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_A 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 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.105 63.100 0.008 0.000 0.800 1 P CB 0.000 31.703 31.700 0.005 0.000 0.726 2 S N -1.120 114.587 115.700 0.011 0.000 6.434 2 S HA 0.133 nan 4.470 nan 0.000 0.095 2 S C -1.115 173.496 174.600 0.018 0.000 1.248 2 S CA 0.261 58.470 58.200 0.015 0.000 1.312 2 S CB 0.776 63.981 63.200 0.009 0.000 1.909 2 S HN -0.340 7.976 8.310 0.009 0.000 0.583 3 L N 2.630 123.855 121.223 0.005 0.000 2.325 3 L HA 0.289 nan 4.340 nan 0.000 0.278 3 L C -0.444 176.417 176.870 -0.015 0.000 1.023 3 L CA -0.436 54.403 54.840 -0.002 0.000 0.811 3 L CB 1.629 43.667 42.059 -0.035 0.000 1.249 3 L HN -0.085 8.142 8.230 -0.004 0.000 0.431 4 S N 2.335 118.028 115.700 -0.012 0.000 2.624 4 S HA 0.142 nan 4.470 nan 0.000 0.263 4 S C 0.699 175.270 174.600 -0.048 0.000 1.287 4 S CA -0.743 57.450 58.200 -0.012 0.000 0.990 4 S CB 1.521 64.736 63.200 0.024 0.000 0.950 4 S HN 0.109 8.419 8.310 0.001 0.000 0.561 5 K N 2.411 122.791 120.400 -0.034 0.000 2.063 5 K HA -0.377 nan 4.320 nan 0.000 0.208 5 K C 2.327 178.880 176.600 -0.079 0.000 1.048 5 K CA 3.515 59.774 56.287 -0.046 0.000 0.928 5 K CB -0.226 32.260 32.500 -0.024 0.000 0.713 5 K HN 0.685 8.926 8.250 -0.015 0.000 0.442 6 E N -1.127 119.032 120.200 -0.069 0.000 2.017 6 E HA -0.288 nan 4.350 nan 0.000 0.193 6 E C 1.972 178.346 176.600 -0.377 0.000 0.997 6 E CA 3.054 59.390 56.400 -0.107 0.000 0.804 6 E CB -0.838 28.897 29.700 0.059 0.000 0.757 6 E HN 0.118 8.450 8.360 -0.029 0.011 0.448 7 A N -0.961 121.550 122.820 -0.515 0.000 1.892 7 A HA -0.352 nan 4.320 nan 0.000 0.218 7 A C 2.106 179.421 177.584 -0.448 0.000 1.188 7 A CA 3.027 54.607 52.037 -0.762 0.000 0.631 7 A CB -0.934 17.871 19.000 -0.325 0.000 0.822 7 A HN -0.430 7.556 8.150 -0.273 0.000 0.447 8 A N -1.589 121.073 122.820 -0.263 0.000 1.865 8 A HA -0.337 nan 4.320 nan 0.000 0.217 8 A C 2.014 179.501 177.584 -0.161 0.000 1.191 8 A CA 3.039 54.968 52.037 -0.179 0.000 0.623 8 A CB -0.837 18.098 19.000 -0.109 0.000 0.826 8 A HN -0.201 7.822 8.150 -0.211 0.000 0.444 9 L N -1.640 119.493 121.223 -0.149 0.000 1.971 9 L HA -0.517 nan 4.340 nan 0.000 0.215 9 L C 2.262 179.069 176.870 -0.105 0.000 1.072 9 L CA 3.409 58.184 54.840 -0.109 0.000 0.758 9 L CB -0.460 41.551 42.059 -0.080 0.000 0.889 9 L HN -0.127 8.012 8.230 -0.151 0.000 0.433 10 V N -1.319 118.519 119.914 -0.127 0.000 2.282 10 V HA -0.566 nan 4.120 nan 0.000 0.249 10 V C 2.065 178.174 176.094 0.024 0.000 1.057 10 V CA 4.620 66.911 62.300 -0.014 0.000 1.032 10 V CB -1.076 30.753 31.823 0.009 0.000 0.645 10 V HN 0.149 8.215 8.190 -0.207 0.000 0.447 11 H N -0.381 118.532 119.070 -0.261 0.000 2.319 11 H HA -0.425 nan 4.556 nan 0.000 0.299 11 H C 1.953 177.166 175.328 -0.191 0.000 1.092 11 H CA 3.712 59.520 56.048 -0.399 0.000 1.302 11 H CB -0.107 29.122 29.762 -0.888 0.000 1.373 11 H HN 0.003 8.156 8.280 -0.212 0.000 0.497 12 E N -0.801 119.222 120.200 -0.295 0.000 2.051 12 E HA -0.476 nan 4.350 nan 0.000 0.192 12 E C 2.312 178.799 176.600 -0.187 0.000 0.991 12 E CA 3.024 59.258 56.400 -0.277 0.000 0.799 12 E CB -0.137 29.467 29.700 -0.160 0.000 0.748 12 E HN 0.030 8.279 8.360 -0.185 0.000 0.449 13 A N -0.103 122.649 122.820 -0.114 0.000 1.892 13 A HA -0.285 nan 4.320 nan 0.000 0.218 13 A C 2.195 179.741 177.584 -0.063 0.000 1.188 13 A CA 3.243 55.239 52.037 -0.068 0.000 0.631 13 A CB -0.767 18.212 19.000 -0.035 0.000 0.822 13 A HN 0.219 8.307 8.150 -0.103 0.000 0.447 14 L N -2.571 118.624 121.223 -0.046 0.000 2.046 14 L HA -0.436 nan 4.340 nan 0.000 0.208 14 L C 2.301 179.139 176.870 -0.053 0.000 1.077 14 L CA 3.186 58.019 54.840 -0.012 0.000 0.747 14 L CB -0.365 41.756 42.059 0.103 0.000 0.896 14 L HN -0.059 8.152 8.230 -0.031 0.000 0.432 15 V N -1.343 118.482 119.914 -0.148 0.000 2.407 15 V HA -0.435 nan 4.120 nan 0.000 0.248 15 V C 2.640 178.675 176.094 -0.098 0.000 1.055 15 V CA 3.788 65.997 62.300 -0.152 0.000 1.049 15 V CB -1.337 30.313 31.823 -0.289 0.000 0.662 15 V HN -0.053 7.994 8.190 -0.237 0.000 0.455 16 A N 1.045 123.805 122.820 -0.100 0.000 1.883 16 A HA -0.254 nan 4.320 nan 0.000 0.217 16 A C 1.561 179.117 177.584 -0.046 0.000 1.186 16 A CA 2.996 54.992 52.037 -0.068 0.000 0.624 16 A CB -0.382 18.579 19.000 -0.066 0.000 0.822 16 A HN 0.428 8.502 8.150 -0.126 0.000 0.444 17 R N -3.008 117.467 120.500 -0.041 0.000 2.307 17 R HA 0.015 nan 4.340 nan 0.000 0.199 17 R C -0.004 176.284 176.300 -0.020 0.000 1.000 17 R CA -0.815 55.268 56.100 -0.028 0.000 1.023 17 R CB -0.234 30.051 30.300 -0.026 0.000 0.908 17 R HN -0.147 8.095 8.270 -0.048 0.000 0.473 18 G N -2.420 106.366 108.800 -0.022 0.000 2.198 18 G HA2 -0.338 nan 3.960 nan 0.000 0.257 18 G HA3 -0.338 nan 3.960 nan 0.000 0.257 18 G C 0.002 174.904 174.900 0.002 0.000 1.042 18 G CA 0.680 45.774 45.100 -0.010 0.000 0.791 18 G HN -0.518 7.547 8.290 -0.034 0.206 0.502 19 L N -2.370 118.855 121.223 0.004 0.000 2.728 19 L HA 0.207 nan 4.340 nan 0.000 0.238 19 L C -0.728 176.172 176.870 0.049 0.000 1.143 19 L CA -0.884 53.964 54.840 0.014 0.000 0.937 19 L CB 0.368 42.422 42.059 -0.008 0.000 1.225 19 L HN -0.029 8.181 8.230 -0.004 0.018 0.507 20 E N -1.396 118.846 120.200 0.071 0.000 2.390 20 E HA -0.036 nan 4.350 nan 0.000 0.261 20 E C -0.048 176.630 176.600 0.131 0.000 1.076 20 E CA -0.209 56.279 56.400 0.147 0.000 0.905 20 E CB 1.194 30.992 29.700 0.162 0.000 0.984 20 E HN -0.664 7.661 8.360 0.043 0.061 0.427 21 T N 4.953 119.606 114.554 0.166 0.000 2.916 21 T HA 0.129 nan 4.350 nan 0.000 0.303 21 T C -1.815 172.938 174.700 0.088 0.000 1.025 21 T CA -0.356 61.808 62.100 0.106 0.000 1.142 21 T CB -0.245 68.677 68.868 0.089 0.000 0.947 21 T HN 0.246 8.628 8.240 0.237 0.000 0.544 22 P HA -0.094 nan 4.420 nan 0.000 0.252 22 P C -1.447 175.875 177.300 0.037 0.000 1.183 22 P CA 0.527 63.653 63.100 0.043 0.000 0.973 22 P CB -0.277 31.441 31.700 0.030 0.000 0.990 23 L N 2.735 123.990 121.223 0.054 0.000 2.354 23 L HA 0.325 nan 4.340 nan 0.000 0.269 23 L C -0.272 176.622 176.870 0.039 0.000 1.005 23 L CA -0.700 54.168 54.840 0.047 0.000 0.819 23 L CB 2.408 44.515 42.059 0.080 0.000 1.311 23 L HN -0.059 8.212 8.230 0.068 0.000 0.423 24 R N 2.647 123.161 120.500 0.023 0.000 2.589 24 R HA 0.437 nan 4.340 nan 0.000 0.293 24 R C -2.023 174.286 176.300 0.015 0.000 0.963 24 R CA -2.678 53.430 56.100 0.014 0.000 0.905 24 R CB 0.663 30.963 30.300 -0.000 0.000 1.144 24 R HN 0.183 8.463 8.270 0.017 0.000 0.459 25 P HA 0.092 nan 4.420 nan 0.000 0.268 25 P C -2.011 175.285 177.300 -0.007 0.000 1.205 25 P CA -1.025 62.080 63.100 0.008 0.000 0.771 25 P CB -0.070 31.631 31.700 0.002 0.000 0.858 26 P HA -0.039 nan 4.420 nan 0.000 0.257 26 P C -0.149 177.124 177.300 -0.046 0.000 1.189 26 P CA 0.055 63.153 63.100 -0.002 0.000 0.780 26 P CB 0.463 32.175 31.700 0.019 0.000 0.772 27 V N 3.855 123.726 119.914 -0.071 0.000 2.380 27 V HA -0.207 nan 4.120 nan 0.000 0.251 27 V C 0.621 176.436 176.094 -0.465 0.000 1.063 27 V CA 1.671 63.844 62.300 -0.212 0.000 1.055 27 V CB -0.348 31.399 31.823 -0.127 0.000 0.657 27 V HN 0.372 8.544 8.190 -0.031 0.000 0.455 28 H N -3.910 115.173 119.070 0.022 0.000 3.085 28 H HA 0.185 nan 4.556 nan 0.000 0.356 28 H C -1.347 173.995 175.328 0.024 0.000 1.178 28 H CA -1.244 54.817 56.048 0.022 0.000 1.214 28 H CB 2.344 32.119 29.762 0.022 0.000 1.881 28 H HN -0.493 7.782 8.280 0.029 0.022 0.538 29 E N 3.904 124.198 120.200 0.157 0.000 2.059 29 E HA -0.051 nan 4.350 nan 0.000 0.262 29 E C -0.735 175.917 176.600 0.088 0.000 1.230 29 E CA 0.477 56.934 56.400 0.095 0.000 0.951 29 E CB -0.482 29.261 29.700 0.071 0.000 1.038 29 E HN 0.211 8.677 8.360 0.176 0.000 0.425 30 M N 4.588 124.238 119.600 0.083 0.000 2.472 30 M HA 0.126 nan 4.480 nan 0.000 0.331 30 M C -0.309 176.025 176.300 0.057 0.000 1.170 30 M CA -0.716 54.626 55.300 0.069 0.000 1.009 30 M CB 2.101 34.748 32.600 0.078 0.000 1.672 30 M HN -0.346 7.994 8.290 0.083 0.000 0.453 31 D N 2.406 122.835 120.400 0.048 0.000 2.372 31 D HA 0.064 nan 4.640 nan 0.000 0.243 31 D C 0.545 176.876 176.300 0.051 0.000 1.121 31 D CA 0.462 54.488 54.000 0.044 0.000 0.898 31 D CB 0.912 41.733 40.800 0.036 0.000 1.202 31 D HN 0.147 8.544 8.370 0.045 0.000 0.428 32 N N 2.109 120.839 118.700 0.051 0.000 2.272 32 N HA -0.362 nan 4.740 nan 0.000 0.185 32 N C 1.752 177.298 175.510 0.060 0.000 1.014 32 N CA 3.206 56.291 53.050 0.059 0.000 0.870 32 N CB -0.195 38.325 38.487 0.055 0.000 0.975 32 N HN 0.560 8.968 8.380 0.046 0.000 0.433 33 E N -1.894 118.335 120.200 0.049 0.000 2.051 33 E HA -0.309 nan 4.350 nan 0.000 0.192 33 E C 2.248 178.881 176.600 0.054 0.000 0.991 33 E CA 3.984 60.412 56.400 0.046 0.000 0.799 33 E CB -0.443 29.276 29.700 0.032 0.000 0.748 33 E HN 0.603 8.961 8.360 0.043 0.028 0.449 34 T N -2.938 111.647 114.554 0.051 0.000 2.857 34 T HA -0.134 nan 4.350 nan 0.000 0.266 34 T C 2.129 176.870 174.700 0.070 0.000 1.048 34 T CA 3.294 65.426 62.100 0.054 0.000 1.139 34 T CB -0.705 68.189 68.868 0.045 0.000 0.874 34 T HN -0.570 7.612 8.240 0.047 0.086 0.455 35 R N 1.612 122.158 120.500 0.077 0.000 2.073 35 R HA -0.370 nan 4.340 nan 0.000 0.234 35 R C 2.175 178.540 176.300 0.107 0.000 1.134 35 R CA 3.833 59.990 56.100 0.095 0.000 0.952 35 R CB -0.193 30.165 30.300 0.096 0.000 0.850 35 R HN -0.144 8.169 8.270 0.071 0.000 0.433 36 K N -0.534 119.926 120.400 0.099 0.000 2.032 36 K HA -0.389 nan 4.320 nan 0.000 0.209 36 K C 2.503 179.163 176.600 0.100 0.000 1.048 36 K CA 3.451 59.800 56.287 0.102 0.000 0.927 36 K CB -0.271 32.285 32.500 0.093 0.000 0.712 36 K HN 0.172 8.475 8.250 0.089 0.000 0.441 37 S N -0.010 115.748 115.700 0.096 0.000 2.368 37 S HA -0.317 nan 4.470 nan 0.000 0.225 37 S C 2.295 176.929 174.600 0.056 0.000 1.030 37 S CA 3.214 61.468 58.200 0.090 0.000 0.999 37 S CB -0.289 62.959 63.200 0.080 0.000 0.844 37 S HN -0.271 8.091 8.310 0.087 0.000 0.459 38 L N 2.088 123.356 121.223 0.075 0.000 2.046 38 L HA -0.324 nan 4.340 nan 0.000 0.208 38 L C 2.223 179.196 176.870 0.172 0.000 1.077 38 L CA 3.007 57.902 54.840 0.091 0.000 0.747 38 L CB -0.345 41.795 42.059 0.135 0.000 0.896 38 L HN -0.096 8.183 8.230 0.083 0.000 0.432 39 I N -0.938 119.740 120.570 0.180 0.000 2.226 39 I HA -0.610 nan 4.170 nan 0.000 0.245 39 I C 1.675 177.850 176.117 0.096 0.000 1.100 39 I CA 4.133 65.550 61.300 0.195 0.000 1.374 39 I CB -0.506 37.595 38.000 0.169 0.000 1.057 39 I HN 0.260 8.559 8.210 0.148 0.000 0.413 40 A N -1.015 121.812 122.820 0.013 0.000 1.908 40 A HA -0.322 nan 4.320 nan 0.000 0.218 40 A C 2.075 179.585 177.584 -0.123 0.000 1.181 40 A CA 3.500 55.471 52.037 -0.109 0.000 0.627 40 A CB -1.082 17.806 19.000 -0.186 0.000 0.818 40 A HN 0.526 8.700 8.150 0.039 0.000 0.445 41 G N -1.963 106.781 108.800 -0.094 0.000 2.421 41 G HA2 -0.375 nan 3.960 nan 0.000 0.216 41 G HA3 -0.375 nan 3.960 nan 0.000 0.216 41 G C 1.383 176.197 174.900 -0.145 0.000 1.171 41 G CA 2.161 47.174 45.100 -0.144 0.000 0.775 41 G HN 0.002 8.182 8.290 -0.055 0.077 0.543 42 H N 2.656 121.713 119.070 -0.022 0.000 2.387 42 H HA -0.201 nan 4.556 nan 0.000 0.299 42 H C 2.619 177.937 175.328 -0.018 0.000 1.090 42 H CA 3.863 59.906 56.048 -0.008 0.000 1.332 42 H CB -0.051 29.720 29.762 0.014 0.000 1.386 42 H HN -0.240 8.017 8.280 -0.038 0.000 0.516 43 M N -1.225 118.421 119.600 0.077 0.000 2.117 43 M HA -0.256 nan 4.480 nan 0.000 0.262 43 M C 2.338 178.625 176.300 -0.022 0.000 1.065 43 M CA 2.037 57.344 55.300 0.011 0.000 1.114 43 M CB -1.414 31.155 32.600 -0.051 0.000 1.361 43 M HN 0.350 8.609 8.290 0.076 0.077 0.408 44 T N 2.967 117.487 114.554 -0.058 0.000 2.684 44 T HA -0.388 nan 4.350 nan 0.000 0.267 44 T C 2.215 176.894 174.700 -0.035 0.000 1.036 44 T CA 5.299 67.360 62.100 -0.065 0.000 1.148 44 T CB -0.767 68.046 68.868 -0.092 0.000 0.863 44 T HN 0.328 8.447 8.240 -0.078 0.074 0.436 45 E N 0.996 121.180 120.200 -0.027 0.000 2.058 45 E HA -0.324 nan 4.350 nan 0.000 0.194 45 E C 2.289 178.894 176.600 0.009 0.000 0.997 45 E CA 2.850 59.244 56.400 -0.009 0.000 0.801 45 E CB -0.744 28.955 29.700 -0.003 0.000 0.746 45 E HN -0.420 7.916 8.360 -0.039 0.000 0.450 46 I N 0.208 120.793 120.570 0.024 0.000 2.163 46 I HA -0.566 nan 4.170 nan 0.000 0.243 46 I C 2.225 178.351 176.117 0.015 0.000 1.085 46 I CA 3.838 65.154 61.300 0.027 0.000 1.347 46 I CB -0.175 37.849 38.000 0.041 0.000 1.044 46 I HN -0.181 8.050 8.210 0.035 0.000 0.408 47 M N -1.839 117.764 119.600 0.005 0.000 2.159 47 M HA -0.532 nan 4.480 nan 0.000 0.263 47 M C 2.379 178.678 176.300 -0.001 0.000 1.063 47 M CA 4.233 59.532 55.300 -0.001 0.000 1.110 47 M CB -0.349 32.243 32.600 -0.012 0.000 1.374 47 M HN -0.018 8.273 8.290 0.001 0.000 0.411 48 Q N -0.637 119.160 119.800 -0.005 0.000 2.119 48 Q HA -0.250 nan 4.340 nan 0.000 0.201 48 Q C 3.286 179.287 176.000 0.001 0.000 0.972 48 Q CA 2.952 58.753 55.803 -0.004 0.000 0.847 48 Q CB -0.050 28.683 28.738 -0.009 0.000 0.903 48 Q HN -0.115 8.077 8.270 -0.008 0.073 0.433 49 L N -0.190 121.036 121.223 0.005 0.000 2.191 49 L HA -0.292 nan 4.340 nan 0.000 0.212 49 L C 1.473 178.348 176.870 0.009 0.000 1.103 49 L CA 2.831 57.676 54.840 0.008 0.000 0.769 49 L CB -0.074 41.992 42.059 0.013 0.000 0.908 49 L HN 0.131 8.288 8.230 0.006 0.076 0.438 50 L N -4.845 116.384 121.223 0.009 0.000 2.591 50 L HA -0.041 nan 4.340 nan 0.000 0.228 50 L C -0.095 176.779 176.870 0.007 0.000 1.133 50 L CA 0.137 54.983 54.840 0.010 0.000 0.880 50 L CB 0.112 42.179 42.059 0.013 0.000 1.033 50 L HN -0.526 7.571 8.230 0.009 0.138 0.450 51 N N -3.651 115.052 118.700 0.004 0.000 2.818 51 N HA -0.322 nan 4.740 nan 0.000 0.250 51 N C -0.663 174.848 175.510 0.001 0.000 1.108 51 N CA 1.152 54.204 53.050 0.003 0.000 0.745 51 N CB -1.567 36.922 38.487 0.003 0.000 1.104 51 N HN -0.075 8.084 8.380 0.004 0.223 0.557 52 L N -0.366 120.858 121.223 0.000 0.000 2.331 52 L HA 0.056 nan 4.340 nan 0.000 0.278 52 L C 0.023 176.892 176.870 -0.003 0.000 1.106 52 L CA -0.204 54.635 54.840 -0.001 0.000 0.824 52 L CB 0.468 42.526 42.059 -0.002 0.000 1.142 52 L HN -0.488 7.742 8.230 0.001 0.000 0.443 53 D N 3.998 124.397 120.400 -0.002 0.000 2.455 53 D HA -0.030 nan 4.640 nan 0.000 0.234 53 D C 0.829 177.127 176.300 -0.004 0.000 1.224 53 D CA -0.671 53.327 54.000 -0.003 0.000 0.999 53 D CB -0.557 40.242 40.800 -0.002 0.000 1.072 53 D HN 0.320 8.689 8.370 -0.001 0.000 0.514 54 L N 4.667 125.887 121.223 -0.006 0.000 2.642 54 L HA -0.214 nan 4.340 nan 0.000 0.236 54 L C 0.441 177.309 176.870 -0.003 0.000 1.169 54 L CA 1.495 56.330 54.840 -0.008 0.000 0.851 54 L CB -0.751 41.300 42.059 -0.014 0.000 0.968 54 L HN -0.085 8.140 8.230 -0.007 0.000 0.453 55 A N -1.803 121.016 122.820 -0.002 0.000 2.119 55 A HA -0.079 nan 4.320 nan 0.000 0.216 55 A C 0.364 177.949 177.584 0.002 0.000 1.152 55 A CA 0.143 52.181 52.037 0.001 0.000 0.708 55 A CB 0.489 19.489 19.000 0.000 0.000 0.805 55 A HN -0.583 7.730 8.150 -0.002 -0.165 0.460 56 D N 0.020 120.421 120.400 0.000 0.000 2.458 56 D HA -0.134 nan 4.640 nan 0.000 0.243 56 D C 1.183 177.485 176.300 0.002 0.000 1.146 56 D CA 0.686 54.686 54.000 0.001 0.000 0.877 56 D CB 1.567 42.367 40.800 -0.001 0.000 1.176 56 D HN -0.636 7.697 8.370 -0.001 0.037 0.461 57 D N 6.366 126.768 120.400 0.002 0.000 2.149 57 D HA -0.405 nan 4.640 nan 0.000 0.194 57 D C 1.730 178.031 176.300 0.003 0.000 1.001 57 D CA 3.470 57.472 54.000 0.003 0.000 0.849 57 D CB -0.409 40.391 40.800 0.001 0.000 0.939 57 D HN 0.429 8.800 8.370 0.001 0.000 0.449 58 S N -0.434 115.266 115.700 0.000 0.000 2.383 58 S HA -0.178 nan 4.470 nan 0.000 0.227 58 S C 1.902 176.501 174.600 -0.001 0.000 1.026 58 S CA 2.747 60.947 58.200 -0.001 0.000 0.981 58 S CB 0.095 63.293 63.200 -0.003 0.000 0.818 58 S HN -0.574 7.855 8.310 -0.000 -0.119 0.472 59 L N 0.318 121.540 121.223 -0.001 0.000 2.307 59 L HA -0.099 nan 4.340 nan 0.000 0.211 59 L C 2.303 179.173 176.870 -0.001 0.000 1.099 59 L CA 1.290 56.128 54.840 -0.003 0.000 0.816 59 L CB -0.032 42.024 42.059 -0.005 0.000 0.952 59 L HN -0.624 7.750 8.230 -0.000 -0.144 0.455 60 M N 1.209 120.813 119.600 0.006 0.000 2.204 60 M HA -0.537 nan 4.480 nan 0.000 0.255 60 M C 1.225 177.549 176.300 0.040 0.000 1.073 60 M CA 4.031 59.342 55.300 0.018 0.000 1.084 60 M CB 0.015 32.628 32.600 0.021 0.000 1.289 60 M HN 0.166 8.459 8.290 0.005 0.000 0.419 61 E N -5.114 115.116 120.200 0.051 0.000 2.502 61 E HA -0.028 nan 4.350 nan 0.000 0.194 61 E C 1.627 178.265 176.600 0.063 0.000 1.062 61 E CA 0.863 57.322 56.400 0.099 0.000 0.867 61 E CB -0.087 29.654 29.700 0.068 0.000 0.888 61 E HN 0.189 8.568 8.360 0.032 0.000 0.510 62 T N 3.125 117.685 114.554 0.009 0.000 2.635 62 T HA -0.172 nan 4.350 nan 0.000 0.267 62 T C -0.645 174.020 174.700 -0.059 0.000 1.040 62 T CA 6.621 68.707 62.100 -0.023 0.000 1.156 62 T CB -2.374 66.477 68.868 -0.029 0.000 0.863 62 T HN -0.125 7.955 8.240 0.005 0.164 0.430 63 P HA -0.242 nan 4.420 nan 0.000 0.216 63 P C 1.886 179.069 177.300 -0.195 0.000 1.150 63 P CA 3.671 66.662 63.100 -0.182 0.000 0.843 63 P CB -0.232 31.313 31.700 -0.259 0.000 0.787 64 H N -2.176 116.867 119.070 -0.047 0.000 2.333 64 H HA -0.144 nan 4.556 nan 0.000 0.302 64 H C 2.580 177.874 175.328 -0.057 0.000 1.075 64 H CA 4.035 60.058 56.048 -0.041 0.000 1.348 64 H CB 0.009 29.754 29.762 -0.028 0.000 1.393 64 H HN -0.615 7.585 8.280 -0.100 0.020 0.509 65 R N -0.073 120.464 120.500 0.061 0.000 2.091 65 R HA -0.398 nan 4.340 nan 0.000 0.238 65 R C 2.568 178.827 176.300 -0.069 0.000 1.136 65 R CA 3.871 59.971 56.100 -0.002 0.000 0.959 65 R CB -0.226 30.068 30.300 -0.010 0.000 0.856 65 R HN 0.035 8.291 8.270 0.076 0.060 0.437 66 I N -0.990 119.498 120.570 -0.136 0.000 2.226 66 I HA -0.466 nan 4.170 nan 0.000 0.245 66 I C 1.457 177.330 176.117 -0.406 0.000 1.100 66 I CA 3.697 64.811 61.300 -0.310 0.000 1.374 66 I CB -0.339 37.441 38.000 -0.367 0.000 1.057 66 I HN 0.383 8.528 8.210 -0.109 0.000 0.413 67 A N -0.584 122.101 122.820 -0.226 0.000 1.908 67 A HA -0.388 nan 4.320 nan 0.000 0.218 67 A C 1.560 179.152 177.584 0.014 0.000 1.181 67 A CA 3.449 55.430 52.037 -0.093 0.000 0.627 67 A CB -1.023 17.974 19.000 -0.005 0.000 0.818 67 A HN -0.322 7.728 8.150 -0.166 0.000 0.445 68 K N -1.262 119.145 120.400 0.012 0.000 2.057 68 K HA -0.307 nan 4.320 nan 0.000 0.206 68 K C 2.024 178.644 176.600 0.033 0.000 1.050 68 K CA 2.949 59.257 56.287 0.034 0.000 0.935 68 K CB -0.019 32.494 32.500 0.022 0.000 0.715 68 K HN -0.205 8.046 8.250 0.001 0.000 0.439 69 M N 0.184 119.784 119.600 -0.001 0.000 2.080 69 M HA -0.436 nan 4.480 nan 0.000 0.260 69 M C 2.428 178.774 176.300 0.078 0.000 1.068 69 M CA 3.750 59.050 55.300 0.001 0.000 1.109 69 M CB 0.005 32.586 32.600 -0.032 0.000 1.342 69 M HN -0.147 8.119 8.290 -0.039 0.000 0.405 70 Y N -1.939 118.326 120.300 -0.058 0.000 2.070 70 Y HA -0.386 nan 4.550 nan 0.000 0.279 70 Y C 2.644 178.619 175.900 0.126 0.000 1.134 70 Y CA 1.691 59.813 58.100 0.036 0.000 1.113 70 Y CB -1.212 37.411 38.460 0.272 0.000 0.981 70 Y HN -0.170 8.211 8.280 0.169 0.000 0.487 71 V N -1.316 118.779 119.914 0.302 0.000 2.261 71 V HA -0.395 nan 4.120 nan 0.000 0.246 71 V C 1.902 178.059 176.094 0.104 0.000 1.047 71 V CA 3.515 65.928 62.300 0.189 0.000 1.015 71 V CB -0.688 31.225 31.823 0.150 0.000 0.642 71 V HN -0.377 7.994 8.190 0.302 0.000 0.446 72 D N -4.161 116.281 120.400 0.070 0.000 2.271 72 D HA 0.066 nan 4.640 nan 0.000 0.206 72 D C 0.997 177.293 176.300 -0.006 0.000 0.967 72 D CA 2.237 56.255 54.000 0.029 0.000 0.867 72 D CB 0.627 41.439 40.800 0.021 0.000 0.960 72 D HN 0.123 8.436 8.370 0.078 0.104 0.509 73 E N -0.927 119.256 120.200 -0.029 0.000 2.720 73 E HA 0.153 nan 4.350 nan 0.000 0.260 73 E C 2.455 178.962 176.600 -0.155 0.000 0.967 73 E CA 0.758 57.110 56.400 -0.080 0.000 1.055 73 E CB 1.314 30.966 29.700 -0.079 0.000 2.411 73 E HN -0.433 7.817 8.360 -0.008 0.105 0.570 74 I N -2.467 117.942 120.570 -0.268 0.000 2.502 74 I HA -0.354 nan 4.170 nan 0.000 0.258 74 I C 0.291 176.094 176.117 -0.522 0.000 1.172 74 I CA 3.031 64.051 61.300 -0.465 0.000 1.430 74 I CB 0.119 37.715 38.000 -0.673 0.000 1.086 74 I HN -0.386 7.683 8.210 -0.234 0.000 0.440 75 F N -4.046 115.816 119.950 -0.148 0.000 2.698 75 F HA 0.379 nan 4.527 nan 0.000 0.304 75 F C 0.906 176.596 175.800 -0.182 0.000 1.108 75 F CA -2.841 55.040 58.000 -0.199 0.000 1.263 75 F CB -0.204 38.674 39.000 -0.204 0.000 1.013 75 F HN -0.704 7.429 8.300 -0.223 0.034 0.532 76 S N 2.850 118.526 115.700 -0.041 0.000 2.442 76 S HA -0.266 nan 4.470 nan 0.000 0.236 76 S C 2.526 176.998 174.600 -0.214 0.000 1.007 76 S CA 3.433 61.590 58.200 -0.073 0.000 0.965 76 S CB -0.457 62.710 63.200 -0.054 0.000 0.773 76 S HN 0.381 8.483 8.310 -0.083 0.158 0.504 77 G N 2.038 110.585 108.800 -0.422 0.000 2.498 77 G HA2 -0.208 nan 3.960 nan 0.000 0.219 77 G HA3 -0.208 nan 3.960 nan 0.000 0.219 77 G C 0.174 174.529 174.900 -0.908 0.000 1.119 77 G CA 1.565 46.027 45.100 -1.063 0.000 0.766 77 G HN 0.069 8.136 8.290 -0.318 0.032 0.552 78 L N -2.100 118.883 121.223 -0.399 0.000 2.362 78 L HA -0.235 nan 4.340 nan 0.000 0.219 78 L C -0.088 176.691 176.870 -0.152 0.000 1.134 78 L CA 1.076 55.775 54.840 -0.235 0.000 0.807 78 L CB -0.011 41.982 42.059 -0.110 0.000 0.927 78 L HN -0.665 7.255 8.230 -0.264 0.152 0.447 79 D N -1.606 118.722 120.400 -0.121 0.000 2.373 79 D HA 0.139 nan 4.640 nan 0.000 0.227 79 D C -0.104 176.258 176.300 0.104 0.000 1.091 79 D CA -1.803 52.210 54.000 0.022 0.000 0.840 79 D CB 0.496 41.322 40.800 0.044 0.000 1.060 79 D HN -0.570 7.545 8.370 -0.165 0.157 0.502 80 Y N 5.223 125.618 120.300 0.158 0.000 2.716 80 Y HA -0.332 nan 4.550 nan 0.000 0.302 80 Y C 0.956 176.921 175.900 0.107 0.000 1.160 80 Y CA 2.072 60.279 58.100 0.180 0.000 1.362 80 Y CB -0.708 37.737 38.460 -0.025 0.000 0.988 80 Y HN 0.541 9.027 8.280 0.344 0.000 0.546 81 A N -0.298 122.638 122.820 0.193 0.000 2.119 81 A HA -0.156 nan 4.320 nan 0.000 0.217 81 A C 0.820 178.475 177.584 0.119 0.000 1.153 81 A CA 2.087 54.200 52.037 0.125 0.000 0.692 81 A CB -0.778 18.275 19.000 0.089 0.000 0.799 81 A HN -0.262 8.194 8.150 0.176 -0.201 0.458 82 N N -2.524 116.275 118.700 0.165 0.000 2.280 82 N HA 0.036 nan 4.740 nan 0.000 0.192 82 N C -0.784 174.774 175.510 0.079 0.000 1.109 82 N CA -0.307 52.832 53.050 0.148 0.000 0.855 82 N CB 1.074 39.668 38.487 0.178 0.000 0.974 82 N HN -0.321 8.039 8.380 0.220 0.152 0.482 83 F N 3.334 123.137 119.950 -0.245 0.000 2.578 83 F HA -0.101 nan 4.527 nan 0.000 0.376 83 F C -1.723 173.876 175.800 -0.335 0.000 1.085 83 F CA -1.478 56.109 58.000 -0.689 0.000 1.260 83 F CB 1.090 39.744 39.000 -0.576 0.000 1.095 83 F HN -0.757 7.453 8.300 0.155 0.183 0.573 84 P HA 0.018 nan 4.420 nan 0.000 0.270 84 P C -1.966 175.228 177.300 -0.177 0.000 1.223 84 P CA -0.580 62.293 63.100 -0.377 0.000 0.785 84 P CB 0.776 32.208 31.700 -0.447 0.000 0.923 85 K N -0.307 120.044 120.400 -0.082 0.000 2.312 85 K HA 0.050 nan 4.320 nan 0.000 0.287 85 K C -0.558 176.028 176.600 -0.023 0.000 1.062 85 K CA -0.341 55.939 56.287 -0.011 0.000 0.934 85 K CB 0.568 33.063 32.500 -0.009 0.000 1.027 85 K HN 0.152 8.348 8.250 -0.090 0.000 0.478 86 I N 3.823 124.406 120.570 0.021 0.000 2.342 86 I HA 0.065 nan 4.170 nan 0.000 0.291 86 I C -0.765 175.359 176.117 0.011 0.000 1.010 86 I CA -0.812 60.496 61.300 0.013 0.000 1.308 86 I CB 1.062 39.098 38.000 0.060 0.000 1.400 86 I HN 0.319 8.567 8.210 0.063 0.000 0.488 87 T N 5.765 120.318 114.554 -0.001 0.000 2.792 87 T HA 0.374 nan 4.350 nan 0.000 0.280 87 T C -1.518 173.187 174.700 0.008 0.000 0.990 87 T CA -1.262 60.840 62.100 0.005 0.000 0.960 87 T CB 1.059 69.928 68.868 0.002 0.000 0.939 87 T HN 0.207 8.440 8.240 -0.011 0.000 0.439 88 L N 4.211 125.443 121.223 0.014 0.000 2.385 88 L HA 0.919 nan 4.340 nan 0.000 0.273 88 L C -0.622 176.263 176.870 0.026 0.000 0.990 88 L CA -1.043 53.809 54.840 0.020 0.000 0.821 88 L CB 2.354 44.424 42.059 0.019 0.000 1.279 88 L HN 0.210 8.448 8.230 0.014 0.000 0.412 89 I N -1.208 119.383 120.570 0.035 0.000 2.648 89 I HA 0.463 nan 4.170 nan 0.000 0.304 89 I C -1.127 175.012 176.117 0.038 0.000 1.009 89 I CA -2.024 59.296 61.300 0.033 0.000 1.114 89 I CB 3.425 41.444 38.000 0.032 0.000 1.293 89 I HN 0.822 9.059 8.210 0.043 0.000 0.449 90 E N 3.151 123.369 120.200 0.031 0.000 2.376 90 E HA -0.205 nan 4.350 nan 0.000 0.266 90 E C -0.182 176.438 176.600 0.035 0.000 1.009 90 E CA 0.298 56.717 56.400 0.031 0.000 0.902 90 E CB 0.696 30.409 29.700 0.023 0.000 0.972 90 E HN 0.378 8.753 8.360 0.026 0.000 0.439 91 N N 8.183 126.906 118.700 0.039 0.000 3.193 91 N HA -0.066 nan 4.740 nan 0.000 0.312 91 N C 0.535 176.060 175.510 0.026 0.000 1.261 91 N CA -0.972 52.101 53.050 0.039 0.000 1.208 91 N CB -1.228 37.286 38.487 0.046 0.000 1.471 91 N HN 0.323 8.727 8.380 0.041 0.000 0.548 92 K N 2.676 123.089 120.400 0.022 0.000 2.217 92 K HA -0.206 nan 4.320 nan 0.000 0.202 92 K C 0.817 177.424 176.600 0.013 0.000 1.051 92 K CA 2.731 59.028 56.287 0.016 0.000 0.952 92 K CB -0.130 32.378 32.500 0.015 0.000 0.736 92 K HN 0.245 8.444 8.250 0.024 0.065 0.453 93 M N -3.592 116.016 119.600 0.014 0.000 2.549 93 M HA -0.134 nan 4.480 nan 0.000 0.260 93 M C -0.560 175.744 176.300 0.006 0.000 1.076 93 M CA 0.294 55.599 55.300 0.010 0.000 1.090 93 M CB -0.168 32.438 32.600 0.010 0.000 1.418 93 M HN -0.525 7.746 8.290 0.018 0.030 0.486 94 K N -3.810 116.595 120.400 0.008 0.000 3.244 94 K HA -0.383 nan 4.320 nan 0.000 0.270 94 K C -0.637 175.961 176.600 -0.003 0.000 1.016 94 K CA -0.054 56.235 56.287 0.004 0.000 0.754 94 K CB -2.589 29.912 32.500 0.003 0.000 1.326 94 K HN -0.518 7.631 8.250 0.012 0.108 0.465 95 V N -0.565 119.346 119.914 -0.005 0.000 2.508 95 V HA -0.089 nan 4.120 nan 0.000 0.281 95 V C -0.097 175.981 176.094 -0.027 0.000 1.041 95 V CA 1.177 63.465 62.300 -0.021 0.000 1.016 95 V CB 0.135 31.938 31.823 -0.034 0.000 0.984 95 V HN -0.315 8.193 8.190 0.002 -0.317 0.478 96 D N 3.539 123.920 120.400 -0.031 0.000 2.500 96 D HA 0.009 nan 4.640 nan 0.000 0.217 96 D C -0.352 175.919 176.300 -0.048 0.000 1.159 96 D CA 0.081 54.060 54.000 -0.034 0.000 0.828 96 D CB 0.794 41.578 40.800 -0.026 0.000 1.039 96 D HN 0.304 8.657 8.370 -0.028 0.000 0.512 97 E N 0.216 120.386 120.200 -0.050 0.000 2.227 97 E HA 0.110 nan 4.350 nan 0.000 0.268 97 E C -0.883 175.679 176.600 -0.064 0.000 0.990 97 E CA -1.254 55.118 56.400 -0.047 0.000 0.856 97 E CB 1.330 31.013 29.700 -0.028 0.000 1.159 97 E HN -0.362 7.969 8.360 -0.048 0.000 0.401 98 M N -1.896 117.689 119.600 -0.025 0.000 2.243 98 M HA 0.217 nan 4.480 nan 0.000 0.341 98 M C -0.458 175.811 176.300 -0.053 0.000 1.130 98 M CA 0.439 55.737 55.300 -0.005 0.000 1.162 98 M CB 0.857 33.588 32.600 0.219 0.000 1.497 98 M HN -0.040 8.247 8.290 -0.006 0.000 0.456 99 V N 3.978 123.780 119.914 -0.186 0.000 2.398 99 V HA 0.308 nan 4.120 nan 0.000 0.286 99 V C -1.011 175.081 176.094 -0.004 0.000 1.026 99 V CA -0.558 61.657 62.300 -0.142 0.000 0.868 99 V CB 0.874 32.522 31.823 -0.291 0.000 0.982 99 V HN 0.648 8.631 8.190 -0.345 0.000 0.443 100 T N 8.083 122.677 114.554 0.067 0.000 2.807 100 T HA 0.522 nan 4.350 nan 0.000 0.279 100 T C -0.995 173.758 174.700 0.089 0.000 0.993 100 T CA -0.780 61.391 62.100 0.119 0.000 0.970 100 T CB 1.185 70.136 68.868 0.138 0.000 0.950 100 T HN 0.204 8.473 8.240 0.048 0.000 0.441 101 V N 8.203 128.177 119.914 0.099 0.000 2.334 101 V HA 0.411 nan 4.120 nan 0.000 0.281 101 V C -1.603 174.511 176.094 0.032 0.000 1.016 101 V CA -1.075 61.260 62.300 0.059 0.000 0.832 101 V CB 1.231 33.097 31.823 0.071 0.000 0.999 101 V HN 1.146 9.413 8.190 0.129 0.000 0.439 102 R N 4.508 124.993 120.500 -0.026 0.000 2.828 102 R HA 0.500 nan 4.340 nan 0.000 0.264 102 R C -0.464 175.778 176.300 -0.097 0.000 1.022 102 R CA -1.360 54.691 56.100 -0.082 0.000 1.021 102 R CB 1.807 31.985 30.300 -0.204 0.000 1.163 102 R HN 0.304 8.552 8.270 -0.037 0.000 0.494 103 D N -2.526 117.814 120.400 -0.100 0.000 2.689 103 D HA -0.347 nan 4.640 nan 0.000 0.237 103 D C -0.230 176.048 176.300 -0.036 0.000 1.148 103 D CA 1.578 55.535 54.000 -0.072 0.000 0.656 103 D CB -1.432 39.306 40.800 -0.103 0.000 1.050 103 D HN 0.227 8.538 8.370 -0.098 0.000 0.426 104 I N -0.168 120.392 120.570 -0.017 0.000 2.471 104 I HA -0.070 nan 4.170 nan 0.000 0.286 104 I C 0.291 176.405 176.117 -0.004 0.000 1.079 104 I CA 0.432 61.728 61.300 -0.006 0.000 1.398 104 I CB 0.596 38.601 38.000 0.007 0.000 1.403 104 I HN -0.027 8.175 8.210 -0.012 0.000 0.530 105 T N 9.141 123.691 114.554 -0.007 0.000 2.853 105 T HA 0.089 nan 4.350 nan 0.000 0.298 105 T C -0.945 173.752 174.700 -0.006 0.000 0.978 105 T CA 0.874 62.971 62.100 -0.006 0.000 1.152 105 T CB -0.332 68.530 68.868 -0.010 0.000 0.914 105 T HN 0.335 8.569 8.240 -0.009 0.000 0.539 106 L N 7.798 129.017 121.223 -0.006 0.000 2.409 106 L HA 0.519 nan 4.340 nan 0.000 0.272 106 L C -2.365 174.492 176.870 -0.022 0.000 0.980 106 L CA -0.326 54.508 54.840 -0.010 0.000 0.826 106 L CB 3.818 45.876 42.059 -0.001 0.000 1.268 106 L HN 0.285 8.513 8.230 -0.004 0.000 0.407 107 T N 1.585 116.118 114.554 -0.035 0.000 2.840 107 T HA 0.557 nan 4.350 nan 0.000 0.287 107 T C -1.505 173.155 174.700 -0.068 0.000 0.991 107 T CA -1.609 60.462 62.100 -0.049 0.000 0.964 107 T CB 0.872 69.707 68.868 -0.054 0.000 0.954 107 T HN 0.138 8.356 8.240 -0.037 0.000 0.438 108 S N 2.922 118.577 115.700 -0.074 0.000 2.851 108 S HA 0.647 nan 4.470 nan 0.000 0.317 108 S C -1.891 172.656 174.600 -0.088 0.000 1.144 108 S CA -2.094 56.057 58.200 -0.082 0.000 0.862 108 S CB 1.895 65.059 63.200 -0.061 0.000 1.259 108 S HN 0.744 8.904 8.310 -0.071 0.107 0.564 109 T N 2.753 117.261 114.554 -0.077 0.000 2.840 109 T HA 0.575 nan 4.350 nan 0.000 0.287 109 T C -0.906 173.775 174.700 -0.032 0.000 0.991 109 T CA -0.161 61.898 62.100 -0.068 0.000 0.964 109 T CB 1.753 70.549 68.868 -0.121 0.000 0.954 109 T HN -0.054 8.148 8.240 -0.064 0.000 0.438 110 c N 6.362 124.988 118.600 0.042 0.000 2.610 110 c HA 0.347 nan 4.570 nan 0.000 0.382 110 c C 1.584 175.752 174.090 0.128 0.000 1.287 110 c CA -2.202 54.181 56.329 0.089 0.000 1.640 110 c CB -1.691 40.944 42.510 0.208 0.000 2.335 110 c HN 0.950 9.219 8.230 0.064 0.000 0.577 111 E N 6.116 126.354 120.200 0.062 0.000 2.333 111 E HA -0.478 nan 4.350 nan 0.000 0.200 111 E C 0.299 177.115 176.600 0.362 0.000 1.010 111 E CA 2.492 59.029 56.400 0.228 0.000 0.841 111 E CB -0.421 29.358 29.700 0.130 0.000 0.757 111 E HN 0.499 8.849 8.360 -0.018 0.000 0.508 112 H N -2.915 116.231 119.070 0.127 0.000 2.535 112 H HA -0.021 nan 4.556 nan 0.000 0.273 112 H C 0.512 175.650 175.328 -0.316 0.000 0.983 112 H CA 1.097 57.086 56.048 -0.097 0.000 1.238 112 H CB 0.651 30.330 29.762 -0.138 0.000 1.412 112 H HN -0.058 8.198 8.280 0.079 0.071 0.562 113 H N -5.111 114.155 119.070 0.326 0.000 3.650 113 H HA 0.025 nan 4.556 nan 0.000 0.260 113 H C -0.740 174.807 175.328 0.366 0.000 1.194 113 H CA -0.536 55.664 56.048 0.253 0.000 1.135 113 H CB 1.860 31.743 29.762 0.201 0.000 1.612 113 H HN -0.506 7.981 8.280 0.399 0.032 0.703 114 F N -2.433 117.630 119.950 0.187 0.000 3.027 114 F HA -0.449 nan 4.527 nan 0.000 0.276 114 F C -1.053 174.849 175.800 0.170 0.000 0.967 114 F CA 1.139 59.240 58.000 0.168 0.000 0.929 114 F CB -2.415 36.678 39.000 0.155 0.000 0.873 114 F HN -0.178 8.534 8.300 0.686 0.000 0.787 115 V N -0.673 119.406 119.914 0.276 0.000 2.919 115 V HA 0.266 nan 4.120 nan 0.000 0.316 115 V C -0.558 175.610 176.094 0.122 0.000 1.077 115 V CA -1.587 60.828 62.300 0.192 0.000 0.977 115 V CB 3.807 35.763 31.823 0.221 0.000 1.039 115 V HN -0.603 7.765 8.190 0.296 0.000 0.441 116 T N 6.072 120.672 114.554 0.077 0.000 2.934 116 T HA 0.051 nan 4.350 nan 0.000 0.306 116 T C -0.693 174.093 174.700 0.143 0.000 1.042 116 T CA 1.938 64.067 62.100 0.048 0.000 1.145 116 T CB -0.169 68.651 68.868 -0.079 0.000 0.982 116 T HN 0.164 8.431 8.240 0.046 0.000 0.544 117 I N 6.276 126.855 120.570 0.015 0.000 2.410 117 I HA 0.414 nan 4.170 nan 0.000 0.286 117 I C -2.465 173.624 176.117 -0.047 0.000 1.009 117 I CA -0.687 60.540 61.300 -0.123 0.000 1.111 117 I CB 2.673 40.503 38.000 -0.283 0.000 1.262 117 I HN 0.619 8.814 8.210 -0.024 0.000 0.443 118 D N 8.008 128.418 120.400 0.016 0.000 2.492 118 D HA 0.766 nan 4.640 nan 0.000 0.248 118 D C -1.709 174.592 176.300 0.002 0.000 1.101 118 D CA -1.591 52.434 54.000 0.041 0.000 0.840 118 D CB 3.187 44.078 40.800 0.153 0.000 1.209 118 D HN 0.390 8.766 8.370 0.010 0.000 0.524 119 G N 3.562 112.358 108.800 -0.007 0.000 2.650 119 G HA2 0.675 nan 3.960 nan 0.000 0.310 119 G HA3 0.675 nan 3.960 nan 0.000 0.310 119 G C -2.935 171.968 174.900 0.005 0.000 1.270 119 G CA 0.286 45.385 45.100 -0.002 0.000 0.810 119 G HN 0.693 8.977 8.290 -0.009 0.000 0.493 120 K N -1.874 118.533 120.400 0.010 0.000 2.464 120 K HA 0.777 nan 4.320 nan 0.000 0.253 120 K C -2.299 174.310 176.600 0.015 0.000 0.933 120 K CA -1.267 55.025 56.287 0.009 0.000 0.801 120 K CB 4.961 37.465 32.500 0.006 0.000 1.271 120 K HN 0.697 8.956 8.250 0.014 0.000 0.430 121 A N 2.312 125.142 122.820 0.017 0.000 2.340 121 A HA 0.882 nan 4.320 nan 0.000 0.331 121 A C -1.774 175.830 177.584 0.033 0.000 1.140 121 A CA -1.933 50.123 52.037 0.032 0.000 0.801 121 A CB 2.893 21.915 19.000 0.036 0.000 1.234 121 A HN 0.611 8.768 8.150 0.011 0.000 0.469 122 T N 4.225 118.818 114.554 0.064 0.000 2.815 122 T HA 0.632 nan 4.350 nan 0.000 0.289 122 T C -1.706 173.103 174.700 0.182 0.000 1.000 122 T CA -0.182 61.971 62.100 0.088 0.000 0.958 122 T CB 1.099 69.993 68.868 0.043 0.000 0.944 122 T HN 0.564 8.853 8.240 0.082 0.000 0.442 123 V N 6.806 126.807 119.914 0.144 0.000 2.555 123 V HA 0.985 nan 4.120 nan 0.000 0.302 123 V C -2.314 173.854 176.094 0.123 0.000 1.038 123 V CA -1.818 60.540 62.300 0.096 0.000 0.887 123 V CB 3.199 35.050 31.823 0.047 0.000 0.991 123 V HN 0.912 9.169 8.190 0.112 0.000 0.434 124 A N 4.922 127.726 122.820 -0.027 0.000 2.572 124 A HA 1.123 nan 4.320 nan 0.000 0.295 124 A C -3.033 174.513 177.584 -0.062 0.000 1.072 124 A CA -1.181 50.858 52.037 0.003 0.000 0.691 124 A CB 3.677 22.695 19.000 0.030 0.000 1.291 124 A HN 0.690 8.702 8.150 -0.230 0.000 0.404 125 Y N -3.853 116.436 120.300 -0.018 0.000 2.624 125 Y HA 0.765 nan 4.550 nan 0.000 0.334 125 Y C -3.082 172.942 175.900 0.207 0.000 1.155 125 Y CA -1.840 56.313 58.100 0.089 0.000 1.046 125 Y CB 2.635 41.106 38.460 0.019 0.000 1.316 125 Y HN 0.532 8.850 8.280 0.064 0.000 0.457 126 I N 1.420 122.091 120.570 0.169 0.000 2.328 126 I HA 0.371 nan 4.170 nan 0.000 0.287 126 I C -1.993 174.140 176.117 0.027 0.000 1.012 126 I CA -3.330 57.959 61.300 -0.018 0.000 1.195 126 I CB 0.723 38.728 38.000 0.009 0.000 1.350 126 I HN -0.066 8.379 8.210 0.392 0.000 0.464 127 P HA -0.105 nan 4.420 nan 0.000 0.265 127 P C -1.984 175.370 177.300 0.090 0.000 1.193 127 P CA 0.200 63.359 63.100 0.098 0.000 0.765 127 P CB 0.411 32.118 31.700 0.013 0.000 0.823 128 K N 3.602 124.075 120.400 0.122 0.000 4.224 128 K HA 0.093 nan 4.320 nan 0.000 0.207 128 K C -0.116 176.521 176.600 0.062 0.000 1.175 128 K CA -0.169 56.162 56.287 0.073 0.000 1.769 128 K CB 1.146 33.688 32.500 0.071 0.000 2.478 128 K HN 0.226 8.580 8.250 0.174 0.000 0.507 129 D N -2.830 117.605 120.400 0.058 0.000 2.249 129 D HA 0.148 nan 4.640 nan 0.000 0.205 129 D C -0.200 176.132 176.300 0.054 0.000 0.962 129 D CA 2.111 56.138 54.000 0.045 0.000 0.860 129 D CB 1.351 42.172 40.800 0.034 0.000 0.955 129 D HN 0.153 8.558 8.370 0.059 0.000 0.505 130 S N -3.710 112.034 115.700 0.073 0.000 2.599 130 S HA 0.632 nan 4.470 nan 0.000 0.287 130 S C -1.487 173.192 174.600 0.132 0.000 1.105 130 S CA -1.141 57.106 58.200 0.078 0.000 0.899 130 S CB 3.188 66.420 63.200 0.053 0.000 1.100 130 S HN -0.463 7.898 8.310 0.084 0.000 0.482 131 V N 0.324 120.314 119.914 0.126 0.000 2.513 131 V HA 0.546 nan 4.120 nan 0.000 0.299 131 V C -1.433 174.736 176.094 0.126 0.000 1.035 131 V CA -1.149 61.266 62.300 0.192 0.000 0.889 131 V CB 1.988 33.895 31.823 0.141 0.000 0.988 131 V HN 0.639 8.882 8.190 0.089 0.000 0.440 132 I N 5.663 126.306 120.570 0.122 0.000 2.566 132 I HA 0.514 nan 4.170 nan 0.000 0.303 132 I C -0.417 175.730 176.117 0.050 0.000 0.983 132 I CA -1.951 59.360 61.300 0.019 0.000 1.235 132 I CB 3.255 41.184 38.000 -0.118 0.000 1.386 132 I HN -0.130 8.232 8.210 0.255 0.000 0.494 133 G N 5.032 113.845 108.800 0.021 0.000 2.343 133 G HA2 0.020 nan 3.960 nan 0.000 0.254 133 G HA3 0.020 nan 3.960 nan 0.000 0.254 133 G C 0.327 175.241 174.900 0.023 0.000 1.277 133 G CA -0.348 44.766 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 3.719 124.967 121.223 0.042 0.000 2.034 134 L HA -0.614 nan 4.340 nan 0.000 0.217 134 L C 1.817 178.697 176.870 0.015 0.000 1.077 134 L CA 3.318 58.183 54.840 0.043 0.000 0.769 134 L CB -0.313 41.773 42.059 0.044 0.000 0.890 134 L HN 0.341 8.600 8.230 0.048 0.000 0.435 135 S N -2.680 113.022 115.700 0.003 0.000 2.383 135 S HA -0.374 nan 4.470 nan 0.000 0.229 135 S C 1.998 176.581 174.600 -0.028 0.000 1.030 135 S CA 2.691 60.884 58.200 -0.012 0.000 1.002 135 S CB -0.702 62.489 63.200 -0.015 0.000 0.829 135 S HN -0.001 8.313 8.310 0.006 0.000 0.467 136 K N 1.225 121.604 120.400 -0.035 0.000 2.103 136 K HA -0.267 nan 4.320 nan 0.000 0.207 136 K C 2.193 178.754 176.600 -0.065 0.000 1.048 136 K CA 2.121 58.370 56.287 -0.063 0.000 0.930 136 K CB -0.879 31.585 32.500 -0.060 0.000 0.716 136 K HN -0.427 7.705 8.250 -0.023 0.104 0.444 137 I N -0.195 120.351 120.570 -0.040 0.000 2.179 137 I HA -0.551 nan 4.170 nan 0.000 0.242 137 I C 1.559 177.669 176.117 -0.012 0.000 1.088 137 I CA 3.759 65.043 61.300 -0.028 0.000 1.357 137 I CB -0.543 37.454 38.000 -0.006 0.000 1.051 137 I HN -0.415 7.669 8.210 -0.027 0.110 0.409 138 N N -0.495 118.199 118.700 -0.011 0.000 2.120 138 N HA -0.350 nan 4.740 nan 0.000 0.188 138 N C 2.429 177.928 175.510 -0.019 0.000 1.024 138 N CA 3.708 56.753 53.050 -0.008 0.000 0.852 138 N CB -0.214 38.267 38.487 -0.011 0.000 1.003 138 N HN -0.715 7.659 8.380 -0.011 0.000 0.424 139 R N -0.085 120.386 120.500 -0.048 0.000 2.081 139 R HA -0.281 nan 4.340 nan 0.000 0.235 139 R C 2.436 178.678 176.300 -0.096 0.000 1.131 139 R CA 3.436 59.486 56.100 -0.082 0.000 0.960 139 R CB -0.183 30.041 30.300 -0.126 0.000 0.856 139 R HN -0.030 8.139 8.270 -0.051 0.070 0.436 140 I N -0.171 120.340 120.570 -0.099 0.000 2.226 140 I HA -0.459 nan 4.170 nan 0.000 0.245 140 I C 1.818 178.048 176.117 0.188 0.000 1.100 140 I CA 4.290 65.568 61.300 -0.036 0.000 1.374 140 I CB -0.268 37.748 38.000 0.027 0.000 1.057 140 I HN 0.136 8.289 8.210 -0.096 0.000 0.413 141 V N -0.079 119.912 119.914 0.128 0.000 2.295 141 V HA -0.566 nan 4.120 nan 0.000 0.246 141 V C 1.984 178.150 176.094 0.120 0.000 1.049 141 V CA 4.481 66.868 62.300 0.145 0.000 1.024 141 V CB -0.990 30.876 31.823 0.071 0.000 0.648 141 V HN -0.206 8.022 8.190 0.064 0.000 0.447 142 Q N -0.146 119.685 119.800 0.052 0.000 2.061 142 Q HA -0.400 nan 4.340 nan 0.000 0.204 142 Q C 1.957 177.951 176.000 -0.009 0.000 0.984 142 Q CA 3.266 59.074 55.803 0.009 0.000 0.846 142 Q CB -0.007 28.721 28.738 -0.017 0.000 0.902 142 Q HN -0.214 8.075 8.270 0.032 0.000 0.421 143 F N 1.444 121.281 119.950 -0.188 0.000 2.025 143 F HA -0.450 nan 4.527 nan 0.000 0.297 143 F C 2.148 177.752 175.800 -0.328 0.000 1.132 143 F CA 3.739 61.531 58.000 -0.345 0.000 1.191 143 F CB 0.047 38.687 39.000 -0.600 0.000 0.963 143 F HN -0.041 8.307 8.300 0.079 0.000 0.481 144 F N -3.560 116.379 119.950 -0.017 0.000 2.451 144 F HA -0.335 nan 4.527 nan 0.000 0.299 144 F C 0.700 176.425 175.800 -0.126 0.000 1.101 144 F CA 2.625 60.560 58.000 -0.108 0.000 1.436 144 F CB -0.679 38.366 39.000 0.076 0.000 1.074 144 F HN -0.469 7.940 8.300 0.182 0.000 0.553 145 A N -2.897 119.948 122.820 0.042 0.000 1.968 145 A HA -0.121 nan 4.320 nan 0.000 0.217 145 A C 1.342 178.879 177.584 -0.078 0.000 1.169 145 A CA 1.537 53.571 52.037 -0.005 0.000 0.638 145 A CB 0.108 19.104 19.000 -0.007 0.000 0.812 145 A HN -0.491 7.554 8.150 0.055 0.139 0.446 146 Q N -1.572 118.136 119.800 -0.154 0.000 3.141 146 Q HA -0.082 nan 4.340 nan 0.000 0.304 146 Q C -1.325 174.587 176.000 -0.147 0.000 1.305 146 Q CA -0.626 55.068 55.803 -0.181 0.000 0.929 146 Q CB -2.217 26.387 28.738 -0.224 0.000 1.701 146 Q HN -0.310 7.759 8.270 -0.180 0.093 0.483 147 R N -1.020 119.453 120.500 -0.045 0.000 2.692 147 R HA 0.285 nan 4.340 nan 0.000 0.269 147 R C -3.181 173.126 176.300 0.011 0.000 1.030 147 R CA -2.666 53.435 56.100 0.002 0.000 0.882 147 R CB 2.406 32.651 30.300 -0.091 0.000 1.250 147 R HN -0.196 7.984 8.270 -0.045 0.063 0.465 148 P HA -0.065 nan 4.420 nan 0.000 0.276 148 P C -1.600 175.652 177.300 -0.080 0.000 1.264 148 P CA 0.062 63.034 63.100 -0.213 0.000 0.769 148 P CB 0.331 31.808 31.700 -0.372 0.000 0.840 149 Q N 4.106 123.878 119.800 -0.046 0.000 2.572 149 Q HA 0.433 nan 4.340 nan 0.000 0.284 149 Q C -1.657 174.325 176.000 -0.030 0.000 1.091 149 Q CA -2.051 53.740 55.803 -0.019 0.000 0.840 149 Q CB 4.844 33.580 28.738 -0.002 0.000 1.433 149 Q HN 0.858 9.096 8.270 -0.052 0.000 0.471 150 V N 0.986 120.891 119.914 -0.015 0.000 2.567 150 V HA 0.201 nan 4.120 nan 0.000 0.298 150 V C 0.205 176.316 176.094 0.029 0.000 1.047 150 V CA -0.846 61.437 62.300 -0.029 0.000 0.880 150 V CB 2.485 34.279 31.823 -0.048 0.000 1.009 150 V HN 0.227 8.418 8.190 0.003 0.000 0.429 151 Q N 7.701 127.554 119.800 0.089 0.000 2.197 151 Q HA -0.431 nan 4.340 nan 0.000 0.211 151 Q C 1.307 177.338 176.000 0.052 0.000 0.993 151 Q CA 3.752 59.611 55.803 0.093 0.000 0.883 151 Q CB 0.155 29.003 28.738 0.183 0.000 0.916 151 Q HN 0.678 9.040 8.270 0.153 0.000 0.418 152 E N -2.237 117.986 120.200 0.037 0.000 2.118 152 E HA -0.308 nan 4.350 nan 0.000 0.195 152 E C 2.485 179.094 176.600 0.015 0.000 0.992 152 E CA 3.413 59.828 56.400 0.024 0.000 0.804 152 E CB -0.828 28.884 29.700 0.020 0.000 0.741 152 E HN 0.467 8.826 8.360 0.036 0.023 0.458 153 R N -0.775 119.734 120.500 0.015 0.000 2.062 153 R HA -0.185 nan 4.340 nan 0.000 0.226 153 R C 2.079 178.377 176.300 -0.005 0.000 1.125 153 R CA 2.726 58.830 56.100 0.007 0.000 0.966 153 R CB 0.063 30.373 30.300 0.018 0.000 0.861 153 R HN -0.326 7.841 8.270 0.018 0.114 0.433 154 L N -1.038 120.191 121.223 0.010 0.000 1.997 154 L HA -0.448 nan 4.340 nan 0.000 0.216 154 L C 1.663 178.521 176.870 -0.021 0.000 1.074 154 L CA 3.656 58.503 54.840 0.012 0.000 0.763 154 L CB -0.561 41.517 42.059 0.033 0.000 0.890 154 L HN -0.035 8.207 8.230 0.020 0.000 0.434 155 T N 0.720 115.270 114.554 -0.007 0.000 2.684 155 T HA -0.421 nan 4.350 nan 0.000 0.267 155 T C 2.418 177.086 174.700 -0.052 0.000 1.036 155 T CA 4.843 66.934 62.100 -0.015 0.000 1.148 155 T CB -0.699 68.175 68.868 0.010 0.000 0.863 155 T HN -0.086 8.160 8.240 0.011 0.000 0.436 156 Q N 0.743 120.512 119.800 -0.051 0.000 2.061 156 Q HA -0.362 nan 4.340 nan 0.000 0.204 156 Q C 2.304 178.228 176.000 -0.127 0.000 0.984 156 Q CA 3.270 59.033 55.803 -0.067 0.000 0.846 156 Q CB -0.860 27.852 28.738 -0.043 0.000 0.902 156 Q HN -0.569 7.683 8.270 -0.030 0.000 0.421 157 Q N -0.298 119.395 119.800 -0.179 0.000 2.061 157 Q HA -0.332 nan 4.340 nan 0.000 0.204 157 Q C 2.649 178.315 176.000 -0.556 0.000 0.984 157 Q CA 3.280 58.856 55.803 -0.379 0.000 0.846 157 Q CB -0.043 28.428 28.738 -0.446 0.000 0.902 157 Q HN 0.091 8.285 8.270 -0.126 0.000 0.421 158 I N -0.561 119.766 120.570 -0.405 0.000 2.208 158 I HA -0.512 nan 4.170 nan 0.000 0.245 158 I C 1.930 177.954 176.117 -0.154 0.000 1.097 158 I CA 3.656 64.808 61.300 -0.247 0.000 1.363 158 I CB -0.374 37.588 38.000 -0.063 0.000 1.051 158 I HN -0.136 7.906 8.210 -0.280 0.000 0.413 159 L N 0.076 121.218 121.223 -0.134 0.000 1.970 159 L HA -0.393 nan 4.340 nan 0.000 0.212 159 L C 1.616 178.431 176.870 -0.091 0.000 1.071 159 L CA 3.741 58.518 54.840 -0.106 0.000 0.751 159 L CB -0.325 41.678 42.059 -0.094 0.000 0.889 159 L HN -0.409 7.741 8.230 -0.134 0.000 0.432 160 I N -1.773 118.736 120.570 -0.101 0.000 2.163 160 I HA -0.685 nan 4.170 nan 0.000 0.243 160 I C 1.617 177.710 176.117 -0.039 0.000 1.085 160 I CA 4.329 65.588 61.300 -0.069 0.000 1.347 160 I CB -0.680 37.278 38.000 -0.071 0.000 1.044 160 I HN -0.161 7.974 8.210 -0.124 0.000 0.408 161 A N -0.127 122.660 122.820 -0.055 0.000 1.892 161 A HA -0.364 nan 4.320 nan 0.000 0.218 161 A C 2.026 179.664 177.584 0.090 0.000 1.188 161 A CA 3.400 55.495 52.037 0.097 0.000 0.631 161 A CB -0.947 18.187 19.000 0.223 0.000 0.822 161 A HN 0.020 8.069 8.150 -0.169 0.000 0.447 162 L N -2.519 118.716 121.223 0.020 0.000 2.017 162 L HA -0.529 nan 4.340 nan 0.000 0.208 162 L C 2.408 179.253 176.870 -0.042 0.000 1.073 162 L CA 3.111 57.933 54.840 -0.030 0.000 0.745 162 L CB -0.412 41.597 42.059 -0.083 0.000 0.894 162 L HN -0.115 8.107 8.230 -0.013 0.000 0.432 163 Q N -1.475 118.307 119.800 -0.030 0.000 2.077 163 Q HA -0.464 nan 4.340 nan 0.000 0.206 163 Q C 2.776 178.774 176.000 -0.004 0.000 0.989 163 Q CA 3.717 59.512 55.803 -0.014 0.000 0.853 163 Q CB -0.214 28.517 28.738 -0.011 0.000 0.907 163 Q HN 0.219 8.467 8.270 -0.037 0.000 0.418 164 T N 2.019 116.574 114.554 0.002 0.000 2.622 164 T HA -0.256 nan 4.350 nan 0.000 0.266 164 T C 1.899 176.606 174.700 0.011 0.000 1.047 164 T CA 4.001 66.105 62.100 0.007 0.000 1.159 164 T CB -0.364 68.512 68.868 0.014 0.000 0.863 164 T HN -0.086 8.157 8.240 0.003 0.000 0.422 165 L N -0.739 120.499 121.223 0.025 0.000 2.083 165 L HA -0.272 nan 4.340 nan 0.000 0.209 165 L C 2.042 178.907 176.870 -0.008 0.000 1.083 165 L CA 2.874 57.728 54.840 0.023 0.000 0.752 165 L CB 0.080 42.173 42.059 0.056 0.000 0.899 165 L HN -0.322 7.933 8.230 0.041 0.000 0.433 166 L N -5.570 115.631 121.223 -0.036 0.000 2.341 166 L HA -0.021 nan 4.340 nan 0.000 0.214 166 L C 0.913 177.790 176.870 0.011 0.000 1.115 166 L CA 0.394 55.209 54.840 -0.041 0.000 0.820 166 L CB 0.431 42.422 42.059 -0.114 0.000 0.944 166 L HN 0.047 8.250 8.230 -0.044 0.000 0.452 167 G N -1.120 107.687 108.800 0.012 0.000 2.225 167 G HA2 -0.439 nan 3.960 nan 0.000 0.264 167 G HA3 -0.439 nan 3.960 nan 0.000 0.264 167 G C -1.427 173.494 174.900 0.035 0.000 1.060 167 G CA 0.729 45.842 45.100 0.021 0.000 0.833 167 G HN -0.162 8.104 8.290 0.003 0.026 0.498 168 T N -1.481 113.099 114.554 0.043 0.000 2.956 168 T HA 0.202 nan 4.350 nan 0.000 0.312 168 T C -2.226 172.511 174.700 0.060 0.000 1.151 168 T CA -0.968 61.171 62.100 0.065 0.000 1.024 168 T CB 2.882 71.821 68.868 0.117 0.000 1.140 168 T HN -0.719 7.540 8.240 0.031 0.000 0.473 169 N N -0.099 118.636 118.700 0.058 0.000 2.422 169 N HA -0.048 nan 4.740 nan 0.000 0.181 169 N C -0.275 175.295 175.510 0.100 0.000 1.080 169 N CA 0.401 53.483 53.050 0.054 0.000 0.893 169 N CB 0.381 38.890 38.487 0.037 0.000 0.973 169 N HN 0.345 8.756 8.380 0.053 0.000 0.456 170 N N 0.724 119.512 118.700 0.148 0.000 2.819 170 N HA -0.015 nan 4.740 nan 0.000 0.284 170 N C -2.165 173.573 175.510 0.380 0.000 1.196 170 N CA 0.321 53.545 53.050 0.290 0.000 1.114 170 N CB -1.115 37.490 38.487 0.197 0.000 1.437 170 N HN -0.118 8.277 8.380 0.122 0.057 0.518 171 V N 0.639 120.654 119.914 0.168 0.000 2.925 171 V HA 0.789 nan 4.120 nan 0.000 0.311 171 V C -2.461 173.321 176.094 -0.520 0.000 1.104 171 V CA -1.293 60.929 62.300 -0.130 0.000 0.954 171 V CB 4.455 36.234 31.823 -0.074 0.000 1.022 171 V HN -0.043 8.200 8.190 0.152 0.038 0.427 172 A N 4.184 126.459 122.820 -0.909 0.000 2.455 172 A HA 0.946 nan 4.320 nan 0.000 0.300 172 A C -2.688 174.487 177.584 -0.681 0.000 1.040 172 A CA -1.161 50.209 52.037 -1.112 0.000 0.697 172 A CB 3.214 20.785 19.000 -2.381 0.000 1.265 172 A HN 0.776 8.453 8.150 -0.789 0.000 0.407 173 V N 2.383 122.106 119.914 -0.319 0.000 2.638 173 V HA 0.729 nan 4.120 nan 0.000 0.306 173 V C -2.119 174.040 176.094 0.108 0.000 1.052 173 V CA -0.960 61.309 62.300 -0.052 0.000 0.885 173 V CB 3.315 35.106 31.823 -0.054 0.000 0.999 173 V HN 0.749 8.769 8.190 -0.283 0.000 0.424 174 S N 4.299 120.127 115.700 0.214 0.000 2.557 174 S HA 0.969 nan 4.470 nan 0.000 0.291 174 S C -1.946 172.715 174.600 0.101 0.000 1.116 174 S CA -2.027 56.281 58.200 0.181 0.000 0.992 174 S CB 1.999 65.322 63.200 0.206 0.000 1.028 174 S HN 0.652 9.098 8.310 0.227 0.000 0.484 175 I N 5.609 126.223 120.570 0.073 0.000 2.533 175 I HA 0.575 nan 4.170 nan 0.000 0.290 175 I C -2.726 173.423 176.117 0.053 0.000 1.056 175 I CA -0.708 60.624 61.300 0.054 0.000 1.057 175 I CB 3.832 41.861 38.000 0.048 0.000 1.240 175 I HN 0.925 9.181 8.210 0.076 0.000 0.423 176 D N 6.827 127.253 120.400 0.043 0.000 2.492 176 D HA 0.710 nan 4.640 nan 0.000 0.248 176 D C -2.587 173.736 176.300 0.039 0.000 1.101 176 D CA -1.404 52.624 54.000 0.045 0.000 0.840 176 D CB 3.442 44.264 40.800 0.037 0.000 1.209 176 D HN 0.498 8.889 8.370 0.035 0.000 0.524 177 A N 3.915 126.767 122.820 0.054 0.000 2.587 177 A HA 0.878 nan 4.320 nan 0.000 0.293 177 A C -2.609 175.004 177.584 0.050 0.000 1.087 177 A CA -1.084 50.963 52.037 0.016 0.000 0.692 177 A CB 4.274 23.238 19.000 -0.060 0.000 1.291 177 A HN 0.822 9.023 8.150 0.084 0.000 0.407 178 V N 0.432 120.330 119.914 -0.027 0.000 2.427 178 V HA 0.339 nan 4.120 nan 0.000 0.286 178 V C -1.109 174.907 176.094 -0.130 0.000 1.034 178 V CA -0.936 61.329 62.300 -0.058 0.000 0.893 178 V CB 1.575 33.297 31.823 -0.168 0.000 0.982 178 V HN 0.559 8.615 8.190 -0.048 0.105 0.452 179 H N 6.304 125.287 119.070 -0.145 0.000 2.541 179 H HA 0.417 nan 4.556 nan 0.000 0.316 179 H C 0.703 175.947 175.328 -0.141 0.000 1.043 179 H CA -0.961 55.047 56.048 -0.066 0.000 1.232 179 H CB 1.207 30.962 29.762 -0.011 0.000 1.406 179 H HN 0.403 8.772 8.280 0.148 0.000 0.469 180 Y N 3.982 124.332 120.300 0.083 0.000 2.616 180 Y HA -0.201 nan 4.550 nan 0.000 0.296 180 Y C 1.676 177.611 175.900 0.058 0.000 1.154 180 Y CA 3.563 61.697 58.100 0.056 0.000 1.325 180 Y CB -0.577 37.901 38.460 0.030 0.000 1.007 180 Y HN 0.635 9.108 8.280 0.321 0.000 0.542 181 c N 0.082 118.802 118.600 0.201 0.000 2.422 181 c HA -0.314 nan 4.570 nan 0.000 0.279 181 c C 1.272 175.385 174.090 0.039 0.000 1.305 181 c CA 4.752 61.160 56.329 0.131 0.000 1.757 181 c CB -1.755 40.904 42.510 0.250 0.000 1.962 181 c HN 0.433 8.749 8.230 0.245 0.062 0.499 182 V N -0.889 119.058 119.914 0.055 0.000 2.795 182 V HA -0.184 nan 4.120 nan 0.000 0.243 182 V C 1.539 177.622 176.094 -0.018 0.000 1.069 182 V CA 3.708 66.012 62.300 0.005 0.000 1.089 182 V CB -0.178 31.642 31.823 -0.006 0.000 0.756 182 V HN -0.193 7.907 8.190 0.093 0.145 0.471 183 K N -0.076 120.295 120.400 -0.050 0.000 2.044 183 K HA -0.175 nan 4.320 nan 0.000 0.204 183 K C 1.448 178.066 176.600 0.030 0.000 1.045 183 K CA 3.017 59.264 56.287 -0.065 0.000 0.951 183 K CB 0.247 32.601 32.500 -0.244 0.000 0.738 183 K HN -0.044 8.165 8.250 -0.069 0.000 0.443 184 A N -2.661 120.234 122.820 0.125 0.000 2.119 184 A HA -0.084 nan 4.320 nan 0.000 0.217 184 A C -0.593 177.034 177.584 0.072 0.000 1.153 184 A CA 1.413 53.545 52.037 0.158 0.000 0.692 184 A CB 0.523 19.673 19.000 0.250 0.000 0.799 184 A HN -0.259 7.865 8.150 0.153 0.118 0.458 185 R N -5.619 114.900 120.500 0.032 0.000 2.829 185 R HA 0.067 nan 4.340 nan 0.000 0.267 185 R C -0.753 175.528 176.300 -0.032 0.000 1.051 185 R CA -0.489 55.607 56.100 -0.006 0.000 0.927 185 R CB 1.917 32.202 30.300 -0.025 0.000 1.292 185 R HN -0.849 7.397 8.270 0.028 0.040 0.445 186 G N 1.349 110.125 108.800 -0.040 0.000 2.565 186 G HA2 -0.359 nan 3.960 nan 0.000 0.295 186 G HA3 -0.359 nan 3.960 nan 0.000 0.295 186 G C 0.261 175.154 174.900 -0.012 0.000 1.165 186 G CA 0.996 46.076 45.100 -0.034 0.000 0.977 186 G HN 0.228 8.498 8.290 -0.034 0.000 0.546 187 I N 4.239 124.804 120.570 -0.009 0.000 2.830 187 I HA -0.207 nan 4.170 nan 0.000 0.263 187 I C -0.526 175.588 176.117 -0.005 0.000 1.230 187 I CA -0.100 61.197 61.300 -0.004 0.000 1.480 187 I CB 0.054 38.052 38.000 -0.003 0.000 1.095 187 I HN 0.108 8.311 8.210 -0.011 0.000 0.455 188 R N -1.897 118.600 120.500 -0.006 0.000 3.264 188 R HA -0.331 nan 4.340 nan 0.000 0.251 188 R C -1.258 175.037 176.300 -0.008 0.000 0.971 188 R CA 0.479 56.578 56.100 -0.002 0.000 0.658 188 R CB -2.584 27.720 30.300 0.006 0.000 1.095 188 R HN -0.564 7.666 8.270 -0.009 0.034 0.443 189 D N -0.195 120.194 120.400 -0.018 0.000 2.336 189 D HA 0.021 nan 4.640 nan 0.000 0.249 189 D C -0.506 175.774 176.300 -0.035 0.000 1.213 189 D CA 0.094 54.081 54.000 -0.022 0.000 0.870 189 D CB 0.597 41.383 40.800 -0.023 0.000 1.076 189 D HN -0.581 7.777 8.370 -0.019 0.000 0.483 190 A N 4.403 127.207 122.820 -0.026 0.000 2.206 190 A HA 0.077 nan 4.320 nan 0.000 0.211 190 A C 0.686 178.248 177.584 -0.037 0.000 1.158 190 A CA 1.549 53.568 52.037 -0.031 0.000 0.761 190 A CB 0.692 19.686 19.000 -0.010 0.000 0.801 190 A HN 0.314 8.454 8.150 -0.016 0.000 0.473 191 T N -7.024 107.511 114.554 -0.032 0.000 2.955 191 T HA 0.203 nan 4.350 nan 0.000 0.251 191 T C 0.621 175.305 174.700 -0.027 0.000 1.002 191 T CA -0.396 61.687 62.100 -0.028 0.000 0.970 191 T CB 0.809 69.666 68.868 -0.018 0.000 1.091 191 T HN -0.401 8.056 8.240 -0.028 -0.233 0.495 192 S N 4.308 119.991 115.700 -0.029 0.000 2.572 192 S HA -0.041 nan 4.470 nan 0.000 0.279 192 S C -0.695 173.894 174.600 -0.017 0.000 1.341 192 S CA 0.366 58.553 58.200 -0.021 0.000 1.043 192 S CB 0.863 64.050 63.200 -0.022 0.000 0.887 192 S HN -0.470 8.101 8.310 -0.032 -0.280 0.516 193 A N 1.934 124.755 122.820 0.001 0.000 2.515 193 A HA 0.474 nan 4.320 nan 0.000 0.298 193 A C -1.214 176.392 177.584 0.036 0.000 1.059 193 A CA -0.363 51.690 52.037 0.027 0.000 0.698 193 A CB 2.494 21.508 19.000 0.023 0.000 1.289 193 A HN 0.070 8.221 8.150 0.001 0.000 0.404 194 T N 3.515 118.113 114.554 0.074 0.000 2.859 194 T HA 0.325 nan 4.350 nan 0.000 0.281 194 T C -1.057 173.685 174.700 0.071 0.000 1.005 194 T CA -0.436 61.697 62.100 0.055 0.000 1.025 194 T CB 1.831 70.718 68.868 0.031 0.000 0.977 194 T HN 0.411 8.728 8.240 0.129 0.000 0.458 195 T N 5.857 120.441 114.554 0.050 0.000 2.841 195 T HA 0.677 nan 4.350 nan 0.000 0.285 195 T C -1.157 173.574 174.700 0.051 0.000 0.991 195 T CA -0.426 61.705 62.100 0.052 0.000 0.966 195 T CB 1.698 70.590 68.868 0.040 0.000 0.962 195 T HN 0.264 8.526 8.240 0.036 0.000 0.438 196 T N 1.760 116.349 114.554 0.059 0.000 2.893 196 T HA 0.563 nan 4.350 nan 0.000 0.293 196 T C -2.001 172.740 174.700 0.068 0.000 1.027 196 T CA -1.336 60.798 62.100 0.057 0.000 0.988 196 T CB 2.224 71.123 68.868 0.052 0.000 1.043 196 T HN 0.561 8.839 8.240 0.064 0.000 0.461 197 T N -2.488 112.109 114.554 0.072 0.000 2.906 197 T HA 0.815 nan 4.350 nan 0.000 0.295 197 T C -1.588 173.147 174.700 0.058 0.000 1.061 197 T CA -2.420 59.737 62.100 0.095 0.000 1.000 197 T CB 2.352 71.314 68.868 0.155 0.000 1.103 197 T HN -0.065 8.213 8.240 0.064 0.000 0.486 198 S N 0.914 116.632 115.700 0.029 0.000 2.614 198 S HA 0.348 nan 4.470 nan 0.000 0.288 198 S C -1.974 172.593 174.600 -0.055 0.000 1.137 198 S CA -0.779 57.416 58.200 -0.008 0.000 0.992 198 S CB 1.946 65.131 63.200 -0.025 0.000 1.026 198 S HN 0.945 9.273 8.310 0.031 0.000 0.486 199 L N 3.340 124.544 121.223 -0.032 0.000 2.362 199 L HA 0.794 nan 4.340 nan 0.000 0.275 199 L C -1.073 175.796 176.870 -0.003 0.000 0.998 199 L CA -0.972 53.838 54.840 -0.049 0.000 0.820 199 L CB 2.203 44.286 42.059 0.040 0.000 1.270 199 L HN 0.412 8.641 8.230 -0.001 0.000 0.415 200 G N -0.351 108.455 108.800 0.011 0.000 2.511 200 G HA2 0.465 nan 3.960 nan 0.000 0.318 200 G HA3 0.465 nan 3.960 nan 0.000 0.318 200 G C -1.175 173.806 174.900 0.134 0.000 1.210 200 G CA -1.654 43.477 45.100 0.051 0.000 0.969 200 G HN 0.356 8.625 8.290 -0.036 0.000 0.484 201 G N 0.933 109.782 108.800 0.081 0.000 2.614 201 G HA2 -0.474 nan 3.960 nan 0.000 0.303 201 G HA3 -0.474 nan 3.960 nan 0.000 0.303 201 G C 1.307 176.222 174.900 0.026 0.000 1.270 201 G CA 1.009 46.144 45.100 0.060 0.000 0.988 201 G HN -0.101 8.220 8.290 0.051 0.000 0.551 202 L N 2.235 123.427 121.223 -0.052 0.000 2.129 202 L HA -0.441 nan 4.340 nan 0.000 0.212 202 L C 2.562 179.314 176.870 -0.197 0.000 1.087 202 L CA 2.789 57.527 54.840 -0.171 0.000 0.757 202 L CB -0.168 41.710 42.059 -0.302 0.000 0.896 202 L HN 0.278 8.908 8.230 -0.043 -0.426 0.434 203 F N -3.446 116.469 119.950 -0.059 0.000 2.408 203 F HA -0.374 nan 4.527 nan 0.000 0.300 203 F C 1.392 177.161 175.800 -0.051 0.000 1.090 203 F CA 3.346 61.303 58.000 -0.071 0.000 1.427 203 F CB -0.695 38.208 39.000 -0.163 0.000 1.070 203 F HN -0.501 7.805 8.300 0.057 0.028 0.549 204 K N -1.865 118.593 120.400 0.098 0.000 2.344 204 K HA 0.019 nan 4.320 nan 0.000 0.200 204 K C 1.664 178.266 176.600 0.002 0.000 1.132 204 K CA 1.524 57.842 56.287 0.051 0.000 0.935 204 K CB 0.899 33.427 32.500 0.047 0.000 1.089 204 K HN -0.233 7.892 8.250 0.077 0.171 0.496 205 S N 0.379 116.070 115.700 -0.014 0.000 2.329 205 S HA -0.131 nan 4.470 nan 0.000 0.215 205 S C 0.317 174.884 174.600 -0.056 0.000 1.031 205 S CA 2.745 60.926 58.200 -0.032 0.000 0.985 205 S CB 0.406 63.586 63.200 -0.034 0.000 0.917 205 S HN -0.217 8.089 8.310 -0.006 0.000 0.441 206 S N 2.799 118.450 115.700 -0.082 0.000 2.443 206 S HA -0.056 nan 4.470 nan 0.000 0.284 206 S C 0.453 174.981 174.600 -0.120 0.000 1.206 206 S CA -0.356 57.785 58.200 -0.099 0.000 1.074 206 S CB 0.121 63.246 63.200 -0.126 0.000 0.963 206 S HN -0.421 7.733 8.310 -0.092 0.100 0.501 207 Q N 9.223 128.945 119.800 -0.129 0.000 2.170 207 Q HA -0.374 nan 4.340 nan 0.000 0.203 207 Q C 1.447 177.314 176.000 -0.222 0.000 0.976 207 Q CA 3.456 59.115 55.803 -0.239 0.000 0.858 207 Q CB -0.166 28.469 28.738 -0.172 0.000 0.907 207 Q HN 0.806 9.019 8.270 -0.095 0.000 0.433 208 N N -0.714 117.932 118.700 -0.091 0.000 2.039 208 N HA -0.258 nan 4.740 nan 0.000 0.193 208 N C 2.007 177.506 175.510 -0.019 0.000 1.044 208 N CA 3.358 56.393 53.050 -0.024 0.000 0.847 208 N CB -0.251 38.220 38.487 -0.027 0.000 1.030 208 N HN -0.152 8.152 8.380 -0.084 0.026 0.422 209 T N 3.316 117.820 114.554 -0.083 0.000 2.746 209 T HA -0.288 nan 4.350 nan 0.000 0.267 209 T C 1.863 176.570 174.700 0.012 0.000 1.039 209 T CA 4.266 66.289 62.100 -0.128 0.000 1.142 209 T CB -0.467 68.191 68.868 -0.349 0.000 0.866 209 T HN -0.431 7.742 8.240 -0.112 0.000 0.444 210 R N 1.664 122.167 120.500 0.005 0.000 2.094 210 R HA -0.475 nan 4.340 nan 0.000 0.239 210 R C 1.931 178.382 176.300 0.251 0.000 1.137 210 R CA 3.826 60.009 56.100 0.138 0.000 0.943 210 R CB -0.074 30.191 30.300 -0.059 0.000 0.850 210 R HN 0.246 8.464 8.270 -0.086 0.000 0.433 211 H N -1.518 117.639 119.070 0.145 0.000 2.423 211 H HA -0.254 nan 4.556 nan 0.000 0.297 211 H C 2.708 178.103 175.328 0.111 0.000 1.075 211 H CA 2.663 58.777 56.048 0.111 0.000 1.342 211 H CB 0.031 29.831 29.762 0.062 0.000 1.395 211 H HN -0.030 8.209 8.280 -0.069 0.000 0.530 212 E N 0.166 120.512 120.200 0.242 0.000 2.085 212 E HA -0.422 nan 4.350 nan 0.000 0.194 212 E C 2.210 178.947 176.600 0.228 0.000 0.994 212 E CA 2.920 59.431 56.400 0.184 0.000 0.801 212 E CB -0.170 29.618 29.700 0.146 0.000 0.743 212 E HN -0.436 8.049 8.360 0.209 0.000 0.453 213 F N 0.883 120.957 119.950 0.206 0.000 2.084 213 F HA -0.315 nan 4.527 nan 0.000 0.296 213 F C 1.177 177.062 175.800 0.142 0.000 1.111 213 F CA 3.002 61.132 58.000 0.217 0.000 1.224 213 F CB 0.310 39.512 39.000 0.337 0.000 0.991 213 F HN -0.468 8.126 8.300 0.489 0.000 0.471 214 L N -2.685 118.544 121.223 0.010 0.000 2.043 214 L HA -0.450 nan 4.340 nan 0.000 0.212 214 L C 1.808 178.594 176.870 -0.139 0.000 1.075 214 L CA 2.745 57.515 54.840 -0.116 0.000 0.752 214 L CB -0.519 41.624 42.059 0.140 0.000 0.891 214 L HN -0.083 8.358 8.230 0.351 0.000 0.432 215 R N -2.146 118.326 120.500 -0.046 0.000 2.120 215 R HA -0.226 nan 4.340 nan 0.000 0.234 215 R C 0.815 177.062 176.300 -0.089 0.000 1.123 215 R CA 2.218 58.286 56.100 -0.054 0.000 0.975 215 R CB 0.253 30.548 30.300 -0.009 0.000 0.866 215 R HN 0.155 8.332 8.270 0.035 0.114 0.446 216 A N -1.883 120.870 122.820 -0.111 0.000 2.016 216 A HA -0.031 nan 4.320 nan 0.000 0.217 216 A C -0.191 177.324 177.584 -0.114 0.000 1.162 216 A CA 1.157 53.145 52.037 -0.081 0.000 0.662 216 A CB 0.618 19.594 19.000 -0.039 0.000 0.812 216 A HN -0.592 7.370 8.150 -0.113 0.120 0.450 217 V N -1.468 118.265 119.914 -0.302 0.000 2.694 217 V HA -0.265 nan 4.120 nan 0.000 0.306 217 V C 0.332 176.375 176.094 -0.086 0.000 1.054 217 V CA 1.125 63.262 62.300 -0.273 0.000 1.161 217 V CB -0.897 30.687 31.823 -0.399 0.000 0.916 217 V HN -0.507 7.306 8.190 -0.419 0.126 0.490 218 R N 5.768 126.267 120.500 -0.002 0.000 1.041 218 R HA -0.374 nan 4.340 nan 0.000 0.426 218 R C -1.923 174.470 176.300 0.154 0.000 1.363 218 R CA 0.429 56.561 56.100 0.055 0.000 1.277 218 R CB 0.079 30.377 30.300 -0.005 0.000 3.597 218 R HN 0.474 8.725 8.270 -0.031 0.000 0.505 219 H N 1.704 120.673 119.070 -0.169 0.000 3.766 219 H HA 0.309 nan 4.556 nan 0.000 0.346 219 H C -1.419 173.743 175.328 -0.275 0.000 1.689 219 H CA -1.378 54.501 56.048 -0.282 0.000 1.205 219 H CB 3.445 33.119 29.762 -0.147 0.000 1.575 219 H HN 0.332 8.678 8.280 0.109 0.000 0.704 220 H N -0.190 118.951 119.070 0.119 0.000 2.637 220 H HA 0.197 nan 4.556 nan 0.000 0.363 220 H C -0.885 174.476 175.328 0.055 0.000 1.131 220 H CA -0.805 55.275 56.048 0.054 0.000 1.183 220 H CB 2.351 32.123 29.762 0.017 0.000 1.637 220 H HN 0.082 8.413 8.280 0.084 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 8.485 8.380 0.176 0.000 0.667