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_E 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 0.009 0.000 1.155 1 P CA 0.000 63.104 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 -1.093 114.613 115.700 0.009 0.000 6.462 2 S HA 0.127 nan 4.470 nan 0.000 0.096 2 S C -1.162 173.447 174.600 0.014 0.000 1.299 2 S CA 0.229 58.437 58.200 0.013 0.000 1.233 2 S CB 0.704 63.908 63.200 0.007 0.000 1.853 2 S HN -0.343 7.971 8.310 0.007 0.000 0.591 3 L N 2.704 123.927 121.223 0.001 0.000 2.325 3 L HA 0.284 nan 4.340 nan 0.000 0.278 3 L C -0.391 176.468 176.870 -0.019 0.000 1.023 3 L CA -0.412 54.423 54.840 -0.008 0.000 0.811 3 L CB 1.529 43.564 42.059 -0.040 0.000 1.249 3 L HN -0.072 8.154 8.230 -0.007 0.000 0.431 4 S N 2.507 118.196 115.700 -0.018 0.000 2.624 4 S HA 0.137 nan 4.470 nan 0.000 0.263 4 S C 0.691 175.261 174.600 -0.049 0.000 1.287 4 S CA -0.724 57.467 58.200 -0.015 0.000 0.990 4 S CB 1.493 64.705 63.200 0.019 0.000 0.950 4 S HN 0.114 8.420 8.310 -0.007 0.000 0.561 5 K N 2.324 122.704 120.400 -0.034 0.000 2.063 5 K HA -0.367 nan 4.320 nan 0.000 0.208 5 K C 2.325 178.879 176.600 -0.076 0.000 1.048 5 K CA 3.478 59.738 56.287 -0.045 0.000 0.928 5 K CB -0.225 32.261 32.500 -0.024 0.000 0.713 5 K HN 0.677 8.918 8.250 -0.016 0.000 0.442 6 E N -1.100 119.061 120.200 -0.064 0.000 2.031 6 E HA -0.286 nan 4.350 nan 0.000 0.193 6 E C 1.988 178.375 176.600 -0.354 0.000 0.994 6 E CA 3.012 59.355 56.400 -0.095 0.000 0.800 6 E CB -0.874 28.867 29.700 0.069 0.000 0.752 6 E HN 0.128 8.463 8.360 -0.025 0.010 0.447 7 A N -1.022 121.502 122.820 -0.493 0.000 1.892 7 A HA -0.343 nan 4.320 nan 0.000 0.218 7 A C 2.107 179.423 177.584 -0.447 0.000 1.188 7 A CA 3.011 54.600 52.037 -0.746 0.000 0.631 7 A CB -0.933 17.862 19.000 -0.342 0.000 0.822 7 A HN -0.421 7.571 8.150 -0.263 0.000 0.447 8 A N -1.519 121.144 122.820 -0.262 0.000 1.858 8 A HA -0.330 nan 4.320 nan 0.000 0.216 8 A C 2.004 179.490 177.584 -0.163 0.000 1.190 8 A CA 3.019 54.949 52.037 -0.179 0.000 0.617 8 A CB -0.828 18.107 19.000 -0.110 0.000 0.827 8 A HN -0.257 7.767 8.150 -0.210 0.000 0.443 9 L N -1.576 119.559 121.223 -0.147 0.000 1.971 9 L HA -0.526 nan 4.340 nan 0.000 0.215 9 L C 2.256 179.064 176.870 -0.102 0.000 1.072 9 L CA 3.431 58.207 54.840 -0.106 0.000 0.758 9 L CB -0.489 41.526 42.059 -0.075 0.000 0.889 9 L HN -0.108 8.034 8.230 -0.146 0.000 0.433 10 V N -1.386 118.458 119.914 -0.116 0.000 2.282 10 V HA -0.566 nan 4.120 nan 0.000 0.249 10 V C 2.040 178.153 176.094 0.031 0.000 1.057 10 V CA 4.587 66.886 62.300 -0.002 0.000 1.032 10 V CB -1.085 30.758 31.823 0.034 0.000 0.645 10 V HN 0.093 8.168 8.190 -0.191 0.000 0.447 11 H N -0.412 118.503 119.070 -0.259 0.000 2.319 11 H HA -0.417 nan 4.556 nan 0.000 0.299 11 H C 1.980 177.197 175.328 -0.185 0.000 1.092 11 H CA 3.676 59.489 56.048 -0.392 0.000 1.302 11 H CB -0.128 29.095 29.762 -0.899 0.000 1.373 11 H HN 0.089 8.239 8.280 -0.218 0.000 0.497 12 E N -0.767 119.238 120.200 -0.326 0.000 2.051 12 E HA -0.453 nan 4.350 nan 0.000 0.192 12 E C 2.295 178.778 176.600 -0.195 0.000 0.991 12 E CA 2.956 59.175 56.400 -0.302 0.000 0.799 12 E CB -0.133 29.462 29.700 -0.176 0.000 0.748 12 E HN 0.012 8.248 8.360 -0.207 0.000 0.449 13 A N 0.070 122.821 122.820 -0.115 0.000 1.883 13 A HA -0.280 nan 4.320 nan 0.000 0.217 13 A C 2.167 179.717 177.584 -0.056 0.000 1.186 13 A CA 3.261 55.259 52.037 -0.064 0.000 0.624 13 A CB -0.779 18.204 19.000 -0.028 0.000 0.822 13 A HN 0.245 8.332 8.150 -0.105 0.000 0.444 14 L N -2.370 118.832 121.223 -0.034 0.000 2.017 14 L HA -0.450 nan 4.340 nan 0.000 0.208 14 L C 2.369 179.215 176.870 -0.041 0.000 1.073 14 L CA 3.248 58.089 54.840 0.002 0.000 0.745 14 L CB -0.401 41.731 42.059 0.123 0.000 0.894 14 L HN -0.106 8.114 8.230 -0.017 0.000 0.432 15 V N -1.383 118.452 119.914 -0.132 0.000 2.332 15 V HA -0.447 nan 4.120 nan 0.000 0.248 15 V C 2.389 178.428 176.094 -0.092 0.000 1.055 15 V CA 3.550 65.766 62.300 -0.140 0.000 1.038 15 V CB -1.253 30.399 31.823 -0.284 0.000 0.651 15 V HN -0.146 7.910 8.190 -0.224 0.000 0.450 16 A N 0.415 123.176 122.820 -0.098 0.000 1.865 16 A HA -0.252 nan 4.320 nan 0.000 0.217 16 A C 1.595 179.153 177.584 -0.043 0.000 1.191 16 A CA 2.866 54.863 52.037 -0.066 0.000 0.623 16 A CB -0.278 18.683 19.000 -0.064 0.000 0.826 16 A HN 0.351 8.426 8.150 -0.125 0.000 0.444 17 R N -2.849 117.629 120.500 -0.037 0.000 2.280 17 R HA -0.001 nan 4.340 nan 0.000 0.207 17 R C 0.057 176.347 176.300 -0.016 0.000 1.043 17 R CA -0.518 55.568 56.100 -0.024 0.000 1.006 17 R CB -0.200 30.087 30.300 -0.022 0.000 0.885 17 R HN -0.136 8.109 8.270 -0.043 0.000 0.467 18 G N -2.988 105.802 108.800 -0.017 0.000 2.198 18 G HA2 -0.313 nan 3.960 nan 0.000 0.257 18 G HA3 -0.313 nan 3.960 nan 0.000 0.257 18 G C -0.009 174.895 174.900 0.007 0.000 1.042 18 G CA 0.561 45.658 45.100 -0.005 0.000 0.791 18 G HN -0.638 7.437 8.290 -0.028 0.199 0.502 19 L N -2.134 119.095 121.223 0.010 0.000 2.728 19 L HA 0.205 nan 4.340 nan 0.000 0.238 19 L C -0.750 176.151 176.870 0.052 0.000 1.143 19 L CA -0.928 53.922 54.840 0.018 0.000 0.937 19 L CB 0.339 42.395 42.059 -0.005 0.000 1.225 19 L HN -0.145 8.066 8.230 0.003 0.021 0.507 20 E N -1.531 118.716 120.200 0.079 0.000 2.373 20 E HA -0.027 nan 4.350 nan 0.000 0.263 20 E C -0.086 176.591 176.600 0.128 0.000 1.073 20 E CA -0.259 56.234 56.400 0.154 0.000 0.894 20 E CB 1.216 31.026 29.700 0.182 0.000 1.008 20 E HN -0.580 7.746 8.360 0.053 0.066 0.420 21 T N 5.050 119.697 114.554 0.155 0.000 2.916 21 T HA 0.124 nan 4.350 nan 0.000 0.303 21 T C -1.814 172.935 174.700 0.081 0.000 1.025 21 T CA -0.314 61.844 62.100 0.096 0.000 1.142 21 T CB -0.213 68.700 68.868 0.075 0.000 0.947 21 T HN 0.244 8.617 8.240 0.222 0.000 0.544 22 P HA -0.097 nan 4.420 nan 0.000 0.252 22 P C -1.440 175.879 177.300 0.032 0.000 1.183 22 P CA 0.522 63.646 63.100 0.040 0.000 0.973 22 P CB -0.255 31.461 31.700 0.027 0.000 0.990 23 L N 2.726 123.979 121.223 0.049 0.000 2.370 23 L HA 0.322 nan 4.340 nan 0.000 0.266 23 L C -0.277 176.614 176.870 0.035 0.000 1.002 23 L CA -0.680 54.184 54.840 0.041 0.000 0.818 23 L CB 2.389 44.489 42.059 0.069 0.000 1.325 23 L HN -0.032 8.237 8.230 0.065 0.000 0.418 24 R N 2.850 123.362 120.500 0.019 0.000 2.589 24 R HA 0.435 nan 4.340 nan 0.000 0.293 24 R C -1.998 174.309 176.300 0.011 0.000 0.963 24 R CA -2.653 53.454 56.100 0.011 0.000 0.905 24 R CB 0.622 30.920 30.300 -0.003 0.000 1.144 24 R HN 0.191 8.469 8.270 0.012 0.000 0.459 25 P HA 0.088 nan 4.420 nan 0.000 0.269 25 P C -1.993 175.301 177.300 -0.010 0.000 1.209 25 P CA -1.042 62.061 63.100 0.005 0.000 0.776 25 P CB -0.064 31.637 31.700 0.001 0.000 0.876 26 P HA -0.045 nan 4.420 nan 0.000 0.257 26 P C -0.161 177.111 177.300 -0.047 0.000 1.189 26 P CA 0.073 63.170 63.100 -0.004 0.000 0.780 26 P CB 0.391 32.102 31.700 0.018 0.000 0.772 27 V N 3.930 123.799 119.914 -0.076 0.000 2.380 27 V HA -0.225 nan 4.120 nan 0.000 0.251 27 V C 0.669 176.489 176.094 -0.457 0.000 1.063 27 V CA 1.717 63.884 62.300 -0.221 0.000 1.055 27 V CB -0.336 31.396 31.823 -0.151 0.000 0.657 27 V HN 0.382 8.550 8.190 -0.037 0.000 0.455 28 H N -3.971 115.111 119.070 0.021 0.000 3.046 28 H HA 0.187 nan 4.556 nan 0.000 0.363 28 H C -1.313 174.029 175.328 0.023 0.000 1.203 28 H CA -1.291 54.770 56.048 0.021 0.000 1.169 28 H CB 2.341 32.115 29.762 0.022 0.000 1.851 28 H HN -0.504 7.774 8.280 0.029 0.019 0.546 29 E N 3.772 124.067 120.200 0.158 0.000 1.985 29 E HA -0.043 nan 4.350 nan 0.000 0.268 29 E C -0.733 175.918 176.600 0.085 0.000 1.219 29 E CA 0.469 56.925 56.400 0.094 0.000 0.942 29 E CB -0.468 29.275 29.700 0.070 0.000 1.045 29 E HN 0.209 8.676 8.360 0.177 0.000 0.413 30 M N 4.524 124.172 119.600 0.081 0.000 2.472 30 M HA 0.138 nan 4.480 nan 0.000 0.331 30 M C -0.331 176.003 176.300 0.056 0.000 1.170 30 M CA -0.735 54.606 55.300 0.068 0.000 1.009 30 M CB 2.174 34.820 32.600 0.076 0.000 1.672 30 M HN -0.323 8.016 8.290 0.081 0.000 0.453 31 D N 2.237 122.666 120.400 0.048 0.000 2.372 31 D HA 0.088 nan 4.640 nan 0.000 0.243 31 D C 0.536 176.866 176.300 0.051 0.000 1.121 31 D CA 0.335 54.361 54.000 0.044 0.000 0.898 31 D CB 0.922 41.744 40.800 0.036 0.000 1.202 31 D HN 0.134 8.531 8.370 0.045 0.000 0.428 32 N N 2.373 121.103 118.700 0.050 0.000 2.205 32 N HA -0.388 nan 4.740 nan 0.000 0.186 32 N C 1.751 177.297 175.510 0.060 0.000 1.015 32 N CA 3.314 56.399 53.050 0.059 0.000 0.862 32 N CB -0.203 38.317 38.487 0.055 0.000 0.986 32 N HN 0.566 8.974 8.380 0.046 0.000 0.429 33 E N -1.924 118.305 120.200 0.049 0.000 2.058 33 E HA -0.334 nan 4.350 nan 0.000 0.194 33 E C 2.277 178.910 176.600 0.055 0.000 0.997 33 E CA 3.980 60.407 56.400 0.046 0.000 0.801 33 E CB -0.486 29.233 29.700 0.033 0.000 0.746 33 E HN 0.622 8.984 8.360 0.043 0.024 0.450 34 T N -2.942 111.644 114.554 0.052 0.000 2.821 34 T HA -0.150 nan 4.350 nan 0.000 0.267 34 T C 2.145 176.888 174.700 0.071 0.000 1.046 34 T CA 3.307 65.441 62.100 0.055 0.000 1.139 34 T CB -0.752 68.144 68.868 0.046 0.000 0.871 34 T HN -0.510 7.676 8.240 0.048 0.082 0.454 35 R N 1.566 122.113 120.500 0.077 0.000 2.081 35 R HA -0.350 nan 4.340 nan 0.000 0.235 35 R C 2.237 178.599 176.300 0.105 0.000 1.131 35 R CA 3.787 59.943 56.100 0.093 0.000 0.960 35 R CB -0.182 30.173 30.300 0.093 0.000 0.856 35 R HN -0.145 8.167 8.270 0.070 0.000 0.436 36 K N -0.361 120.097 120.400 0.097 0.000 2.009 36 K HA -0.380 nan 4.320 nan 0.000 0.210 36 K C 2.463 179.122 176.600 0.099 0.000 1.049 36 K CA 3.477 59.824 56.287 0.100 0.000 0.929 36 K CB -0.247 32.308 32.500 0.092 0.000 0.714 36 K HN 0.236 8.539 8.250 0.087 0.000 0.440 37 S N 0.093 115.851 115.700 0.098 0.000 2.370 37 S HA -0.338 nan 4.470 nan 0.000 0.226 37 S C 2.271 176.911 174.600 0.066 0.000 1.033 37 S CA 3.251 61.508 58.200 0.094 0.000 1.011 37 S CB -0.299 62.952 63.200 0.085 0.000 0.852 37 S HN -0.234 8.130 8.310 0.090 0.000 0.457 38 L N 1.995 123.270 121.223 0.087 0.000 2.046 38 L HA -0.337 nan 4.340 nan 0.000 0.208 38 L C 2.262 179.254 176.870 0.203 0.000 1.077 38 L CA 2.983 57.894 54.840 0.118 0.000 0.747 38 L CB -0.361 41.791 42.059 0.154 0.000 0.896 38 L HN -0.098 8.186 8.230 0.090 0.000 0.432 39 I N -1.137 119.541 120.570 0.179 0.000 2.226 39 I HA -0.612 nan 4.170 nan 0.000 0.245 39 I C 1.690 177.861 176.117 0.089 0.000 1.100 39 I CA 4.053 65.458 61.300 0.176 0.000 1.374 39 I CB -0.541 37.545 38.000 0.144 0.000 1.057 39 I HN 0.127 8.424 8.210 0.145 0.000 0.413 40 A N -0.931 121.895 122.820 0.010 0.000 1.908 40 A HA -0.331 nan 4.320 nan 0.000 0.218 40 A C 2.090 179.602 177.584 -0.120 0.000 1.181 40 A CA 3.510 55.479 52.037 -0.113 0.000 0.627 40 A CB -1.087 17.794 19.000 -0.198 0.000 0.818 40 A HN 0.587 8.759 8.150 0.037 0.000 0.445 41 G N -2.010 106.740 108.800 -0.084 0.000 2.446 41 G HA2 -0.384 nan 3.960 nan 0.000 0.217 41 G HA3 -0.384 nan 3.960 nan 0.000 0.217 41 G C 1.385 176.200 174.900 -0.141 0.000 1.168 41 G CA 2.173 47.192 45.100 -0.134 0.000 0.771 41 G HN 0.038 8.229 8.290 -0.043 0.073 0.551 42 H N 2.627 121.683 119.070 -0.025 0.000 2.387 42 H HA -0.194 nan 4.556 nan 0.000 0.299 42 H C 2.607 177.922 175.328 -0.021 0.000 1.090 42 H CA 3.882 59.923 56.048 -0.011 0.000 1.332 42 H CB -0.017 29.752 29.762 0.012 0.000 1.386 42 H HN -0.274 8.020 8.280 0.024 0.000 0.516 43 M N -1.209 118.433 119.600 0.070 0.000 2.132 43 M HA -0.250 nan 4.480 nan 0.000 0.263 43 M C 2.304 178.589 176.300 -0.025 0.000 1.065 43 M CA 1.928 57.232 55.300 0.006 0.000 1.122 43 M CB -1.436 31.130 32.600 -0.057 0.000 1.365 43 M HN 0.362 8.617 8.290 0.069 0.076 0.411 44 T N 3.051 117.569 114.554 -0.060 0.000 2.665 44 T HA -0.394 nan 4.350 nan 0.000 0.268 44 T C 2.229 176.905 174.700 -0.039 0.000 1.035 44 T CA 5.331 67.391 62.100 -0.068 0.000 1.151 44 T CB -0.789 68.022 68.868 -0.094 0.000 0.862 44 T HN 0.373 8.490 8.240 -0.079 0.075 0.438 45 E N 0.905 121.085 120.200 -0.033 0.000 2.077 45 E HA -0.305 nan 4.350 nan 0.000 0.193 45 E C 2.343 178.945 176.600 0.005 0.000 0.989 45 E CA 2.812 59.202 56.400 -0.016 0.000 0.800 45 E CB -0.739 28.952 29.700 -0.016 0.000 0.746 45 E HN -0.373 7.959 8.360 -0.047 0.000 0.452 46 I N 0.387 120.969 120.570 0.020 0.000 2.179 46 I HA -0.550 nan 4.170 nan 0.000 0.242 46 I C 2.188 178.313 176.117 0.013 0.000 1.088 46 I CA 3.823 65.139 61.300 0.026 0.000 1.357 46 I CB -0.170 37.854 38.000 0.040 0.000 1.051 46 I HN -0.166 7.991 8.210 0.028 0.069 0.409 47 M N -1.581 118.021 119.600 0.003 0.000 2.108 47 M HA -0.539 nan 4.480 nan 0.000 0.261 47 M C 2.421 178.720 176.300 -0.002 0.000 1.066 47 M CA 4.310 59.609 55.300 -0.002 0.000 1.107 47 M CB -0.340 32.252 32.600 -0.014 0.000 1.356 47 M HN 0.086 8.375 8.290 -0.002 0.000 0.406 48 Q N -0.818 118.978 119.800 -0.006 0.000 2.124 48 Q HA -0.263 nan 4.340 nan 0.000 0.202 48 Q C 3.290 179.290 176.000 -0.000 0.000 0.977 48 Q CA 2.926 58.726 55.803 -0.006 0.000 0.850 48 Q CB -0.075 28.657 28.738 -0.011 0.000 0.901 48 Q HN -0.133 8.130 8.270 -0.010 0.000 0.429 49 L N -0.282 120.943 121.223 0.004 0.000 2.191 49 L HA -0.294 nan 4.340 nan 0.000 0.212 49 L C 1.483 178.358 176.870 0.008 0.000 1.103 49 L CA 2.795 57.639 54.840 0.007 0.000 0.769 49 L CB -0.073 41.993 42.059 0.012 0.000 0.908 49 L HN 0.052 8.211 8.230 0.004 0.074 0.438 50 L N -4.905 116.323 121.223 0.009 0.000 2.599 50 L HA -0.052 nan 4.340 nan 0.000 0.230 50 L C -0.085 176.789 176.870 0.007 0.000 1.141 50 L CA 0.167 55.013 54.840 0.010 0.000 0.877 50 L CB 0.094 42.160 42.059 0.012 0.000 1.009 50 L HN -0.504 7.596 8.230 0.008 0.135 0.447 51 N N -3.771 114.931 118.700 0.004 0.000 2.818 51 N HA -0.322 nan 4.740 nan 0.000 0.250 51 N C -0.668 174.842 175.510 0.001 0.000 1.108 51 N CA 1.147 54.199 53.050 0.002 0.000 0.745 51 N CB -1.578 36.911 38.487 0.003 0.000 1.104 51 N HN -0.084 8.073 8.380 0.003 0.225 0.557 52 L N -0.322 120.901 121.223 0.000 0.000 2.331 52 L HA 0.047 nan 4.340 nan 0.000 0.278 52 L C 0.034 176.902 176.870 -0.003 0.000 1.106 52 L CA -0.182 54.657 54.840 -0.001 0.000 0.824 52 L CB 0.418 42.476 42.059 -0.002 0.000 1.142 52 L HN -0.584 7.619 8.230 0.000 0.027 0.443 53 D N 4.142 124.541 120.400 -0.002 0.000 2.455 53 D HA -0.029 nan 4.640 nan 0.000 0.234 53 D C 0.798 177.096 176.300 -0.004 0.000 1.224 53 D CA -0.703 53.295 54.000 -0.003 0.000 0.999 53 D CB -0.554 40.245 40.800 -0.001 0.000 1.072 53 D HN 0.327 8.697 8.370 -0.001 0.000 0.514 54 L N 4.522 125.741 121.223 -0.006 0.000 2.642 54 L HA -0.203 nan 4.340 nan 0.000 0.236 54 L C 0.374 177.242 176.870 -0.002 0.000 1.169 54 L CA 1.456 56.291 54.840 -0.007 0.000 0.851 54 L CB -0.831 41.219 42.059 -0.014 0.000 0.968 54 L HN -0.086 8.140 8.230 -0.007 0.000 0.453 55 A N -1.828 120.991 122.820 -0.001 0.000 2.123 55 A HA -0.053 nan 4.320 nan 0.000 0.214 55 A C 0.303 177.888 177.584 0.002 0.000 1.152 55 A CA 0.042 52.079 52.037 0.001 0.000 0.728 55 A CB 0.565 19.565 19.000 0.000 0.000 0.814 55 A HN -0.604 7.685 8.150 -0.002 -0.140 0.464 56 D N 0.026 120.426 120.400 0.001 0.000 2.417 56 D HA -0.127 nan 4.640 nan 0.000 0.250 56 D C 1.110 177.412 176.300 0.003 0.000 1.166 56 D CA 0.662 54.663 54.000 0.001 0.000 0.881 56 D CB 1.586 42.386 40.800 -0.000 0.000 1.164 56 D HN -0.625 7.707 8.370 -0.000 0.038 0.467 57 D N 6.380 126.781 120.400 0.003 0.000 2.149 57 D HA -0.413 nan 4.640 nan 0.000 0.194 57 D C 1.722 178.024 176.300 0.004 0.000 1.001 57 D CA 3.484 57.486 54.000 0.004 0.000 0.849 57 D CB -0.430 40.371 40.800 0.002 0.000 0.939 57 D HN 0.449 8.820 8.370 0.002 0.000 0.449 58 S N -0.472 115.229 115.700 0.001 0.000 2.402 58 S HA -0.175 nan 4.470 nan 0.000 0.229 58 S C 1.878 176.478 174.600 0.001 0.000 1.021 58 S CA 2.703 60.904 58.200 0.000 0.000 0.974 58 S CB 0.101 63.300 63.200 -0.002 0.000 0.800 58 S HN -0.584 7.846 8.310 0.001 -0.120 0.484 59 L N 0.276 121.500 121.223 0.001 0.000 2.354 59 L HA -0.063 nan 4.340 nan 0.000 0.212 59 L C 2.210 179.081 176.870 0.001 0.000 1.091 59 L CA 1.148 55.987 54.840 -0.002 0.000 0.828 59 L CB 0.031 42.087 42.059 -0.004 0.000 0.973 59 L HN -0.520 7.733 8.230 0.001 -0.023 0.461 60 M N 1.323 120.928 119.600 0.008 0.000 2.147 60 M HA -0.536 nan 4.480 nan 0.000 0.253 60 M C 1.222 177.547 176.300 0.042 0.000 1.075 60 M CA 4.078 59.389 55.300 0.019 0.000 1.085 60 M CB 0.026 32.639 32.600 0.022 0.000 1.305 60 M HN 0.184 8.478 8.290 0.007 0.000 0.409 61 E N -5.107 115.125 120.200 0.053 0.000 2.502 61 E HA -0.015 nan 4.350 nan 0.000 0.194 61 E C 1.573 178.213 176.600 0.067 0.000 1.062 61 E CA 0.784 57.245 56.400 0.101 0.000 0.867 61 E CB -0.081 29.662 29.700 0.071 0.000 0.888 61 E HN 0.172 8.552 8.360 0.034 0.000 0.510 62 T N 3.111 117.672 114.554 0.012 0.000 2.635 62 T HA -0.168 nan 4.350 nan 0.000 0.267 62 T C -0.637 174.029 174.700 -0.056 0.000 1.040 62 T CA 6.620 68.709 62.100 -0.019 0.000 1.156 62 T CB -2.374 66.478 68.868 -0.026 0.000 0.863 62 T HN -0.044 8.034 8.240 0.007 0.166 0.430 63 P HA -0.241 nan 4.420 nan 0.000 0.216 63 P C 1.881 179.065 177.300 -0.194 0.000 1.150 63 P CA 3.660 66.652 63.100 -0.179 0.000 0.843 63 P CB -0.236 31.313 31.700 -0.252 0.000 0.787 64 H N -2.132 116.911 119.070 -0.045 0.000 2.333 64 H HA -0.155 nan 4.556 nan 0.000 0.302 64 H C 2.555 177.851 175.328 -0.054 0.000 1.075 64 H CA 4.068 60.093 56.048 -0.039 0.000 1.348 64 H CB -0.015 29.732 29.762 -0.026 0.000 1.393 64 H HN -0.636 7.564 8.280 -0.101 0.019 0.509 65 R N -0.031 120.510 120.500 0.068 0.000 2.083 65 R HA -0.409 nan 4.340 nan 0.000 0.237 65 R C 2.546 178.812 176.300 -0.057 0.000 1.137 65 R CA 3.895 59.998 56.100 0.005 0.000 0.951 65 R CB -0.245 30.052 30.300 -0.005 0.000 0.851 65 R HN -0.058 8.262 8.270 0.082 0.000 0.434 66 I N -1.058 119.438 120.570 -0.123 0.000 2.226 66 I HA -0.484 nan 4.170 nan 0.000 0.245 66 I C 1.474 177.361 176.117 -0.384 0.000 1.100 66 I CA 3.737 64.866 61.300 -0.285 0.000 1.374 66 I CB -0.331 37.461 38.000 -0.347 0.000 1.057 66 I HN 0.348 8.499 8.210 -0.099 0.000 0.413 67 A N -0.648 122.039 122.820 -0.221 0.000 1.883 67 A HA -0.390 nan 4.320 nan 0.000 0.217 67 A C 1.557 179.148 177.584 0.011 0.000 1.186 67 A CA 3.444 55.421 52.037 -0.101 0.000 0.624 67 A CB -1.036 17.957 19.000 -0.012 0.000 0.822 67 A HN -0.349 7.704 8.150 -0.162 0.000 0.444 68 K N -1.144 119.265 120.400 0.014 0.000 2.057 68 K HA -0.325 nan 4.320 nan 0.000 0.207 68 K C 2.009 178.631 176.600 0.036 0.000 1.049 68 K CA 3.031 59.339 56.287 0.036 0.000 0.931 68 K CB -0.029 32.486 32.500 0.025 0.000 0.714 68 K HN -0.139 8.114 8.250 0.004 0.000 0.440 69 M N 0.148 119.753 119.600 0.008 0.000 2.080 69 M HA -0.464 nan 4.480 nan 0.000 0.260 69 M C 2.162 178.511 176.300 0.081 0.000 1.068 69 M CA 3.792 59.099 55.300 0.011 0.000 1.109 69 M CB 0.051 32.644 32.600 -0.011 0.000 1.342 69 M HN -0.084 8.190 8.290 -0.027 0.000 0.405 70 Y N -2.454 117.803 120.300 -0.071 0.000 2.070 70 Y HA -0.398 nan 4.550 nan 0.000 0.279 70 Y C 2.824 178.791 175.900 0.113 0.000 1.134 70 Y CA 1.786 59.892 58.100 0.009 0.000 1.113 70 Y CB -1.093 37.518 38.460 0.252 0.000 0.981 70 Y HN -0.192 8.205 8.280 0.195 0.000 0.487 71 V N -1.248 118.840 119.914 0.290 0.000 2.307 71 V HA -0.397 nan 4.120 nan 0.000 0.245 71 V C 1.819 177.975 176.094 0.104 0.000 1.045 71 V CA 3.523 65.933 62.300 0.184 0.000 1.024 71 V CB -0.666 31.245 31.823 0.147 0.000 0.651 71 V HN -0.263 8.099 8.190 0.287 0.000 0.449 72 D N -4.350 116.092 120.400 0.070 0.000 2.301 72 D HA 0.089 nan 4.640 nan 0.000 0.206 72 D C 1.070 177.370 176.300 -0.001 0.000 0.979 72 D CA 2.180 56.199 54.000 0.032 0.000 0.874 72 D CB 0.646 41.460 40.800 0.024 0.000 0.968 72 D HN 0.167 8.477 8.370 0.077 0.106 0.510 73 E N -0.747 119.439 120.200 -0.025 0.000 2.720 73 E HA 0.147 nan 4.350 nan 0.000 0.260 73 E C 2.493 179.003 176.600 -0.150 0.000 0.967 73 E CA 0.873 57.227 56.400 -0.076 0.000 1.055 73 E CB 1.341 30.995 29.700 -0.076 0.000 2.411 73 E HN -0.469 7.784 8.360 -0.006 0.103 0.570 74 I N -2.647 117.761 120.570 -0.270 0.000 2.502 74 I HA -0.340 nan 4.170 nan 0.000 0.258 74 I C 0.294 176.103 176.117 -0.513 0.000 1.172 74 I CA 3.046 64.066 61.300 -0.466 0.000 1.430 74 I CB 0.144 37.736 38.000 -0.681 0.000 1.086 74 I HN -0.316 7.751 8.210 -0.239 0.000 0.440 75 F N -4.000 115.854 119.950 -0.160 0.000 2.683 75 F HA 0.378 nan 4.527 nan 0.000 0.306 75 F C 0.834 176.526 175.800 -0.180 0.000 1.102 75 F CA -2.880 54.995 58.000 -0.208 0.000 1.244 75 F CB -0.095 38.775 39.000 -0.217 0.000 1.029 75 F HN -0.715 7.417 8.300 -0.221 0.035 0.545 76 S N 2.602 118.288 115.700 -0.022 0.000 2.469 76 S HA -0.256 nan 4.470 nan 0.000 0.238 76 S C 2.567 177.069 174.600 -0.163 0.000 0.998 76 S CA 3.185 61.358 58.200 -0.046 0.000 0.957 76 S CB -0.492 62.691 63.200 -0.029 0.000 0.764 76 S HN 0.213 8.378 8.310 -0.066 0.106 0.514 77 G N 2.075 110.654 108.800 -0.369 0.000 2.509 77 G HA2 -0.170 nan 3.960 nan 0.000 0.218 77 G HA3 -0.170 nan 3.960 nan 0.000 0.218 77 G C 0.022 174.394 174.900 -0.880 0.000 1.124 77 G CA 1.465 45.968 45.100 -0.995 0.000 0.776 77 G HN 0.262 8.341 8.290 -0.281 0.042 0.547 78 L N -2.100 118.892 121.223 -0.386 0.000 2.275 78 L HA -0.231 nan 4.340 nan 0.000 0.215 78 L C -0.173 176.611 176.870 -0.144 0.000 1.119 78 L CA 1.108 55.806 54.840 -0.237 0.000 0.790 78 L CB -0.002 41.987 42.059 -0.117 0.000 0.919 78 L HN -0.629 7.406 8.230 -0.251 0.044 0.443 79 D N -1.721 118.623 120.400 -0.093 0.000 2.412 79 D HA 0.133 nan 4.640 nan 0.000 0.224 79 D C -0.094 176.286 176.300 0.134 0.000 1.093 79 D CA -1.862 52.164 54.000 0.043 0.000 0.850 79 D CB 0.419 41.254 40.800 0.058 0.000 1.046 79 D HN -0.752 7.392 8.370 -0.125 0.151 0.507 80 Y N 5.196 125.594 120.300 0.163 0.000 2.716 80 Y HA -0.336 nan 4.550 nan 0.000 0.302 80 Y C 0.927 176.876 175.900 0.082 0.000 1.160 80 Y CA 2.011 60.211 58.100 0.166 0.000 1.362 80 Y CB -0.717 37.727 38.460 -0.026 0.000 0.988 80 Y HN 0.505 9.000 8.280 0.359 0.000 0.546 81 A N -0.419 122.512 122.820 0.184 0.000 2.167 81 A HA -0.140 nan 4.320 nan 0.000 0.214 81 A C 0.732 178.376 177.584 0.100 0.000 1.151 81 A CA 1.973 54.078 52.037 0.114 0.000 0.735 81 A CB -0.812 18.238 19.000 0.084 0.000 0.802 81 A HN -0.223 8.241 8.150 0.173 -0.210 0.467 82 N N -3.108 115.675 118.700 0.138 0.000 2.236 82 N HA 0.108 nan 4.740 nan 0.000 0.196 82 N C -1.064 174.440 175.510 -0.009 0.000 1.114 82 N CA -0.562 52.556 53.050 0.112 0.000 0.859 82 N CB 0.937 39.529 38.487 0.176 0.000 0.982 82 N HN -0.142 8.201 8.380 0.199 0.157 0.493 83 F N 4.863 124.596 119.950 -0.362 0.000 2.572 83 F HA -0.031 nan 4.527 nan 0.000 0.370 83 F C -1.201 174.369 175.800 -0.384 0.000 1.103 83 F CA -2.127 55.392 58.000 -0.801 0.000 1.286 83 F CB 0.519 39.137 39.000 -0.637 0.000 1.105 83 F HN -0.552 7.615 8.300 0.075 0.178 0.583 84 P HA 0.009 nan 4.420 nan 0.000 0.271 84 P C -1.973 175.221 177.300 -0.176 0.000 1.233 84 P CA -0.531 62.340 63.100 -0.382 0.000 0.789 84 P CB 0.753 32.181 31.700 -0.454 0.000 0.951 85 K N -0.669 119.678 120.400 -0.088 0.000 2.258 85 K HA 0.087 nan 4.320 nan 0.000 0.284 85 K C -0.574 176.011 176.600 -0.025 0.000 1.051 85 K CA -0.446 55.832 56.287 -0.016 0.000 0.923 85 K CB 0.784 33.277 32.500 -0.012 0.000 1.046 85 K HN 0.134 8.326 8.250 -0.097 0.000 0.474 86 I N 3.412 123.994 120.570 0.019 0.000 2.331 86 I HA 0.081 nan 4.170 nan 0.000 0.292 86 I C -0.827 175.297 176.117 0.012 0.000 0.998 86 I CA -0.877 60.431 61.300 0.014 0.000 1.267 86 I CB 1.270 39.306 38.000 0.060 0.000 1.386 86 I HN 0.320 8.564 8.210 0.057 0.000 0.476 87 T N 5.776 120.331 114.554 0.001 0.000 2.786 87 T HA 0.370 nan 4.350 nan 0.000 0.283 87 T C -1.497 173.209 174.700 0.010 0.000 0.992 87 T CA -1.237 60.867 62.100 0.006 0.000 0.954 87 T CB 1.010 69.879 68.868 0.003 0.000 0.934 87 T HN 0.209 8.444 8.240 -0.009 0.000 0.440 88 L N 4.305 125.538 121.223 0.016 0.000 2.365 88 L HA 0.925 nan 4.340 nan 0.000 0.273 88 L C -0.616 176.270 176.870 0.027 0.000 1.000 88 L CA -1.077 53.777 54.840 0.023 0.000 0.819 88 L CB 2.293 44.364 42.059 0.022 0.000 1.284 88 L HN 0.228 8.468 8.230 0.016 0.000 0.418 89 I N -1.198 119.394 120.570 0.036 0.000 2.562 89 I HA 0.464 nan 4.170 nan 0.000 0.301 89 I C -1.160 174.980 176.117 0.039 0.000 1.003 89 I CA -1.979 59.341 61.300 0.033 0.000 1.127 89 I CB 3.469 41.488 38.000 0.033 0.000 1.304 89 I HN 0.812 9.049 8.210 0.045 0.000 0.446 90 E N 3.872 124.090 120.200 0.031 0.000 2.414 90 E HA -0.232 nan 4.350 nan 0.000 0.263 90 E C -0.124 176.497 176.600 0.034 0.000 1.000 90 E CA 0.452 56.871 56.400 0.031 0.000 0.914 90 E CB 0.657 30.371 29.700 0.023 0.000 0.948 90 E HN 0.406 8.781 8.360 0.026 0.000 0.444 91 N N 8.142 126.865 118.700 0.039 0.000 3.193 91 N HA -0.064 nan 4.740 nan 0.000 0.312 91 N C 0.549 176.073 175.510 0.025 0.000 1.261 91 N CA -1.070 52.003 53.050 0.038 0.000 1.208 91 N CB -1.255 37.259 38.487 0.045 0.000 1.471 91 N HN 0.351 8.755 8.380 0.041 0.000 0.548 92 K N 2.324 122.737 120.400 0.021 0.000 2.217 92 K HA -0.226 nan 4.320 nan 0.000 0.202 92 K C 0.815 177.422 176.600 0.012 0.000 1.051 92 K CA 2.800 59.096 56.287 0.015 0.000 0.952 92 K CB -0.167 32.342 32.500 0.014 0.000 0.736 92 K HN 0.205 8.401 8.250 0.024 0.069 0.453 93 M N -3.703 115.905 119.600 0.013 0.000 2.539 93 M HA -0.137 nan 4.480 nan 0.000 0.261 93 M C -0.548 175.755 176.300 0.004 0.000 1.069 93 M CA 0.238 55.543 55.300 0.008 0.000 1.081 93 M CB -0.286 32.319 32.600 0.008 0.000 1.412 93 M HN -0.557 7.713 8.290 0.017 0.031 0.482 94 K N -3.859 116.544 120.400 0.006 0.000 3.244 94 K HA -0.393 nan 4.320 nan 0.000 0.270 94 K C -0.644 175.953 176.600 -0.005 0.000 1.016 94 K CA -0.027 56.261 56.287 0.003 0.000 0.754 94 K CB -2.605 29.896 32.500 0.002 0.000 1.326 94 K HN -0.505 7.636 8.250 0.011 0.115 0.465 95 V N -0.451 119.458 119.914 -0.008 0.000 2.508 95 V HA -0.092 nan 4.120 nan 0.000 0.281 95 V C -0.149 175.926 176.094 -0.031 0.000 1.041 95 V CA 1.200 63.486 62.300 -0.024 0.000 1.016 95 V CB 0.103 31.902 31.823 -0.039 0.000 0.984 95 V HN -0.261 8.262 8.190 -0.001 -0.333 0.478 96 D N 3.722 124.101 120.400 -0.034 0.000 2.500 96 D HA 0.003 nan 4.640 nan 0.000 0.217 96 D C -0.340 175.929 176.300 -0.052 0.000 1.159 96 D CA 0.094 54.071 54.000 -0.038 0.000 0.828 96 D CB 0.796 41.579 40.800 -0.029 0.000 1.039 96 D HN 0.325 8.676 8.370 -0.031 0.000 0.512 97 E N 0.287 120.455 120.200 -0.054 0.000 2.227 97 E HA 0.108 nan 4.350 nan 0.000 0.268 97 E C -0.854 175.704 176.600 -0.069 0.000 0.990 97 E CA -1.244 55.126 56.400 -0.050 0.000 0.856 97 E CB 1.327 31.010 29.700 -0.029 0.000 1.159 97 E HN -0.361 7.968 8.360 -0.052 0.000 0.401 98 M N -1.741 117.842 119.600 -0.030 0.000 2.238 98 M HA 0.202 nan 4.480 nan 0.000 0.347 98 M C -0.449 175.819 176.300 -0.054 0.000 1.173 98 M CA 0.491 55.786 55.300 -0.008 0.000 1.147 98 M CB 0.786 33.515 32.600 0.216 0.000 1.547 98 M HN -0.039 8.246 8.290 -0.009 0.000 0.455 99 V N 4.153 123.953 119.914 -0.191 0.000 2.398 99 V HA 0.303 nan 4.120 nan 0.000 0.286 99 V C -0.984 175.110 176.094 0.000 0.000 1.026 99 V CA -0.542 61.670 62.300 -0.145 0.000 0.868 99 V CB 0.845 32.487 31.823 -0.302 0.000 0.982 99 V HN 0.753 8.734 8.190 -0.350 0.000 0.443 100 T N 8.096 122.691 114.554 0.067 0.000 2.792 100 T HA 0.507 nan 4.350 nan 0.000 0.280 100 T C -0.991 173.762 174.700 0.088 0.000 0.990 100 T CA -0.781 61.390 62.100 0.119 0.000 0.960 100 T CB 1.166 70.118 68.868 0.140 0.000 0.939 100 T HN 0.201 8.470 8.240 0.048 0.000 0.439 101 V N 8.351 128.322 119.914 0.096 0.000 2.334 101 V HA 0.398 nan 4.120 nan 0.000 0.281 101 V C -1.609 174.503 176.094 0.030 0.000 1.016 101 V CA -1.047 61.287 62.300 0.056 0.000 0.832 101 V CB 1.111 32.975 31.823 0.069 0.000 0.999 101 V HN 1.130 9.395 8.190 0.124 0.000 0.439 102 R N 4.746 125.230 120.500 -0.026 0.000 2.720 102 R HA 0.481 nan 4.340 nan 0.000 0.272 102 R C -0.406 175.834 176.300 -0.100 0.000 0.991 102 R CA -1.263 54.787 56.100 -0.083 0.000 1.010 102 R CB 1.738 31.919 30.300 -0.199 0.000 1.141 102 R HN 0.299 8.547 8.270 -0.037 0.000 0.494 103 D N -2.504 117.836 120.400 -0.100 0.000 2.723 103 D HA -0.343 nan 4.640 nan 0.000 0.236 103 D C -0.257 176.021 176.300 -0.037 0.000 1.138 103 D CA 1.579 55.535 54.000 -0.073 0.000 0.676 103 D CB -1.383 39.354 40.800 -0.105 0.000 1.069 103 D HN 0.186 8.499 8.370 -0.095 0.000 0.430 104 I N -0.035 120.524 120.570 -0.020 0.000 2.517 104 I HA -0.104 nan 4.170 nan 0.000 0.285 104 I C 0.244 176.357 176.117 -0.006 0.000 1.106 104 I CA 0.525 61.821 61.300 -0.008 0.000 1.402 104 I CB 0.442 38.445 38.000 0.005 0.000 1.399 104 I HN 0.021 8.222 8.210 -0.016 0.000 0.535 105 T N 9.427 123.976 114.554 -0.008 0.000 2.817 105 T HA 0.058 nan 4.350 nan 0.000 0.295 105 T C -0.944 173.751 174.700 -0.008 0.000 0.958 105 T CA 0.936 63.032 62.100 -0.008 0.000 1.157 105 T CB -0.497 68.365 68.868 -0.011 0.000 0.898 105 T HN 0.354 8.587 8.240 -0.010 0.000 0.536 106 L N 8.045 129.263 121.223 -0.008 0.000 2.381 106 L HA 0.523 nan 4.340 nan 0.000 0.274 106 L C -2.286 174.569 176.870 -0.024 0.000 0.988 106 L CA -0.520 54.312 54.840 -0.013 0.000 0.824 106 L CB 3.885 45.941 42.059 -0.005 0.000 1.263 106 L HN 0.434 8.660 8.230 -0.006 0.000 0.410 107 T N 2.124 116.656 114.554 -0.037 0.000 2.890 107 T HA 0.502 nan 4.350 nan 0.000 0.295 107 T C -1.349 173.309 174.700 -0.070 0.000 0.993 107 T CA -1.662 60.407 62.100 -0.051 0.000 0.979 107 T CB 0.879 69.713 68.868 -0.057 0.000 0.967 107 T HN 0.249 8.466 8.240 -0.038 0.000 0.441 108 S N 4.092 119.747 115.700 -0.075 0.000 2.851 108 S HA 0.582 nan 4.470 nan 0.000 0.317 108 S C -1.678 172.870 174.600 -0.087 0.000 1.144 108 S CA -1.896 56.255 58.200 -0.083 0.000 0.862 108 S CB 2.272 65.434 63.200 -0.064 0.000 1.259 108 S HN 0.709 8.977 8.310 -0.071 0.000 0.564 109 T N 2.530 117.039 114.554 -0.074 0.000 2.879 109 T HA 0.566 nan 4.350 nan 0.000 0.290 109 T C -1.034 173.656 174.700 -0.016 0.000 0.993 109 T CA -0.137 61.927 62.100 -0.060 0.000 0.975 109 T CB 1.967 70.767 68.868 -0.114 0.000 0.981 109 T HN -0.069 8.133 8.240 -0.062 0.000 0.439 110 c N 6.048 124.684 118.600 0.059 0.000 2.610 110 c HA 0.406 nan 4.570 nan 0.000 0.382 110 c C 1.571 175.752 174.090 0.151 0.000 1.287 110 c CA -2.347 54.044 56.329 0.103 0.000 1.640 110 c CB -1.575 41.066 42.510 0.219 0.000 2.335 110 c HN 0.977 9.256 8.230 0.082 0.000 0.577 111 E N 6.353 126.603 120.200 0.084 0.000 2.333 111 E HA -0.481 nan 4.350 nan 0.000 0.200 111 E C 0.355 177.165 176.600 0.349 0.000 1.010 111 E CA 2.518 59.072 56.400 0.258 0.000 0.841 111 E CB -0.418 29.367 29.700 0.142 0.000 0.757 111 E HN 0.510 8.866 8.360 -0.007 0.000 0.508 112 H N -2.834 116.307 119.070 0.118 0.000 2.502 112 H HA -0.044 nan 4.556 nan 0.000 0.283 112 H C 0.602 175.736 175.328 -0.324 0.000 1.015 112 H CA 1.225 57.203 56.048 -0.117 0.000 1.298 112 H CB 0.608 30.271 29.762 -0.166 0.000 1.411 112 H HN -0.037 8.208 8.280 0.054 0.067 0.556 113 H N -5.156 114.099 119.070 0.308 0.000 3.650 113 H HA 0.019 nan 4.556 nan 0.000 0.260 113 H C -0.721 174.814 175.328 0.346 0.000 1.194 113 H CA -0.489 55.699 56.048 0.234 0.000 1.135 113 H CB 2.126 32.005 29.762 0.194 0.000 1.612 113 H HN -0.536 7.946 8.280 0.389 0.031 0.703 114 F N -2.266 117.799 119.950 0.193 0.000 3.039 114 F HA -0.439 nan 4.527 nan 0.000 0.287 114 F C -1.142 174.758 175.800 0.166 0.000 0.956 114 F CA 1.085 59.185 58.000 0.168 0.000 0.971 114 F CB -2.401 36.694 39.000 0.159 0.000 0.943 114 F HN -0.053 8.645 8.300 0.663 0.000 0.766 115 V N -0.581 119.506 119.914 0.288 0.000 2.864 115 V HA 0.267 nan 4.120 nan 0.000 0.314 115 V C -0.592 175.582 176.094 0.134 0.000 1.073 115 V CA -1.614 60.806 62.300 0.200 0.000 0.956 115 V CB 3.940 35.897 31.823 0.224 0.000 1.023 115 V HN -0.593 7.782 8.190 0.307 0.000 0.435 116 T N 6.397 121.000 114.554 0.081 0.000 2.946 116 T HA 0.028 nan 4.350 nan 0.000 0.312 116 T C -0.685 174.102 174.700 0.145 0.000 1.066 116 T CA 2.022 64.150 62.100 0.046 0.000 1.138 116 T CB -0.127 68.690 68.868 -0.086 0.000 1.014 116 T HN 0.180 8.449 8.240 0.050 0.000 0.544 117 I N 5.798 126.382 120.570 0.024 0.000 2.439 117 I HA 0.411 nan 4.170 nan 0.000 0.285 117 I C -2.449 173.647 176.117 -0.036 0.000 1.021 117 I CA -0.695 60.543 61.300 -0.103 0.000 1.091 117 I CB 2.818 40.664 38.000 -0.256 0.000 1.242 117 I HN 0.498 8.696 8.210 -0.020 0.000 0.439 118 D N 7.900 128.316 120.400 0.025 0.000 2.492 118 D HA 0.737 nan 4.640 nan 0.000 0.248 118 D C -1.653 174.651 176.300 0.007 0.000 1.101 118 D CA -1.509 52.519 54.000 0.046 0.000 0.840 118 D CB 3.082 43.977 40.800 0.158 0.000 1.209 118 D HN 0.430 8.815 8.370 0.025 0.000 0.524 119 G N 3.608 112.403 108.800 -0.007 0.000 2.706 119 G HA2 0.692 nan 3.960 nan 0.000 0.307 119 G HA3 0.692 nan 3.960 nan 0.000 0.307 119 G C -2.881 172.020 174.900 0.002 0.000 1.307 119 G CA 0.161 45.259 45.100 -0.004 0.000 0.790 119 G HN 0.723 9.007 8.290 -0.010 0.000 0.503 120 K N -1.870 118.534 120.400 0.007 0.000 2.464 120 K HA 0.782 nan 4.320 nan 0.000 0.253 120 K C -2.288 174.319 176.600 0.010 0.000 0.933 120 K CA -1.236 55.055 56.287 0.005 0.000 0.801 120 K CB 4.951 37.453 32.500 0.004 0.000 1.271 120 K HN 0.678 8.934 8.250 0.010 0.000 0.430 121 A N 2.381 125.208 122.820 0.011 0.000 2.340 121 A HA 0.890 nan 4.320 nan 0.000 0.331 121 A C -1.830 175.770 177.584 0.027 0.000 1.140 121 A CA -1.967 50.085 52.037 0.025 0.000 0.801 121 A CB 3.006 22.024 19.000 0.030 0.000 1.234 121 A HN 0.672 8.826 8.150 0.006 0.000 0.469 122 T N 3.800 118.388 114.554 0.056 0.000 2.847 122 T HA 0.609 nan 4.350 nan 0.000 0.291 122 T C -1.718 173.083 174.700 0.169 0.000 0.998 122 T CA -0.139 62.009 62.100 0.080 0.000 0.967 122 T CB 1.151 70.041 68.868 0.037 0.000 0.954 122 T HN 0.580 8.864 8.240 0.073 0.000 0.441 123 V N 6.887 126.879 119.914 0.130 0.000 2.555 123 V HA 0.968 nan 4.120 nan 0.000 0.302 123 V C -2.304 173.855 176.094 0.109 0.000 1.038 123 V CA -1.791 60.559 62.300 0.083 0.000 0.887 123 V CB 2.961 34.808 31.823 0.041 0.000 0.991 123 V HN 0.880 9.131 8.190 0.101 0.000 0.434 124 A N 5.376 128.173 122.820 -0.039 0.000 2.539 124 A HA 1.127 nan 4.320 nan 0.000 0.296 124 A C -2.992 174.564 177.584 -0.046 0.000 1.073 124 A CA -1.308 50.728 52.037 -0.002 0.000 0.700 124 A CB 3.650 22.661 19.000 0.018 0.000 1.296 124 A HN 0.623 8.627 8.150 -0.244 0.000 0.405 125 Y N -3.544 116.761 120.300 0.009 0.000 2.624 125 Y HA 0.811 nan 4.550 nan 0.000 0.334 125 Y C -3.077 172.953 175.900 0.216 0.000 1.155 125 Y CA -2.007 56.172 58.100 0.132 0.000 1.046 125 Y CB 2.724 41.212 38.460 0.046 0.000 1.316 125 Y HN 0.511 8.865 8.280 0.122 0.000 0.457 126 I N 1.086 121.769 120.570 0.187 0.000 2.328 126 I HA 0.383 nan 4.170 nan 0.000 0.287 126 I C -2.038 174.102 176.117 0.039 0.000 1.012 126 I CA -3.381 57.907 61.300 -0.020 0.000 1.195 126 I CB 0.828 38.821 38.000 -0.012 0.000 1.350 126 I HN -0.026 8.426 8.210 0.404 0.000 0.464 127 P HA -0.120 nan 4.420 nan 0.000 0.262 127 P C -1.945 175.410 177.300 0.092 0.000 1.182 127 P CA 0.281 63.445 63.100 0.107 0.000 0.761 127 P CB 0.371 32.076 31.700 0.008 0.000 0.795 128 K N 3.896 124.370 120.400 0.125 0.000 3.623 128 K HA 0.063 nan 4.320 nan 0.000 0.187 128 K C -0.033 176.604 176.600 0.061 0.000 1.136 128 K CA 0.160 56.491 56.287 0.073 0.000 1.555 128 K CB 1.096 33.638 32.500 0.070 0.000 2.144 128 K HN 0.308 8.665 8.250 0.179 0.000 0.483 129 D N -3.054 117.380 120.400 0.057 0.000 2.249 129 D HA 0.162 nan 4.640 nan 0.000 0.205 129 D C -0.253 176.079 176.300 0.054 0.000 0.962 129 D CA 2.069 56.096 54.000 0.045 0.000 0.860 129 D CB 1.458 42.279 40.800 0.034 0.000 0.955 129 D HN 0.156 8.562 8.370 0.059 0.000 0.505 130 S N -3.602 112.142 115.700 0.073 0.000 2.599 130 S HA 0.638 nan 4.470 nan 0.000 0.287 130 S C -1.504 173.175 174.600 0.132 0.000 1.105 130 S CA -1.135 57.112 58.200 0.079 0.000 0.899 130 S CB 3.156 66.389 63.200 0.055 0.000 1.100 130 S HN -0.473 7.888 8.310 0.085 0.000 0.482 131 V N 0.210 120.201 119.914 0.127 0.000 2.513 131 V HA 0.551 nan 4.120 nan 0.000 0.299 131 V C -1.424 174.750 176.094 0.133 0.000 1.035 131 V CA -1.159 61.258 62.300 0.194 0.000 0.889 131 V CB 1.988 33.894 31.823 0.139 0.000 0.988 131 V HN 0.682 8.926 8.190 0.090 0.000 0.440 132 I N 5.644 126.297 120.570 0.138 0.000 2.566 132 I HA 0.497 nan 4.170 nan 0.000 0.303 132 I C -0.419 175.733 176.117 0.058 0.000 0.983 132 I CA -1.943 59.377 61.300 0.032 0.000 1.235 132 I CB 3.294 41.234 38.000 -0.101 0.000 1.386 132 I HN -0.000 8.380 8.210 0.284 0.000 0.494 133 G N 5.000 113.816 108.800 0.026 0.000 2.343 133 G HA2 0.005 nan 3.960 nan 0.000 0.254 133 G HA3 0.005 nan 3.960 nan 0.000 0.254 133 G C 0.360 175.275 174.900 0.026 0.000 1.277 133 G CA -0.363 44.753 45.100 0.027 0.000 0.909 133 G HN -0.220 8.077 8.290 0.011 0.000 0.502 134 L N 3.503 124.752 121.223 0.043 0.000 2.021 134 L HA -0.593 nan 4.340 nan 0.000 0.215 134 L C 1.838 178.718 176.870 0.017 0.000 1.074 134 L CA 3.309 58.176 54.840 0.045 0.000 0.760 134 L CB -0.286 41.800 42.059 0.045 0.000 0.889 134 L HN 0.314 8.573 8.230 0.048 0.000 0.433 135 S N -2.689 113.014 115.700 0.004 0.000 2.383 135 S HA -0.367 nan 4.470 nan 0.000 0.229 135 S C 1.974 176.559 174.600 -0.027 0.000 1.030 135 S CA 2.684 60.878 58.200 -0.011 0.000 1.002 135 S CB -0.694 62.498 63.200 -0.014 0.000 0.829 135 S HN 0.023 8.337 8.310 0.007 0.000 0.467 136 K N 1.209 121.589 120.400 -0.033 0.000 2.103 136 K HA -0.270 nan 4.320 nan 0.000 0.207 136 K C 2.197 178.760 176.600 -0.061 0.000 1.048 136 K CA 2.157 58.408 56.287 -0.060 0.000 0.930 136 K CB -0.852 31.614 32.500 -0.056 0.000 0.716 136 K HN -0.506 7.633 8.250 -0.021 0.099 0.444 137 I N -0.240 120.308 120.570 -0.037 0.000 2.179 137 I HA -0.556 nan 4.170 nan 0.000 0.242 137 I C 1.531 177.642 176.117 -0.011 0.000 1.088 137 I CA 3.742 65.026 61.300 -0.026 0.000 1.357 137 I CB -0.543 37.454 38.000 -0.005 0.000 1.051 137 I HN -0.500 7.592 8.210 -0.024 0.104 0.409 138 N N -0.483 118.211 118.700 -0.010 0.000 2.104 138 N HA -0.369 nan 4.740 nan 0.000 0.190 138 N C 2.435 177.934 175.510 -0.018 0.000 1.024 138 N CA 3.718 56.764 53.050 -0.007 0.000 0.853 138 N CB -0.234 38.246 38.487 -0.011 0.000 1.008 138 N HN -0.728 7.646 8.380 -0.010 0.000 0.424 139 R N -0.228 120.244 120.500 -0.047 0.000 2.081 139 R HA -0.279 nan 4.340 nan 0.000 0.235 139 R C 2.420 178.665 176.300 -0.092 0.000 1.131 139 R CA 3.404 59.455 56.100 -0.081 0.000 0.960 139 R CB -0.179 30.045 30.300 -0.127 0.000 0.856 139 R HN -0.080 8.083 8.270 -0.049 0.077 0.436 140 I N -0.120 120.393 120.570 -0.094 0.000 2.226 140 I HA -0.473 nan 4.170 nan 0.000 0.245 140 I C 1.850 178.084 176.117 0.195 0.000 1.100 140 I CA 4.267 65.551 61.300 -0.026 0.000 1.374 140 I CB -0.315 37.707 38.000 0.037 0.000 1.057 140 I HN 0.098 8.253 8.210 -0.093 0.000 0.413 141 V N -0.058 119.933 119.914 0.128 0.000 2.255 141 V HA -0.577 nan 4.120 nan 0.000 0.247 141 V C 1.898 178.065 176.094 0.121 0.000 1.051 141 V CA 4.635 67.019 62.300 0.140 0.000 1.018 141 V CB -0.969 30.893 31.823 0.066 0.000 0.641 141 V HN -0.079 8.149 8.190 0.065 0.000 0.445 142 Q N -0.182 119.650 119.800 0.053 0.000 2.061 142 Q HA -0.418 nan 4.340 nan 0.000 0.204 142 Q C 1.954 177.954 176.000 -0.001 0.000 0.984 142 Q CA 3.324 59.134 55.803 0.013 0.000 0.846 142 Q CB -0.031 28.700 28.738 -0.013 0.000 0.902 142 Q HN -0.280 8.010 8.270 0.033 0.000 0.421 143 F N 1.245 121.087 119.950 -0.180 0.000 2.027 143 F HA -0.447 nan 4.527 nan 0.000 0.297 143 F C 2.077 177.687 175.800 -0.316 0.000 1.129 143 F CA 3.626 61.425 58.000 -0.334 0.000 1.195 143 F CB -0.041 38.605 39.000 -0.589 0.000 0.960 143 F HN -0.008 8.345 8.300 0.087 0.000 0.485 144 F N -3.254 116.635 119.950 -0.102 0.000 2.293 144 F HA -0.347 nan 4.527 nan 0.000 0.300 144 F C 0.939 176.639 175.800 -0.166 0.000 1.086 144 F CA 2.841 60.730 58.000 -0.185 0.000 1.375 144 F CB -0.522 38.492 39.000 0.024 0.000 1.045 144 F HN -0.587 7.811 8.300 0.163 0.000 0.516 145 A N -3.101 119.743 122.820 0.039 0.000 1.969 145 A HA -0.174 nan 4.320 nan 0.000 0.218 145 A C 1.520 179.055 177.584 -0.080 0.000 1.169 145 A CA 1.740 53.771 52.037 -0.010 0.000 0.635 145 A CB -0.024 18.970 19.000 -0.010 0.000 0.810 145 A HN -0.277 7.816 8.150 0.074 0.101 0.445 146 Q N -1.762 117.947 119.800 -0.151 0.000 3.141 146 Q HA -0.074 nan 4.340 nan 0.000 0.304 146 Q C -1.341 174.571 176.000 -0.147 0.000 1.305 146 Q CA -0.603 55.095 55.803 -0.174 0.000 0.929 146 Q CB -2.183 26.431 28.738 -0.206 0.000 1.701 146 Q HN -0.251 7.806 8.270 -0.176 0.107 0.483 147 R N -1.054 119.415 120.500 -0.053 0.000 2.716 147 R HA 0.300 nan 4.340 nan 0.000 0.271 147 R C -3.185 173.114 176.300 -0.002 0.000 1.028 147 R CA -2.651 53.443 56.100 -0.011 0.000 0.883 147 R CB 2.354 32.587 30.300 -0.112 0.000 1.250 147 R HN -0.200 7.974 8.270 -0.051 0.065 0.465 148 P HA -0.050 nan 4.420 nan 0.000 0.276 148 P C -1.659 175.592 177.300 -0.081 0.000 1.264 148 P CA 0.054 63.025 63.100 -0.216 0.000 0.769 148 P CB 0.309 31.789 31.700 -0.367 0.000 0.840 149 Q N 4.278 124.050 119.800 -0.046 0.000 2.486 149 Q HA 0.434 nan 4.340 nan 0.000 0.274 149 Q C -1.625 174.355 176.000 -0.034 0.000 1.076 149 Q CA -2.025 53.764 55.803 -0.023 0.000 0.872 149 Q CB 4.704 33.436 28.738 -0.010 0.000 1.383 149 Q HN 0.846 9.087 8.270 -0.047 0.000 0.478 150 V N 0.956 120.858 119.914 -0.020 0.000 2.567 150 V HA 0.201 nan 4.120 nan 0.000 0.298 150 V C 0.230 176.339 176.094 0.025 0.000 1.047 150 V CA -0.827 61.454 62.300 -0.031 0.000 0.880 150 V CB 2.380 34.175 31.823 -0.047 0.000 1.009 150 V HN 0.215 8.403 8.190 -0.003 0.000 0.429 151 Q N 7.710 127.561 119.800 0.085 0.000 2.197 151 Q HA -0.430 nan 4.340 nan 0.000 0.211 151 Q C 1.285 177.314 176.000 0.048 0.000 0.993 151 Q CA 3.736 59.592 55.803 0.087 0.000 0.883 151 Q CB 0.154 28.999 28.738 0.178 0.000 0.916 151 Q HN 0.670 9.032 8.270 0.154 0.000 0.418 152 E N -2.371 117.852 120.200 0.038 0.000 2.118 152 E HA -0.298 nan 4.350 nan 0.000 0.195 152 E C 2.483 179.091 176.600 0.012 0.000 0.992 152 E CA 3.317 59.731 56.400 0.024 0.000 0.804 152 E CB -0.819 28.894 29.700 0.021 0.000 0.741 152 E HN 0.457 8.819 8.360 0.039 0.021 0.458 153 R N -0.640 119.866 120.500 0.011 0.000 2.055 153 R HA -0.174 nan 4.340 nan 0.000 0.226 153 R C 2.058 178.350 176.300 -0.014 0.000 1.135 153 R CA 2.740 58.841 56.100 0.002 0.000 0.959 153 R CB 0.087 30.395 30.300 0.012 0.000 0.854 153 R HN -0.237 7.919 8.270 0.015 0.123 0.431 154 L N -1.077 120.145 121.223 -0.001 0.000 2.034 154 L HA -0.456 nan 4.340 nan 0.000 0.217 154 L C 1.710 178.559 176.870 -0.036 0.000 1.077 154 L CA 3.622 58.459 54.840 -0.004 0.000 0.769 154 L CB -0.514 41.556 42.059 0.019 0.000 0.890 154 L HN -0.032 8.204 8.230 0.011 0.000 0.435 155 T N 1.037 115.580 114.554 -0.018 0.000 2.684 155 T HA -0.358 nan 4.350 nan 0.000 0.267 155 T C 2.266 176.930 174.700 -0.059 0.000 1.036 155 T CA 5.108 67.194 62.100 -0.023 0.000 1.148 155 T CB -0.768 68.103 68.868 0.005 0.000 0.863 155 T HN -0.073 8.167 8.240 0.001 0.000 0.436 156 Q N 0.969 120.736 119.800 -0.056 0.000 2.061 156 Q HA -0.314 nan 4.340 nan 0.000 0.204 156 Q C 2.443 178.365 176.000 -0.130 0.000 0.984 156 Q CA 3.398 59.159 55.803 -0.070 0.000 0.846 156 Q CB -1.138 27.574 28.738 -0.045 0.000 0.902 156 Q HN -0.432 7.746 8.270 -0.036 0.070 0.421 157 Q N -0.297 119.391 119.800 -0.188 0.000 2.030 157 Q HA -0.331 nan 4.340 nan 0.000 0.204 157 Q C 2.602 178.264 176.000 -0.564 0.000 0.986 157 Q CA 3.286 58.854 55.803 -0.392 0.000 0.843 157 Q CB -0.034 28.417 28.738 -0.478 0.000 0.904 157 Q HN 0.090 8.277 8.270 -0.137 0.000 0.420 158 I N -0.464 119.852 120.570 -0.424 0.000 2.163 158 I HA -0.525 nan 4.170 nan 0.000 0.243 158 I C 1.899 177.922 176.117 -0.157 0.000 1.085 158 I CA 3.692 64.835 61.300 -0.261 0.000 1.347 158 I CB -0.367 37.585 38.000 -0.080 0.000 1.044 158 I HN -0.241 7.788 8.210 -0.303 0.000 0.408 159 L N -0.151 120.992 121.223 -0.133 0.000 1.971 159 L HA -0.411 nan 4.340 nan 0.000 0.215 159 L C 1.663 178.483 176.870 -0.083 0.000 1.072 159 L CA 3.786 58.565 54.840 -0.101 0.000 0.758 159 L CB -0.288 41.717 42.059 -0.089 0.000 0.889 159 L HN -0.372 7.778 8.230 -0.134 0.000 0.433 160 I N -1.876 118.638 120.570 -0.094 0.000 2.179 160 I HA -0.675 nan 4.170 nan 0.000 0.242 160 I C 1.606 177.708 176.117 -0.025 0.000 1.088 160 I CA 4.300 65.565 61.300 -0.059 0.000 1.357 160 I CB -0.631 37.333 38.000 -0.060 0.000 1.051 160 I HN -0.260 7.878 8.210 -0.119 0.000 0.409 161 A N -0.002 122.797 122.820 -0.035 0.000 1.892 161 A HA -0.367 nan 4.320 nan 0.000 0.218 161 A C 2.035 179.683 177.584 0.108 0.000 1.188 161 A CA 3.399 55.512 52.037 0.127 0.000 0.631 161 A CB -0.941 18.226 19.000 0.278 0.000 0.822 161 A HN 0.050 8.109 8.150 -0.152 0.000 0.447 162 L N -2.568 118.675 121.223 0.034 0.000 2.017 162 L HA -0.522 nan 4.340 nan 0.000 0.208 162 L C 2.431 179.280 176.870 -0.034 0.000 1.073 162 L CA 3.137 57.965 54.840 -0.020 0.000 0.745 162 L CB -0.394 41.620 42.059 -0.075 0.000 0.894 162 L HN -0.066 8.164 8.230 -0.000 0.000 0.432 163 Q N -1.507 118.280 119.800 -0.022 0.000 2.096 163 Q HA -0.448 nan 4.340 nan 0.000 0.204 163 Q C 2.868 178.869 176.000 0.002 0.000 0.982 163 Q CA 3.661 59.460 55.803 -0.008 0.000 0.850 163 Q CB -0.194 28.542 28.738 -0.004 0.000 0.901 163 Q HN 0.157 8.410 8.270 -0.028 0.000 0.422 164 T N 1.910 116.470 114.554 0.010 0.000 2.674 164 T HA -0.236 nan 4.350 nan 0.000 0.265 164 T C 1.825 176.536 174.700 0.018 0.000 1.039 164 T CA 3.972 66.081 62.100 0.014 0.000 1.150 164 T CB -0.347 68.535 68.868 0.022 0.000 0.864 164 T HN -0.134 8.113 8.240 0.013 0.000 0.427 165 L N -0.757 120.485 121.223 0.032 0.000 2.093 165 L HA -0.243 nan 4.340 nan 0.000 0.208 165 L C 1.995 178.863 176.870 -0.003 0.000 1.085 165 L CA 2.874 57.732 54.840 0.030 0.000 0.755 165 L CB 0.118 42.216 42.059 0.064 0.000 0.904 165 L HN -0.333 7.927 8.230 0.049 0.000 0.435 166 L N -5.695 115.508 121.223 -0.032 0.000 2.418 166 L HA -0.002 nan 4.340 nan 0.000 0.218 166 L C 0.930 177.807 176.870 0.012 0.000 1.125 166 L CA 0.263 55.080 54.840 -0.038 0.000 0.835 166 L CB 0.305 42.294 42.059 -0.116 0.000 0.953 166 L HN 0.011 8.217 8.230 -0.039 0.000 0.454 167 G N -0.951 107.857 108.800 0.013 0.000 2.246 167 G HA2 -0.447 nan 3.960 nan 0.000 0.273 167 G HA3 -0.447 nan 3.960 nan 0.000 0.273 167 G C -1.342 173.579 174.900 0.035 0.000 1.055 167 G CA 0.769 45.882 45.100 0.021 0.000 0.851 167 G HN -0.275 7.986 8.290 0.006 0.032 0.500 168 T N -1.619 112.961 114.554 0.043 0.000 2.923 168 T HA 0.221 nan 4.350 nan 0.000 0.311 168 T C -2.220 172.516 174.700 0.059 0.000 1.183 168 T CA -1.108 61.029 62.100 0.063 0.000 1.020 168 T CB 2.968 71.904 68.868 0.114 0.000 1.165 168 T HN -0.728 7.530 8.240 0.031 0.000 0.482 169 N N -0.334 118.401 118.700 0.057 0.000 2.373 169 N HA -0.032 nan 4.740 nan 0.000 0.181 169 N C -0.240 175.331 175.510 0.101 0.000 1.082 169 N CA 0.443 53.525 53.050 0.054 0.000 0.885 169 N CB 0.461 38.970 38.487 0.036 0.000 0.977 169 N HN 0.345 8.756 8.380 0.051 0.000 0.462 170 N N 0.776 119.561 118.700 0.140 0.000 2.892 170 N HA -0.033 nan 4.740 nan 0.000 0.300 170 N C -2.162 173.599 175.510 0.419 0.000 1.211 170 N CA 0.340 53.550 53.050 0.266 0.000 1.158 170 N CB -1.221 37.351 38.487 0.141 0.000 1.455 170 N HN -0.106 8.291 8.380 0.112 0.050 0.524 171 V N 0.345 120.401 119.914 0.238 0.000 2.925 171 V HA 0.795 nan 4.120 nan 0.000 0.311 171 V C -2.452 173.379 176.094 -0.438 0.000 1.104 171 V CA -1.289 60.975 62.300 -0.060 0.000 0.954 171 V CB 4.396 36.193 31.823 -0.043 0.000 1.022 171 V HN -0.021 8.248 8.190 0.199 0.040 0.427 172 A N 4.231 126.534 122.820 -0.861 0.000 2.455 172 A HA 0.945 nan 4.320 nan 0.000 0.300 172 A C -2.690 174.505 177.584 -0.649 0.000 1.040 172 A CA -1.179 50.227 52.037 -1.053 0.000 0.697 172 A CB 3.316 20.922 19.000 -2.324 0.000 1.265 172 A HN 0.759 8.448 8.150 -0.768 0.000 0.407 173 V N 2.038 121.776 119.914 -0.294 0.000 2.638 173 V HA 0.712 nan 4.120 nan 0.000 0.306 173 V C -2.092 174.066 176.094 0.107 0.000 1.052 173 V CA -0.977 61.295 62.300 -0.048 0.000 0.885 173 V CB 3.172 34.963 31.823 -0.053 0.000 0.999 173 V HN 0.738 8.774 8.190 -0.258 0.000 0.424 174 S N 4.499 120.321 115.700 0.203 0.000 2.557 174 S HA 0.958 nan 4.470 nan 0.000 0.291 174 S C -1.907 172.746 174.600 0.089 0.000 1.116 174 S CA -2.028 56.271 58.200 0.165 0.000 0.992 174 S CB 1.881 65.187 63.200 0.176 0.000 1.028 174 S HN 0.555 8.996 8.310 0.217 0.000 0.484 175 I N 6.129 126.737 120.570 0.063 0.000 2.498 175 I HA 0.582 nan 4.170 nan 0.000 0.290 175 I C -2.711 173.433 176.117 0.045 0.000 1.032 175 I CA -0.750 60.577 61.300 0.045 0.000 1.073 175 I CB 3.762 41.785 38.000 0.039 0.000 1.251 175 I HN 0.956 9.206 8.210 0.067 0.000 0.426 176 D N 6.722 127.143 120.400 0.035 0.000 2.492 176 D HA 0.744 nan 4.640 nan 0.000 0.248 176 D C -2.579 173.740 176.300 0.032 0.000 1.101 176 D CA -1.480 52.544 54.000 0.039 0.000 0.840 176 D CB 3.561 44.380 40.800 0.032 0.000 1.209 176 D HN 0.472 8.858 8.370 0.028 0.000 0.524 177 A N 3.666 126.513 122.820 0.044 0.000 2.594 177 A HA 0.876 nan 4.320 nan 0.000 0.291 177 A C -2.722 174.885 177.584 0.037 0.000 1.105 177 A CA -1.060 50.981 52.037 0.006 0.000 0.694 177 A CB 4.290 23.245 19.000 -0.074 0.000 1.291 177 A HN 0.818 9.012 8.150 0.074 0.000 0.410 178 V N 0.196 120.093 119.914 -0.028 0.000 2.398 178 V HA 0.361 nan 4.120 nan 0.000 0.286 178 V C -1.157 174.865 176.094 -0.121 0.000 1.026 178 V CA -0.962 61.305 62.300 -0.055 0.000 0.868 178 V CB 1.566 33.303 31.823 -0.144 0.000 0.982 178 V HN 0.450 8.504 8.190 -0.046 0.109 0.443 179 H N 6.919 125.908 119.070 -0.134 0.000 2.556 179 H HA 0.406 nan 4.556 nan 0.000 0.310 179 H C 0.726 175.968 175.328 -0.143 0.000 1.057 179 H CA -0.920 55.093 56.048 -0.058 0.000 1.264 179 H CB 1.045 30.804 29.762 -0.006 0.000 1.404 179 H HN 0.447 8.830 8.280 0.172 0.000 0.462 180 Y N 4.222 124.578 120.300 0.093 0.000 2.571 180 Y HA -0.229 nan 4.550 nan 0.000 0.294 180 Y C 1.761 177.699 175.900 0.063 0.000 1.141 180 Y CA 3.842 61.979 58.100 0.062 0.000 1.308 180 Y CB -0.525 37.956 38.460 0.034 0.000 1.002 180 Y HN 0.608 9.094 8.280 0.342 0.000 0.551 181 c N -0.055 118.667 118.600 0.203 0.000 2.411 181 c HA -0.351 nan 4.570 nan 0.000 0.279 181 c C 1.363 175.477 174.090 0.041 0.000 1.288 181 c CA 4.805 61.215 56.329 0.135 0.000 1.764 181 c CB -1.794 40.874 42.510 0.263 0.000 1.974 181 c HN 0.430 8.761 8.230 0.255 0.051 0.498 182 V N -1.016 118.928 119.914 0.051 0.000 2.575 182 V HA -0.195 nan 4.120 nan 0.000 0.242 182 V C 1.584 177.663 176.094 -0.026 0.000 1.045 182 V CA 3.742 66.043 62.300 0.001 0.000 1.065 182 V CB -0.194 31.621 31.823 -0.013 0.000 0.717 182 V HN -0.181 7.918 8.190 0.089 0.144 0.467 183 K N 0.023 120.385 120.400 -0.064 0.000 2.021 183 K HA -0.193 nan 4.320 nan 0.000 0.205 183 K C 1.482 178.090 176.600 0.013 0.000 1.047 183 K CA 3.070 59.307 56.287 -0.083 0.000 0.943 183 K CB 0.221 32.555 32.500 -0.276 0.000 0.725 183 K HN -0.062 8.137 8.250 -0.086 0.000 0.439 184 A N -2.688 120.196 122.820 0.107 0.000 2.119 184 A HA -0.080 nan 4.320 nan 0.000 0.217 184 A C -0.560 177.064 177.584 0.067 0.000 1.153 184 A CA 1.440 53.565 52.037 0.147 0.000 0.692 184 A CB 0.515 19.664 19.000 0.248 0.000 0.799 184 A HN -0.220 7.893 8.150 0.130 0.115 0.458 185 R N -5.465 115.051 120.500 0.026 0.000 2.829 185 R HA 0.100 nan 4.340 nan 0.000 0.267 185 R C -0.716 175.563 176.300 -0.034 0.000 1.051 185 R CA -0.606 55.488 56.100 -0.011 0.000 0.927 185 R CB 2.005 32.285 30.300 -0.033 0.000 1.292 185 R HN -0.863 7.379 8.270 0.022 0.041 0.445 186 G N 1.332 110.106 108.800 -0.044 0.000 2.596 186 G HA2 -0.363 nan 3.960 nan 0.000 0.304 186 G HA3 -0.363 nan 3.960 nan 0.000 0.304 186 G C 0.440 175.332 174.900 -0.013 0.000 1.189 186 G CA 1.145 46.225 45.100 -0.034 0.000 0.986 186 G HN 0.235 8.501 8.290 -0.041 0.000 0.548 187 I N 4.034 124.598 120.570 -0.009 0.000 2.830 187 I HA -0.203 nan 4.170 nan 0.000 0.263 187 I C -0.522 175.591 176.117 -0.007 0.000 1.230 187 I CA -0.001 61.295 61.300 -0.005 0.000 1.480 187 I CB 0.008 38.005 38.000 -0.004 0.000 1.095 187 I HN 0.036 8.240 8.210 -0.011 0.000 0.455 188 R N -1.878 118.616 120.500 -0.009 0.000 3.264 188 R HA -0.336 nan 4.340 nan 0.000 0.251 188 R C -1.266 175.026 176.300 -0.012 0.000 0.971 188 R CA 0.522 56.618 56.100 -0.007 0.000 0.658 188 R CB -2.639 27.663 30.300 0.002 0.000 1.095 188 R HN -0.423 7.802 8.270 -0.012 0.038 0.443 189 D N -0.148 120.239 120.400 -0.022 0.000 2.352 189 D HA 0.017 nan 4.640 nan 0.000 0.245 189 D C -0.460 175.817 176.300 -0.039 0.000 1.224 189 D CA 0.064 54.049 54.000 -0.025 0.000 0.879 189 D CB 0.534 41.318 40.800 -0.026 0.000 1.057 189 D HN -0.589 7.766 8.370 -0.024 0.000 0.491 190 A N 4.395 127.197 122.820 -0.029 0.000 2.206 190 A HA 0.055 nan 4.320 nan 0.000 0.211 190 A C 0.583 178.144 177.584 -0.039 0.000 1.158 190 A CA 1.484 53.501 52.037 -0.034 0.000 0.761 190 A CB 0.620 19.612 19.000 -0.013 0.000 0.801 190 A HN 0.292 8.431 8.150 -0.019 0.000 0.473 191 T N -7.330 107.204 114.554 -0.034 0.000 2.954 191 T HA 0.209 nan 4.350 nan 0.000 0.252 191 T C 0.579 175.262 174.700 -0.028 0.000 0.983 191 T CA -0.476 61.607 62.100 -0.028 0.000 0.941 191 T CB 0.885 69.742 68.868 -0.019 0.000 1.141 191 T HN -0.410 8.046 8.240 -0.031 -0.234 0.500 192 S N 4.191 119.873 115.700 -0.030 0.000 2.572 192 S HA -0.014 nan 4.470 nan 0.000 0.279 192 S C -0.701 173.889 174.600 -0.016 0.000 1.341 192 S CA 0.327 58.514 58.200 -0.021 0.000 1.043 192 S CB 0.876 64.062 63.200 -0.022 0.000 0.887 192 S HN -0.441 8.125 8.310 -0.033 -0.276 0.516 193 A N 1.898 124.721 122.820 0.004 0.000 2.515 193 A HA 0.462 nan 4.320 nan 0.000 0.298 193 A C -1.211 176.397 177.584 0.040 0.000 1.059 193 A CA -0.323 51.732 52.037 0.030 0.000 0.698 193 A CB 2.449 21.463 19.000 0.024 0.000 1.289 193 A HN 0.084 8.235 8.150 0.002 0.000 0.404 194 T N 3.670 118.272 114.554 0.080 0.000 2.859 194 T HA 0.316 nan 4.350 nan 0.000 0.281 194 T C -1.035 173.710 174.700 0.074 0.000 1.005 194 T CA -0.449 61.689 62.100 0.064 0.000 1.025 194 T CB 1.812 70.716 68.868 0.060 0.000 0.977 194 T HN 0.440 8.760 8.240 0.133 0.000 0.458 195 T N 5.874 120.459 114.554 0.052 0.000 2.841 195 T HA 0.666 nan 4.350 nan 0.000 0.285 195 T C -1.115 173.615 174.700 0.050 0.000 0.991 195 T CA -0.373 61.757 62.100 0.050 0.000 0.966 195 T CB 1.611 70.501 68.868 0.037 0.000 0.962 195 T HN 0.256 8.519 8.240 0.039 0.000 0.438 196 T N 2.103 116.691 114.554 0.056 0.000 2.893 196 T HA 0.577 nan 4.350 nan 0.000 0.293 196 T C -1.974 172.765 174.700 0.064 0.000 1.027 196 T CA -1.510 60.623 62.100 0.055 0.000 0.988 196 T CB 2.232 71.131 68.868 0.052 0.000 1.043 196 T HN 0.661 8.936 8.240 0.059 0.000 0.461 197 T N -2.662 111.934 114.554 0.069 0.000 2.903 197 T HA 0.795 nan 4.350 nan 0.000 0.299 197 T C -1.591 173.146 174.700 0.061 0.000 1.093 197 T CA -2.323 59.833 62.100 0.093 0.000 1.002 197 T CB 2.317 71.276 68.868 0.152 0.000 1.127 197 T HN -0.066 8.210 8.240 0.061 0.000 0.488 198 S N 1.237 116.958 115.700 0.034 0.000 2.594 198 S HA 0.364 nan 4.470 nan 0.000 0.296 198 S C -1.912 172.663 174.600 -0.042 0.000 1.124 198 S CA -0.925 57.274 58.200 -0.002 0.000 1.011 198 S CB 1.997 65.184 63.200 -0.023 0.000 1.016 198 S HN 0.976 9.309 8.310 0.037 0.000 0.485 199 L N 3.245 124.456 121.223 -0.019 0.000 2.362 199 L HA 0.789 nan 4.340 nan 0.000 0.275 199 L C -1.075 175.800 176.870 0.009 0.000 0.998 199 L CA -0.972 53.848 54.840 -0.034 0.000 0.820 199 L CB 2.314 44.405 42.059 0.053 0.000 1.270 199 L HN 0.418 8.653 8.230 0.008 0.000 0.415 200 G N -0.655 108.162 108.800 0.028 0.000 2.537 200 G HA2 0.512 nan 3.960 nan 0.000 0.308 200 G HA3 0.512 nan 3.960 nan 0.000 0.308 200 G C -1.205 173.780 174.900 0.142 0.000 1.237 200 G CA -1.754 43.383 45.100 0.063 0.000 0.968 200 G HN 0.405 8.691 8.290 -0.008 0.000 0.481 201 G N 1.028 109.877 108.800 0.082 0.000 2.627 201 G HA2 -0.502 nan 3.960 nan 0.000 0.312 201 G HA3 -0.502 nan 3.960 nan 0.000 0.312 201 G C 1.213 176.121 174.900 0.014 0.000 1.299 201 G CA 1.093 46.225 45.100 0.053 0.000 0.989 201 G HN 0.143 8.465 8.290 0.054 0.000 0.547 202 L N 2.241 123.417 121.223 -0.078 0.000 2.187 202 L HA -0.416 nan 4.340 nan 0.000 0.213 202 L C 2.568 179.314 176.870 -0.208 0.000 1.100 202 L CA 2.651 57.379 54.840 -0.187 0.000 0.765 202 L CB -0.162 41.707 42.059 -0.316 0.000 0.904 202 L HN 0.154 8.748 8.230 -0.074 -0.408 0.437 203 F N -2.932 116.984 119.950 -0.056 0.000 2.408 203 F HA -0.369 nan 4.527 nan 0.000 0.300 203 F C 1.441 177.216 175.800 -0.042 0.000 1.090 203 F CA 3.412 61.373 58.000 -0.066 0.000 1.427 203 F CB -0.708 38.195 39.000 -0.162 0.000 1.070 203 F HN -0.421 7.861 8.300 0.026 0.034 0.549 204 K N -1.598 118.865 120.400 0.105 0.000 2.306 204 K HA 0.003 nan 4.320 nan 0.000 0.200 204 K C 1.693 178.298 176.600 0.008 0.000 1.083 204 K CA 1.677 57.998 56.287 0.057 0.000 0.959 204 K CB 0.765 33.296 32.500 0.051 0.000 0.994 204 K HN -0.230 7.902 8.250 0.082 0.166 0.492 205 S N 0.147 115.840 115.700 -0.011 0.000 2.329 205 S HA -0.124 nan 4.470 nan 0.000 0.215 205 S C 0.255 174.824 174.600 -0.052 0.000 1.031 205 S CA 2.804 60.986 58.200 -0.030 0.000 0.985 205 S CB 0.475 63.655 63.200 -0.033 0.000 0.917 205 S HN -0.296 8.011 8.310 -0.004 0.000 0.441 206 S N 2.623 118.277 115.700 -0.076 0.000 2.430 206 S HA -0.008 nan 4.470 nan 0.000 0.282 206 S C 0.383 174.917 174.600 -0.109 0.000 1.186 206 S CA -0.607 57.538 58.200 -0.092 0.000 1.060 206 S CB 0.162 63.291 63.200 -0.117 0.000 0.966 206 S HN -0.437 7.713 8.310 -0.088 0.106 0.501 207 Q N 9.375 129.101 119.800 -0.123 0.000 2.170 207 Q HA -0.377 nan 4.340 nan 0.000 0.203 207 Q C 1.455 177.326 176.000 -0.214 0.000 0.976 207 Q CA 3.465 59.129 55.803 -0.231 0.000 0.858 207 Q CB -0.170 28.459 28.738 -0.181 0.000 0.907 207 Q HN 0.818 9.033 8.270 -0.092 0.000 0.433 208 N N -0.721 117.926 118.700 -0.088 0.000 2.058 208 N HA -0.253 nan 4.740 nan 0.000 0.191 208 N C 2.005 177.511 175.510 -0.008 0.000 1.037 208 N CA 3.342 56.380 53.050 -0.021 0.000 0.848 208 N CB -0.221 38.252 38.487 -0.022 0.000 1.021 208 N HN -0.227 8.079 8.380 -0.080 0.026 0.422 209 T N 3.427 117.942 114.554 -0.065 0.000 2.708 209 T HA -0.300 nan 4.350 nan 0.000 0.266 209 T C 1.824 176.561 174.700 0.062 0.000 1.037 209 T CA 4.329 66.373 62.100 -0.093 0.000 1.146 209 T CB -0.473 68.206 68.868 -0.315 0.000 0.865 209 T HN -0.361 7.821 8.240 -0.097 0.000 0.435 210 R N 1.596 122.124 120.500 0.046 0.000 2.094 210 R HA -0.487 nan 4.340 nan 0.000 0.239 210 R C 1.944 178.409 176.300 0.275 0.000 1.137 210 R CA 3.829 60.034 56.100 0.175 0.000 0.943 210 R CB -0.074 30.212 30.300 -0.024 0.000 0.850 210 R HN 0.258 8.496 8.270 -0.054 0.000 0.433 211 H N -1.646 117.516 119.070 0.152 0.000 2.423 211 H HA -0.240 nan 4.556 nan 0.000 0.297 211 H C 2.714 178.111 175.328 0.115 0.000 1.075 211 H CA 2.577 58.693 56.048 0.114 0.000 1.342 211 H CB 0.048 29.850 29.762 0.065 0.000 1.395 211 H HN -0.025 8.232 8.280 -0.038 0.000 0.530 212 E N 0.252 120.604 120.200 0.253 0.000 2.077 212 E HA -0.412 nan 4.350 nan 0.000 0.193 212 E C 2.220 178.963 176.600 0.238 0.000 0.989 212 E CA 2.898 59.415 56.400 0.195 0.000 0.800 212 E CB -0.155 29.641 29.700 0.160 0.000 0.746 212 E HN -0.460 8.034 8.360 0.223 0.000 0.452 213 F N 0.981 121.058 119.950 0.211 0.000 2.060 213 F HA -0.319 nan 4.527 nan 0.000 0.295 213 F C 1.184 177.064 175.800 0.133 0.000 1.120 213 F CA 2.901 61.026 58.000 0.209 0.000 1.205 213 F CB 0.300 39.484 39.000 0.306 0.000 0.986 213 F HN -0.372 8.230 8.300 0.503 0.000 0.470 214 L N -2.470 118.732 121.223 -0.034 0.000 2.081 214 L HA -0.470 nan 4.340 nan 0.000 0.212 214 L C 2.181 178.961 176.870 -0.151 0.000 1.080 214 L CA 2.961 57.710 54.840 -0.153 0.000 0.754 214 L CB -0.529 41.594 42.059 0.107 0.000 0.893 214 L HN -0.155 8.266 8.230 0.318 0.000 0.433 215 R N -1.687 118.781 120.500 -0.053 0.000 2.120 215 R HA -0.219 nan 4.340 nan 0.000 0.234 215 R C 0.974 177.221 176.300 -0.088 0.000 1.123 215 R CA 2.335 58.400 56.100 -0.058 0.000 0.975 215 R CB 0.147 30.440 30.300 -0.011 0.000 0.866 215 R HN 0.189 8.364 8.270 0.029 0.113 0.446 216 A N -2.021 120.737 122.820 -0.104 0.000 2.067 216 A HA -0.011 nan 4.320 nan 0.000 0.217 216 A C -0.253 177.270 177.584 -0.101 0.000 1.156 216 A CA 0.943 52.939 52.037 -0.068 0.000 0.683 216 A CB 0.714 19.704 19.000 -0.016 0.000 0.808 216 A HN -0.503 7.465 8.150 -0.106 0.118 0.455 217 V N -1.598 118.146 119.914 -0.284 0.000 2.788 217 V HA -0.244 nan 4.120 nan 0.000 0.307 217 V C 0.327 176.372 176.094 -0.081 0.000 1.069 217 V CA 0.957 63.100 62.300 -0.262 0.000 1.173 217 V CB -0.711 30.869 31.823 -0.405 0.000 0.925 217 V HN -0.569 7.248 8.190 -0.387 0.141 0.492 218 R N 5.700 126.200 120.500 -0.000 0.000 1.041 218 R HA -0.381 nan 4.340 nan 0.000 0.426 218 R C -1.909 174.485 176.300 0.157 0.000 1.363 218 R CA 0.444 56.576 56.100 0.054 0.000 1.277 218 R CB 0.055 30.351 30.300 -0.007 0.000 3.597 218 R HN 0.495 8.746 8.270 -0.032 0.000 0.505 219 H N 1.848 120.815 119.070 -0.171 0.000 3.766 219 H HA 0.313 nan 4.556 nan 0.000 0.346 219 H C -1.390 173.768 175.328 -0.283 0.000 1.689 219 H CA -1.402 54.475 56.048 -0.285 0.000 1.205 219 H CB 3.413 33.086 29.762 -0.149 0.000 1.575 219 H HN 0.333 8.678 8.280 0.108 0.000 0.704 220 H N -0.214 118.928 119.070 0.120 0.000 2.637 220 H HA 0.198 nan 4.556 nan 0.000 0.363 220 H C -0.873 174.488 175.328 0.055 0.000 1.131 220 H CA -0.792 55.289 56.048 0.054 0.000 1.183 220 H CB 2.347 32.120 29.762 0.018 0.000 1.637 220 H HN 0.083 8.413 8.280 0.083 0.000 0.531 221 N N 0.000 118.803 118.700 0.171 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 0.176 0.000 0.667