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 1a9c_1_F DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTS 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 0.000 177.303 177.300 0.006 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.700 31.700 0.000 0.000 0.726 2 S N -1.048 114.655 115.700 0.006 0.000 6.311 2 S HA 0.100 nan 4.470 nan 0.000 0.100 2 S C -0.991 173.617 174.600 0.014 0.000 1.196 2 S CA 0.251 58.458 58.200 0.012 0.000 1.375 2 S CB 0.538 63.744 63.200 0.011 0.000 1.972 2 S HN -0.372 7.940 8.310 0.003 0.000 0.578 3 L N 3.188 124.414 121.223 0.004 0.000 2.350 3 L HA 0.136 nan 4.340 nan 0.000 0.275 3 L C 0.074 176.934 176.870 -0.017 0.000 1.099 3 L CA -0.223 54.616 54.840 -0.002 0.000 0.808 3 L CB 0.806 42.845 42.059 -0.032 0.000 1.149 3 L HN -0.210 8.018 8.230 -0.004 0.000 0.442 4 S N 3.590 119.282 115.700 -0.014 0.000 2.600 4 S HA 0.042 nan 4.470 nan 0.000 0.265 4 S C 0.695 175.263 174.600 -0.053 0.000 1.325 4 S CA -0.142 58.049 58.200 -0.016 0.000 1.002 4 S CB 1.446 64.655 63.200 0.016 0.000 0.921 4 S HN 0.197 8.508 8.310 0.002 0.000 0.554 5 K N 2.610 122.986 120.400 -0.040 0.000 2.063 5 K HA -0.397 nan 4.320 nan 0.000 0.208 5 K C 2.288 178.834 176.600 -0.090 0.000 1.048 5 K CA 3.838 60.093 56.287 -0.054 0.000 0.928 5 K CB -0.280 32.202 32.500 -0.031 0.000 0.713 5 K HN 0.698 8.935 8.250 -0.022 0.000 0.442 6 E N -1.337 118.813 120.200 -0.083 0.000 2.038 6 E HA -0.296 nan 4.350 nan 0.000 0.195 6 E C 1.979 178.349 176.600 -0.383 0.000 1.000 6 E CA 3.104 59.426 56.400 -0.130 0.000 0.803 6 E CB -0.915 28.791 29.700 0.011 0.000 0.750 6 E HN 0.204 8.527 8.360 -0.043 0.011 0.448 7 A N -0.867 121.662 122.820 -0.485 0.000 1.873 7 A HA -0.335 nan 4.320 nan 0.000 0.218 7 A C 2.053 179.369 177.584 -0.447 0.000 1.193 7 A CA 3.039 54.654 52.037 -0.703 0.000 0.629 7 A CB -0.973 17.853 19.000 -0.291 0.000 0.826 7 A HN -0.549 7.441 8.150 -0.267 0.000 0.447 8 A N -1.560 121.100 122.820 -0.265 0.000 1.883 8 A HA -0.339 nan 4.320 nan 0.000 0.217 8 A C 2.091 179.572 177.584 -0.172 0.000 1.186 8 A CA 3.056 54.980 52.037 -0.187 0.000 0.624 8 A CB -0.828 18.104 19.000 -0.113 0.000 0.822 8 A HN -0.182 7.842 8.150 -0.210 0.000 0.444 9 L N -1.748 119.378 121.223 -0.161 0.000 1.989 9 L HA -0.501 nan 4.340 nan 0.000 0.211 9 L C 2.308 179.107 176.870 -0.118 0.000 1.071 9 L CA 3.405 58.172 54.840 -0.121 0.000 0.749 9 L CB -0.389 41.615 42.059 -0.092 0.000 0.890 9 L HN 0.134 8.267 8.230 -0.163 0.000 0.431 10 V N -1.067 118.760 119.914 -0.145 0.000 2.287 10 V HA -0.554 nan 4.120 nan 0.000 0.248 10 V C 1.945 178.046 176.094 0.011 0.000 1.053 10 V CA 4.659 66.943 62.300 -0.027 0.000 1.027 10 V CB -1.090 30.732 31.823 -0.003 0.000 0.646 10 V HN 0.342 8.392 8.190 -0.232 0.000 0.447 11 H N -0.341 118.560 119.070 -0.282 0.000 2.289 11 H HA -0.463 nan 4.556 nan 0.000 0.296 11 H C 1.969 177.184 175.328 -0.188 0.000 1.091 11 H CA 3.820 59.621 56.048 -0.412 0.000 1.274 11 H CB -0.159 29.043 29.762 -0.933 0.000 1.364 11 H HN 0.130 8.259 8.280 -0.252 0.000 0.490 12 E N -1.002 118.984 120.200 -0.357 0.000 2.058 12 E HA -0.474 nan 4.350 nan 0.000 0.194 12 E C 2.273 178.746 176.600 -0.212 0.000 0.997 12 E CA 2.981 59.186 56.400 -0.325 0.000 0.801 12 E CB -0.151 29.440 29.700 -0.181 0.000 0.746 12 E HN -0.120 8.108 8.360 -0.219 0.000 0.450 13 A N 0.013 122.755 122.820 -0.129 0.000 1.892 13 A HA -0.289 nan 4.320 nan 0.000 0.218 13 A C 2.211 179.756 177.584 -0.065 0.000 1.188 13 A CA 3.242 55.234 52.037 -0.074 0.000 0.631 13 A CB -0.788 18.189 19.000 -0.037 0.000 0.822 13 A HN 0.038 8.117 8.150 -0.118 0.000 0.447 14 L N -2.482 118.714 121.223 -0.045 0.000 2.017 14 L HA -0.457 nan 4.340 nan 0.000 0.208 14 L C 2.400 179.240 176.870 -0.051 0.000 1.073 14 L CA 3.205 58.040 54.840 -0.009 0.000 0.745 14 L CB -0.468 41.655 42.059 0.106 0.000 0.894 14 L HN 0.014 8.226 8.230 -0.029 0.000 0.432 15 V N -1.127 118.700 119.914 -0.145 0.000 2.332 15 V HA -0.481 nan 4.120 nan 0.000 0.248 15 V C 2.673 178.709 176.094 -0.097 0.000 1.055 15 V CA 3.903 66.113 62.300 -0.149 0.000 1.038 15 V CB -1.282 30.366 31.823 -0.292 0.000 0.651 15 V HN -0.108 7.938 8.190 -0.241 0.000 0.450 16 A N 0.708 123.467 122.820 -0.102 0.000 1.883 16 A HA -0.271 nan 4.320 nan 0.000 0.217 16 A C 1.570 179.127 177.584 -0.046 0.000 1.186 16 A CA 3.019 55.015 52.037 -0.069 0.000 0.624 16 A CB -0.407 18.553 19.000 -0.067 0.000 0.822 16 A HN 0.502 8.573 8.150 -0.131 0.000 0.444 17 R N -3.278 117.198 120.500 -0.041 0.000 2.307 17 R HA 0.040 nan 4.340 nan 0.000 0.199 17 R C 0.018 176.307 176.300 -0.019 0.000 1.000 17 R CA -0.833 55.251 56.100 -0.027 0.000 1.023 17 R CB -0.129 30.156 30.300 -0.024 0.000 0.908 17 R HN -0.141 8.101 8.270 -0.048 0.000 0.473 18 G N -2.551 106.236 108.800 -0.021 0.000 2.147 18 G HA2 -0.345 nan 3.960 nan 0.000 0.244 18 G HA3 -0.345 nan 3.960 nan 0.000 0.244 18 G C 0.039 174.941 174.900 0.003 0.000 1.005 18 G CA 0.654 45.748 45.100 -0.009 0.000 0.713 18 G HN -0.385 7.682 8.290 -0.032 0.204 0.515 19 L N -1.909 119.317 121.223 0.005 0.000 2.700 19 L HA 0.166 nan 4.340 nan 0.000 0.234 19 L C -0.815 176.085 176.870 0.049 0.000 1.156 19 L CA -0.808 54.041 54.840 0.014 0.000 0.946 19 L CB 0.082 42.137 42.059 -0.007 0.000 1.216 19 L HN -0.179 8.017 8.230 -0.004 0.031 0.493 20 E N -2.397 117.847 120.200 0.073 0.000 2.374 20 E HA -0.036 nan 4.350 nan 0.000 0.260 20 E C -0.028 176.644 176.600 0.120 0.000 1.101 20 E CA -0.295 56.195 56.400 0.149 0.000 0.907 20 E CB 1.119 30.927 29.700 0.181 0.000 1.014 20 E HN -0.577 7.744 8.360 0.046 0.067 0.427 21 T N 5.049 119.691 114.554 0.146 0.000 2.916 21 T HA 0.171 nan 4.350 nan 0.000 0.303 21 T C -1.874 172.862 174.700 0.060 0.000 1.025 21 T CA -0.629 61.518 62.100 0.079 0.000 1.142 21 T CB -0.293 68.607 68.868 0.054 0.000 0.947 21 T HN 0.253 8.620 8.240 0.213 0.000 0.544 22 P HA -0.092 nan 4.420 nan 0.000 0.254 22 P C -1.446 175.858 177.300 0.006 0.000 1.186 22 P CA 0.506 63.613 63.100 0.011 0.000 0.868 22 P CB -0.208 31.483 31.700 -0.014 0.000 0.856 23 L N 2.852 124.092 121.223 0.029 0.000 2.381 23 L HA 0.315 nan 4.340 nan 0.000 0.268 23 L C -0.350 176.534 176.870 0.022 0.000 0.997 23 L CA -0.633 54.221 54.840 0.024 0.000 0.818 23 L CB 2.550 44.641 42.059 0.053 0.000 1.310 23 L HN 0.000 8.259 8.230 0.048 0.000 0.416 24 R N 3.338 123.841 120.500 0.005 0.000 2.474 24 R HA 0.433 nan 4.340 nan 0.000 0.295 24 R C -1.892 174.408 176.300 0.001 0.000 0.980 24 R CA -2.616 53.483 56.100 -0.002 0.000 0.934 24 R CB 0.311 30.601 30.300 -0.017 0.000 1.101 24 R HN 0.229 8.497 8.270 -0.003 0.000 0.469 25 P HA 0.058 nan 4.420 nan 0.000 0.267 25 P C -1.796 175.494 177.300 -0.017 0.000 1.200 25 P CA -1.193 61.907 63.100 -0.000 0.000 0.772 25 P CB -0.090 31.608 31.700 -0.003 0.000 0.855 26 P HA -0.122 nan 4.420 nan 0.000 0.243 26 P C -0.050 177.222 177.300 -0.046 0.000 1.134 26 P CA 0.331 63.426 63.100 -0.007 0.000 1.109 26 P CB -0.498 31.212 31.700 0.015 0.000 1.140 27 V N 4.446 124.305 119.914 -0.092 0.000 2.311 27 V HA -0.352 nan 4.120 nan 0.000 0.259 27 V C 0.535 176.346 176.094 -0.471 0.000 1.086 27 V CA 1.998 64.144 62.300 -0.256 0.000 1.078 27 V CB -0.421 31.274 31.823 -0.215 0.000 0.668 27 V HN 0.708 8.862 8.190 -0.059 0.000 0.452 28 H N -5.048 114.035 119.070 0.022 0.000 3.046 28 H HA 0.200 nan 4.556 nan 0.000 0.361 28 H C -1.322 174.018 175.328 0.022 0.000 1.235 28 H CA -1.400 54.660 56.048 0.020 0.000 1.146 28 H CB 2.455 32.229 29.762 0.020 0.000 1.859 28 H HN -0.583 7.682 8.280 0.008 0.019 0.548 29 E N 2.752 123.050 120.200 0.162 0.000 1.800 29 E HA -0.121 nan 4.350 nan 0.000 0.262 29 E C -0.865 175.783 176.600 0.080 0.000 1.219 29 E CA 0.368 56.822 56.400 0.091 0.000 1.051 29 E CB -0.987 28.753 29.700 0.067 0.000 1.074 29 E HN 0.314 8.785 8.360 0.186 0.000 0.433 30 M N 3.591 123.240 119.600 0.082 0.000 2.363 30 M HA 0.071 nan 4.480 nan 0.000 0.343 30 M C -0.459 175.872 176.300 0.053 0.000 1.165 30 M CA -0.637 54.704 55.300 0.068 0.000 1.046 30 M CB 1.691 34.339 32.600 0.081 0.000 1.648 30 M HN -0.250 8.071 8.290 0.084 0.019 0.452 31 D N 2.947 123.373 120.400 0.043 0.000 2.339 31 D HA 0.089 nan 4.640 nan 0.000 0.245 31 D C 0.425 176.751 176.300 0.043 0.000 1.115 31 D CA 0.377 54.398 54.000 0.037 0.000 0.917 31 D CB 0.969 41.785 40.800 0.027 0.000 1.192 31 D HN -0.058 8.335 8.370 0.040 0.000 0.428 32 N N 1.812 120.538 118.700 0.042 0.000 2.205 32 N HA -0.379 nan 4.740 nan 0.000 0.186 32 N C 1.864 177.401 175.510 0.046 0.000 1.015 32 N CA 3.375 56.455 53.050 0.050 0.000 0.862 32 N CB -0.188 38.327 38.487 0.047 0.000 0.986 32 N HN 0.569 8.972 8.380 0.038 0.000 0.429 33 E N -1.975 118.245 120.200 0.033 0.000 2.051 33 E HA -0.306 nan 4.350 nan 0.000 0.192 33 E C 2.253 178.870 176.600 0.028 0.000 0.991 33 E CA 4.126 60.541 56.400 0.025 0.000 0.799 33 E CB -0.421 29.287 29.700 0.014 0.000 0.748 33 E HN 0.615 8.973 8.360 0.030 0.020 0.449 34 T N -2.981 111.592 114.554 0.031 0.000 2.857 34 T HA -0.133 nan 4.350 nan 0.000 0.266 34 T C 2.167 176.896 174.700 0.048 0.000 1.048 34 T CA 3.273 65.392 62.100 0.033 0.000 1.139 34 T CB -0.793 68.094 68.868 0.030 0.000 0.874 34 T HN -0.664 7.506 8.240 0.032 0.088 0.455 35 R N 1.719 122.255 120.500 0.061 0.000 2.073 35 R HA -0.374 nan 4.340 nan 0.000 0.234 35 R C 2.210 178.564 176.300 0.090 0.000 1.134 35 R CA 3.836 59.986 56.100 0.083 0.000 0.952 35 R CB -0.184 30.170 30.300 0.090 0.000 0.850 35 R HN 0.074 8.312 8.270 0.057 0.067 0.433 36 K N -0.582 119.864 120.400 0.077 0.000 2.032 36 K HA -0.371 nan 4.320 nan 0.000 0.209 36 K C 2.564 179.203 176.600 0.065 0.000 1.048 36 K CA 3.585 59.917 56.287 0.075 0.000 0.927 36 K CB -0.215 32.319 32.500 0.058 0.000 0.712 36 K HN 0.398 8.580 8.250 0.068 0.109 0.441 37 S N 0.023 115.752 115.700 0.048 0.000 2.383 37 S HA -0.305 nan 4.470 nan 0.000 0.229 37 S C 2.217 176.827 174.600 0.018 0.000 1.030 37 S CA 3.625 61.848 58.200 0.038 0.000 1.002 37 S CB -0.544 62.668 63.200 0.019 0.000 0.829 37 S HN -0.228 8.107 8.310 0.041 0.000 0.467 38 L N 2.063 123.299 121.223 0.022 0.000 2.056 38 L HA -0.287 nan 4.340 nan 0.000 0.207 38 L C 2.216 179.098 176.870 0.020 0.000 1.078 38 L CA 2.904 57.737 54.840 -0.012 0.000 0.749 38 L CB -0.390 41.700 42.059 0.052 0.000 0.901 38 L HN -0.252 8.002 8.230 0.040 0.000 0.433 39 I N -0.798 119.846 120.570 0.122 0.000 2.226 39 I HA -0.607 nan 4.170 nan 0.000 0.245 39 I C 1.712 177.884 176.117 0.092 0.000 1.100 39 I CA 4.141 65.549 61.300 0.181 0.000 1.374 39 I CB -0.461 37.644 38.000 0.175 0.000 1.057 39 I HN 0.174 8.452 8.210 0.113 0.000 0.413 40 A N -1.148 121.697 122.820 0.040 0.000 1.908 40 A HA -0.303 nan 4.320 nan 0.000 0.218 40 A C 2.014 179.583 177.584 -0.025 0.000 1.181 40 A CA 3.493 55.533 52.037 0.006 0.000 0.627 40 A CB -1.079 17.967 19.000 0.077 0.000 0.818 40 A HN 0.620 8.802 8.150 0.054 0.000 0.445 41 G N -1.795 106.970 108.800 -0.058 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 1.419 176.245 174.900 -0.122 0.000 1.168 41 G CA 2.265 47.289 45.100 -0.126 0.000 0.771 41 G HN 0.024 8.209 8.290 -0.049 0.076 0.551 42 H N 2.511 121.589 119.070 0.013 0.000 2.387 42 H HA -0.153 nan 4.556 nan 0.000 0.299 42 H C 2.621 177.950 175.328 0.001 0.000 1.090 42 H CA 3.244 59.300 56.048 0.014 0.000 1.332 42 H CB -0.193 29.588 29.762 0.031 0.000 1.386 42 H HN -0.353 7.805 8.280 -0.203 0.000 0.516 43 M N -1.043 118.616 119.600 0.098 0.000 2.117 43 M HA -0.280 nan 4.480 nan 0.000 0.262 43 M C 2.375 178.671 176.300 -0.006 0.000 1.065 43 M CA 1.957 57.273 55.300 0.026 0.000 1.114 43 M CB -1.594 30.983 32.600 -0.039 0.000 1.361 43 M HN 0.244 8.518 8.290 0.094 0.072 0.408 44 T N 2.918 117.453 114.554 -0.032 0.000 2.665 44 T HA -0.410 nan 4.350 nan 0.000 0.268 44 T C 2.217 176.908 174.700 -0.014 0.000 1.035 44 T CA 5.254 67.327 62.100 -0.046 0.000 1.151 44 T CB -0.806 68.028 68.868 -0.056 0.000 0.862 44 T HN 0.384 8.601 8.240 -0.039 0.000 0.438 45 E N 1.087 121.292 120.200 0.009 0.000 2.038 45 E HA -0.350 nan 4.350 nan 0.000 0.195 45 E C 2.275 178.891 176.600 0.027 0.000 1.000 45 E CA 3.029 59.445 56.400 0.026 0.000 0.803 45 E CB -0.619 29.118 29.700 0.062 0.000 0.750 45 E HN -0.467 7.899 8.360 0.010 0.000 0.448 46 I N 0.177 120.770 120.570 0.038 0.000 2.151 46 I HA -0.575 nan 4.170 nan 0.000 0.243 46 I C 2.343 178.469 176.117 0.015 0.000 1.080 46 I CA 3.862 65.180 61.300 0.030 0.000 1.339 46 I CB -0.157 37.866 38.000 0.039 0.000 1.039 46 I HN 0.023 8.267 8.210 0.055 0.000 0.409 47 M N -1.994 117.609 119.600 0.004 0.000 2.159 47 M HA -0.523 nan 4.480 nan 0.000 0.263 47 M C 2.302 178.599 176.300 -0.005 0.000 1.063 47 M CA 4.158 59.455 55.300 -0.006 0.000 1.110 47 M CB -0.335 32.250 32.600 -0.024 0.000 1.374 47 M HN 0.166 8.457 8.290 0.002 0.000 0.411 48 Q N -0.515 119.282 119.800 -0.004 0.000 2.119 48 Q HA -0.242 nan 4.340 nan 0.000 0.201 48 Q C 3.258 179.260 176.000 0.003 0.000 0.972 48 Q CA 3.009 58.811 55.803 -0.002 0.000 0.847 48 Q CB -0.005 28.732 28.738 -0.002 0.000 0.903 48 Q HN -0.038 8.142 8.270 -0.004 0.088 0.433 49 L N -0.404 120.823 121.223 0.008 0.000 2.265 49 L HA -0.282 nan 4.340 nan 0.000 0.215 49 L C 1.450 178.325 176.870 0.008 0.000 1.117 49 L CA 2.798 57.643 54.840 0.009 0.000 0.782 49 L CB -0.103 41.964 42.059 0.013 0.000 0.914 49 L HN 0.164 8.323 8.230 0.010 0.077 0.441 50 L N -4.760 116.467 121.223 0.007 0.000 2.591 50 L HA -0.024 nan 4.340 nan 0.000 0.228 50 L C -0.108 176.765 176.870 0.004 0.000 1.133 50 L CA 0.059 54.904 54.840 0.007 0.000 0.880 50 L CB 0.039 42.103 42.059 0.009 0.000 1.033 50 L HN -0.577 7.512 8.230 0.007 0.145 0.450 51 N N -3.837 114.865 118.700 0.002 0.000 2.829 51 N HA -0.325 nan 4.740 nan 0.000 0.250 51 N C -0.523 174.986 175.510 -0.002 0.000 1.090 51 N CA 1.145 54.196 53.050 0.001 0.000 0.781 51 N CB -1.662 36.826 38.487 0.002 0.000 1.124 51 N HN -0.157 8.016 8.380 0.003 0.208 0.559 52 L N -0.314 120.906 121.223 -0.004 0.000 2.380 52 L HA 0.019 nan 4.340 nan 0.000 0.273 52 L C 0.192 177.056 176.870 -0.010 0.000 1.138 52 L CA 0.017 54.853 54.840 -0.008 0.000 0.832 52 L CB 0.452 42.504 42.059 -0.011 0.000 1.124 52 L HN -0.548 7.654 8.230 -0.004 0.025 0.454 53 D N 3.917 124.311 120.400 -0.009 0.000 2.455 53 D HA -0.011 nan 4.640 nan 0.000 0.234 53 D C 0.816 177.107 176.300 -0.014 0.000 1.224 53 D CA -0.766 53.228 54.000 -0.010 0.000 0.999 53 D CB -0.699 40.097 40.800 -0.007 0.000 1.072 53 D HN 0.285 8.650 8.370 -0.008 0.000 0.514 54 L N 4.299 125.511 121.223 -0.019 0.000 2.642 54 L HA -0.223 nan 4.340 nan 0.000 0.236 54 L C 0.461 177.319 176.870 -0.020 0.000 1.169 54 L CA 1.573 56.397 54.840 -0.027 0.000 0.851 54 L CB -0.695 41.342 42.059 -0.036 0.000 0.968 54 L HN -0.110 8.085 8.230 -0.017 0.024 0.453 55 A N -2.326 120.487 122.820 -0.012 0.000 2.169 55 A HA -0.036 nan 4.320 nan 0.000 0.212 55 A C 0.158 177.739 177.584 -0.005 0.000 1.153 55 A CA -0.129 51.904 52.037 -0.006 0.000 0.756 55 A CB 0.482 19.479 19.000 -0.004 0.000 0.813 55 A HN -0.589 7.701 8.150 -0.011 -0.147 0.471 56 D N 0.128 120.523 120.400 -0.008 0.000 2.417 56 D HA -0.132 nan 4.640 nan 0.000 0.250 56 D C 1.087 177.384 176.300 -0.006 0.000 1.166 56 D CA 0.666 54.661 54.000 -0.007 0.000 0.881 56 D CB 1.527 42.322 40.800 -0.009 0.000 1.164 56 D HN -0.580 7.626 8.370 -0.011 0.157 0.467 57 D N 6.048 126.446 120.400 -0.002 0.000 2.170 57 D HA -0.411 nan 4.640 nan 0.000 0.193 57 D C 1.224 177.524 176.300 -0.000 0.000 1.004 57 D CA 3.345 57.346 54.000 0.001 0.000 0.860 57 D CB -0.394 40.407 40.800 0.001 0.000 0.931 57 D HN 0.489 8.858 8.370 -0.002 0.000 0.448 58 S N -0.094 115.603 115.700 -0.005 0.000 2.329 58 S HA -0.140 nan 4.470 nan 0.000 0.215 58 S C 2.132 176.723 174.600 -0.015 0.000 1.031 58 S CA 2.436 60.631 58.200 -0.008 0.000 0.985 58 S CB 0.339 63.534 63.200 -0.009 0.000 0.917 58 S HN -0.761 7.677 8.310 -0.005 -0.131 0.441 59 L N 1.775 122.986 121.223 -0.020 0.000 2.127 59 L HA -0.379 nan 4.340 nan 0.000 0.211 59 L C 2.483 179.322 176.870 -0.051 0.000 1.089 59 L CA 2.522 57.342 54.840 -0.034 0.000 0.757 59 L CB -0.272 41.770 42.059 -0.029 0.000 0.899 59 L HN -0.660 7.793 8.230 -0.016 -0.232 0.434 60 M N -0.639 118.939 119.600 -0.037 0.000 2.116 60 M HA -0.470 nan 4.480 nan 0.000 0.255 60 M C 1.113 177.365 176.300 -0.079 0.000 1.075 60 M CA 3.461 58.737 55.300 -0.040 0.000 1.087 60 M CB 0.026 32.626 32.600 0.000 0.000 1.340 60 M HN 0.126 8.385 8.290 -0.022 0.018 0.402 61 E N -5.051 115.127 120.200 -0.037 0.000 2.474 61 E HA 0.142 nan 4.350 nan 0.000 0.195 61 E C 1.061 177.602 176.600 -0.099 0.000 1.039 61 E CA 0.206 56.604 56.400 -0.002 0.000 0.881 61 E CB 0.337 30.120 29.700 0.138 0.000 0.970 61 E HN -0.559 7.772 8.360 -0.017 0.019 0.486 62 T N 3.359 117.838 114.554 -0.125 0.000 2.684 62 T HA -0.096 nan 4.350 nan 0.000 0.267 62 T C -0.789 173.814 174.700 -0.161 0.000 1.036 62 T CA 6.851 68.884 62.100 -0.112 0.000 1.148 62 T CB -2.232 66.584 68.868 -0.087 0.000 0.863 62 T HN -0.016 7.987 8.240 -0.115 0.168 0.436 63 P HA -0.185 nan 4.420 nan 0.000 0.216 63 P C 1.712 178.909 177.300 -0.173 0.000 1.150 63 P CA 3.407 66.367 63.100 -0.234 0.000 0.837 63 P CB -0.225 31.302 31.700 -0.288 0.000 0.786 64 H N -2.219 116.820 119.070 -0.052 0.000 2.326 64 H HA -0.235 nan 4.556 nan 0.000 0.301 64 H C 2.676 177.969 175.328 -0.060 0.000 1.081 64 H CA 3.685 59.705 56.048 -0.047 0.000 1.334 64 H CB -0.243 29.499 29.762 -0.033 0.000 1.385 64 H HN -0.774 7.153 8.280 -0.556 0.018 0.504 65 R N -0.600 119.926 120.500 0.044 0.000 2.105 65 R HA -0.376 nan 4.340 nan 0.000 0.239 65 R C 2.687 178.942 176.300 -0.075 0.000 1.135 65 R CA 3.604 59.697 56.100 -0.012 0.000 0.967 65 R CB -0.199 30.088 30.300 -0.023 0.000 0.861 65 R HN -0.078 8.213 8.270 0.035 0.000 0.442 66 I N -0.609 119.875 120.570 -0.142 0.000 2.202 66 I HA -0.454 nan 4.170 nan 0.000 0.242 66 I C 1.341 177.232 176.117 -0.377 0.000 1.091 66 I CA 3.644 64.761 61.300 -0.305 0.000 1.368 66 I CB -0.308 37.472 38.000 -0.365 0.000 1.058 66 I HN 0.337 8.472 8.210 -0.126 0.000 0.410 67 A N -0.351 122.345 122.820 -0.207 0.000 1.865 67 A HA -0.423 nan 4.320 nan 0.000 0.217 67 A C 1.504 179.090 177.584 0.004 0.000 1.191 67 A CA 3.585 55.573 52.037 -0.081 0.000 0.623 67 A CB -1.107 17.896 19.000 0.006 0.000 0.826 67 A HN -0.001 8.060 8.150 -0.149 0.000 0.444 68 K N -1.312 119.089 120.400 0.002 0.000 2.032 68 K HA -0.363 nan 4.320 nan 0.000 0.209 68 K C 1.989 178.601 176.600 0.021 0.000 1.048 68 K CA 3.080 59.379 56.287 0.020 0.000 0.927 68 K CB -0.066 32.440 32.500 0.010 0.000 0.712 68 K HN -0.277 7.971 8.250 -0.004 0.000 0.441 69 M N -0.063 119.532 119.600 -0.008 0.000 2.065 69 M HA -0.471 nan 4.480 nan 0.000 0.259 69 M C 2.353 178.692 176.300 0.064 0.000 1.069 69 M CA 3.727 59.024 55.300 -0.005 0.000 1.110 69 M CB 0.018 32.599 32.600 -0.032 0.000 1.328 69 M HN -0.375 7.890 8.290 -0.042 0.000 0.405 70 Y N -2.688 117.566 120.300 -0.077 0.000 2.070 70 Y HA -0.410 nan 4.550 nan 0.000 0.280 70 Y C 2.819 178.772 175.900 0.088 0.000 1.148 70 Y CA 1.696 59.788 58.100 -0.015 0.000 1.125 70 Y CB -1.159 37.443 38.460 0.238 0.000 0.975 70 Y HN -0.055 8.307 8.280 0.138 0.000 0.492 71 V N -0.934 119.142 119.914 0.270 0.000 2.270 71 V HA -0.398 nan 4.120 nan 0.000 0.245 71 V C 1.676 177.827 176.094 0.095 0.000 1.043 71 V CA 3.478 65.882 62.300 0.173 0.000 1.014 71 V CB -0.649 31.257 31.823 0.138 0.000 0.645 71 V HN -0.180 8.167 8.190 0.262 0.000 0.447 72 D N -3.960 116.477 120.400 0.060 0.000 2.216 72 D HA 0.024 nan 4.640 nan 0.000 0.208 72 D C 1.094 177.391 176.300 -0.004 0.000 0.960 72 D CA 2.254 56.270 54.000 0.026 0.000 0.861 72 D CB 0.503 41.313 40.800 0.017 0.000 0.985 72 D HN 0.191 8.493 8.370 0.065 0.107 0.493 73 E N -0.949 119.235 120.200 -0.027 0.000 2.611 73 E HA 0.071 nan 4.350 nan 0.000 0.284 73 E C 2.497 179.014 176.600 -0.140 0.000 0.800 73 E CA 1.002 57.358 56.400 -0.073 0.000 1.264 73 E CB 0.860 30.514 29.700 -0.076 0.000 1.735 73 E HN -0.571 7.688 8.360 -0.010 0.096 0.526 74 I N -3.037 117.382 120.570 -0.252 0.000 2.502 74 I HA -0.372 nan 4.170 nan 0.000 0.258 74 I C 0.215 176.045 176.117 -0.479 0.000 1.172 74 I CA 2.866 63.901 61.300 -0.441 0.000 1.430 74 I CB 0.057 37.659 38.000 -0.662 0.000 1.086 74 I HN -0.455 7.619 8.210 -0.227 0.000 0.440 75 F N -4.405 115.457 119.950 -0.145 0.000 2.683 75 F HA 0.385 nan 4.527 nan 0.000 0.306 75 F C 1.014 176.707 175.800 -0.178 0.000 1.102 75 F CA -2.648 55.232 58.000 -0.200 0.000 1.244 75 F CB 0.347 39.216 39.000 -0.218 0.000 1.029 75 F HN -0.717 7.429 8.300 -0.209 0.028 0.545 76 S N 2.682 118.371 115.700 -0.019 0.000 2.465 76 S HA -0.287 nan 4.470 nan 0.000 0.241 76 S C 2.593 177.100 174.600 -0.155 0.000 1.000 76 S CA 3.304 61.478 58.200 -0.044 0.000 0.964 76 S CB -0.551 62.632 63.200 -0.028 0.000 0.763 76 S HN 0.290 8.409 8.310 -0.058 0.156 0.512 77 G N 1.902 110.490 108.800 -0.354 0.000 2.559 77 G HA2 -0.163 nan 3.960 nan 0.000 0.216 77 G HA3 -0.163 nan 3.960 nan 0.000 0.216 77 G C 0.032 174.416 174.900 -0.859 0.000 1.126 77 G CA 1.376 45.898 45.100 -0.963 0.000 0.778 77 G HN 0.131 8.215 8.290 -0.267 0.046 0.543 78 L N -2.274 118.720 121.223 -0.381 0.000 2.376 78 L HA -0.198 nan 4.340 nan 0.000 0.219 78 L C -0.227 176.555 176.870 -0.147 0.000 1.133 78 L CA 0.946 55.640 54.840 -0.242 0.000 0.816 78 L CB 0.010 41.995 42.059 -0.124 0.000 0.933 78 L HN -0.509 7.420 8.230 -0.245 0.155 0.449 79 D N -1.551 118.792 120.400 -0.095 0.000 2.392 79 D HA 0.149 nan 4.640 nan 0.000 0.228 79 D C -0.084 176.297 176.300 0.134 0.000 1.074 79 D CA -1.832 52.193 54.000 0.041 0.000 0.838 79 D CB 0.585 41.419 40.800 0.057 0.000 1.067 79 D HN -0.747 7.396 8.370 -0.124 0.153 0.511 80 Y N 5.446 125.844 120.300 0.163 0.000 2.651 80 Y HA -0.351 nan 4.550 nan 0.000 0.296 80 Y C 1.021 176.977 175.900 0.094 0.000 1.150 80 Y CA 2.303 60.512 58.100 0.182 0.000 1.348 80 Y CB -0.544 37.918 38.460 0.003 0.000 0.983 80 Y HN 0.565 9.059 8.280 0.357 0.000 0.555 81 A N -0.175 122.760 122.820 0.191 0.000 2.119 81 A HA -0.191 nan 4.320 nan 0.000 0.217 81 A C 0.886 178.531 177.584 0.102 0.000 1.153 81 A CA 2.225 54.333 52.037 0.117 0.000 0.692 81 A CB -0.831 18.219 19.000 0.083 0.000 0.799 81 A HN -0.077 8.425 8.150 0.180 -0.244 0.458 82 N N -2.505 116.279 118.700 0.139 0.000 2.322 82 N HA 0.035 nan 4.740 nan 0.000 0.194 82 N C -0.827 174.674 175.510 -0.015 0.000 1.126 82 N CA -0.362 52.757 53.050 0.114 0.000 0.845 82 N CB 0.870 39.465 38.487 0.181 0.000 0.976 82 N HN -0.250 8.088 8.380 0.195 0.158 0.475 83 F N 2.968 122.699 119.950 -0.365 0.000 2.518 83 F HA -0.061 nan 4.527 nan 0.000 0.359 83 F C -1.823 173.729 175.800 -0.413 0.000 1.118 83 F CA -1.662 55.832 58.000 -0.843 0.000 1.287 83 F CB 1.166 39.789 39.000 -0.628 0.000 1.132 83 F HN -0.635 7.528 8.300 0.081 0.186 0.587 84 P HA 0.025 nan 4.420 nan 0.000 0.272 84 P C -1.972 175.227 177.300 -0.169 0.000 1.230 84 P CA -0.606 62.245 63.100 -0.416 0.000 0.788 84 P CB 0.771 32.180 31.700 -0.486 0.000 0.949 85 K N -0.094 120.257 120.400 -0.082 0.000 2.316 85 K HA 0.038 nan 4.320 nan 0.000 0.289 85 K C -0.619 175.972 176.600 -0.016 0.000 1.070 85 K CA -0.326 55.956 56.287 -0.010 0.000 0.928 85 K CB 0.326 32.819 32.500 -0.011 0.000 1.039 85 K HN 0.173 8.365 8.250 -0.097 0.000 0.480 86 I N 3.765 124.353 120.570 0.030 0.000 2.396 86 I HA 0.037 nan 4.170 nan 0.000 0.292 86 I C -0.774 175.354 176.117 0.018 0.000 0.999 86 I CA -0.610 60.704 61.300 0.023 0.000 1.310 86 I CB 1.250 39.295 38.000 0.075 0.000 1.404 86 I HN 0.245 8.498 8.210 0.072 0.000 0.496 87 T N 5.248 119.806 114.554 0.008 0.000 2.841 87 T HA 0.352 nan 4.350 nan 0.000 0.285 87 T C -1.656 173.053 174.700 0.014 0.000 0.991 87 T CA -1.190 60.917 62.100 0.011 0.000 0.966 87 T CB 1.480 70.353 68.868 0.008 0.000 0.962 87 T HN 0.124 8.364 8.240 -0.001 0.000 0.438 88 L N 3.643 124.877 121.223 0.018 0.000 2.362 88 L HA 0.958 nan 4.340 nan 0.000 0.271 88 L C -0.557 176.331 176.870 0.029 0.000 1.002 88 L CA -1.311 53.544 54.840 0.024 0.000 0.818 88 L CB 2.372 44.445 42.059 0.022 0.000 1.298 88 L HN 0.190 8.431 8.230 0.018 0.000 0.420 89 I N -1.658 118.935 120.570 0.038 0.000 2.493 89 I HA 0.441 nan 4.170 nan 0.000 0.298 89 I C -1.004 175.137 176.117 0.040 0.000 0.998 89 I CA -1.858 59.464 61.300 0.036 0.000 1.137 89 I CB 3.014 41.035 38.000 0.036 0.000 1.310 89 I HN 0.889 9.128 8.210 0.049 0.000 0.445 90 E N 4.634 124.853 120.200 0.032 0.000 2.415 90 E HA -0.248 nan 4.350 nan 0.000 0.263 90 E C -0.214 176.408 176.600 0.036 0.000 0.995 90 E CA 0.400 56.819 56.400 0.032 0.000 0.915 90 E CB 0.635 30.349 29.700 0.024 0.000 0.951 90 E HN 0.437 8.814 8.360 0.027 0.000 0.449 91 N N 8.160 126.884 118.700 0.041 0.000 3.027 91 N HA -0.082 nan 4.740 nan 0.000 0.309 91 N C 0.488 176.014 175.510 0.027 0.000 1.222 91 N CA -0.709 52.365 53.050 0.040 0.000 1.187 91 N CB -1.123 37.393 38.487 0.048 0.000 1.458 91 N HN 0.279 8.685 8.380 0.042 0.000 0.535 92 K N 3.441 123.855 120.400 0.023 0.000 2.228 92 K HA -0.176 nan 4.320 nan 0.000 0.202 92 K C 0.746 177.355 176.600 0.014 0.000 1.051 92 K CA 2.723 59.020 56.287 0.017 0.000 0.960 92 K CB -0.014 32.495 32.500 0.016 0.000 0.743 92 K HN 0.255 8.463 8.250 0.026 0.058 0.458 93 M N -3.741 115.868 119.600 0.015 0.000 2.629 93 M HA -0.125 nan 4.480 nan 0.000 0.257 93 M C -0.602 175.703 176.300 0.008 0.000 1.071 93 M CA 0.064 55.370 55.300 0.011 0.000 1.077 93 M CB -0.537 32.069 32.600 0.011 0.000 1.423 93 M HN -0.534 7.743 8.290 0.019 0.025 0.508 94 K N -4.286 116.120 120.400 0.010 0.000 3.150 94 K HA -0.391 nan 4.320 nan 0.000 0.267 94 K C -0.540 176.060 176.600 0.000 0.000 1.028 94 K CA -0.034 56.257 56.287 0.006 0.000 0.753 94 K CB -2.654 29.849 32.500 0.004 0.000 1.288 94 K HN -0.523 7.608 8.250 0.014 0.127 0.473 95 V N -0.452 119.461 119.914 -0.001 0.000 2.479 95 V HA -0.123 nan 4.120 nan 0.000 0.281 95 V C -0.035 176.046 176.094 -0.021 0.000 1.031 95 V CA 1.359 63.649 62.300 -0.016 0.000 1.038 95 V CB -0.124 31.683 31.823 -0.027 0.000 0.981 95 V HN -0.345 8.151 8.190 0.006 -0.302 0.478 96 D N 3.739 124.123 120.400 -0.027 0.000 2.513 96 D HA 0.045 nan 4.640 nan 0.000 0.222 96 D C -0.485 175.789 176.300 -0.044 0.000 1.210 96 D CA -0.213 53.769 54.000 -0.030 0.000 0.825 96 D CB 0.754 41.540 40.800 -0.022 0.000 1.037 96 D HN 0.280 8.635 8.370 -0.025 0.000 0.506 97 E N 0.087 120.257 120.200 -0.050 0.000 2.244 97 E HA 0.157 nan 4.350 nan 0.000 0.266 97 E C -0.965 175.593 176.600 -0.070 0.000 0.914 97 E CA -1.407 54.964 56.400 -0.049 0.000 0.794 97 E CB 1.891 31.574 29.700 -0.029 0.000 1.210 97 E HN -0.387 7.884 8.360 -0.052 0.058 0.414 98 M N -1.034 118.546 119.600 -0.033 0.000 2.248 98 M HA 0.254 nan 4.480 nan 0.000 0.337 98 M C -0.506 175.748 176.300 -0.077 0.000 1.121 98 M CA 0.627 55.916 55.300 -0.019 0.000 1.155 98 M CB 0.673 33.400 32.600 0.211 0.000 1.514 98 M HN 0.059 8.341 8.290 -0.014 0.000 0.452 99 V N 3.749 123.528 119.914 -0.224 0.000 2.417 99 V HA 0.364 nan 4.120 nan 0.000 0.291 99 V C -1.082 174.987 176.094 -0.041 0.000 1.024 99 V CA -0.465 61.725 62.300 -0.183 0.000 0.861 99 V CB 1.423 33.028 31.823 -0.364 0.000 0.985 99 V HN 0.655 8.614 8.190 -0.386 0.000 0.436 100 T N 7.709 122.288 114.554 0.041 0.000 2.812 100 T HA 0.504 nan 4.350 nan 0.000 0.282 100 T C -0.985 173.759 174.700 0.073 0.000 0.990 100 T CA -0.789 61.370 62.100 0.099 0.000 0.960 100 T CB 1.183 70.124 68.868 0.122 0.000 0.948 100 T HN 0.166 8.420 8.240 0.024 0.000 0.438 101 V N 8.299 128.269 119.914 0.093 0.000 2.334 101 V HA 0.396 nan 4.120 nan 0.000 0.281 101 V C -1.584 174.537 176.094 0.044 0.000 1.016 101 V CA -1.073 61.263 62.300 0.061 0.000 0.832 101 V CB 1.076 32.945 31.823 0.076 0.000 0.999 101 V HN 1.167 9.325 8.190 0.124 0.106 0.439 102 R N 4.825 125.321 120.500 -0.006 0.000 2.787 102 R HA 0.487 nan 4.340 nan 0.000 0.271 102 R C -0.477 175.808 176.300 -0.025 0.000 0.993 102 R CA -1.318 54.763 56.100 -0.033 0.000 0.993 102 R CB 1.810 32.021 30.300 -0.149 0.000 1.155 102 R HN 0.295 8.551 8.270 -0.023 0.000 0.486 103 D N -2.493 117.903 120.400 -0.007 0.000 2.723 103 D HA -0.352 nan 4.640 nan 0.000 0.236 103 D C -0.309 175.996 176.300 0.009 0.000 1.138 103 D CA 1.592 55.595 54.000 0.005 0.000 0.676 103 D CB -1.480 39.324 40.800 0.006 0.000 1.069 103 D HN 0.144 8.516 8.370 0.002 0.000 0.430 104 I N -0.139 120.440 120.570 0.016 0.000 2.452 104 I HA -0.109 nan 4.170 nan 0.000 0.287 104 I C 0.319 176.444 176.117 0.014 0.000 1.079 104 I CA 0.299 61.609 61.300 0.017 0.000 1.387 104 I CB 0.458 38.474 38.000 0.026 0.000 1.404 104 I HN 0.157 8.380 8.210 0.022 0.000 0.522 105 T N 9.476 124.035 114.554 0.008 0.000 2.871 105 T HA -0.001 nan 4.350 nan 0.000 0.296 105 T C -0.915 173.787 174.700 0.004 0.000 0.998 105 T CA 1.374 63.477 62.100 0.004 0.000 1.162 105 T CB -0.321 68.546 68.868 -0.001 0.000 0.947 105 T HN 0.418 8.662 8.240 0.007 0.000 0.536 106 L N 8.360 129.584 121.223 0.002 0.000 2.441 106 L HA 0.506 nan 4.340 nan 0.000 0.270 106 L C -2.435 174.427 176.870 -0.012 0.000 0.973 106 L CA -0.277 54.563 54.840 -0.000 0.000 0.842 106 L CB 3.743 45.807 42.059 0.010 0.000 1.239 106 L HN 0.510 8.740 8.230 0.001 0.000 0.406 107 T N 1.775 116.314 114.554 -0.024 0.000 2.840 107 T HA 0.613 nan 4.350 nan 0.000 0.287 107 T C -1.341 173.328 174.700 -0.051 0.000 0.991 107 T CA -1.866 60.211 62.100 -0.038 0.000 0.964 107 T CB 1.285 70.124 68.868 -0.048 0.000 0.954 107 T HN 0.100 8.325 8.240 -0.025 0.000 0.438 108 S N 3.757 119.426 115.700 -0.052 0.000 2.851 108 S HA 0.650 nan 4.470 nan 0.000 0.317 108 S C -1.866 172.703 174.600 -0.051 0.000 1.144 108 S CA -1.937 56.233 58.200 -0.051 0.000 0.862 108 S CB 2.723 65.907 63.200 -0.026 0.000 1.259 108 S HN 0.648 8.928 8.310 -0.050 0.000 0.564 109 T N 3.306 117.846 114.554 -0.024 0.000 2.881 109 T HA 0.554 nan 4.350 nan 0.000 0.290 109 T C -1.350 173.388 174.700 0.062 0.000 1.000 109 T CA -0.480 61.620 62.100 -0.000 0.000 0.978 109 T CB 2.216 71.057 68.868 -0.045 0.000 0.997 109 T HN -0.142 8.094 8.240 -0.007 0.000 0.443 110 S N 5.533 121.322 115.700 0.148 0.000 2.549 110 S HA 0.226 nan 4.470 nan 0.000 0.279 110 S C 1.288 176.052 174.600 0.273 0.000 1.321 110 S CA 0.128 58.479 58.200 0.251 0.000 1.054 110 S CB 1.004 64.421 63.200 0.362 0.000 0.899 110 S HN 0.803 9.100 8.310 0.155 0.105 0.497 111 E N 5.588 125.932 120.200 0.240 0.000 2.358 111 E HA -0.212 nan 4.350 nan 0.000 0.195 111 E C 0.932 177.634 176.600 0.169 0.000 1.010 111 E CA 1.981 58.502 56.400 0.202 0.000 0.856 111 E CB -0.243 29.469 29.700 0.020 0.000 0.795 111 E HN 0.452 8.958 8.360 0.244 0.000 0.504 112 H N -2.187 116.944 119.070 0.101 0.000 2.428 112 H HA -0.098 nan 4.556 nan 0.000 0.296 112 H C 0.761 175.887 175.328 -0.336 0.000 1.062 112 H CA 2.489 58.460 56.048 -0.127 0.000 1.350 112 H CB 0.563 30.227 29.762 -0.164 0.000 1.403 112 H HN 0.138 8.638 8.280 0.449 0.049 0.533 113 H N -4.155 115.102 119.070 0.313 0.000 3.398 113 H HA 0.101 nan 4.556 nan 0.000 0.260 113 H C -0.436 175.101 175.328 0.348 0.000 1.189 113 H CA -0.876 55.313 56.048 0.234 0.000 1.145 113 H CB 2.471 32.348 29.762 0.192 0.000 1.599 113 H HN -0.828 7.699 8.280 0.412 0.000 0.615 114 F N -1.268 118.795 119.950 0.188 0.000 3.074 114 F HA -0.385 nan 4.527 nan 0.000 0.287 114 F C -1.134 174.770 175.800 0.173 0.000 0.932 114 F CA 1.229 59.331 58.000 0.170 0.000 0.995 114 F CB -2.996 36.090 39.000 0.144 0.000 0.966 114 F HN -0.324 8.391 8.300 0.690 0.000 0.721 115 V N -0.909 119.196 119.914 0.319 0.000 2.815 115 V HA 0.205 nan 4.120 nan 0.000 0.314 115 V C 0.048 176.233 176.094 0.152 0.000 1.064 115 V CA -1.535 60.895 62.300 0.218 0.000 0.952 115 V CB 3.429 35.392 31.823 0.234 0.000 1.020 115 V HN -0.717 7.683 8.190 0.355 0.003 0.439 116 T N 6.970 121.572 114.554 0.080 0.000 2.933 116 T HA -0.043 nan 4.350 nan 0.000 0.306 116 T C -0.778 174.004 174.700 0.137 0.000 1.045 116 T CA 2.263 64.383 62.100 0.032 0.000 1.143 116 T CB -0.366 68.412 68.868 -0.150 0.000 1.003 116 T HN 0.427 8.695 8.240 0.047 0.000 0.540 117 I N 6.423 127.012 120.570 0.033 0.000 2.439 117 I HA 0.405 nan 4.170 nan 0.000 0.285 117 I C -2.500 173.605 176.117 -0.021 0.000 1.021 117 I CA -0.691 60.561 61.300 -0.080 0.000 1.091 117 I CB 2.576 40.447 38.000 -0.215 0.000 1.242 117 I HN 0.437 8.642 8.210 -0.008 0.000 0.439 118 D N 7.963 128.390 120.400 0.044 0.000 2.492 118 D HA 0.768 nan 4.640 nan 0.000 0.248 118 D C -1.614 174.693 176.300 0.012 0.000 1.101 118 D CA -1.715 52.317 54.000 0.054 0.000 0.840 118 D CB 2.953 43.847 40.800 0.157 0.000 1.209 118 D HN 0.402 8.809 8.370 0.061 0.000 0.524 119 G N 3.384 112.181 108.800 -0.005 0.000 2.706 119 G HA2 0.682 nan 3.960 nan 0.000 0.307 119 G HA3 0.682 nan 3.960 nan 0.000 0.307 119 G C -2.940 171.960 174.900 -0.001 0.000 1.307 119 G CA 0.150 45.245 45.100 -0.008 0.000 0.790 119 G HN 0.832 9.119 8.290 -0.006 0.000 0.503 120 K N -1.872 118.529 120.400 0.002 0.000 2.501 120 K HA 0.747 nan 4.320 nan 0.000 0.252 120 K C -2.171 174.440 176.600 0.019 0.000 0.934 120 K CA -1.165 55.127 56.287 0.008 0.000 0.797 120 K CB 4.869 37.371 32.500 0.003 0.000 1.270 120 K HN 0.579 8.829 8.250 -0.000 0.000 0.431 121 A N 2.862 125.699 122.820 0.028 0.000 2.320 121 A HA 0.881 nan 4.320 nan 0.000 0.334 121 A C -1.754 175.862 177.584 0.054 0.000 1.147 121 A CA -2.054 50.010 52.037 0.045 0.000 0.820 121 A CB 2.833 21.862 19.000 0.049 0.000 1.218 121 A HN 0.756 8.817 8.150 0.025 0.104 0.482 122 T N 3.269 117.874 114.554 0.085 0.000 2.847 122 T HA 0.620 nan 4.350 nan 0.000 0.291 122 T C -1.792 173.024 174.700 0.194 0.000 0.998 122 T CA -0.070 62.100 62.100 0.116 0.000 0.967 122 T CB 1.303 70.220 68.868 0.082 0.000 0.954 122 T HN 0.388 8.687 8.240 0.097 0.000 0.441 123 V N 6.803 126.807 119.914 0.150 0.000 2.604 123 V HA 0.972 nan 4.120 nan 0.000 0.305 123 V C -2.354 173.805 176.094 0.108 0.000 1.043 123 V CA -1.741 60.614 62.300 0.092 0.000 0.888 123 V CB 3.276 35.130 31.823 0.053 0.000 0.995 123 V HN 0.940 9.204 8.190 0.124 0.000 0.429 124 A N 5.285 128.071 122.820 -0.056 0.000 2.515 124 A HA 1.116 nan 4.320 nan 0.000 0.298 124 A C -3.015 174.509 177.584 -0.099 0.000 1.059 124 A CA -1.162 50.856 52.037 -0.031 0.000 0.698 124 A CB 3.566 22.560 19.000 -0.011 0.000 1.289 124 A HN 0.494 8.484 8.150 -0.266 0.000 0.404 125 Y N -3.385 116.908 120.300 -0.011 0.000 2.624 125 Y HA 0.810 nan 4.550 nan 0.000 0.334 125 Y C -3.044 172.996 175.900 0.233 0.000 1.155 125 Y CA -2.132 56.040 58.100 0.121 0.000 1.046 125 Y CB 2.754 41.235 38.460 0.036 0.000 1.316 125 Y HN 0.628 8.935 8.280 0.046 0.000 0.457 126 I N 1.044 121.754 120.570 0.232 0.000 2.328 126 I HA 0.373 nan 4.170 nan 0.000 0.287 126 I C -1.999 174.166 176.117 0.081 0.000 1.012 126 I CA -3.340 57.972 61.300 0.020 0.000 1.195 126 I CB 0.746 38.751 38.000 0.009 0.000 1.350 126 I HN -0.087 8.392 8.210 0.448 0.000 0.464 127 P HA -0.128 nan 4.420 nan 0.000 0.262 127 P C -1.966 175.396 177.300 0.103 0.000 1.182 127 P CA 0.363 63.540 63.100 0.129 0.000 0.761 127 P CB 0.367 32.087 31.700 0.033 0.000 0.795 128 K N 5.536 126.013 120.400 0.128 0.000 3.533 128 K HA -0.000 nan 4.320 nan 0.000 0.215 128 K C 0.337 176.975 176.600 0.063 0.000 1.143 128 K CA 0.600 56.933 56.287 0.077 0.000 1.479 128 K CB 1.195 33.739 32.500 0.073 0.000 2.075 128 K HN 0.260 8.616 8.250 0.176 0.000 0.476 129 D N -2.318 118.118 120.400 0.059 0.000 2.249 129 D HA 0.132 nan 4.640 nan 0.000 0.205 129 D C -0.742 175.591 176.300 0.054 0.000 0.962 129 D CA 1.809 55.837 54.000 0.046 0.000 0.860 129 D CB 1.263 42.084 40.800 0.035 0.000 0.955 129 D HN 0.311 8.717 8.370 0.061 0.000 0.505 130 S N -3.768 111.977 115.700 0.074 0.000 2.595 130 S HA 0.622 nan 4.470 nan 0.000 0.281 130 S C -1.594 173.087 174.600 0.136 0.000 1.117 130 S CA -1.178 57.070 58.200 0.080 0.000 0.873 130 S CB 3.304 66.537 63.200 0.055 0.000 1.108 130 S HN -0.473 7.888 8.310 0.086 0.000 0.477 131 V N 0.488 120.480 119.914 0.131 0.000 2.417 131 V HA 0.484 nan 4.120 nan 0.000 0.291 131 V C -1.251 174.927 176.094 0.139 0.000 1.024 131 V CA -1.105 61.316 62.300 0.200 0.000 0.861 131 V CB 1.824 33.731 31.823 0.141 0.000 0.985 131 V HN 0.723 8.969 8.190 0.093 0.000 0.436 132 I N 7.204 127.854 120.570 0.133 0.000 2.581 132 I HA 0.351 nan 4.170 nan 0.000 0.288 132 I C -0.213 175.941 176.117 0.062 0.000 1.047 132 I CA -1.090 60.225 61.300 0.025 0.000 1.374 132 I CB 2.488 40.414 38.000 -0.122 0.000 1.423 132 I HN -0.151 8.210 8.210 0.252 0.000 0.549 133 G N 5.899 114.717 108.800 0.031 0.000 2.313 133 G HA2 -0.048 nan 3.960 nan 0.000 0.250 133 G HA3 -0.048 nan 3.960 nan 0.000 0.250 133 G C 0.873 175.793 174.900 0.033 0.000 1.281 133 G CA -0.296 44.823 45.100 0.032 0.000 0.917 133 G HN -0.023 8.277 8.290 0.016 0.000 0.501 134 L N 3.938 125.191 121.223 0.049 0.000 2.010 134 L HA -0.614 nan 4.340 nan 0.000 0.219 134 L C 1.829 178.715 176.870 0.026 0.000 1.077 134 L CA 3.304 58.175 54.840 0.051 0.000 0.773 134 L CB -0.272 41.816 42.059 0.047 0.000 0.892 134 L HN 0.421 8.683 8.230 0.054 0.000 0.436 135 S N -2.848 112.858 115.700 0.011 0.000 2.419 135 S HA -0.299 nan 4.470 nan 0.000 0.235 135 S C 1.412 176.000 174.600 -0.021 0.000 1.019 135 S CA 2.875 61.073 58.200 -0.004 0.000 0.982 135 S CB -0.767 62.428 63.200 -0.010 0.000 0.789 135 S HN -0.058 8.259 8.310 0.012 0.000 0.490 136 K N 1.434 121.818 120.400 -0.026 0.000 2.147 136 K HA -0.239 nan 4.320 nan 0.000 0.205 136 K C 2.178 178.747 176.600 -0.051 0.000 1.049 136 K CA 1.969 58.224 56.287 -0.054 0.000 0.936 136 K CB -0.912 31.560 32.500 -0.048 0.000 0.722 136 K HN -0.266 7.842 8.250 -0.013 0.134 0.446 137 I N -0.155 120.401 120.570 -0.024 0.000 2.179 137 I HA -0.554 nan 4.170 nan 0.000 0.242 137 I C 1.470 177.589 176.117 0.004 0.000 1.088 137 I CA 3.828 65.122 61.300 -0.010 0.000 1.357 137 I CB -0.552 37.458 38.000 0.016 0.000 1.051 137 I HN -0.413 7.774 8.210 -0.011 0.016 0.409 138 N N -0.325 118.376 118.700 0.001 0.000 2.084 138 N HA -0.358 nan 4.740 nan 0.000 0.190 138 N C 2.325 177.829 175.510 -0.010 0.000 1.030 138 N CA 3.787 56.839 53.050 0.003 0.000 0.849 138 N CB -0.203 38.283 38.487 -0.002 0.000 1.012 138 N HN -0.764 7.617 8.380 0.001 0.000 0.423 139 R N -0.386 120.089 120.500 -0.043 0.000 2.091 139 R HA -0.316 nan 4.340 nan 0.000 0.238 139 R C 2.591 178.830 176.300 -0.101 0.000 1.136 139 R CA 3.403 59.453 56.100 -0.083 0.000 0.959 139 R CB -0.199 30.022 30.300 -0.132 0.000 0.856 139 R HN 0.103 8.346 8.270 -0.044 0.000 0.437 140 I N -0.404 120.107 120.570 -0.098 0.000 2.252 140 I HA -0.451 nan 4.170 nan 0.000 0.245 140 I C 1.742 177.979 176.117 0.200 0.000 1.102 140 I CA 4.182 65.463 61.300 -0.031 0.000 1.385 140 I CB -0.220 37.807 38.000 0.045 0.000 1.064 140 I HN 0.036 8.193 8.210 -0.088 0.000 0.414 141 V N 0.210 120.210 119.914 0.143 0.000 2.255 141 V HA -0.594 nan 4.120 nan 0.000 0.247 141 V C 1.965 178.139 176.094 0.133 0.000 1.051 141 V CA 4.680 67.075 62.300 0.158 0.000 1.018 141 V CB -0.920 30.953 31.823 0.083 0.000 0.641 141 V HN -0.141 8.096 8.190 0.079 0.000 0.445 142 Q N -0.526 119.311 119.800 0.061 0.000 2.135 142 Q HA -0.398 nan 4.340 nan 0.000 0.204 142 Q C 2.092 178.091 176.000 -0.001 0.000 0.981 142 Q CA 3.189 59.003 55.803 0.018 0.000 0.856 142 Q CB -0.026 28.708 28.738 -0.007 0.000 0.902 142 Q HN -0.237 8.059 8.270 0.043 0.000 0.425 143 F N 1.449 121.291 119.950 -0.181 0.000 2.046 143 F HA -0.401 nan 4.527 nan 0.000 0.297 143 F C 1.983 177.580 175.800 -0.339 0.000 1.123 143 F CA 3.490 61.282 58.000 -0.347 0.000 1.199 143 F CB -0.014 38.619 39.000 -0.613 0.000 0.972 143 F HN -0.273 8.004 8.300 0.091 0.078 0.474 144 F N -3.320 116.559 119.950 -0.119 0.000 2.365 144 F HA -0.319 nan 4.527 nan 0.000 0.300 144 F C 0.815 176.521 175.800 -0.157 0.000 1.090 144 F CA 2.718 60.602 58.000 -0.194 0.000 1.408 144 F CB -0.553 38.458 39.000 0.019 0.000 1.060 144 F HN -0.485 7.884 8.300 0.115 0.000 0.534 145 A N -2.853 119.990 122.820 0.039 0.000 1.968 145 A HA -0.153 nan 4.320 nan 0.000 0.217 145 A C 0.923 178.470 177.584 -0.063 0.000 1.169 145 A CA 1.735 53.774 52.037 0.004 0.000 0.638 145 A CB 0.098 19.101 19.000 0.005 0.000 0.812 145 A HN -0.320 7.750 8.150 0.064 0.118 0.446 146 Q N -2.155 117.562 119.800 -0.140 0.000 3.141 146 Q HA -0.042 nan 4.340 nan 0.000 0.304 146 Q C -1.309 174.625 176.000 -0.110 0.000 1.305 146 Q CA -0.800 54.911 55.803 -0.152 0.000 0.929 146 Q CB -2.200 26.425 28.738 -0.189 0.000 1.701 146 Q HN -0.362 7.692 8.270 -0.176 0.111 0.483 147 R N -1.064 119.428 120.500 -0.014 0.000 2.692 147 R HA 0.296 nan 4.340 nan 0.000 0.269 147 R C -3.179 173.130 176.300 0.015 0.000 1.030 147 R CA -2.633 53.475 56.100 0.013 0.000 0.882 147 R CB 2.287 32.523 30.300 -0.106 0.000 1.250 147 R HN -0.128 8.068 8.270 -0.014 0.065 0.465 148 P HA -0.025 nan 4.420 nan 0.000 0.275 148 P C -1.756 175.504 177.300 -0.067 0.000 1.276 148 P CA 0.035 62.997 63.100 -0.230 0.000 0.782 148 P CB 0.246 31.656 31.700 -0.483 0.000 0.851 149 Q N 4.471 124.281 119.800 0.016 0.000 2.385 149 Q HA 0.409 nan 4.340 nan 0.000 0.262 149 Q C -1.511 174.569 176.000 0.132 0.000 1.050 149 Q CA -1.832 54.008 55.803 0.061 0.000 0.903 149 Q CB 4.325 33.099 28.738 0.061 0.000 1.325 149 Q HN 0.836 9.123 8.270 0.029 0.000 0.485 150 V N 0.910 120.905 119.914 0.135 0.000 2.524 150 V HA 0.200 nan 4.120 nan 0.000 0.297 150 V C 0.297 176.475 176.094 0.140 0.000 1.035 150 V CA -0.911 61.497 62.300 0.180 0.000 0.867 150 V CB 2.284 34.207 31.823 0.168 0.000 1.004 150 V HN 0.201 8.450 8.190 0.099 0.000 0.426 151 Q N 7.612 127.519 119.800 0.178 0.000 2.133 151 Q HA -0.428 nan 4.340 nan 0.000 0.208 151 Q C 1.350 177.405 176.000 0.091 0.000 0.991 151 Q CA 3.811 59.701 55.803 0.144 0.000 0.867 151 Q CB 0.151 29.018 28.738 0.215 0.000 0.911 151 Q HN 0.673 9.095 8.270 0.252 0.000 0.417 152 E N -2.284 117.964 120.200 0.081 0.000 2.118 152 E HA -0.313 nan 4.350 nan 0.000 0.195 152 E C 2.452 179.076 176.600 0.040 0.000 0.992 152 E CA 3.447 59.879 56.400 0.054 0.000 0.804 152 E CB -0.832 28.895 29.700 0.046 0.000 0.741 152 E HN 0.476 8.873 8.360 0.093 0.018 0.458 153 R N -0.669 119.859 120.500 0.047 0.000 2.062 153 R HA -0.200 nan 4.340 nan 0.000 0.229 153 R C 2.100 178.406 176.300 0.009 0.000 1.128 153 R CA 2.744 58.861 56.100 0.028 0.000 0.960 153 R CB 0.033 30.357 30.300 0.041 0.000 0.855 153 R HN -0.405 7.795 8.270 0.066 0.110 0.432 154 L N -1.152 120.089 121.223 0.029 0.000 2.021 154 L HA -0.430 nan 4.340 nan 0.000 0.215 154 L C 1.669 178.528 176.870 -0.018 0.000 1.074 154 L CA 3.628 58.480 54.840 0.021 0.000 0.760 154 L CB -0.493 41.599 42.059 0.055 0.000 0.889 154 L HN 0.063 8.324 8.230 0.052 0.000 0.433 155 T N 0.885 115.440 114.554 0.003 0.000 2.684 155 T HA -0.399 nan 4.350 nan 0.000 0.267 155 T C 2.402 177.075 174.700 -0.045 0.000 1.036 155 T CA 4.851 66.948 62.100 -0.006 0.000 1.148 155 T CB -0.694 68.187 68.868 0.021 0.000 0.863 155 T HN -0.168 8.087 8.240 0.025 0.000 0.436 156 Q N 0.862 120.635 119.800 -0.044 0.000 2.030 156 Q HA -0.375 nan 4.340 nan 0.000 0.204 156 Q C 2.261 178.188 176.000 -0.123 0.000 0.986 156 Q CA 3.444 59.210 55.803 -0.061 0.000 0.843 156 Q CB -0.785 27.931 28.738 -0.036 0.000 0.904 156 Q HN -0.590 7.597 8.270 -0.022 0.069 0.420 157 Q N -0.325 119.365 119.800 -0.183 0.000 2.045 157 Q HA -0.356 nan 4.340 nan 0.000 0.206 157 Q C 2.594 178.278 176.000 -0.526 0.000 0.991 157 Q CA 3.259 58.830 55.803 -0.387 0.000 0.851 157 Q CB -0.107 28.319 28.738 -0.521 0.000 0.911 157 Q HN 0.031 8.222 8.270 -0.131 0.000 0.418 158 I N -0.663 119.659 120.570 -0.413 0.000 2.208 158 I HA -0.522 nan 4.170 nan 0.000 0.245 158 I C 2.012 178.048 176.117 -0.135 0.000 1.097 158 I CA 3.642 64.800 61.300 -0.235 0.000 1.363 158 I CB -0.373 37.589 38.000 -0.064 0.000 1.051 158 I HN -0.284 7.742 8.210 -0.307 0.000 0.413 159 L N -0.121 121.030 121.223 -0.120 0.000 1.989 159 L HA -0.378 nan 4.340 nan 0.000 0.211 159 L C 1.637 178.462 176.870 -0.075 0.000 1.071 159 L CA 3.635 58.420 54.840 -0.092 0.000 0.749 159 L CB -0.350 41.660 42.059 -0.081 0.000 0.890 159 L HN -0.357 7.800 8.230 -0.122 0.000 0.431 160 I N -1.566 118.953 120.570 -0.086 0.000 2.179 160 I HA -0.671 nan 4.170 nan 0.000 0.242 160 I C 1.597 177.701 176.117 -0.021 0.000 1.088 160 I CA 4.406 65.673 61.300 -0.054 0.000 1.357 160 I CB -0.635 37.330 38.000 -0.058 0.000 1.051 160 I HN -0.078 8.065 8.210 -0.111 0.000 0.409 161 A N -0.044 122.763 122.820 -0.022 0.000 1.892 161 A HA -0.369 nan 4.320 nan 0.000 0.218 161 A C 2.069 179.720 177.584 0.112 0.000 1.188 161 A CA 3.424 55.541 52.037 0.134 0.000 0.631 161 A CB -0.954 18.223 19.000 0.295 0.000 0.822 161 A HN 0.261 8.335 8.150 -0.126 0.000 0.447 162 L N -2.619 118.627 121.223 0.039 0.000 2.027 162 L HA -0.490 nan 4.340 nan 0.000 0.206 162 L C 2.412 179.261 176.870 -0.036 0.000 1.074 162 L CA 3.054 57.883 54.840 -0.019 0.000 0.745 162 L CB -0.344 41.670 42.059 -0.074 0.000 0.898 162 L HN -0.236 7.999 8.230 0.008 0.000 0.433 163 Q N -1.421 118.365 119.800 -0.024 0.000 2.096 163 Q HA -0.443 nan 4.340 nan 0.000 0.204 163 Q C 2.817 178.816 176.000 -0.002 0.000 0.982 163 Q CA 3.738 59.535 55.803 -0.010 0.000 0.850 163 Q CB -0.204 28.530 28.738 -0.005 0.000 0.901 163 Q HN 0.183 8.436 8.270 -0.027 0.000 0.422 164 T N 2.485 117.042 114.554 0.005 0.000 2.643 164 T HA -0.203 nan 4.350 nan 0.000 0.264 164 T C 2.494 177.200 174.700 0.010 0.000 1.045 164 T CA 4.438 66.542 62.100 0.008 0.000 1.155 164 T CB -0.406 68.470 68.868 0.014 0.000 0.863 164 T HN 0.015 8.260 8.240 0.009 0.000 0.420 165 L N -0.330 120.908 121.223 0.025 0.000 2.083 165 L HA -0.311 nan 4.340 nan 0.000 0.209 165 L C 1.912 178.778 176.870 -0.008 0.000 1.083 165 L CA 2.857 57.711 54.840 0.023 0.000 0.752 165 L CB -0.085 42.011 42.059 0.061 0.000 0.899 165 L HN -0.183 8.074 8.230 0.044 0.000 0.433 166 L N -5.838 115.363 121.223 -0.037 0.000 2.418 166 L HA -0.037 nan 4.340 nan 0.000 0.218 166 L C 0.830 177.704 176.870 0.008 0.000 1.125 166 L CA 0.279 55.093 54.840 -0.044 0.000 0.835 166 L CB 0.230 42.218 42.059 -0.120 0.000 0.953 166 L HN 0.110 8.314 8.230 -0.043 0.000 0.454 167 G N -1.303 107.503 108.800 0.009 0.000 2.246 167 G HA2 -0.409 nan 3.960 nan 0.000 0.273 167 G HA3 -0.409 nan 3.960 nan 0.000 0.273 167 G C -1.295 173.625 174.900 0.033 0.000 1.055 167 G CA 0.788 45.900 45.100 0.019 0.000 0.851 167 G HN -0.452 7.801 8.290 0.002 0.038 0.500 168 T N -1.850 112.728 114.554 0.040 0.000 2.923 168 T HA 0.208 nan 4.350 nan 0.000 0.311 168 T C -2.284 172.451 174.700 0.059 0.000 1.183 168 T CA -1.073 61.064 62.100 0.062 0.000 1.020 168 T CB 2.957 71.891 68.868 0.111 0.000 1.165 168 T HN -0.669 7.588 8.240 0.029 0.000 0.482 169 N N -0.750 117.987 118.700 0.061 0.000 2.373 169 N HA -0.025 nan 4.740 nan 0.000 0.181 169 N C -0.303 175.273 175.510 0.110 0.000 1.082 169 N CA 0.376 53.462 53.050 0.059 0.000 0.885 169 N CB 0.500 39.011 38.487 0.041 0.000 0.977 169 N HN 0.348 8.761 8.380 0.055 0.000 0.462 170 N N 0.810 119.603 118.700 0.154 0.000 2.971 170 N HA -0.027 nan 4.740 nan 0.000 0.294 170 N C -2.145 173.622 175.510 0.429 0.000 1.210 170 N CA 0.377 53.607 53.050 0.299 0.000 1.157 170 N CB -1.160 37.439 38.487 0.187 0.000 1.450 170 N HN -0.107 8.293 8.380 0.124 0.054 0.527 171 V N 0.410 120.454 119.914 0.217 0.000 2.925 171 V HA 0.778 nan 4.120 nan 0.000 0.311 171 V C -2.475 173.336 176.094 -0.472 0.000 1.104 171 V CA -1.227 61.011 62.300 -0.105 0.000 0.954 171 V CB 4.445 36.233 31.823 -0.058 0.000 1.022 171 V HN -0.046 8.224 8.190 0.196 0.037 0.427 172 A N 4.073 126.369 122.820 -0.873 0.000 2.455 172 A HA 0.910 nan 4.320 nan 0.000 0.300 172 A C -2.737 174.462 177.584 -0.641 0.000 1.040 172 A CA -1.085 50.347 52.037 -1.009 0.000 0.697 172 A CB 3.289 21.006 19.000 -2.138 0.000 1.265 172 A HN 0.595 8.260 8.150 -0.808 0.000 0.407 173 V N 1.962 121.712 119.914 -0.272 0.000 2.638 173 V HA 0.730 nan 4.120 nan 0.000 0.306 173 V C -2.083 174.089 176.094 0.131 0.000 1.052 173 V CA -1.034 61.249 62.300 -0.027 0.000 0.885 173 V CB 3.284 35.086 31.823 -0.036 0.000 0.999 173 V HN 0.761 8.811 8.190 -0.232 0.000 0.424 174 S N 4.117 119.950 115.700 0.221 0.000 2.557 174 S HA 0.962 nan 4.470 nan 0.000 0.291 174 S C -1.901 172.760 174.600 0.101 0.000 1.116 174 S CA -2.073 56.233 58.200 0.178 0.000 0.992 174 S CB 1.979 65.290 63.200 0.185 0.000 1.028 174 S HN 0.542 8.992 8.310 0.233 0.000 0.484 175 I N 5.770 126.383 120.570 0.072 0.000 2.498 175 I HA 0.525 nan 4.170 nan 0.000 0.290 175 I C -2.620 173.524 176.117 0.044 0.000 1.032 175 I CA -0.755 60.577 61.300 0.053 0.000 1.073 175 I CB 3.698 41.729 38.000 0.052 0.000 1.251 175 I HN 1.075 9.329 8.210 0.074 0.000 0.426 176 D N 7.134 127.551 120.400 0.027 0.000 2.408 176 D HA 0.728 nan 4.640 nan 0.000 0.243 176 D C -2.536 173.773 176.300 0.014 0.000 1.075 176 D CA -1.280 52.730 54.000 0.017 0.000 0.832 176 D CB 3.360 44.155 40.800 -0.007 0.000 1.162 176 D HN 0.173 8.557 8.370 0.023 0.000 0.515 177 A N 3.721 126.560 122.820 0.032 0.000 2.587 177 A HA 0.872 nan 4.320 nan 0.000 0.293 177 A C -2.672 174.933 177.584 0.034 0.000 1.087 177 A CA -1.032 51.007 52.037 0.003 0.000 0.692 177 A CB 4.304 23.272 19.000 -0.054 0.000 1.291 177 A HN 0.911 9.096 8.150 0.058 0.000 0.407 178 V N 0.141 120.037 119.914 -0.029 0.000 2.417 178 V HA 0.368 nan 4.120 nan 0.000 0.291 178 V C -1.134 174.904 176.094 -0.093 0.000 1.024 178 V CA -1.032 61.241 62.300 -0.044 0.000 0.861 178 V CB 1.565 33.301 31.823 -0.145 0.000 0.985 178 V HN 0.437 8.488 8.190 -0.048 0.110 0.436 179 H N 6.836 125.849 119.070 -0.095 0.000 2.556 179 H HA 0.398 nan 4.556 nan 0.000 0.310 179 H C 0.662 175.940 175.328 -0.083 0.000 1.057 179 H CA -0.892 55.148 56.048 -0.014 0.000 1.264 179 H CB 0.954 30.720 29.762 0.007 0.000 1.404 179 H HN 0.446 8.842 8.280 0.193 0.000 0.462 180 Y N 4.929 125.276 120.300 0.078 0.000 2.574 180 Y HA -0.240 nan 4.550 nan 0.000 0.294 180 Y C 1.331 177.253 175.900 0.037 0.000 1.142 180 Y CA 3.539 61.667 58.100 0.047 0.000 1.314 180 Y CB -0.377 38.099 38.460 0.027 0.000 0.991 180 Y HN 0.629 9.150 8.280 0.401 0.000 0.555 181 C N -4.657 114.744 119.300 0.168 0.000 2.573 181 C HA 0.100 nan 4.460 nan 0.000 0.273 181 C C 0.131 175.094 174.990 -0.045 0.000 1.346 181 C CA 0.402 59.433 59.018 0.023 0.000 1.702 181 C CB -2.159 25.627 27.740 0.076 0.000 1.751 181 C HN 0.181 8.502 8.230 0.234 0.049 0.583 182 V N 1.181 121.092 119.914 -0.004 0.000 3.137 182 V HA 0.021 nan 4.120 nan 0.000 0.236 182 V C 1.197 177.257 176.094 -0.056 0.000 1.260 182 V CA 2.422 64.697 62.300 -0.041 0.000 1.244 182 V CB 0.823 32.620 31.823 -0.043 0.000 1.016 182 V HN -0.160 7.856 8.190 0.028 0.190 0.477 183 K N 0.733 121.081 120.400 -0.086 0.000 2.044 183 K HA -0.147 nan 4.320 nan 0.000 0.204 183 K C 1.426 178.004 176.600 -0.036 0.000 1.045 183 K CA 3.153 59.369 56.287 -0.118 0.000 0.951 183 K CB 0.343 32.655 32.500 -0.315 0.000 0.738 183 K HN -0.024 8.170 8.250 -0.094 0.000 0.443 184 A N -2.630 120.215 122.820 0.043 0.000 2.168 184 A HA -0.094 nan 4.320 nan 0.000 0.215 184 A C -0.836 176.776 177.584 0.047 0.000 1.152 184 A CA 1.378 53.480 52.037 0.107 0.000 0.716 184 A CB 0.467 19.606 19.000 0.233 0.000 0.794 184 A HN -0.183 7.885 8.150 0.059 0.117 0.465 185 R N -6.285 114.218 120.500 0.005 0.000 2.764 185 R HA 0.017 nan 4.340 nan 0.000 0.276 185 R C -0.688 175.583 176.300 -0.048 0.000 1.021 185 R CA -0.321 55.767 56.100 -0.020 0.000 0.870 185 R CB 1.430 31.715 30.300 -0.026 0.000 1.293 185 R HN -0.866 7.352 8.270 -0.006 0.048 0.469 186 G N 1.780 110.553 108.800 -0.046 0.000 2.595 186 G HA2 -0.352 nan 3.960 nan 0.000 0.297 186 G HA3 -0.352 nan 3.960 nan 0.000 0.297 186 G C -0.333 174.550 174.900 -0.029 0.000 1.181 186 G CA 1.128 46.201 45.100 -0.045 0.000 0.963 186 G HN 0.271 8.540 8.290 -0.034 0.000 0.541 187 I N 4.848 125.399 120.570 -0.032 0.000 3.111 187 I HA -0.106 nan 4.170 nan 0.000 0.272 187 I C -0.592 175.510 176.117 -0.026 0.000 1.268 187 I CA -0.522 60.762 61.300 -0.026 0.000 1.467 187 I CB 0.210 38.193 38.000 -0.028 0.000 1.087 187 I HN 0.123 8.309 8.210 -0.041 0.000 0.467 188 R N -1.408 119.074 120.500 -0.029 0.000 3.251 188 R HA -0.336 nan 4.340 nan 0.000 0.249 188 R C -1.176 175.105 176.300 -0.032 0.000 0.949 188 R CA 0.568 56.653 56.100 -0.026 0.000 0.645 188 R CB -2.507 27.785 30.300 -0.014 0.000 1.065 188 R HN -0.577 7.548 8.270 -0.035 0.125 0.452 189 D N -0.061 120.314 120.400 -0.042 0.000 2.365 189 D HA 0.051 nan 4.640 nan 0.000 0.237 189 D C -0.523 175.743 176.300 -0.058 0.000 1.190 189 D CA -0.256 53.718 54.000 -0.043 0.000 0.867 189 D CB 0.465 41.238 40.800 -0.044 0.000 1.050 189 D HN -0.482 7.860 8.370 -0.047 0.000 0.491 190 A N 4.394 127.186 122.820 -0.047 0.000 2.168 190 A HA 0.012 nan 4.320 nan 0.000 0.215 190 A C 0.879 178.429 177.584 -0.057 0.000 1.152 190 A CA 1.779 53.782 52.037 -0.055 0.000 0.716 190 A CB 0.632 19.614 19.000 -0.030 0.000 0.794 190 A HN 0.166 8.295 8.150 -0.035 0.000 0.465 191 T N -5.783 108.743 114.554 -0.046 0.000 2.969 191 T HA 0.126 nan 4.350 nan 0.000 0.250 191 T C 0.764 175.440 174.700 -0.040 0.000 1.021 191 T CA -0.724 61.353 62.100 -0.038 0.000 1.003 191 T CB 0.282 69.137 68.868 -0.023 0.000 1.040 191 T HN -0.212 8.231 8.240 -0.041 -0.228 0.492 192 S N 4.524 120.198 115.700 -0.043 0.000 2.572 192 S HA -0.063 nan 4.470 nan 0.000 0.279 192 S C -0.515 174.065 174.600 -0.034 0.000 1.341 192 S CA 0.450 58.628 58.200 -0.037 0.000 1.043 192 S CB 0.827 64.004 63.200 -0.039 0.000 0.887 192 S HN -0.427 8.126 8.310 -0.047 -0.271 0.516 193 A N 2.057 124.866 122.820 -0.018 0.000 2.515 193 A HA 0.461 nan 4.320 nan 0.000 0.298 193 A C -0.918 176.675 177.584 0.016 0.000 1.059 193 A CA -0.229 51.810 52.037 0.004 0.000 0.698 193 A CB 2.406 21.399 19.000 -0.012 0.000 1.289 193 A HN 0.111 8.250 8.150 -0.020 0.000 0.404 194 T N 3.366 117.955 114.554 0.059 0.000 2.824 194 T HA 0.387 nan 4.350 nan 0.000 0.280 194 T C -1.051 173.682 174.700 0.056 0.000 0.995 194 T CA -0.281 61.847 62.100 0.047 0.000 1.009 194 T CB 1.809 70.706 68.868 0.048 0.000 0.955 194 T HN 0.442 8.749 8.240 0.111 0.000 0.452 195 T N 6.644 121.219 114.554 0.035 0.000 2.812 195 T HA 0.664 nan 4.350 nan 0.000 0.282 195 T C -0.505 174.220 174.700 0.042 0.000 0.990 195 T CA -0.653 61.468 62.100 0.035 0.000 0.960 195 T CB 1.829 70.708 68.868 0.017 0.000 0.948 195 T HN 0.388 8.642 8.240 0.022 0.000 0.438 196 T N 1.112 115.699 114.554 0.054 0.000 2.876 196 T HA 0.546 nan 4.350 nan 0.000 0.289 196 T C -1.771 172.971 174.700 0.070 0.000 1.014 196 T CA -1.567 60.567 62.100 0.057 0.000 0.986 196 T CB 2.621 71.524 68.868 0.058 0.000 1.021 196 T HN 0.779 9.054 8.240 0.057 0.000 0.458 197 T N -1.747 112.853 114.554 0.077 0.000 2.909 197 T HA 0.778 nan 4.350 nan 0.000 0.299 197 T C -1.243 173.502 174.700 0.076 0.000 1.073 197 T CA -1.760 60.405 62.100 0.108 0.000 0.999 197 T CB 2.333 71.303 68.868 0.169 0.000 1.098 197 T HN -0.162 8.118 8.240 0.067 0.000 0.477 198 S N 3.323 119.053 115.700 0.050 0.000 2.707 198 S HA 0.441 nan 4.470 nan 0.000 0.303 198 S C -1.393 173.189 174.600 -0.029 0.000 1.132 198 S CA -0.576 57.630 58.200 0.012 0.000 1.046 198 S CB 2.034 65.227 63.200 -0.011 0.000 1.004 198 S HN 0.852 9.195 8.310 0.054 0.000 0.483 199 L N 4.165 125.386 121.223 -0.003 0.000 2.325 199 L HA 0.777 nan 4.340 nan 0.000 0.278 199 L C -0.865 176.015 176.870 0.016 0.000 1.023 199 L CA -1.085 53.744 54.840 -0.018 0.000 0.811 199 L CB 2.113 44.218 42.059 0.076 0.000 1.249 199 L HN 0.557 8.802 8.230 0.026 0.000 0.431 200 G N -0.836 107.986 108.800 0.036 0.000 2.533 200 G HA2 0.433 nan 3.960 nan 0.000 0.304 200 G HA3 0.433 nan 3.960 nan 0.000 0.304 200 G C -1.223 173.769 174.900 0.154 0.000 1.263 200 G CA -1.471 43.672 45.100 0.070 0.000 0.964 200 G HN 0.282 8.575 8.290 0.005 0.000 0.479 201 G N 1.483 110.338 108.800 0.092 0.000 2.652 201 G HA2 -0.486 nan 3.960 nan 0.000 0.318 201 G HA3 -0.486 nan 3.960 nan 0.000 0.318 201 G C 1.246 176.166 174.900 0.032 0.000 1.295 201 G CA 1.045 46.184 45.100 0.066 0.000 0.999 201 G HN -0.035 8.291 8.290 0.061 0.000 0.548 202 L N 2.326 123.518 121.223 -0.051 0.000 2.189 202 L HA -0.418 nan 4.340 nan 0.000 0.214 202 L C 2.550 179.304 176.870 -0.193 0.000 1.097 202 L CA 2.724 57.462 54.840 -0.170 0.000 0.764 202 L CB -0.172 41.705 42.059 -0.303 0.000 0.900 202 L HN 0.108 8.701 8.230 -0.045 -0.390 0.436 203 F N -3.464 116.460 119.950 -0.044 0.000 2.546 203 F HA -0.350 nan 4.527 nan 0.000 0.298 203 F C 1.153 176.940 175.800 -0.023 0.000 1.120 203 F CA 3.171 61.142 58.000 -0.048 0.000 1.456 203 F CB -0.636 38.281 39.000 -0.140 0.000 1.088 203 F HN -0.435 7.885 8.300 0.084 0.031 0.572 204 K N -1.992 118.478 120.400 0.117 0.000 2.344 204 K HA 0.044 nan 4.320 nan 0.000 0.200 204 K C 2.130 178.740 176.600 0.017 0.000 1.132 204 K CA 1.362 57.691 56.287 0.071 0.000 0.935 204 K CB 1.465 34.003 32.500 0.064 0.000 1.089 204 K HN -0.118 8.011 8.250 0.088 0.175 0.496 205 S N 0.893 116.591 115.700 -0.004 0.000 2.335 205 S HA -0.213 nan 4.470 nan 0.000 0.217 205 S C 0.455 175.025 174.600 -0.049 0.000 1.032 205 S CA 2.544 60.729 58.200 -0.025 0.000 0.985 205 S CB 0.392 63.575 63.200 -0.029 0.000 0.896 205 S HN -0.123 8.189 8.310 0.004 0.000 0.445 206 S N 2.073 117.728 115.700 -0.074 0.000 2.422 206 S HA 0.018 nan 4.470 nan 0.000 0.283 206 S C 0.181 174.712 174.600 -0.114 0.000 1.163 206 S CA -0.954 57.190 58.200 -0.093 0.000 1.054 206 S CB 0.399 63.530 63.200 -0.115 0.000 0.967 206 S HN -0.426 7.725 8.310 -0.084 0.108 0.499 207 Q N 9.253 128.972 119.800 -0.135 0.000 2.226 207 Q HA -0.357 nan 4.340 nan 0.000 0.204 207 Q C 1.452 177.306 176.000 -0.244 0.000 0.975 207 Q CA 3.365 59.011 55.803 -0.262 0.000 0.866 207 Q CB -0.149 28.442 28.738 -0.245 0.000 0.915 207 Q HN 0.865 9.072 8.270 -0.104 0.000 0.440 208 N N -0.720 117.913 118.700 -0.111 0.000 2.039 208 N HA -0.252 nan 4.740 nan 0.000 0.193 208 N C 1.843 177.340 175.510 -0.022 0.000 1.044 208 N CA 3.351 56.376 53.050 -0.042 0.000 0.847 208 N CB -0.323 38.142 38.487 -0.036 0.000 1.030 208 N HN -0.261 8.031 8.380 -0.099 0.029 0.422 209 T N 3.410 117.919 114.554 -0.075 0.000 2.708 209 T HA -0.321 nan 4.350 nan 0.000 0.266 209 T C 1.810 176.542 174.700 0.052 0.000 1.037 209 T CA 4.296 66.333 62.100 -0.106 0.000 1.146 209 T CB -0.452 68.217 68.868 -0.331 0.000 0.865 209 T HN -0.630 7.547 8.240 -0.105 0.000 0.435 210 R N 1.476 122.004 120.500 0.046 0.000 2.112 210 R HA -0.513 nan 4.340 nan 0.000 0.242 210 R C 1.956 178.451 176.300 0.324 0.000 1.137 210 R CA 3.775 59.992 56.100 0.195 0.000 0.944 210 R CB -0.087 30.219 30.300 0.011 0.000 0.857 210 R HN 0.203 8.442 8.270 -0.053 0.000 0.435 211 H N -1.863 117.299 119.070 0.154 0.000 2.423 211 H HA -0.231 nan 4.556 nan 0.000 0.297 211 H C 2.696 178.100 175.328 0.127 0.000 1.075 211 H CA 2.379 58.500 56.048 0.120 0.000 1.342 211 H CB 0.049 29.854 29.762 0.071 0.000 1.395 211 H HN -0.056 8.224 8.280 0.001 0.000 0.530 212 E N 0.214 120.571 120.200 0.262 0.000 2.085 212 E HA -0.414 nan 4.350 nan 0.000 0.194 212 E C 2.248 179.004 176.600 0.260 0.000 0.994 212 E CA 2.890 59.415 56.400 0.208 0.000 0.801 212 E CB -0.191 29.610 29.700 0.169 0.000 0.743 212 E HN -0.487 7.933 8.360 0.228 0.077 0.453 213 F N 0.996 121.081 119.950 0.224 0.000 2.084 213 F HA -0.308 nan 4.527 nan 0.000 0.296 213 F C 1.204 177.096 175.800 0.153 0.000 1.111 213 F CA 2.822 60.956 58.000 0.224 0.000 1.224 213 F CB 0.334 39.526 39.000 0.320 0.000 0.991 213 F HN -0.456 8.147 8.300 0.512 0.004 0.471 214 L N -2.586 118.625 121.223 -0.019 0.000 2.079 214 L HA -0.514 nan 4.340 nan 0.000 0.210 214 L C 2.790 179.573 176.870 -0.145 0.000 1.081 214 L CA 2.895 57.641 54.840 -0.156 0.000 0.752 214 L CB -0.589 41.524 42.059 0.090 0.000 0.896 214 L HN -0.115 8.316 8.230 0.334 0.000 0.433 215 R N 0.133 120.608 120.500 -0.042 0.000 2.096 215 R HA -0.300 nan 4.340 nan 0.000 0.235 215 R C 1.254 177.530 176.300 -0.040 0.000 1.127 215 R CA 2.831 58.911 56.100 -0.033 0.000 0.968 215 R CB -0.123 30.187 30.300 0.016 0.000 0.861 215 R HN 0.370 8.663 8.270 0.038 0.000 0.440 216 A N -3.133 119.661 122.820 -0.043 0.000 2.119 216 A HA -0.047 nan 4.320 nan 0.000 0.217 216 A C -0.752 176.831 177.584 -0.001 0.000 1.153 216 A CA 0.871 52.922 52.037 0.023 0.000 0.692 216 A CB 0.536 19.557 19.000 0.035 0.000 0.799 216 A HN -0.456 7.566 8.150 -0.046 0.100 0.458 217 V N -1.936 117.851 119.914 -0.212 0.000 2.740 217 V HA -0.173 nan 4.120 nan 0.000 0.303 217 V C 0.101 176.179 176.094 -0.027 0.000 1.054 217 V CA 0.472 62.657 62.300 -0.190 0.000 1.106 217 V CB -0.469 31.143 31.823 -0.351 0.000 0.957 217 V HN -0.702 7.131 8.190 -0.301 0.176 0.486 218 R N 6.125 126.658 120.500 0.054 0.000 1.234 218 R HA -0.374 nan 4.340 nan 0.000 0.419 218 R C -1.955 174.398 176.300 0.088 0.000 1.334 218 R CA 0.304 56.435 56.100 0.051 0.000 1.106 218 R CB -0.362 29.913 30.300 -0.042 0.000 3.296 218 R HN 0.631 8.927 8.270 0.043 0.000 0.499 219 H N 4.760 123.820 119.070 -0.017 0.000 3.017 219 H HA 0.129 nan 4.556 nan 0.000 0.340 219 H C -1.479 173.873 175.328 0.040 0.000 1.014 219 H CA -1.129 54.946 56.048 0.044 0.000 1.341 219 H CB 2.476 32.256 29.762 0.029 0.000 1.739 219 H HN 0.379 8.741 8.280 0.136 0.000 0.506 220 H N 3.817 122.916 119.070 0.048 0.000 2.929 220 H HA -0.082 nan 4.556 nan 0.000 0.317 220 H C 0.440 175.798 175.328 0.049 0.000 1.031 220 H CA 0.750 56.818 56.048 0.033 0.000 1.466 220 H CB 0.433 30.198 29.762 0.004 0.000 1.482 220 H HN 0.330 8.824 8.280 0.356 0.000 0.561 221 N N 0.000 118.764 118.700 0.107 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.096 53.050 0.077 0.000 0.885 221 N CB 0.000 38.536 38.487 0.081 0.000 1.341 221 N HN 0.000 8.407 8.380 0.045 0.000 0.667