 3.960 nan 0.000 0.217 41 G HA3 -0.401 nan 3.960 nan 0.000 0.217 41 G C 1.416 176.234 174.900 -0.136 0.000 1.183 41 G CA 2.226 47.247 45.100 -0.132 0.000 0.776 41 G HN -0.034 8.160 8.290 -0.041 0.071 0.552 42 H N 2.506 121.563 119.070 -0.021 0.000 2.387 42 H HA -0.212 nan 4.556 nan 0.000 0.299 42 H C 2.609 177.926 175.328 -0.017 0.000 1.090 42 H CA 3.844 59.887 56.048 -0.007 0.000 1.332 42 H CB -0.043 29.728 29.762 0.016 0.000 1.386 42 H HN -0.361 7.934 8.280 0.025 0.000 0.516 43 M N -1.038 118.607 119.600 0.075 0.000 2.117 43 M HA -0.265 nan 4.480 nan 0.000 0.262 43 M C 2.315 178.602 176.300 -0.022 0.000 1.065 43 M CA 1.990 57.296 55.300 0.011 0.000 1.114 43 M CB -1.432 31.136 32.600 -0.052 0.000 1.361 43 M HN 0.292 8.549 8.290 0.075 0.078 0.408 44 T N 2.857 117.376 114.554 -0.059 0.000 2.665 44 T HA -0.396 nan 4.350 nan 0.000 0.268 44 T C 2.313 176.991 174.700 -0.037 0.000 1.035 44 T CA 5.291 67.351 62.100 -0.066 0.000 1.151 44 T CB -0.805 68.007 68.868 -0.093 0.000 0.862 44 T HN 0.401 8.594 8.240 -0.078 0.000 0.438 45 E N 0.926 121.107 120.200 -0.031 0.000 2.051 45 E HA -0.289 nan 4.350 nan 0.000 0.192 45 E C 2.272 178.875 176.600 0.006 0.000 0.991 45 E CA 2.785 59.176 56.400 -0.015 0.000 0.799 45 E CB -0.716 28.976 29.700 -0.014 0.000 0.748 45 E HN -0.411 7.923 8.360 -0.043 0.000 0.449 46 I N 0.474 121.057 120.570 0.022 0.000 2.163 46 I HA -0.570 nan 4.170 nan 0.000 0.243 46 I C 2.187 178.313 176.117 0.015 0.000 1.085 46 I CA 3.913 65.230 61.300 0.027 0.000 1.347 46 I CB -0.194 37.831 38.000 0.042 0.000 1.044 46 I HN -0.103 8.060 8.210 0.031 0.066 0.408 47 M N -1.856 117.747 119.600 0.004 0.000 2.149 47 M HA -0.546 nan 4.480 nan 0.000 0.261 47 M C 2.384 178.683 176.300 -0.002 0.000 1.064 47 M CA 4.286 59.585 55.300 -0.001 0.000 1.102 47 M CB -0.400 32.193 32.600 -0.013 0.000 1.369 47 M HN 0.124 8.415 8.290 0.001 0.000 0.408 48 Q N -0.755 119.042 119.800 -0.005 0.000 2.119 48 Q HA -0.252 nan 4.340 nan 0.000 0.201 48 Q C 3.282 179.282 176.000 0.000 0.000 0.972 48 Q CA 2.930 58.730 55.803 -0.005 0.000 0.847 48 Q CB -0.047 28.685 28.738 -0.010 0.000 0.903 48 Q HN -0.193 8.000 8.270 -0.009 0.072 0.433 49 L N -0.118 121.108 121.223 0.004 0.000 2.191 49 L HA -0.296 nan 4.340 nan 0.000 0.212 49 L C 1.536 178.411 176.870 0.009 0.000 1.103 49 L CA 2.852 57.697 54.840 0.008 0.000 0.769 49 L CB -0.078 41.989 42.059 0.012 0.000 0.908 49 L HN 0.130 8.287 8.230 0.005 0.075 0.438 50 L N -4.865 116.363 121.223 0.009 0.000 2.599 50 L HA -0.052 nan 4.340 nan 0.000 0.230 50 L C -0.072 176.803 176.870 0.007 0.000 1.141 50 L CA 0.143 54.990 54.840 0.011 0.000 0.877 50 L CB -0.013 42.054 42.059 0.013 0.000 1.009 50 L HN -0.442 7.664 8.230 0.009 0.130 0.447 51 N N -3.837 114.866 118.700 0.005 0.000 2.782 51 N HA -0.331 nan 4.740 nan 0.000 0.251 51 N C -0.575 174.936 175.510 0.002 0.000 1.101 51 N CA 1.206 54.258 53.050 0.003 0.000 0.764 51 N CB -1.513 36.976 38.487 0.004 0.000 1.122 51 N HN -0.075 8.082 8.380 0.004 0.225 0.561 52 L N -0.407 120.817 121.223 0.001 0.000 2.367 52 L HA 0.027 nan 4.340 nan 0.000 0.275 52 L C 0.049 176.918 176.870 -0.003 0.000 1.129 52 L CA -0.087 54.753 54.840 -0.001 0.000 0.839 52 L CB 0.393 42.451 42.059 -0.001 0.000 1.133 52 L HN -0.535 7.667 8.230 0.001 0.029 0.453 53 D N 3.961 124.360 120.400 -0.002 0.000 2.416 53 D HA -0.033 nan 4.640 nan 0.000 0.240 53 D C 0.803 177.100 176.300 -0.004 0.000 1.250 53 D CA -0.602 53.396 54.000 -0.003 0.000 0.967 53 D CB -0.495 40.304 40.800 -0.001 0.000 1.059 53 D HN 0.291 8.660 8.370 -0.001 0.000 0.512 54 L N 4.843 126.063 121.223 -0.006 0.000 2.642 54 L HA -0.191 nan 4.340 nan 0.000 0.236 54 L C 0.385 177.253 176.870 -0.002 0.000 1.169 54 L CA 1.408 56.244 54.840 -0.007 0.000 0.851 54 L CB -0.761 41.290 42.059 -0.014 0.000 0.968 54 L HN -0.074 8.152 8.230 -0.007 0.000 0.453 55 A N -1.849 120.971 122.820 -0.001 0.000 2.123 55 A HA -0.053 nan 4.320 nan 0.000 0.214 55 A C 0.258 177.843 177.584 0.002 0.000 1.152 55 A CA 0.063 52.101 52.037 0.001 0.000 0.728 55 A CB 0.536 19.537 19.000 0.000 0.000 0.814 55 A HN -0.580 7.725 8.150 -0.002 -0.157 0.464 56 D N 0.033 120.434 120.400 0.001 0.000 2.417 56 D HA -0.137 nan 4.640 nan 0.000 0.250 56 D C 1.141 177.442 176.300 0.002 0.000 1.166 56 D CA 0.680 54.681 54.000 0.001 0.000 0.881 56 D CB 1.540 42.340 40.800 -0.000 0.000 1.164 56 D HN -0.688 7.644 8.370 -0.000 0.038 0.467 57 D N 6.465 126.866 120.400 0.002 0.000 2.149 57 D HA -0.421 nan 4.640 nan 0.000 0.194 57 D C 1.712 178.014 176.300 0.003 0.000 1.001 57 D CA 3.461 57.463 54.000 0.003 0.000 0.849 57 D CB -0.421 40.380 40.800 0.001 0.000 0.939 57 D HN 0.437 8.808 8.370 0.001 0.000 0.449 58 S N -0.509 115.192 115.700 0.001 0.000 2.402 58 S HA -0.168 nan 4.470 nan 0.000 0.229 58 S C 1.872 176.472 174.600 -0.000 0.000 1.021 58 S CA 2.713 60.913 58.200 -0.000 0.000 0.974 58 S CB 0.134 63.333 63.200 -0.002 0.000 0.800 58 S HN -0.601 7.838 8.310 0.000 -0.129 0.484 59 L N 0.191 121.414 121.223 0.000 0.000 2.416 59 L HA -0.059 nan 4.340 nan 0.000 0.216 59 L C 2.344 179.214 176.870 0.000 0.000 1.098 59 L CA 1.111 55.949 54.840 -0.002 0.000 0.840 59 L CB 0.004 42.060 42.059 -0.004 0.000 0.981 59 L HN -0.446 7.813 8.230 0.000 -0.029 0.462 60 M N 1.418 121.022 119.600 0.007 0.000 2.113 60 M HA -0.514 nan 4.480 nan 0.000 0.255 60 M C 1.189 177.514 176.300 0.042 0.000 1.073 60 M CA 4.040 59.351 55.300 0.019 0.000 1.091 60 M CB 0.032 32.645 32.600 0.022 0.000 1.309 60 M HN 0.162 8.456 8.290 0.006 0.000 0.407 61 E N -5.218 115.014 120.200 0.052 0.000 2.502 61 E HA -0.020 nan 4.350 nan 0.000 0.194 61 E C 1.571 178.211 176.600 0.065 0.000 1.062 61 E CA 0.843 57.303 56.400 0.100 0.000 0.867 61 E CB -0.096 29.644 29.700 0.068 0.000 0.888 61 E HN 0.198 8.578 8.360 0.033 0.000 0.510 62 T N 3.139 117.699 114.554 0.011 0.000 2.635 62 T HA -0.161 nan 4.350 nan 0.000 0.267 62 T C -0.634 174.031 174.700 -0.058 0.000 1.040 62 T CA 6.580 68.668 62.100 -0.021 0.000 1.156 62 T CB -2.359 66.493 68.868 -0.027 0.000 0.863 62 T HN -0.311 7.773 8.240 0.006 0.160 0.430 63 P HA -0.231 nan 4.420 nan 0.000 0.216 63 P C 1.868 179.053 177.300 -0.192 0.000 1.150 63 P CA 3.646 66.639 63.100 -0.178 0.000 0.843 63 P CB -0.239 31.312 31.700 -0.249 0.000 0.787 64 H N -2.012 117.030 119.070 -0.047 0.000 2.333 64 H HA -0.167 nan 4.556 nan 0.000 0.302 64 H C 2.560 177.853 175.328 -0.059 0.000 1.075 64 H CA 4.150 60.173 56.048 -0.043 0.000 1.348 64 H CB -0.027 29.718 29.762 -0.028 0.000 1.393 64 H HN -0.625 7.573 8.280 -0.107 0.018 0.509 65 R N -0.190 120.347 120.500 0.061 0.000 2.091 65 R HA -0.405 nan 4.340 nan 0.000 0.238 65 R C 2.595 178.854 176.300 -0.069 0.000 1.136 65 R CA 3.830 59.928 56.100 -0.002 0.000 0.959 65 R CB -0.250 30.044 30.300 -0.010 0.000 0.856 65 R HN -0.081 8.236 8.270 0.078 0.000 0.437 66 I N -0.823 119.666 120.570 -0.135 0.000 2.179 66 I HA -0.493 nan 4.170 nan 0.000 0.242 66 I C 1.386 177.264 176.117 -0.399 0.000 1.088 66 I CA 3.739 64.858 61.300 -0.303 0.000 1.357 66 I CB -0.360 37.424 38.000 -0.361 0.000 1.051 66 I HN 0.351 8.496 8.210 -0.108 0.000 0.409 67 A N -0.682 121.992 122.820 -0.243 0.000 1.892 67 A HA -0.441 nan 4.320 nan 0.000 0.218 67 A C 1.611 179.194 177.584 -0.003 0.000 1.188 67 A CA 3.507 55.477 52.037 -0.111 0.000 0.631 67 A CB -1.105 17.885 19.000 -0.016 0.000 0.822 67 A HN -0.310 7.731 8.150 -0.182 0.000 0.447 68 K N -1.462 118.940 120.400 0.003 0.000 2.057 68 K HA -0.333 nan 4.320 nan 0.000 0.207 68 K C 1.985 178.600 176.600 0.024 0.000 1.049 68 K CA 2.996 59.299 56.287 0.027 0.000 0.931 68 K CB -0.045 32.465 32.500 0.018 0.000 0.714 68 K HN -0.157 8.091 8.250 -0.004 0.000 0.440 69 M N 0.207 119.801 119.600 -0.010 0.000 2.080 69 M HA -0.485 nan 4.480 nan 0.000 0.260 69 M C 2.201 178.536 176.300 0.059 0.000 1.068 69 M CA 3.782 59.077 55.300 -0.007 0.000 1.109 69 M CB 0.029 32.609 32.600 -0.034 0.000 1.342 69 M HN -0.227 7.971 8.290 -0.046 0.065 0.405 70 Y N -2.600 117.645 120.300 -0.091 0.000 2.070 70 Y HA -0.405 nan 4.550 nan 0.000 0.279 70 Y C 2.772 178.724 175.900 0.087 0.000 1.134 70 Y CA 1.723 59.807 58.100 -0.026 0.000 1.113 70 Y CB -1.205 37.396 38.460 0.234 0.000 0.981 70 Y HN -0.080 8.285 8.280 0.141 0.000 0.487 71 V N -1.187 118.898 119.914 0.285 0.000 2.295 71 V HA -0.413 nan 4.120 nan 0.000 0.246 71 V C 1.916 178.069 176.094 0.099 0.000 1.049 71 V CA 3.550 65.958 62.300 0.180 0.000 1.024 71 V CB -0.717 31.192 31.823 0.143 0.000 0.648 71 V HN -0.329 8.032 8.190 0.285 0.000 0.447 72 D N -4.192 116.246 120.400 0.065 0.000 2.240 72 D HA 0.061 nan 4.640 nan 0.000 0.206 72 D C 1.080 177.377 176.300 -0.005 0.000 0.963 72 D CA 2.252 56.268 54.000 0.027 0.000 0.863 72 D CB 0.586 41.397 40.800 0.019 0.000 0.973 72 D HN 0.190 8.497 8.370 0.071 0.106 0.501 73 E N -0.897 119.285 120.200 -0.030 0.000 2.587 73 E HA 0.118 nan 4.350 nan 0.000 0.260 73 E C 2.532 179.042 176.600 -0.151 0.000 0.928 73 E CA 0.921 57.273 56.400 -0.079 0.000 1.084 73 E CB 1.190 30.842 29.700 -0.080 0.000 2.100 73 E HN -0.481 7.767 8.360 -0.013 0.104 0.551 74 I N -2.702 117.707 120.570 -0.268 0.000 2.502 74 I HA -0.345 nan 4.170 nan 0.000 0.258 74 I C 0.346 176.168 176.117 -0.491 0.000 1.172 74 I CA 3.054 64.080 61.300 -0.457 0.000 1.430 74 I CB 0.160 37.754 38.000 -0.677 0.000 1.086 74 I HN -0.337 7.729 8.210 -0.240 0.000 0.440 75 F N -3.932 115.926 119.950 -0.154 0.000 2.698 75 F HA 0.387 nan 4.527 nan 0.000 0.304 75 F C 0.859 176.550 175.800 -0.182 0.000 1.108 75 F CA -2.960 54.916 58.000 -0.207 0.000 1.263 75 F CB -0.370 38.499 39.000 -0.219 0.000 1.013 75 F HN -0.668 7.466 8.300 -0.228 0.029 0.532 76 S N 2.770 118.451 115.700 -0.032 0.000 2.442 76 S HA -0.253 nan 4.470 nan 0.000 0.236 76 S C 2.528 177.018 174.600 -0.183 0.000 1.007 76 S CA 3.332 61.498 58.200 -0.058 0.000 0.965 76 S CB -0.440 62.737 63.200 -0.039 0.000 0.773 76 S HN 0.290 8.399 8.310 -0.074 0.156 0.504 77 G N 2.092 110.660 108.800 -0.387 0.000 2.498 77 G HA2 -0.205 nan 3.960 nan 0.000 0.219 77 G HA3 -0.205 nan 3.960 nan 0.000 0.219 77 G C 0.136 174.498 174.900 -0.897 0.000 1.119 77 G CA 1.587 46.078 45.100 -1.015 0.000 0.766 77 G HN 0.208 8.288 8.290 -0.291 0.036 0.552 78 L N -2.345 118.640 121.223 -0.398 0.000 2.376 78 L HA -0.222 nan 4.340 nan 0.000 0.219 78 L C -0.164 176.616 176.870 -0.150 0.000 1.133 78 L CA 0.944 55.638 54.840 -0.243 0.000 0.816 78 L CB -0.044 41.943 42.059 -0.120 0.000 0.933 78 L HN -0.719 7.309 8.230 -0.262 0.046 0.449 79 D N -1.597 118.736 120.400 -0.112 0.000 2.392 79 D HA 0.147 nan 4.640 nan 0.000 0.228 79 D C -0.212 176.156 176.300 0.113 0.000 1.074 79 D CA -1.827 52.190 54.000 0.029 0.000 0.838 79 D CB 0.646 41.475 40.800 0.049 0.000 1.067 79 D HN -0.642 7.481 8.370 -0.151 0.156 0.511 80 Y N 5.126 125.519 120.300 0.156 0.000 2.680 80 Y HA -0.309 nan 4.550 nan 0.000 0.303 80 Y C 0.892 176.847 175.900 0.091 0.000 1.166 80 Y CA 1.924 60.127 58.100 0.172 0.000 1.344 80 Y CB -0.657 37.791 38.460 -0.019 0.000 1.002 80 Y HN 0.558 9.043 8.280 0.342 0.000 0.537 81 A N -0.398 122.532 122.820 0.183 0.000 2.167 81 A HA -0.133 nan 4.320 nan 0.000 0.214 81 A C 0.723 178.369 177.584 0.104 0.000 1.151 81 A CA 1.978 54.085 52.037 0.115 0.000 0.735 81 A CB -0.810 18.240 19.000 0.083 0.000 0.802 81 A HN -0.227 8.235 8.150 0.170 -0.210 0.467 82 N N -2.444 116.343 118.700 0.144 0.000 2.236 82 N HA 0.057 nan 4.740 nan 0.000 0.196 82 N C -0.835 174.684 175.510 0.015 0.000 1.114 82 N CA -0.373 52.750 53.050 0.122 0.000 0.859 82 N CB 1.227 39.822 38.487 0.180 0.000 0.982 82 N HN -0.417 7.931 8.380 0.204 0.154 0.493 83 F N 3.327 123.081 119.950 -0.326 0.000 2.572 83 F HA -0.088 nan 4.527 nan 0.000 0.370 83 F C -1.776 173.801 175.800 -0.372 0.000 1.103 83 F CA -1.513 56.022 58.000 -0.775 0.000 1.286 83 F CB 1.126 39.750 39.000 -0.627 0.000 1.105 83 F HN -0.791 7.389 8.300 0.098 0.179 0.583 84 P HA 0.011 nan 4.420 nan 0.000 0.270 84 P C -1.969 175.230 177.300 -0.168 0.000 1.223 84 P CA -0.571 62.298 63.100 -0.386 0.000 0.785 84 P CB 0.742 32.167 31.700 -0.458 0.000 0.923 85 K N -0.210 120.142 120.400 -0.080 0.000 2.312 85 K HA 0.065 nan 4.320 nan 0.000 0.287 85 K C -0.591 175.998 176.600 -0.019 0.000 1.062 85 K CA -0.409 55.872 56.287 -0.010 0.000 0.934 85 K CB 0.581 33.076 32.500 -0.009 0.000 1.027 85 K HN 0.160 8.354 8.250 -0.092 0.000 0.478 86 I N 3.960 124.545 120.570 0.025 0.000 2.342 86 I HA 0.051 nan 4.170 nan 0.000 0.291 86 I C -0.752 175.372 176.117 0.012 0.000 1.010 86 I CA -0.748 60.562 61.300 0.016 0.000 1.308 86 I CB 0.953 38.990 38.000 0.062 0.000 1.400 86 I HN 0.324 8.573 8.210 0.065 0.000 0.488 87 T N 5.856 120.410 114.554 0.001 0.000 2.786 87 T HA 0.368 nan 4.350 nan 0.000 0.283 87 T C -1.506 173.198 174.700 0.008 0.000 0.992 87 T CA -1.236 60.867 62.100 0.005 0.000 0.954 87 T CB 0.987 69.856 68.868 0.003 0.000 0.934 87 T HN 0.188 8.422 8.240 -0.009 0.000 0.440 88 L N 4.300 125.531 121.223 0.014 0.000 2.365 88 L HA 0.935 nan 4.340 nan 0.000 0.273 88 L C -0.631 176.254 176.870 0.025 0.000 1.000 88 L CA -1.113 53.739 54.840 0.020 0.000 0.819 88 L CB 2.438 44.508 42.059 0.018 0.000 1.284 88 L HN 0.208 8.446 8.230 0.014 0.000 0.418 89 I N -1.549 119.041 120.570 0.034 0.000 2.648 89 I HA 0.468 nan 4.170 nan 0.000 0.304 89 I C -1.199 174.941 176.117 0.038 0.000 1.009 89 I CA -2.076 59.243 61.300 0.032 0.000 1.114 89 I CB 3.563 41.583 38.000 0.032 0.000 1.293 89 I HN 0.843 9.079 8.210 0.043 0.000 0.449 90 E N 3.080 123.298 120.200 0.031 0.000 2.376 90 E HA -0.204 nan 4.350 nan 0.000 0.266 90 E C -0.190 176.431 176.600 0.035 0.000 1.009 90 E CA 0.284 56.702 56.400 0.031 0.000 0.902 90 E CB 0.665 30.379 29.700 0.023 0.000 0.972 90 E HN 0.391 8.766 8.360 0.026 0.000 0.439 91 N N 8.333 127.057 118.700 0.040 0.000 3.193 91 N HA -0.066 nan 4.740 nan 0.000 0.312 91 N C 0.512 176.037 175.510 0.026 0.000 1.261 91 N CA -0.999 52.075 53.050 0.040 0.000 1.208 91 N CB -1.215 37.301 38.487 0.048 0.000 1.471 91 N HN 0.346 8.750 8.380 0.042 0.000 0.548 92 K N 2.797 123.210 120.400 0.023 0.000 2.288 92 K HA -0.207 nan 4.320 nan 0.000 0.201 92 K C 0.784 177.392 176.600 0.014 0.000 1.048 92 K CA 2.726 59.023 56.287 0.016 0.000 0.956 92 K CB -0.134 32.375 32.500 0.015 0.000 0.746 92 K HN 0.227 8.426 8.250 0.025 0.066 0.461 93 M N -3.618 115.991 119.600 0.015 0.000 2.446 93 M HA -0.140 nan 4.480 nan 0.000 0.263 93 M C -0.522 175.782 176.300 0.007 0.000 1.066 93 M CA 0.299 55.605 55.300 0.011 0.000 1.087 93 M CB -0.210 32.397 32.600 0.011 0.000 1.406 93 M HN -0.549 7.719 8.290 0.019 0.033 0.459 94 K N -3.902 116.503 120.400 0.009 0.000 3.244 94 K HA -0.382 nan 4.320 nan 0.000 0.270 94 K C -0.648 175.951 176.600 -0.001 0.000 1.016 94 K CA -0.068 56.223 56.287 0.005 0.000 0.754 94 K CB -2.547 29.955 32.500 0.004 0.000 1.326 94 K HN -0.515 7.646 8.250 0.013 0.098 0.465 95 V N -0.583 119.329 119.914 -0.003 0.000 2.508 95 V HA -0.100 nan 4.120 nan 0.000 0.281 95 V C -0.084 175.995 176.094 -0.024 0.000 1.041 95 V CA 1.257 63.546 62.300 -0.019 0.000 1.016 95 V CB 0.159 31.963 31.823 -0.031 0.000 0.984 95 V HN -0.216 8.323 8.190 0.004 -0.347 0.478 96 D N 3.518 123.900 120.400 -0.029 0.000 2.500 96 D HA 0.007 nan 4.640 nan 0.000 0.217 96 D C -0.352 175.921 176.300 -0.046 0.000 1.159 96 D CA 0.089 54.070 54.000 -0.033 0.000 0.828 96 D CB 0.778 41.563 40.800 -0.025 0.000 1.039 96 D HN 0.302 8.656 8.370 -0.027 0.000 0.512 97 E N 0.359 120.530 120.200 -0.048 0.000 2.227 97 E HA 0.098 nan 4.350 nan 0.000 0.268 97 E C -0.805 175.758 176.600 -0.062 0.000 0.990 97 E CA -1.212 55.161 56.400 -0.045 0.000 0.856 97 E CB 1.204 30.889 29.700 -0.026 0.000 1.159 97 E HN -0.347 7.986 8.360 -0.046 0.000 0.401 98 M N -1.713 117.874 119.600 -0.022 0.000 2.245 98 M HA 0.180 nan 4.480 nan 0.000 0.344 98 M C -0.451 175.817 176.300 -0.055 0.000 1.170 98 M CA 0.548 55.847 55.300 -0.000 0.000 1.135 98 M CB 0.782 33.520 32.600 0.231 0.000 1.574 98 M HN -0.049 8.239 8.290 -0.003 0.000 0.452 99 V N 4.124 123.919 119.914 -0.198 0.000 2.398 99 V HA 0.303 nan 4.120 nan 0.000 0.286 99 V C -0.957 175.125 176.094 -0.019 0.000 1.026 99 V CA -0.562 61.644 62.300 -0.157 0.000 0.868 99 V CB 0.741 32.372 31.823 -0.320 0.000 0.982 99 V HN 0.703 8.676 8.190 -0.362 0.000 0.443 100 T N 8.257 122.845 114.554 0.056 0.000 2.792 100 T HA 0.499 nan 4.350 nan 0.000 0.280 100 T C -0.957 173.791 174.700 0.080 0.000 0.990 100 T CA -0.770 61.395 62.100 0.109 0.000 0.960 100 T CB 1.022 69.969 68.868 0.131 0.000 0.939 100 T HN 0.218 8.482 8.240 0.040 0.000 0.439 101 V N 8.418 128.386 119.914 0.091 0.000 2.334 101 V HA 0.403 nan 4.120 nan 0.000 0.281 101 V C -1.581 174.529 176.094 0.027 0.000 1.016 101 V CA -1.053 61.280 62.300 0.054 0.000 0.832 101 V CB 1.076 32.940 31.823 0.069 0.000 0.999 101 V HN 1.096 9.358 8.190 0.119 0.000 0.439 102 R N 4.645 125.127 120.500 -0.030 0.000 2.758 102 R HA 0.487 nan 4.340 nan 0.000 0.265 102 R C -0.434 175.805 176.300 -0.102 0.000 1.016 102 R CA -1.314 54.734 56.100 -0.087 0.000 1.040 102 R CB 1.775 31.951 30.300 -0.206 0.000 1.152 102 R HN 0.299 8.544 8.270 -0.041 0.000 0.503 103 D N -2.425 117.913 120.400 -0.103 0.000 2.723 103 D HA -0.365 nan 4.640 nan 0.000 0.236 103 D C -0.310 175.968 176.300 -0.037 0.000 1.138 103 D CA 1.490 55.445 54.000 -0.075 0.000 0.676 103 D CB -1.551 39.185 40.800 -0.106 0.000 1.069 103 D HN 0.208 8.519 8.370 -0.099 0.000 0.430 104 I N -0.515 120.044 120.570 -0.019 0.000 2.517 104 I HA -0.074 nan 4.170 nan 0.000 0.285 104 I C 0.321 176.436 176.117 -0.004 0.000 1.106 104 I CA 0.439 61.735 61.300 -0.007 0.000 1.402 104 I CB 0.432 38.435 38.000 0.006 0.000 1.399 104 I HN -0.017 8.184 8.210 -0.015 0.000 0.535 105 T N 9.277 123.827 114.554 -0.007 0.000 2.867 105 T HA 0.060 nan 4.350 nan 0.000 0.297 105 T C -0.922 173.775 174.700 -0.005 0.000 0.989 105 T CA 0.961 63.057 62.100 -0.006 0.000 1.159 105 T CB -0.365 68.498 68.868 -0.009 0.000 0.928 105 T HN 0.343 8.578 8.240 -0.009 0.000 0.538 106 L N 7.873 129.092 121.223 -0.005 0.000 2.409 106 L HA 0.515 nan 4.340 nan 0.000 0.272 106 L C -2.329 174.530 176.870 -0.019 0.000 0.980 106 L CA -0.375 54.460 54.840 -0.008 0.000 0.826 106 L CB 3.912 45.970 42.059 -0.001 0.000 1.268 106 L HN 0.420 8.648 8.230 -0.003 0.000 0.407 107 T N 1.429 115.964 114.554 -0.031 0.000 2.881 107 T HA 0.547 nan 4.350 nan 0.000 0.291 107 T C -1.541 173.123 174.700 -0.061 0.000 0.990 107 T CA -1.535 60.539 62.100 -0.044 0.000 0.976 107 T CB 0.876 69.713 68.868 -0.050 0.000 0.970 107 T HN 0.118 8.339 8.240 -0.032 0.000 0.438 108 S N 2.953 118.613 115.700 -0.066 0.000 2.851 108 S HA 0.656 nan 4.470 nan 0.000 0.317 108 S C -1.840 172.716 174.600 -0.074 0.000 1.144 108 S CA -2.118 56.039 58.200 -0.071 0.000 0.862 108 S CB 1.817 64.984 63.200 -0.055 0.000 1.259 108 S HN 0.739 8.904 8.310 -0.064 0.108 0.564 109 T N 2.529 117.047 114.554 -0.059 0.000 2.879 109 T HA 0.563 nan 4.350 nan 0.000 0.290 109 T C -1.066 173.631 174.700 -0.005 0.000 0.993 109 T CA -0.083 61.991 62.100 -0.042 0.000 0.975 109 T CB 2.021 70.840 68.868 -0.082 0.000 0.981 109 T HN -0.076 8.135 8.240 -0.049 0.000 0.439 110 c N 6.129 124.770 118.600 0.068 0.000 2.610 110 c HA 0.400 nan 4.570 nan 0.000 0.382 110 c C 1.565 175.753 174.090 0.163 0.000 1.287 110 c CA -2.316 54.079 56.329 0.110 0.000 1.640 110 c CB -1.492 41.151 42.510 0.222 0.000 2.335 110 c HN 0.954 9.238 8.230 0.090 0.000 0.577 111 E N 6.427 126.685 120.200 0.097 0.000 2.333 111 E HA -0.480 nan 4.350 nan 0.000 0.200 111 E C 0.339 177.157 176.600 0.363 0.000 1.010 111 E CA 2.509 59.070 56.400 0.268 0.000 0.841 111 E CB -0.426 29.365 29.700 0.152 0.000 0.757 111 E HN 0.504 8.868 8.360 0.006 0.000 0.508 112 H N -2.834 116.309 119.070 0.123 0.000 2.502 112 H HA -0.037 nan 4.556 nan 0.000 0.283 112 H C 0.570 175.698 175.328 -0.333 0.000 1.015 112 H CA 1.202 57.184 56.048 -0.110 0.000 1.298 112 H CB 0.630 30.309 29.762 -0.139 0.000 1.411 112 H HN -0.034 8.235 8.280 0.098 0.070 0.556 113 H N -5.209 114.043 119.070 0.304 0.000 3.650 113 H HA 0.024 nan 4.556 nan 0.000 0.260 113 H C -0.706 174.831 175.328 0.347 0.000 1.194 113 H CA -0.443 55.743 56.048 0.230 0.000 1.135 113 H CB 2.057 31.934 29.762 0.192 0.000 1.612 113 H HN -0.500 7.986 8.280 0.396 0.031 0.703 114 F N -2.528 117.535 119.950 0.189 0.000 3.039 114 F HA -0.425 nan 4.527 nan 0.000 0.287 114 F C -1.135 174.766 175.800 0.168 0.000 0.956 114 F CA 0.994 59.095 58.000 0.168 0.000 0.971 114 F CB -2.481 36.612 39.000 0.156 0.000 0.943 114 F HN -0.003 8.699 8.300 0.670 0.000 0.766 115 V N -0.654 119.438 119.914 0.296 0.000 2.815 115 V HA 0.260 nan 4.120 nan 0.000 0.314 115 V C -0.553 175.624 176.094 0.138 0.000 1.064 115 V CA -1.619 60.803 62.300 0.204 0.000 0.952 115 V CB 3.695 35.653 31.823 0.225 0.000 1.020 115 V HN -0.631 7.750 8.190 0.320 0.000 0.439 116 T N 6.302 120.908 114.554 0.087 0.000 2.933 116 T HA 0.014 nan 4.350 nan 0.000 0.306 116 T C -0.673 174.118 174.700 0.151 0.000 1.045 116 T CA 1.965 64.098 62.100 0.055 0.000 1.143 116 T CB -0.217 68.602 68.868 -0.081 0.000 1.003 116 T HN 0.178 8.450 8.240 0.054 0.000 0.540 117 I N 6.261 126.847 120.570 0.027 0.000 2.410 117 I HA 0.417 nan 4.170 nan 0.000 0.286 117 I C -2.441 173.655 176.117 -0.035 0.000 1.009 117 I CA -0.678 60.560 61.300 -0.102 0.000 1.111 117 I CB 2.559 40.407 38.000 -0.253 0.000 1.262 117 I HN 0.531 8.733 8.210 -0.014 0.000 0.443 118 D N 7.896 128.312 120.400 0.027 0.000 2.492 118 D HA 0.753 nan 4.640 nan 0.000 0.248 118 D C -1.661 174.645 176.300 0.011 0.000 1.101 118 D CA -1.527 52.501 54.000 0.048 0.000 0.840 118 D CB 3.198 44.092 40.800 0.157 0.000 1.209 118 D HN 0.367 8.754 8.370 0.028 0.000 0.524 119 G N 3.643 112.442 108.800 -0.003 0.000 2.650 119 G HA2 0.663 nan 3.960 nan 0.000 0.310 119 G HA3 0.663 nan 3.960 nan 0.000 0.310 119 G C -2.922 171.981 174.900 0.005 0.000 1.270 119 G CA 0.308 45.408 45.100 0.001 0.000 0.810 119 G HN 0.665 8.951 8.290 -0.006 0.000 0.493 120 K N -1.888 118.518 120.400 0.009 0.000 2.464 120 K HA 0.828 nan 4.320 nan 0.000 0.253 120 K C -2.305 174.302 176.600 0.012 0.000 0.933 120 K CA -1.449 54.842 56.287 0.007 0.000 0.801 120 K CB 4.940 37.442 32.500 0.004 0.000 1.271 120 K HN 0.681 8.938 8.250 0.013 0.000 0.430 121 A N 1.804 124.631 122.820 0.013 0.000 2.355 121 A HA 0.896 nan 4.320 nan 0.000 0.324 121 A C -1.858 175.743 177.584 0.027 0.000 1.117 121 A CA -1.939 50.114 52.037 0.027 0.000 0.785 121 A CB 3.135 22.154 19.000 0.032 0.000 1.254 121 A HN 0.656 8.810 8.150 0.008 0.000 0.453 122 T N 3.508 118.096 114.554 0.057 0.000 2.840 122 T HA 0.650 nan 4.350 nan 0.000 0.287 122 T C -1.746 173.055 174.700 0.168 0.000 0.991 122 T CA -0.188 61.959 62.100 0.078 0.000 0.964 122 T CB 1.337 70.223 68.868 0.031 0.000 0.954 122 T HN 0.551 8.836 8.240 0.074 0.000 0.438 123 V N 6.443 126.438 119.914 0.135 0.000 2.680 123 V HA 0.996 nan 4.120 nan 0.000 0.309 123 V C -2.323 173.840 176.094 0.115 0.000 1.052 123 V CA -1.828 60.526 62.300 0.090 0.000 0.908 123 V CB 3.254 35.105 31.823 0.046 0.000 1.001 123 V HN 0.888 9.141 8.190 0.105 0.000 0.431 124 A N 4.793 127.589 122.820 -0.039 0.000 2.572 124 A HA 1.111 nan 4.320 nan 0.000 0.295 124 A C -3.061 174.464 177.584 -0.098 0.000 1.072 124 A CA -1.129 50.893 52.037 -0.025 0.000 0.691 124 A CB 3.623 22.622 19.000 -0.002 0.000 1.291 124 A HN 0.628 8.636 8.150 -0.236 0.000 0.404 125 Y N -3.428 116.852 120.300 -0.034 0.000 2.624 125 Y HA 0.780 nan 4.550 nan 0.000 0.334 125 Y C -3.073 172.946 175.900 0.199 0.000 1.155 125 Y CA -1.842 56.308 58.100 0.084 0.000 1.046 125 Y CB 2.683 41.153 38.460 0.017 0.000 1.316 125 Y HN 0.526 8.827 8.280 0.035 0.000 0.457 126 I N 1.352 122.024 120.570 0.170 0.000 2.328 126 I HA 0.368 nan 4.170 nan 0.000 0.287 126 I C -1.998 174.145 176.117 0.044 0.000 1.012 126 I CA -3.317 57.974 61.300 -0.014 0.000 1.195 126 I CB 0.653 38.660 38.000 0.012 0.000 1.350 126 I HN -0.024 8.423 8.210 0.396 0.000 0.464 127 P HA -0.125 nan 4.420 nan 0.000 0.262 127 P C -1.950 175.410 177.300 0.099 0.000 1.182 127 P CA 0.290 63.461 63.100 0.119 0.000 0.761 127 P CB 0.335 32.050 31.700 0.025 0.000 0.795 128 K N 3.995 124.472 120.400 0.128 0.000 3.216 128 K HA 0.063 nan 4.320 nan 0.000 0.207 128 K C -0.026 176.612 176.600 0.063 0.000 1.115 128 K CA 0.222 56.555 56.287 0.076 0.000 1.370 128 K CB 1.098 33.641 32.500 0.072 0.000 1.892 128 K HN 0.365 8.723 8.250 0.180 0.000 0.473 129 D N -3.128 117.307 120.400 0.059 0.000 2.213 129 D HA 0.180 nan 4.640 nan 0.000 0.205 129 D C -0.319 176.013 176.300 0.054 0.000 0.961 129 D CA 1.994 56.021 54.000 0.046 0.000 0.853 129 D CB 1.583 42.404 40.800 0.034 0.000 0.967 129 D HN 0.161 8.567 8.370 0.060 0.000 0.496 130 S N -3.455 112.288 115.700 0.072 0.000 2.570 130 S HA 0.607 nan 4.470 nan 0.000 0.286 130 S C -1.373 173.305 174.600 0.129 0.000 1.099 130 S CA -1.123 57.123 58.200 0.077 0.000 0.913 130 S CB 3.108 66.339 63.200 0.051 0.000 1.085 130 S HN -0.450 7.910 8.310 0.083 0.000 0.480 131 V N 0.902 120.891 119.914 0.125 0.000 2.435 131 V HA 0.505 nan 4.120 nan 0.000 0.290 131 V C -1.312 174.856 176.094 0.124 0.000 1.030 131 V CA -1.094 61.320 62.300 0.190 0.000 0.881 131 V CB 1.645 33.554 31.823 0.142 0.000 0.983 131 V HN 0.677 8.920 8.190 0.088 0.000 0.445 132 I N 6.184 126.824 120.570 0.118 0.000 2.577 132 I HA 0.487 nan 4.170 nan 0.000 0.300 132 I C -0.364 175.783 176.117 0.050 0.000 0.990 132 I CA -1.746 59.565 61.300 0.019 0.000 1.283 132 I CB 3.091 41.021 38.000 -0.118 0.000 1.411 132 I HN -0.167 8.189 8.210 0.242 0.000 0.515 133 G N 4.789 113.601 108.800 0.021 0.000 2.343 133 G HA2 0.022 nan 3.960 nan 0.000 0.254 133 G HA3 0.022 nan 3.960 nan 0.000 0.254 133 G C 0.308 175.222 174.900 0.023 0.000 1.277 133 G CA -0.340 44.774 45.100 0.024 0.000 0.909 133 G HN -0.218 8.076 8.290 0.006 0.000 0.502 134 L N 3.791 125.039 121.223 0.042 0.000 2.034 134 L HA -0.612 nan 4.340 nan 0.000 0.217 134 L C 1.808 178.688 176.870 0.016 0.000 1.077 134 L CA 3.335 58.201 54.840 0.044 0.000 0.769 134 L CB -0.293 41.792 42.059 0.044 0.000 0.890 134 L HN 0.358 8.616 8.230 0.048 0.000 0.435 135 S N -2.728 112.974 115.700 0.004 0.000 2.383 135 S HA -0.366 nan 4.470 nan 0.000 0.229 135 S C 1.985 176.568 174.600 -0.027 0.000 1.030 135 S CA 2.695 60.889 58.200 -0.011 0.000 1.002 135 S CB -0.693 62.499 63.200 -0.014 0.000 0.829 135 S HN 0.002 8.316 8.310 0.006 0.000 0.467 136 K N 1.217 121.597 120.400 -0.034 0.000 2.103 136 K HA -0.259 nan 4.320 nan 0.000 0.207 136 K C 2.178 178.741 176.600 -0.062 0.000 1.048 136 K CA 2.089 58.339 56.287 -0.061 0.000 0.930 136 K CB -0.866 31.599 32.500 -0.058 0.000 0.716 136 K HN -0.385 7.744 8.250 -0.022 0.108 0.444 137 I N -0.138 120.410 120.570 -0.037 0.000 2.179 137 I HA -0.560 nan 4.170 nan 0.000 0.242 137 I C 1.535 177.647 176.117 -0.009 0.000 1.088 137 I CA 3.787 65.072 61.300 -0.024 0.000 1.357 137 I CB -0.557 37.442 38.000 -0.001 0.000 1.051 137 I HN -0.453 7.634 8.210 -0.024 0.109 0.409 138 N N -0.547 118.148 118.700 -0.009 0.000 2.104 138 N HA -0.360 nan 4.740 nan 0.000 0.190 138 N C 2.430 177.930 175.510 -0.016 0.000 1.024 138 N CA 3.682 56.729 53.050 -0.006 0.000 0.853 138 N CB -0.217 38.265 38.487 -0.009 0.000 1.008 138 N HN -0.711 7.663 8.380 -0.009 0.000 0.424 139 R N -0.221 120.251 120.500 -0.046 0.000 2.081 139 R HA -0.277 nan 4.340 nan 0.000 0.235 139 R C 2.436 178.682 176.300 -0.091 0.000 1.131 139 R CA 3.389 59.441 56.100 -0.080 0.000 0.960 139 R CB -0.185 30.039 30.300 -0.127 0.000 0.856 139 R HN -0.012 8.149 8.270 -0.049 0.080 0.436 140 I N -0.101 120.414 120.570 -0.092 0.000 2.226 140 I HA -0.468 nan 4.170 nan 0.000 0.245 140 I C 1.800 178.040 176.117 0.205 0.000 1.100 140 I CA 4.297 65.584 61.300 -0.022 0.000 1.374 140 I CB -0.283 37.743 38.000 0.043 0.000 1.057 140 I HN 0.089 8.245 8.210 -0.090 0.000 0.413 141 V N -0.099 119.897 119.914 0.136 0.000 2.255 141 V HA -0.575 nan 4.120 nan 0.000 0.247 141 V C 1.934 178.105 176.094 0.128 0.000 1.051 141 V CA 4.561 66.950 62.300 0.149 0.000 1.018 141 V CB -1.026 30.840 31.823 0.071 0.000 0.641 141 V HN -0.174 8.058 8.190 0.069 0.000 0.445 142 Q N -0.172 119.664 119.800 0.060 0.000 2.096 142 Q HA -0.408 nan 4.340 nan 0.000 0.204 142 Q C 1.977 177.983 176.000 0.010 0.000 0.982 142 Q CA 3.269 59.084 55.803 0.020 0.000 0.850 142 Q CB -0.015 28.718 28.738 -0.008 0.000 0.901 142 Q HN -0.290 8.003 8.270 0.039 0.000 0.422 143 F N 1.397 121.246 119.950 -0.168 0.000 2.025 143 F HA -0.452 nan 4.527 nan 0.000 0.297 143 F C 2.181 177.799 175.800 -0.304 0.000 1.132 143 F CA 3.679 61.487 58.000 -0.320 0.000 1.191 143 F CB -0.027 38.632 39.000 -0.568 0.000 0.963 143 F HN -0.035 8.324 8.300 0.099 0.000 0.481 144 F N -2.953 116.969 119.950 -0.046 0.000 2.269 144 F HA -0.377 nan 4.527 nan 0.000 0.301 144 F C 0.855 176.568 175.800 -0.146 0.000 1.082 144 F CA 2.982 60.897 58.000 -0.141 0.000 1.360 144 F CB -0.595 38.437 39.000 0.052 0.000 1.041 144 F HN -0.475 7.951 8.300 0.210 0.000 0.512 145 A N -3.361 119.488 122.820 0.048 0.000 1.969 145 A HA -0.150 nan 4.320 nan 0.000 0.218 145 A C 1.372 178.911 177.584 -0.074 0.000 1.169 145 A CA 1.604 53.639 52.037 -0.003 0.000 0.635 145 A CB 0.058 19.057 19.000 -0.002 0.000 0.810 145 A HN -0.346 7.742 8.150 0.080 0.110 0.445 146 Q N -1.626 118.086 119.800 -0.146 0.000 3.223 146 Q HA -0.066 nan 4.340 nan 0.000 0.299 146 Q C -1.360 174.554 176.000 -0.143 0.000 1.385 146 Q CA -0.626 55.077 55.803 -0.166 0.000 0.942 146 Q CB -2.141 26.477 28.738 -0.200 0.000 1.748 146 Q HN -0.267 7.785 8.270 -0.173 0.114 0.523 147 R N -0.866 119.605 120.500 -0.048 0.000 2.716 147 R HA 0.292 nan 4.340 nan 0.000 0.271 147 R C -3.183 173.107 176.300 -0.016 0.000 1.028 147 R CA -2.689 53.399 56.100 -0.020 0.000 0.883 147 R CB 2.363 32.593 30.300 -0.115 0.000 1.250 147 R HN -0.154 8.030 8.270 -0.043 0.061 0.465 148 P HA -0.061 nan 4.420 nan 0.000 0.276 148 P C -1.593 175.653 177.300 -0.090 0.000 1.264 148 P CA 0.073 63.026 63.100 -0.246 0.000 0.769 148 P CB 0.321 31.781 31.700 -0.401 0.000 0.840 149 Q N 4.107 123.879 119.800 -0.047 0.000 2.712 149 Q HA 0.434 nan 4.340 nan 0.000 0.267 149 Q C -1.602 174.382 176.000 -0.027 0.000 1.062 149 Q CA -2.109 53.682 55.803 -0.019 0.000 0.888 149 Q CB 4.774 33.509 28.738 -0.004 0.000 1.374 149 Q HN 0.875 9.117 8.270 -0.046 0.000 0.498 150 V N 0.578 120.485 119.914 -0.012 0.000 2.610 150 V HA 0.189 nan 4.120 nan 0.000 0.298 150 V C 0.120 176.231 176.094 0.030 0.000 1.067 150 V CA -0.624 61.662 62.300 -0.024 0.000 0.894 150 V CB 2.528 34.326 31.823 -0.042 0.000 1.015 150 V HN 0.187 8.379 8.190 0.004 0.000 0.432 151 Q N 7.608 127.461 119.800 0.088 0.000 2.173 151 Q HA -0.415 nan 4.340 nan 0.000 0.208 151 Q C 1.279 177.310 176.000 0.051 0.000 0.989 151 Q CA 3.664 59.521 55.803 0.090 0.000 0.872 151 Q CB 0.175 29.021 28.738 0.180 0.000 0.909 151 Q HN 0.671 9.032 8.270 0.152 0.000 0.420 152 E N -2.180 118.043 120.200 0.039 0.000 2.110 152 E HA -0.297 nan 4.350 nan 0.000 0.193 152 E C 2.441 179.050 176.600 0.015 0.000 0.988 152 E CA 3.361 59.776 56.400 0.026 0.000 0.804 152 E CB -0.831 28.882 29.700 0.022 0.000 0.745 152 E HN 0.472 8.833 8.360 0.039 0.022 0.458 153 R N -0.649 119.860 120.500 0.014 0.000 2.062 153 R HA -0.184 nan 4.340 nan 0.000 0.226 153 R C 2.079 178.375 176.300 -0.007 0.000 1.125 153 R CA 2.735 58.840 56.100 0.007 0.000 0.966 153 R CB 0.062 30.372 30.300 0.018 0.000 0.861 153 R HN -0.367 7.804 8.270 0.018 0.110 0.433 154 L N -1.189 120.038 121.223 0.007 0.000 2.021 154 L HA -0.436 nan 4.340 nan 0.000 0.215 154 L C 1.683 178.534 176.870 -0.031 0.000 1.074 154 L CA 3.634 58.477 54.840 0.006 0.000 0.760 154 L CB -0.519 41.557 42.059 0.027 0.000 0.889 154 L HN 0.026 8.266 8.230 0.017 0.000 0.433 155 T N 0.725 115.270 114.554 -0.014 0.000 2.684 155 T HA -0.393 nan 4.350 nan 0.000 0.267 155 T C 2.393 177.058 174.700 -0.059 0.000 1.036 155 T CA 4.825 66.912 62.100 -0.022 0.000 1.148 155 T CB -0.684 68.188 68.868 0.006 0.000 0.863 155 T HN -0.203 8.040 8.240 0.005 0.000 0.436 156 Q N 0.849 120.616 119.800 -0.056 0.000 2.061 156 Q HA -0.351 nan 4.340 nan 0.000 0.204 156 Q C 2.296 178.215 176.000 -0.134 0.000 0.984 156 Q CA 3.248 59.009 55.803 -0.071 0.000 0.846 156 Q CB -0.865 27.846 28.738 -0.044 0.000 0.902 156 Q HN -0.576 7.603 8.270 -0.035 0.071 0.421 157 Q N -0.386 119.299 119.800 -0.191 0.000 2.061 157 Q HA -0.333 nan 4.340 nan 0.000 0.204 157 Q C 2.670 178.302 176.000 -0.614 0.000 0.984 157 Q CA 3.249 58.812 55.803 -0.400 0.000 0.846 157 Q CB -0.062 28.403 28.738 -0.455 0.000 0.902 157 Q HN 0.031 8.220 8.270 -0.135 0.000 0.421 158 I N -0.553 119.739 120.570 -0.464 0.000 2.208 158 I HA -0.516 nan 4.170 nan 0.000 0.245 158 I C 1.858 177.869 176.117 -0.178 0.000 1.097 158 I CA 3.640 64.760 61.300 -0.301 0.000 1.363 158 I CB -0.378 37.564 38.000 -0.096 0.000 1.051 158 I HN -0.221 7.795 8.210 -0.324 0.000 0.413 159 L N -0.005 121.130 121.223 -0.147 0.000 1.971 159 L HA -0.405 nan 4.340 nan 0.000 0.215 159 L C 1.687 178.502 176.870 -0.092 0.000 1.072 159 L CA 3.763 58.537 54.840 -0.109 0.000 0.758 159 L CB -0.301 41.701 42.059 -0.095 0.000 0.889 159 L HN -0.488 7.654 8.230 -0.146 0.000 0.433 160 I N -1.913 118.596 120.570 -0.101 0.000 2.163 160 I HA -0.675 nan 4.170 nan 0.000 0.243 160 I C 1.617 177.714 176.117 -0.034 0.000 1.085 160 I CA 4.285 65.546 61.300 -0.065 0.000 1.347 160 I CB -0.668 37.293 38.000 -0.065 0.000 1.044 160 I HN -0.203 7.931 8.210 -0.127 0.000 0.408 161 A N 0.080 122.871 122.820 -0.048 0.000 1.892 161 A HA -0.360 nan 4.320 nan 0.000 0.218 161 A C 2.014 179.656 177.584 0.096 0.000 1.188 161 A CA 3.420 55.523 52.037 0.110 0.000 0.631 161 A CB -0.935 18.213 19.000 0.246 0.000 0.822 161 A HN 0.043 8.093 8.150 -0.167 0.000 0.447 162 L N -2.701 118.536 121.223 0.024 0.000 2.046 162 L HA -0.507 nan 4.340 nan 0.000 0.208 162 L C 2.510 179.355 176.870 -0.042 0.000 1.077 162 L CA 3.068 57.892 54.840 -0.027 0.000 0.747 162 L CB -0.423 41.587 42.059 -0.081 0.000 0.896 162 L HN -0.028 8.195 8.230 -0.011 0.000 0.432 163 Q N -1.224 118.560 119.800 -0.028 0.000 2.061 163 Q HA -0.422 nan 4.340 nan 0.000 0.204 163 Q C 2.775 178.773 176.000 -0.003 0.000 0.984 163 Q CA 3.735 59.531 55.803 -0.013 0.000 0.846 163 Q CB -0.173 28.559 28.738 -0.009 0.000 0.902 163 Q HN 0.138 8.388 8.270 -0.033 0.000 0.421 164 T N 2.172 116.729 114.554 0.005 0.000 2.652 164 T HA -0.257 nan 4.350 nan 0.000 0.267 164 T C 1.875 176.583 174.700 0.012 0.000 1.039 164 T CA 4.096 66.202 62.100 0.009 0.000 1.153 164 T CB -0.345 68.533 68.868 0.017 0.000 0.863 164 T HN -0.070 8.174 8.240 0.007 0.000 0.428 165 L N -0.739 120.499 121.223 0.026 0.000 2.046 165 L HA -0.273 nan 4.340 nan 0.000 0.208 165 L C 2.017 178.881 176.870 -0.009 0.000 1.077 165 L CA 2.908 57.762 54.840 0.024 0.000 0.747 165 L CB 0.093 42.187 42.059 0.058 0.000 0.896 165 L HN -0.223 8.034 8.230 0.044 0.000 0.432 166 L N -5.714 115.485 121.223 -0.040 0.000 2.418 166 L HA -0.018 nan 4.340 nan 0.000 0.218 166 L C 0.930 177.804 176.870 0.007 0.000 1.125 166 L CA 0.277 55.090 54.840 -0.046 0.000 0.835 166 L CB 0.363 42.348 42.059 -0.123 0.000 0.953 166 L HN -0.055 8.146 8.230 -0.047 0.000 0.454 167 G N -0.954 107.852 108.800 0.009 0.000 2.246 167 G HA2 -0.443 nan 3.960 nan 0.000 0.273 167 G HA3 -0.443 nan 3.960 nan 0.000 0.273 167 G C -1.403 173.517 174.900 0.033 0.000 1.055 167 G CA 0.785 45.897 45.100 0.019 0.000 0.851 167 G HN -0.139 8.122 8.290 0.001 0.030 0.500 168 T N -1.508 113.070 114.554 0.041 0.000 2.956 168 T HA 0.202 nan 4.350 nan 0.000 0.312 168 T C -2.187 172.549 174.700 0.059 0.000 1.151 168 T CA -1.008 61.130 62.100 0.063 0.000 1.024 168 T CB 2.905 71.842 68.868 0.114 0.000 1.140 168 T HN -0.726 7.532 8.240 0.029 0.000 0.473 169 N N 0.050 118.784 118.700 0.057 0.000 2.422 169 N HA -0.054 nan 4.740 nan 0.000 0.181 169 N C -0.211 175.358 175.510 0.099 0.000 1.080 169 N CA 0.475 53.557 53.050 0.053 0.000 0.893 169 N CB 0.360 38.868 38.487 0.035 0.000 0.973 169 N HN 0.340 8.750 8.380 0.051 0.000 0.456 170 N N 0.685 119.471 118.700 0.143 0.000 2.892 170 N HA -0.035 nan 4.740 nan 0.000 0.300 170 N C -2.139 173.604 175.510 0.389 0.000 1.211 170 N CA 0.354 53.571 53.050 0.278 0.000 1.158 170 N CB -1.190 37.405 38.487 0.180 0.000 1.455 170 N HN -0.117 8.280 8.380 0.117 0.053 0.524 171 V N 0.354 120.382 119.914 0.190 0.000 2.925 171 V HA 0.797 nan 4.120 nan 0.000 0.311 171 V C -2.465 173.352 176.094 -0.462 0.000 1.104 171 V CA -1.272 60.964 62.300 -0.106 0.000 0.954 171 V CB 4.470 36.257 31.823 -0.060 0.000 1.022 171 V HN 0.007 8.260 8.190 0.169 0.038 0.427 172 A N 4.052 126.356 122.820 -0.861 0.000 2.455 172 A HA 0.948 nan 4.320 nan 0.000 0.300 172 A C -2.737 174.463 177.584 -0.640 0.000 1.040 172 A CA -1.132 50.289 52.037 -1.026 0.000 0.697 172 A CB 3.368 21.030 19.000 -2.230 0.000 1.265 172 A HN 0.700 8.380 8.150 -0.782 0.000 0.407 173 V N 1.876 121.618 119.914 -0.286 0.000 2.638 173 V HA 0.713 nan 4.120 nan 0.000 0.306 173 V C -2.150 174.011 176.094 0.112 0.000 1.052 173 V CA -0.859 61.418 62.300 -0.039 0.000 0.885 173 V CB 3.290 35.083 31.823 -0.050 0.000 0.999 173 V HN 0.672 8.710 8.190 -0.254 0.000 0.424 174 S N 4.424 120.248 115.700 0.207 0.000 2.557 174 S HA 0.964 nan 4.470 nan 0.000 0.291 174 S C -1.894 172.761 174.600 0.091 0.000 1.116 174 S CA -2.102 56.199 58.200 0.168 0.000 0.992 174 S CB 1.908 65.215 63.200 0.179 0.000 1.028 174 S HN 0.672 9.115 8.310 0.221 0.000 0.484 175 I N 6.119 126.728 120.570 0.066 0.000 2.466 175 I HA 0.569 nan 4.170 nan 0.000 0.289 175 I C -2.660 173.485 176.117 0.048 0.000 1.026 175 I CA -0.725 60.604 61.300 0.048 0.000 1.078 175 I CB 3.615 41.640 38.000 0.042 0.000 1.249 175 I HN 0.957 9.208 8.210 0.069 0.000 0.429 176 D N 6.949 127.372 120.400 0.038 0.000 2.408 176 D HA 0.736 nan 4.640 nan 0.000 0.243 176 D C -2.600 173.720 176.300 0.035 0.000 1.075 176 D CA -1.510 52.515 54.000 0.041 0.000 0.832 176 D CB 3.550 44.370 40.800 0.034 0.000 1.162 176 D HN 0.421 8.810 8.370 0.030 0.000 0.515 177 A N 3.618 126.466 122.820 0.047 0.000 2.587 177 A HA 0.853 nan 4.320 nan 0.000 0.293 177 A C -2.710 174.899 177.584 0.040 0.000 1.087 177 A CA -0.915 51.127 52.037 0.009 0.000 0.692 177 A CB 4.258 23.216 19.000 -0.071 0.000 1.291 177 A HN 0.796 8.992 8.150 0.077 0.000 0.407 178 V N 0.222 120.119 119.914 -0.027 0.000 2.398 178 V HA 0.355 nan 4.120 nan 0.000 0.286 178 V C -1.109 174.913 176.094 -0.120 0.000 1.026 178 V CA -0.987 61.281 62.300 -0.054 0.000 0.868 178 V CB 1.563 33.295 31.823 -0.152 0.000 0.982 178 V HN 0.465 8.521 8.190 -0.044 0.108 0.443 179 H N 6.746 125.735 119.070 -0.135 0.000 2.597 179 H HA 0.402 nan 4.556 nan 0.000 0.303 179 H C 0.770 176.015 175.328 -0.138 0.000 1.057 179 H CA -0.941 55.071 56.048 -0.059 0.000 1.261 179 H CB 0.893 30.649 29.762 -0.011 0.000 1.397 179 H HN 0.445 8.823 8.280 0.165 0.000 0.461 180 Y N 4.193 124.544 120.300 0.086 0.000 2.574 180 Y HA -0.241 nan 4.550 nan 0.000 0.294 180 Y C 1.694 177.627 175.900 0.056 0.000 1.142 180 Y CA 3.795 61.929 58.100 0.057 0.000 1.314 180 Y CB -0.654 37.825 38.460 0.032 0.000 0.991 180 Y HN 0.642 9.122 8.280 0.333 0.000 0.555 181 c N 0.048 118.763 118.600 0.191 0.000 2.422 181 c HA -0.342 nan 4.570 nan 0.000 0.279 181 c C 1.270 175.372 174.090 0.019 0.000 1.305 181 c CA 4.663 61.060 56.329 0.113 0.000 1.757 181 c CB -1.775 40.878 42.510 0.239 0.000 1.962 181 c HN 0.407 8.723 8.230 0.243 0.059 0.499 182 V N -1.036 118.901 119.914 0.039 0.000 2.795 182 V HA -0.176 nan 4.120 nan 0.000 0.243 182 V C 1.541 177.617 176.094 -0.031 0.000 1.069 182 V CA 3.641 65.936 62.300 -0.008 0.000 1.089 182 V CB -0.147 31.665 31.823 -0.018 0.000 0.756 182 V HN 0.053 8.139 8.190 0.078 0.151 0.471 183 K N 0.131 120.491 120.400 -0.067 0.000 2.021 183 K HA -0.196 nan 4.320 nan 0.000 0.205 183 K C 1.428 178.034 176.600 0.010 0.000 1.047 183 K CA 3.120 59.355 56.287 -0.086 0.000 0.943 183 K CB 0.210 32.541 32.500 -0.281 0.000 0.725 183 K HN -0.017 8.181 8.250 -0.086 0.000 0.439 184 A N -2.685 120.197 122.820 0.103 0.000 2.168 184 A HA -0.068 nan 4.320 nan 0.000 0.215 184 A C -0.578 177.047 177.584 0.068 0.000 1.152 184 A CA 1.356 53.482 52.037 0.148 0.000 0.716 184 A CB 0.520 19.675 19.000 0.259 0.000 0.794 184 A HN -0.292 7.822 8.150 0.125 0.112 0.465 185 R N -5.412 115.104 120.500 0.027 0.000 2.829 185 R HA 0.087 nan 4.340 nan 0.000 0.267 185 R C -0.735 175.545 176.300 -0.034 0.000 1.051 185 R CA -0.558 55.537 56.100 -0.009 0.000 0.927 185 R CB 2.051 32.334 30.300 -0.028 0.000 1.292 185 R HN -0.863 7.376 8.270 0.020 0.043 0.445 186 G N 1.378 110.152 108.800 -0.042 0.000 2.565 186 G HA2 -0.362 nan 3.960 nan 0.000 0.295 186 G HA3 -0.362 nan 3.960 nan 0.000 0.295 186 G C 0.458 175.350 174.900 -0.014 0.000 1.165 186 G CA 1.135 46.215 45.100 -0.034 0.000 0.977 186 G HN 0.237 8.505 8.290 -0.036 0.000 0.546 187 I N 4.041 124.604 120.570 -0.012 0.000 2.830 187 I HA -0.195 nan 4.170 nan 0.000 0.263 187 I C -0.531 175.581 176.117 -0.008 0.000 1.230 187 I CA -0.099 61.197 61.300 -0.007 0.000 1.480 187 I CB 0.011 38.008 38.000 -0.006 0.000 1.095 187 I HN 0.042 8.243 8.210 -0.015 0.000 0.455 188 R N -1.818 118.676 120.500 -0.010 0.000 3.264 188 R HA -0.338 nan 4.340 nan 0.000 0.251 188 R C -1.259 175.033 176.300 -0.013 0.000 0.971 188 R CA 0.530 56.626 56.100 -0.007 0.000 0.658 188 R CB -2.635 27.666 30.300 0.002 0.000 1.095 188 R HN -0.456 7.767 8.270 -0.014 0.038 0.443 189 D N -0.186 120.200 120.400 -0.023 0.000 2.336 189 D HA 0.014 nan 4.640 nan 0.000 0.249 189 D C -0.483 175.793 176.300 -0.040 0.000 1.213 189 D CA 0.095 54.080 54.000 -0.026 0.000 0.870 189 D CB 0.574 41.358 40.800 -0.027 0.000 1.076 189 D HN -0.604 7.751 8.370 -0.025 0.000 0.483 190 A N 4.364 127.166 122.820 -0.030 0.000 2.235 190 A HA 0.091 nan 4.320 nan 0.000 0.208 190 A C 0.555 178.116 177.584 -0.039 0.000 1.172 190 A CA 1.373 53.389 52.037 -0.035 0.000 0.786 190 A CB 0.639 19.631 19.000 -0.013 0.000 0.804 190 A HN 0.299 8.438 8.150 -0.020 0.000 0.479 191 T N -7.124 107.410 114.554 -0.034 0.000 2.958 191 T HA 0.214 nan 4.350 nan 0.000 0.256 191 T C 0.558 175.242 174.700 -0.028 0.000 0.983 191 T CA -0.488 61.595 62.100 -0.029 0.000 0.924 191 T CB 0.868 69.725 68.868 -0.019 0.000 1.136 191 T HN -0.368 8.104 8.240 -0.031 -0.251 0.506 192 S N 4.151 119.833 115.700 -0.030 0.000 2.576 192 S HA 0.009 nan 4.470 nan 0.000 0.276 192 S C -0.711 173.879 174.600 -0.017 0.000 1.339 192 S CA 0.268 58.455 58.200 -0.022 0.000 1.039 192 S CB 0.923 64.109 63.200 -0.023 0.000 0.902 192 S HN -0.518 8.014 8.310 -0.034 -0.243 0.516 193 A N 2.239 125.061 122.820 0.003 0.000 2.475 193 A HA 0.494 nan 4.320 nan 0.000 0.301 193 A C -1.168 176.440 177.584 0.041 0.000 1.059 193 A CA -0.423 51.632 52.037 0.029 0.000 0.710 193 A CB 2.474 21.489 19.000 0.025 0.000 1.288 193 A HN 0.085 8.236 8.150 0.002 0.000 0.408 194 T N 3.784 118.387 114.554 0.082 0.000 2.824 194 T HA 0.317 nan 4.350 nan 0.000 0.280 194 T C -0.981 173.765 174.700 0.076 0.000 0.995 194 T CA -0.424 61.714 62.100 0.065 0.000 1.009 194 T CB 1.696 70.597 68.868 0.056 0.000 0.955 194 T HN 0.479 8.802 8.240 0.138 0.000 0.452 195 T N 6.130 120.715 114.554 0.052 0.000 2.812 195 T HA 0.667 nan 4.350 nan 0.000 0.282 195 T C -1.098 173.633 174.700 0.052 0.000 0.990 195 T CA -0.455 61.676 62.100 0.051 0.000 0.960 195 T CB 1.571 70.462 68.868 0.039 0.000 0.948 195 T HN 0.279 8.542 8.240 0.039 0.000 0.438 196 T N 1.937 116.526 114.554 0.058 0.000 2.893 196 T HA 0.558 nan 4.350 nan 0.000 0.293 196 T C -1.946 172.793 174.700 0.066 0.000 1.027 196 T CA -1.385 60.749 62.100 0.056 0.000 0.988 196 T CB 2.152 71.051 68.868 0.053 0.000 1.043 196 T HN 0.642 8.919 8.240 0.061 0.000 0.461 197 T N -2.268 112.329 114.554 0.072 0.000 2.900 197 T HA 0.808 nan 4.350 nan 0.000 0.295 197 T C -1.508 173.230 174.700 0.062 0.000 1.044 197 T CA -2.426 59.732 62.100 0.096 0.000 0.995 197 T CB 2.216 71.175 68.868 0.152 0.000 1.072 197 T HN -0.056 8.222 8.240 0.063 0.000 0.473 198 S N 1.451 117.172 115.700 0.035 0.000 2.614 198 S HA 0.361 nan 4.470 nan 0.000 0.288 198 S C -1.895 172.678 174.600 -0.045 0.000 1.137 198 S CA -0.894 57.304 58.200 -0.003 0.000 0.992 198 S CB 1.901 65.087 63.200 -0.023 0.000 1.026 198 S HN 0.962 9.294 8.310 0.038 0.000 0.486 199 L N 3.279 124.489 121.223 -0.022 0.000 2.365 199 L HA 0.798 nan 4.340 nan 0.000 0.273 199 L C -1.120 175.754 176.870 0.006 0.000 1.000 199 L CA -0.941 53.878 54.840 -0.035 0.000 0.819 199 L CB 2.291 44.379 42.059 0.048 0.000 1.284 199 L HN 0.405 8.638 8.230 0.005 0.000 0.418 200 G N -0.549 108.266 108.800 0.024 0.000 2.537 200 G HA2 0.465 nan 3.960 nan 0.000 0.308 200 G HA3 0.465 nan 3.960 nan 0.000 0.308 200 G C -1.313 173.664 174.900 0.128 0.000 1.237 200 G CA -1.715 43.417 45.100 0.054 0.000 0.968 200 G HN 0.332 8.617 8.290 -0.007 0.000 0.481 201 G N 0.964 109.809 108.800 0.075 0.000 2.614 201 G HA2 -0.484 nan 3.960 nan 0.000 0.303 201 G HA3 -0.484 nan 3.960 nan 0.000 0.303 201 G C 1.200 176.110 174.900 0.015 0.000 1.270 201 G CA 0.986 46.117 45.100 0.053 0.000 0.988 201 G HN 0.089 8.408 8.290 0.048 0.000 0.551 202 L N 2.260 123.442 121.223 -0.068 0.000 2.129 202 L HA -0.430 nan 4.340 nan 0.000 0.212 202 L C 2.531 179.271 176.870 -0.217 0.000 1.087 202 L CA 2.760 57.488 54.840 -0.186 0.000 0.757 202 L CB -0.140 41.730 42.059 -0.315 0.000 0.896 202 L HN 0.197 8.804 8.230 -0.057 -0.411 0.434 203 F N -3.477 116.436 119.950 -0.062 0.000 2.494 203 F HA -0.362 nan 4.527 nan 0.000 0.298 203 F C 1.292 177.060 175.800 -0.053 0.000 1.106 203 F CA 3.213 61.167 58.000 -0.076 0.000 1.452 203 F CB -0.703 38.193 39.000 -0.173 0.000 1.085 203 F HN -0.556 7.724 8.300 0.014 0.028 0.569 204 K N -1.903 118.551 120.400 0.090 0.000 2.344 204 K HA 0.027 nan 4.320 nan 0.000 0.200 204 K C 1.735 178.335 176.600 0.000 0.000 1.132 204 K CA 1.541 57.857 56.287 0.048 0.000 0.935 204 K CB 0.964 33.491 32.500 0.044 0.000 1.089 204 K HN -0.174 7.942 8.250 0.067 0.174 0.496 205 S N 0.330 116.019 115.700 -0.018 0.000 2.329 205 S HA -0.122 nan 4.470 nan 0.000 0.215 205 S C 0.262 174.827 174.600 -0.057 0.000 1.031 205 S CA 2.747 60.926 58.200 -0.035 0.000 0.985 205 S CB 0.448 63.626 63.200 -0.036 0.000 0.917 205 S HN -0.210 8.093 8.310 -0.012 0.000 0.441 206 S N 2.716 118.366 115.700 -0.084 0.000 2.443 206 S HA -0.032 nan 4.470 nan 0.000 0.284 206 S C 0.429 174.959 174.600 -0.117 0.000 1.206 206 S CA -0.436 57.705 58.200 -0.098 0.000 1.074 206 S CB 0.165 63.290 63.200 -0.125 0.000 0.963 206 S HN -0.448 7.703 8.310 -0.097 0.102 0.501 207 Q N 9.298 129.024 119.800 -0.123 0.000 2.170 207 Q HA -0.374 nan 4.340 nan 0.000 0.203 207 Q C 1.453 177.330 176.000 -0.204 0.000 0.976 207 Q CA 3.492 59.161 55.803 -0.222 0.000 0.858 207 Q CB -0.171 28.470 28.738 -0.162 0.000 0.907 207 Q HN 0.814 9.030 8.270 -0.091 0.000 0.433 208 N N -0.824 117.826 118.700 -0.084 0.000 2.058 208 N HA -0.258 nan 4.740 nan 0.000 0.191 208 N C 2.030 177.529 175.510 -0.017 0.000 1.037 208 N CA 3.362 56.399 53.050 -0.021 0.000 0.848 208 N CB -0.240 38.233 38.487 -0.024 0.000 1.021 208 N HN -0.123 8.186 8.380 -0.078 0.024 0.422 209 T N 3.327 117.832 114.554 -0.082 0.000 2.737 209 T HA -0.279 nan 4.350 nan 0.000 0.265 209 T C 1.784 176.494 174.700 0.016 0.000 1.038 209 T CA 4.285 66.309 62.100 -0.126 0.000 1.144 209 T CB -0.436 68.222 68.868 -0.350 0.000 0.866 209 T HN -0.492 7.682 8.240 -0.111 0.000 0.434 210 R N 1.636 122.138 120.500 0.003 0.000 2.094 210 R HA -0.485 nan 4.340 nan 0.000 0.239 210 R C 1.982 178.420 176.300 0.230 0.000 1.137 210 R CA 3.808 59.986 56.100 0.129 0.000 0.943 210 R CB -0.066 30.198 30.300 -0.059 0.000 0.850 210 R HN 0.257 8.475 8.270 -0.086 0.000 0.433 211 H N -1.718 117.438 119.070 0.144 0.000 2.423 211 H HA -0.221 nan 4.556 nan 0.000 0.297 211 H C 2.694 178.091 175.328 0.115 0.000 1.075 211 H CA 2.637 58.752 56.048 0.112 0.000 1.342 211 H CB 0.059 29.859 29.762 0.063 0.000 1.395 211 H HN 0.100 8.335 8.280 -0.075 0.000 0.530 212 E N 0.324 120.670 120.200 0.243 0.000 2.077 212 E HA -0.410 nan 4.350 nan 0.000 0.193 212 E C 2.212 178.956 176.600 0.240 0.000 0.989 212 E CA 2.887 59.401 56.400 0.190 0.000 0.800 212 E CB -0.155 29.634 29.700 0.149 0.000 0.746 212 E HN -0.480 8.004 8.360 0.207 0.000 0.452 213 F N 0.954 121.030 119.950 0.209 0.000 2.084 213 F HA -0.301 nan 4.527 nan 0.000 0.296 213 F C 1.081 176.965 175.800 0.140 0.000 1.111 213 F CA 2.961 61.090 58.000 0.215 0.000 1.224 213 F CB 0.358 39.554 39.000 0.325 0.000 0.991 213 F HN -0.358 8.237 8.300 0.493 0.000 0.471 214 L N -2.737 118.499 121.223 0.021 0.000 2.081 214 L HA -0.446 nan 4.340 nan 0.000 0.212 214 L C 1.786 178.577 176.870 -0.133 0.000 1.080 214 L CA 2.706 57.477 54.840 -0.116 0.000 0.754 214 L CB -0.514 41.627 42.059 0.136 0.000 0.893 214 L HN -0.185 8.257 8.230 0.353 0.000 0.433 215 R N -2.223 118.254 120.500 -0.039 0.000 2.120 215 R HA -0.219 nan 4.340 nan 0.000 0.234 215 R C 0.742 176.993 176.300 -0.081 0.000 1.123 215 R CA 2.158 58.230 56.100 -0.047 0.000 0.975 215 R CB 0.261 30.559 30.300 -0.003 0.000 0.866 215 R HN 0.110 8.294 8.270 0.044 0.113 0.446 216 A N -1.881 120.879 122.820 -0.100 0.000 2.016 216 A HA -0.014 nan 4.320 nan 0.000 0.217 216 A C -0.246 177.276 177.584 -0.104 0.000 1.162 216 A CA 1.036 53.032 52.037 -0.068 0.000 0.662 216 A CB 0.764 19.751 19.000 -0.022 0.000 0.812 216 A HN -0.518 7.447 8.150 -0.104 0.123 0.450 217 V N -1.429 118.311 119.914 -0.288 0.000 2.694 217 V HA -0.242 nan 4.120 nan 0.000 0.306 217 V C 0.285 176.329 176.094 -0.084 0.000 1.054 217 V CA 1.009 63.148 62.300 -0.267 0.000 1.161 217 V CB -0.874 30.704 31.823 -0.408 0.000 0.916 217 V HN -0.562 7.258 8.190 -0.395 0.134 0.490 218 R N 5.874 126.372 120.500 -0.002 0.000 1.008 218 R HA -0.366 nan 4.340 nan 0.000 0.429 218 R C -1.930 174.464 176.300 0.157 0.000 1.364 218 R CA 0.395 56.527 56.100 0.053 0.000 1.225 218 R CB 0.036 30.332 30.300 -0.006 0.000 3.501 218 R HN 0.479 8.729 8.270 -0.034 0.000 0.510 219 H N 1.862 120.828 119.070 -0.173 0.000 3.766 219 H HA 0.313 nan 4.556 nan 0.000 0.346 219 H C -1.412 173.744 175.328 -0.286 0.000 1.689 219 H CA -1.421 54.455 56.048 -0.287 0.000 1.205 219 H CB 3.419 33.091 29.762 -0.149 0.000 1.575 219 H HN 0.344 8.688 8.280 0.107 0.000 0.704 220 H N -0.209 118.932 119.070 0.120 0.000 2.637 220 H HA 0.195 nan 4.556 nan 0.000 0.363 220 H C -0.915 174.446 175.328 0.055 0.000 1.131 220 H CA -0.793 55.288 56.048 0.055 0.000 1.183 220 H CB 2.361 32.134 29.762 0.018 0.000 1.637 220 H HN 0.079 8.407 8.280 0.081 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 53.108 53.050 0.097 0.000 0.885 221 N CB 0.000 38.535 38.487 0.080 0.000 1.341 221 N HN 0.000 8.486 8.380 0.177 0.000 0.667