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 1fbx_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 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.709 31.700 0.014 0.000 0.726 2 S N 1.490 117.200 115.700 0.017 0.000 5.776 2 S HA 0.353 4.823 4.470 0.000 0.000 0.126 2 S C -0.872 173.744 174.600 0.026 0.000 1.108 2 S CA 0.102 58.316 58.200 0.024 0.000 1.418 2 S CB -0.104 63.108 63.200 0.020 0.000 2.040 2 S HN 0.263 nan 8.310 nan 0.000 0.591 3 L N 2.060 123.288 121.223 0.008 0.000 2.283 3 L HA 0.727 5.067 4.340 0.000 0.000 0.259 3 L C -0.353 176.497 176.870 -0.033 0.000 1.027 3 L CA -0.752 54.083 54.840 -0.008 0.000 0.828 3 L CB 2.132 44.176 42.059 -0.025 0.000 1.380 3 L HN 0.542 nan 8.230 nan 0.000 0.425 4 S N -0.991 114.672 115.700 -0.062 0.000 2.681 4 S HA 0.423 4.893 4.470 0.000 0.000 0.299 4 S C 0.501 175.031 174.600 -0.116 0.000 1.113 4 S CA -0.800 57.360 58.200 -0.068 0.000 1.013 4 S CB 2.020 65.193 63.200 -0.045 0.000 1.076 4 S HN 0.633 nan 8.310 nan 0.000 0.534 5 K N 0.734 121.080 120.400 -0.091 0.000 2.020 5 K HA -0.167 4.153 4.320 0.000 0.000 0.212 5 K C 1.878 178.382 176.600 -0.161 0.000 1.050 5 K CA 2.048 58.273 56.287 -0.103 0.000 0.929 5 K CB -0.443 32.019 32.500 -0.064 0.000 0.714 5 K HN 0.614 nan 8.250 nan 0.000 0.443 6 E N 0.882 120.984 120.200 -0.163 0.000 2.048 6 E HA -0.244 4.106 4.350 0.000 0.000 0.202 6 E C 2.010 178.272 176.600 -0.563 0.000 1.021 6 E CA 1.873 58.135 56.400 -0.230 0.000 0.825 6 E CB -0.527 29.123 29.700 -0.084 0.000 0.756 6 E HN 0.396 nan 8.360 nan 0.000 0.454 7 A N 0.698 123.033 122.820 -0.808 0.000 1.902 7 A HA -0.080 4.240 4.320 0.000 0.000 0.217 7 A C 2.362 179.567 177.584 -0.632 0.000 1.181 7 A CA 2.153 53.550 52.037 -1.068 0.000 0.623 7 A CB -0.892 17.694 19.000 -0.691 0.000 0.818 7 A HN 0.287 nan 8.150 nan 0.000 0.443 8 A N -0.584 122.008 122.820 -0.380 0.000 1.930 8 A HA 0.016 4.336 4.320 0.000 0.000 0.217 8 A C 2.189 179.628 177.584 -0.241 0.000 1.175 8 A CA 1.360 53.237 52.037 -0.267 0.000 0.627 8 A CB -0.506 18.387 19.000 -0.179 0.000 0.815 8 A HN 0.470 nan 8.150 nan 0.000 0.443 9 L N -0.578 120.512 121.223 -0.221 0.000 2.027 9 L HA -0.156 4.184 4.340 0.000 0.000 0.206 9 L C 2.578 179.378 176.870 -0.118 0.000 1.074 9 L CA 1.196 55.947 54.840 -0.149 0.000 0.745 9 L CB -0.345 41.643 42.059 -0.118 0.000 0.898 9 L HN 0.277 nan 8.230 nan 0.000 0.433 10 V N -0.899 118.921 119.914 -0.156 0.000 2.237 10 V HA -0.340 3.780 4.120 0.000 0.000 0.245 10 V C 2.475 178.587 176.094 0.029 0.000 1.046 10 V CA 2.064 64.362 62.300 -0.004 0.000 1.007 10 V CB -0.852 31.023 31.823 0.086 0.000 0.638 10 V HN 0.523 nan 8.190 nan 0.000 0.445 11 H N 0.952 119.812 119.070 -0.349 0.000 2.289 11 H HA -0.218 4.338 4.556 0.000 0.000 0.294 11 H C 2.293 177.529 175.328 -0.154 0.000 1.095 11 H CA 2.476 58.281 56.048 -0.405 0.000 1.256 11 H CB -0.331 28.930 29.762 -0.835 0.000 1.359 11 H HN 0.553 nan 8.280 nan 0.000 0.487 12 E N -0.233 119.864 120.200 -0.172 0.000 2.085 12 E HA -0.180 4.170 4.350 0.000 0.000 0.194 12 E C 2.419 178.986 176.600 -0.054 0.000 0.994 12 E CA 0.966 57.252 56.400 -0.189 0.000 0.801 12 E CB -0.200 29.401 29.700 -0.166 0.000 0.743 12 E HN 0.590 nan 8.360 nan 0.000 0.453 13 A N 1.274 124.088 122.820 -0.009 0.000 1.865 13 A HA -0.199 4.121 4.320 0.000 0.000 0.217 13 A C 2.216 179.836 177.584 0.059 0.000 1.191 13 A CA 1.252 53.302 52.037 0.022 0.000 0.623 13 A CB -0.782 18.236 19.000 0.030 0.000 0.826 13 A HN 0.144 nan 8.150 nan 0.000 0.444 14 L N -0.339 120.958 121.223 0.123 0.000 2.012 14 L HA -0.190 4.150 4.340 0.000 0.000 0.210 14 L C 2.560 179.508 176.870 0.130 0.000 1.073 14 L CA 1.392 56.323 54.840 0.152 0.000 0.748 14 L CB -0.721 41.498 42.059 0.266 0.000 0.891 14 L HN 0.284 nan 8.230 nan 0.000 0.431 15 V N 0.075 120.074 119.914 0.142 0.000 2.343 15 V HA -0.287 3.833 4.120 0.000 0.000 0.247 15 V C 2.792 178.910 176.094 0.040 0.000 1.051 15 V CA 1.751 64.107 62.300 0.094 0.000 1.036 15 V CB -1.107 30.738 31.823 0.038 0.000 0.654 15 V HN 0.480 nan 8.190 nan 0.000 0.451 16 A N 0.385 123.215 122.820 0.017 0.000 1.883 16 A HA -0.224 4.096 4.320 0.000 0.000 0.217 16 A C 2.249 179.842 177.584 0.015 0.000 1.186 16 A CA 1.964 54.003 52.037 0.004 0.000 0.624 16 A CB -0.454 18.541 19.000 -0.007 0.000 0.822 16 A HN 0.467 nan 8.150 nan 0.000 0.444 17 R N -1.020 119.496 120.500 0.025 0.000 2.313 17 R HA 0.260 4.600 4.340 0.000 0.000 0.199 17 R C 1.120 177.439 176.300 0.031 0.000 0.958 17 R CA 0.652 56.766 56.100 0.024 0.000 1.047 17 R CB -0.523 29.791 30.300 0.023 0.000 0.955 17 R HN 0.788 nan 8.270 nan 0.000 0.481 18 G N 0.567 109.391 108.800 0.040 0.000 2.272 18 G HA2 -0.250 3.710 3.960 0.000 0.000 0.280 18 G HA3 -0.250 3.710 3.960 0.000 0.000 0.280 18 G C 0.179 175.110 174.900 0.051 0.000 1.067 18 G CA 0.199 45.325 45.100 0.044 0.000 0.902 18 G HN 0.378 nan 8.290 nan 0.000 0.500 19 L N -0.875 120.389 121.223 0.069 0.000 3.122 19 L HA 0.347 4.687 4.340 0.000 0.000 0.274 19 L C 0.933 177.871 176.870 0.113 0.000 1.222 19 L CA -0.444 54.440 54.840 0.073 0.000 1.028 19 L CB 0.406 42.497 42.059 0.054 0.000 1.386 19 L HN 0.131 nan 8.230 nan 0.000 0.578 20 E N 0.801 121.085 120.200 0.139 0.000 2.349 20 E HA 0.183 4.533 4.350 0.000 0.000 0.262 20 E C -0.164 176.511 176.600 0.125 0.000 1.088 20 E CA 0.004 56.515 56.400 0.185 0.000 0.899 20 E CB 1.289 31.126 29.700 0.229 0.000 1.044 20 E HN -0.073 nan 8.360 nan 0.000 0.420 21 T N 4.069 118.692 114.554 0.115 0.000 2.928 21 T HA 0.108 4.458 4.350 0.000 0.000 0.305 21 T C -2.228 172.492 174.700 0.032 0.000 1.035 21 T CA -0.791 61.338 62.100 0.048 0.000 1.145 21 T CB 0.251 69.118 68.868 -0.002 0.000 0.963 21 T HN 0.130 nan 8.240 nan 0.000 0.545 22 P HA 0.152 nan 4.420 nan 0.000 0.257 22 P C -1.027 176.267 177.300 -0.009 0.000 1.227 22 P CA -0.111 62.992 63.100 0.005 0.000 0.981 22 P CB 0.088 31.782 31.700 -0.012 0.000 1.044 23 L N 4.065 125.295 121.223 0.011 0.000 2.333 23 L HA 0.510 4.851 4.340 0.000 0.000 0.269 23 L C 0.677 177.554 176.870 0.011 0.000 1.010 23 L CA -0.726 54.115 54.840 0.002 0.000 0.818 23 L CB 1.660 43.728 42.059 0.016 0.000 1.306 23 L HN 0.197 nan 8.230 nan 0.000 0.430 24 R N 1.577 122.075 120.500 -0.004 0.000 2.532 24 R HA 0.563 4.903 4.340 0.000 0.000 0.295 24 R C -2.161 174.138 176.300 -0.002 0.000 0.968 24 R CA -1.645 54.452 56.100 -0.004 0.000 0.916 24 R CB 1.084 31.372 30.300 -0.020 0.000 1.124 24 R HN 0.403 nan 8.270 nan 0.000 0.463 25 P HA 0.003 nan 4.420 nan 0.000 0.264 25 P C -2.040 175.245 177.300 -0.025 0.000 1.183 25 P CA -0.805 62.298 63.100 0.005 0.000 0.763 25 P CB 0.338 32.041 31.700 0.006 0.000 0.807 26 P HA -0.224 nan 4.420 nan 0.000 0.217 26 P C 0.655 177.870 177.300 -0.141 0.000 1.151 26 P CA 1.276 64.336 63.100 -0.065 0.000 0.849 26 P CB 0.086 31.768 31.700 -0.030 0.000 0.787 27 V N -4.312 115.547 119.914 -0.091 0.000 0.633 27 V HA -0.263 3.857 4.120 0.000 0.000 0.092 27 V C 0.300 176.372 176.094 -0.036 0.000 1.488 27 V CA 1.790 64.035 62.300 -0.092 0.000 3.279 27 V CB -1.900 29.814 31.823 -0.182 0.000 0.541 27 V HN 0.439 nan 8.190 nan 0.000 0.547 28 H N 1.245 120.327 119.070 0.021 0.000 2.524 28 H HA 0.745 5.301 4.556 0.000 0.000 0.353 28 H C -0.425 174.917 175.328 0.023 0.000 1.136 28 H CA -0.766 55.294 56.048 0.020 0.000 1.193 28 H CB 0.721 30.494 29.762 0.018 0.000 1.558 28 H HN 0.558 nan 8.280 nan 0.000 0.515 29 E N 2.808 123.139 120.200 0.218 0.000 1.943 29 E HA -0.040 4.310 4.350 0.000 0.000 0.254 29 E C -0.410 176.313 176.600 0.204 0.000 1.239 29 E CA 0.109 56.601 56.400 0.154 0.000 1.027 29 E CB -0.032 29.726 29.700 0.096 0.000 1.087 29 E HN 0.498 nan 8.360 nan 0.000 0.437 30 M N 2.887 122.617 119.600 0.217 0.000 2.146 30 M HA 0.043 4.523 4.480 0.000 0.000 0.357 30 M C -0.176 176.188 176.300 0.107 0.000 1.261 30 M CA -0.630 54.788 55.300 0.196 0.000 1.106 30 M CB 0.684 33.413 32.600 0.215 0.000 1.612 30 M HN 0.156 nan 8.290 nan 0.000 0.470 31 D N 3.602 124.053 120.400 0.085 0.000 2.434 31 D HA -0.016 4.624 4.640 0.000 0.000 0.252 31 D C 0.734 177.073 176.300 0.064 0.000 1.185 31 D CA 0.436 54.474 54.000 0.063 0.000 0.886 31 D CB 0.586 41.416 40.800 0.049 0.000 1.148 31 D HN 0.624 nan 8.370 nan 0.000 0.483 32 N N 2.954 121.690 118.700 0.060 0.000 2.182 32 N HA -0.223 4.517 4.740 0.000 0.000 0.192 32 N C 1.032 176.582 175.510 0.067 0.000 1.007 32 N CA 1.262 54.350 53.050 0.063 0.000 0.873 32 N CB 0.058 38.580 38.487 0.057 0.000 0.998 32 N HN 0.617 nan 8.380 nan 0.000 0.436 33 E N -1.234 119.002 120.200 0.060 0.000 2.107 33 E HA -0.061 4.289 4.350 0.000 0.000 0.191 33 E C 1.756 178.391 176.600 0.059 0.000 0.982 33 E CA 1.330 57.767 56.400 0.061 0.000 0.809 33 E CB -0.048 29.681 29.700 0.048 0.000 0.756 33 E HN 0.337 nan 8.360 nan 0.000 0.459 34 T N 0.892 115.478 114.554 0.053 0.000 2.674 34 T HA -0.151 4.199 4.350 0.000 0.000 0.265 34 T C 1.753 176.492 174.700 0.065 0.000 1.039 34 T CA 1.006 63.136 62.100 0.050 0.000 1.150 34 T CB -0.194 68.706 68.868 0.053 0.000 0.864 34 T HN 0.111 nan 8.240 nan 0.000 0.427 35 R N 1.173 121.720 120.500 0.079 0.000 2.136 35 R HA -0.157 4.183 4.340 0.000 0.000 0.242 35 R C 2.593 178.953 176.300 0.100 0.000 1.131 35 R CA 1.658 57.813 56.100 0.091 0.000 0.937 35 R CB -0.327 30.026 30.300 0.089 0.000 0.863 35 R HN 0.435 nan 8.270 nan 0.000 0.435 36 K N 0.348 120.807 120.400 0.099 0.000 2.009 36 K HA -0.127 4.193 4.320 0.000 0.000 0.210 36 K C 2.303 178.967 176.600 0.106 0.000 1.049 36 K CA 1.997 58.352 56.287 0.112 0.000 0.929 36 K CB -0.227 32.346 32.500 0.121 0.000 0.714 36 K HN 0.256 nan 8.250 nan 0.000 0.440 37 S N 1.495 117.242 115.700 0.079 0.000 2.419 37 S HA -0.115 4.355 4.470 0.000 0.000 0.233 37 S C 2.055 176.669 174.600 0.024 0.000 1.016 37 S CA 0.898 59.123 58.200 0.041 0.000 0.974 37 S CB -0.480 62.721 63.200 0.002 0.000 0.786 37 S HN 0.177 nan 8.310 nan 0.000 0.492 38 L N 0.686 121.933 121.223 0.040 0.000 2.044 38 L HA 0.025 4.365 4.340 0.000 0.000 0.205 38 L C 2.566 179.479 176.870 0.073 0.000 1.075 38 L CA 1.198 56.051 54.840 0.023 0.000 0.747 38 L CB -0.484 41.616 42.059 0.068 0.000 0.903 38 L HN 0.302 nan 8.230 nan 0.000 0.435 39 I N -0.077 120.573 120.570 0.134 0.000 2.163 39 I HA -0.303 3.867 4.170 0.000 0.000 0.243 39 I C 2.722 178.905 176.117 0.109 0.000 1.085 39 I CA 1.310 62.710 61.300 0.168 0.000 1.347 39 I CB -0.487 37.608 38.000 0.159 0.000 1.044 39 I HN 0.205 nan 8.210 nan 0.000 0.408 40 A N 0.872 123.736 122.820 0.074 0.000 2.070 40 A HA -0.088 4.232 4.320 0.000 0.000 0.220 40 A C 2.357 179.957 177.584 0.027 0.000 1.159 40 A CA 1.702 53.771 52.037 0.053 0.000 0.656 40 A CB -1.233 17.825 19.000 0.096 0.000 0.800 40 A HN 0.496 nan 8.150 nan 0.000 0.453 41 G N -1.118 107.681 108.800 -0.002 0.000 2.434 41 G HA2 -0.230 3.730 3.960 0.000 0.000 0.214 41 G HA3 -0.230 3.730 3.960 0.000 0.000 0.214 41 G C 1.504 176.367 174.900 -0.061 0.000 1.202 41 G CA 0.988 46.041 45.100 -0.078 0.000 0.788 41 G HN 0.630 nan 8.290 nan 0.000 0.539 42 H N -0.217 118.862 119.070 0.014 0.000 2.387 42 H HA 0.000 4.556 4.556 0.000 0.000 0.299 42 H C 2.743 178.075 175.328 0.006 0.000 1.099 42 H CA 1.263 57.318 56.048 0.012 0.000 1.315 42 H CB -0.162 29.611 29.762 0.019 0.000 1.380 42 H HN 0.167 nan 8.280 nan 0.000 0.513 43 M N 0.272 119.947 119.600 0.124 0.000 2.279 43 M HA -0.109 4.371 4.480 0.000 0.000 0.264 43 M C 2.070 178.392 176.300 0.036 0.000 1.062 43 M CA 1.049 56.381 55.300 0.054 0.000 1.099 43 M CB -0.920 31.679 32.600 -0.001 0.000 1.394 43 M HN 0.171 nan 8.290 nan 0.000 0.426 44 T N 0.093 114.665 114.554 0.031 0.000 2.857 44 T HA -0.090 4.260 4.350 0.000 0.000 0.266 44 T C 1.722 176.435 174.700 0.021 0.000 1.048 44 T CA 0.933 63.042 62.100 0.016 0.000 1.139 44 T CB -0.018 68.851 68.868 0.002 0.000 0.874 44 T HN 0.373 nan 8.240 nan 0.000 0.455 45 E N 1.118 121.339 120.200 0.035 0.000 2.023 45 E HA -0.094 4.256 4.350 0.000 0.000 0.196 45 E C 2.300 178.924 176.600 0.039 0.000 1.003 45 E CA 1.046 57.471 56.400 0.041 0.000 0.809 45 E CB -0.442 29.304 29.700 0.076 0.000 0.755 45 E HN 0.489 nan 8.360 nan 0.000 0.449 46 I N 0.966 121.564 120.570 0.047 0.000 2.118 46 I HA -0.327 3.843 4.170 0.000 0.000 0.241 46 I C 2.741 178.872 176.117 0.025 0.000 1.070 46 I CA 1.349 62.669 61.300 0.034 0.000 1.327 46 I CB -0.335 37.687 38.000 0.035 0.000 1.034 46 I HN 0.098 nan 8.210 nan 0.000 0.405 47 M N -0.365 119.248 119.600 0.021 0.000 2.202 47 M HA -0.262 4.218 4.480 0.000 0.000 0.262 47 M C 2.271 178.579 176.300 0.013 0.000 1.063 47 M CA 1.761 57.070 55.300 0.015 0.000 1.097 47 M CB -0.410 32.196 32.600 0.011 0.000 1.382 47 M HN 0.290 nan 8.290 nan 0.000 0.413 48 Q N 0.151 119.959 119.800 0.014 0.000 2.172 48 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 48 Q C 2.006 178.013 176.000 0.012 0.000 0.964 48 Q CA 0.998 56.807 55.803 0.011 0.000 0.855 48 Q CB -0.053 28.691 28.738 0.010 0.000 0.918 48 Q HN 0.540 nan 8.270 nan 0.000 0.444 49 L N 0.171 121.403 121.223 0.015 0.000 2.275 49 L HA -0.125 4.215 4.340 0.000 0.000 0.215 49 L C 1.675 178.553 176.870 0.013 0.000 1.119 49 L CA 0.634 55.483 54.840 0.014 0.000 0.790 49 L CB -0.027 42.042 42.059 0.017 0.000 0.919 49 L HN 0.242 nan 8.230 nan 0.000 0.443 50 L N -0.287 120.944 121.223 0.014 0.000 2.591 50 L HA 0.070 4.410 4.340 0.000 0.000 0.228 50 L C 0.353 177.229 176.870 0.011 0.000 1.133 50 L CA -0.066 54.782 54.840 0.014 0.000 0.880 50 L CB -0.230 41.839 42.059 0.015 0.000 1.033 50 L HN 0.344 nan 8.230 nan 0.000 0.450 51 N N -0.304 118.402 118.700 0.010 0.000 2.776 51 N HA -0.174 4.566 4.740 0.000 0.000 0.250 51 N C -0.359 175.156 175.510 0.007 0.000 1.112 51 N CA 0.730 53.785 53.050 0.008 0.000 0.733 51 N CB -1.829 36.662 38.487 0.007 0.000 1.097 51 N HN 0.265 nan 8.380 nan 0.000 0.558 52 L N 0.654 121.881 121.223 0.007 0.000 2.350 52 L HA 0.234 4.574 4.340 0.000 0.000 0.275 52 L C 0.995 177.868 176.870 0.004 0.000 1.099 52 L CA -0.435 54.409 54.840 0.006 0.000 0.808 52 L CB 0.658 42.720 42.059 0.006 0.000 1.149 52 L HN -0.060 nan 8.230 nan 0.000 0.442 53 D N 3.302 123.704 120.400 0.003 0.000 2.435 53 D HA 0.082 4.722 4.640 0.000 0.000 0.230 53 D C 0.931 177.232 176.300 0.002 0.000 1.215 53 D CA 0.075 54.077 54.000 0.002 0.000 0.947 53 D CB 0.603 41.404 40.800 0.002 0.000 1.048 53 D HN 0.415 nan 8.370 nan 0.000 0.512 54 L N 2.471 123.695 121.223 0.002 0.000 2.642 54 L HA -0.081 4.259 4.340 0.000 0.000 0.236 54 L C 2.149 179.019 176.870 -0.000 0.000 1.169 54 L CA 0.533 55.374 54.840 0.001 0.000 0.851 54 L CB -0.233 41.827 42.059 0.001 0.000 0.968 54 L HN 0.377 nan 8.230 nan 0.000 0.453 55 A N -0.881 121.939 122.820 -0.001 0.000 2.167 55 A HA -0.105 4.215 4.320 0.000 0.000 0.214 55 A C 0.775 178.359 177.584 -0.001 0.000 1.151 55 A CA 0.108 52.144 52.037 -0.002 0.000 0.735 55 A CB -0.408 18.590 19.000 -0.002 0.000 0.802 55 A HN 0.360 nan 8.150 nan 0.000 0.467 56 D N 0.187 120.587 120.400 -0.000 0.000 2.414 56 D HA 0.106 4.746 4.640 0.000 0.000 0.242 56 D C 1.110 177.410 176.300 0.000 0.000 1.129 56 D CA 0.394 54.394 54.000 -0.000 0.000 0.885 56 D CB 0.714 41.514 40.800 0.000 0.000 1.198 56 D HN 0.319 nan 8.370 nan 0.000 0.437 57 D N 1.487 121.887 120.400 -0.000 0.000 2.263 57 D HA -0.172 4.468 4.640 0.000 0.000 0.208 57 D C 1.357 177.657 176.300 0.000 0.000 0.971 57 D CA 0.812 54.812 54.000 0.000 0.000 0.867 57 D CB -0.069 40.730 40.800 -0.000 0.000 0.929 57 D HN 0.222 nan 8.370 nan 0.000 0.492 58 S N -0.803 114.897 115.700 -0.001 0.000 2.441 58 S HA 0.135 4.605 4.470 0.000 0.000 0.224 58 S C 1.974 176.574 174.600 -0.001 0.000 1.043 58 S CA -0.142 58.056 58.200 -0.002 0.000 0.948 58 S CB -0.095 63.103 63.200 -0.003 0.000 0.810 58 S HN 0.265 nan 8.310 nan 0.000 0.504 59 L N 0.979 122.202 121.223 -0.000 0.000 2.509 59 L HA 0.221 4.561 4.340 0.000 0.000 0.222 59 L C 2.346 179.218 176.870 0.003 0.000 1.123 59 L CA 0.224 55.064 54.840 0.000 0.000 0.856 59 L CB -0.375 41.684 42.059 0.001 0.000 0.985 59 L HN 0.397 nan 8.230 nan 0.000 0.456 60 M N 0.125 119.727 119.600 0.005 0.000 2.073 60 M HA -0.236 4.244 4.480 0.000 0.000 0.258 60 M C 1.805 178.115 176.300 0.017 0.000 1.070 60 M CA 1.865 57.170 55.300 0.007 0.000 1.103 60 M CB 0.081 32.684 32.600 0.006 0.000 1.321 60 M HN 0.114 nan 8.290 nan 0.000 0.405 61 E N -0.696 119.518 120.200 0.023 0.000 2.489 61 E HA -0.006 4.344 4.350 0.000 0.000 0.193 61 E C 1.704 178.326 176.600 0.037 0.000 1.057 61 E CA 0.521 56.949 56.400 0.047 0.000 0.866 61 E CB -0.038 29.691 29.700 0.048 0.000 0.916 61 E HN 0.550 nan 8.360 nan 0.000 0.500 62 T N 1.361 115.922 114.554 0.012 0.000 2.684 62 T HA -0.116 4.234 4.350 0.000 0.000 0.267 62 T C -0.905 173.785 174.700 -0.016 0.000 1.036 62 T CA 1.217 63.311 62.100 -0.010 0.000 1.148 62 T CB -0.938 67.922 68.868 -0.013 0.000 0.863 62 T HN 0.175 nan 8.240 nan 0.000 0.436 63 P HA -0.091 nan 4.420 nan 0.000 0.218 63 P C 1.093 178.414 177.300 0.036 0.000 1.149 63 P CA 1.083 64.185 63.100 0.003 0.000 0.817 63 P CB -0.013 31.698 31.700 0.019 0.000 0.785 64 H N -0.459 118.585 119.070 -0.045 0.000 2.448 64 H HA 0.129 4.685 4.556 0.000 0.000 0.292 64 H C 1.924 177.225 175.328 -0.045 0.000 1.035 64 H CA 1.254 57.279 56.048 -0.038 0.000 1.349 64 H CB -0.086 29.661 29.762 -0.025 0.000 1.425 64 H HN -0.094 nan 8.280 nan 0.000 0.539 65 R N -0.333 120.075 120.500 -0.154 0.000 2.073 65 R HA -0.010 4.330 4.340 0.000 0.000 0.229 65 R C 2.390 178.580 176.300 -0.183 0.000 1.120 65 R CA 1.463 57.444 56.100 -0.199 0.000 0.967 65 R CB -0.134 30.097 30.300 -0.115 0.000 0.862 65 R HN 0.328 nan 8.270 nan 0.000 0.436 66 I N 0.759 121.223 120.570 -0.177 0.000 2.208 66 I HA -0.295 3.875 4.170 0.000 0.000 0.245 66 I C 2.626 178.532 176.117 -0.352 0.000 1.097 66 I CA 1.326 62.450 61.300 -0.294 0.000 1.363 66 I CB -0.471 37.324 38.000 -0.342 0.000 1.051 66 I HN 0.211 nan 8.210 nan 0.000 0.413 67 A N 0.753 123.448 122.820 -0.208 0.000 1.883 67 A HA -0.286 4.034 4.320 0.000 0.000 0.217 67 A C 2.412 179.984 177.584 -0.020 0.000 1.186 67 A CA 2.121 54.111 52.037 -0.078 0.000 0.624 67 A CB -0.586 18.433 19.000 0.031 0.000 0.822 67 A HN 0.365 nan 8.150 nan 0.000 0.444 68 K N -0.967 119.368 120.400 -0.107 0.000 2.026 68 K HA -0.129 4.191 4.320 0.000 0.000 0.208 68 K C 2.191 178.767 176.600 -0.040 0.000 1.048 68 K CA 1.604 57.831 56.287 -0.099 0.000 0.929 68 K CB -0.261 32.093 32.500 -0.244 0.000 0.713 68 K HN 0.534 nan 8.250 nan 0.000 0.439 69 M N -0.066 119.500 119.600 -0.058 0.000 2.080 69 M HA -0.229 4.251 4.480 0.000 0.000 0.260 69 M C 1.665 178.012 176.300 0.077 0.000 1.068 69 M CA 1.687 56.974 55.300 -0.021 0.000 1.109 69 M CB -0.220 32.359 32.600 -0.036 0.000 1.342 69 M HN 0.149 nan 8.290 nan 0.000 0.405 70 Y N 0.248 120.518 120.300 -0.050 0.000 2.070 70 Y HA -0.209 4.341 4.550 0.000 0.000 0.280 70 Y C 2.535 178.516 175.900 0.134 0.000 1.148 70 Y CA 1.695 59.831 58.100 0.061 0.000 1.125 70 Y CB -1.378 37.244 38.460 0.269 0.000 0.975 70 Y HN 0.083 nan 8.280 nan 0.000 0.492 71 V N -0.036 120.044 119.914 0.275 0.000 2.323 71 V HA -0.211 3.909 4.120 0.000 0.000 0.244 71 V C 1.641 177.785 176.094 0.083 0.000 1.041 71 V CA 2.143 64.543 62.300 0.166 0.000 1.025 71 V CB -0.513 31.388 31.823 0.130 0.000 0.656 71 V HN 0.263 nan 8.190 nan 0.000 0.451 72 D N -1.115 119.313 120.400 0.048 0.000 2.348 72 D HA 0.044 4.684 4.640 0.000 0.000 0.211 72 D C 1.680 177.967 176.300 -0.022 0.000 0.998 72 D CA 0.542 54.548 54.000 0.010 0.000 0.873 72 D CB 0.541 41.339 40.800 -0.002 0.000 0.925 72 D HN 0.606 nan 8.370 nan 0.000 0.524 73 E N -0.205 119.967 120.200 -0.046 0.000 3.034 73 E HA 0.159 4.509 4.350 0.000 0.000 0.237 73 E C 2.037 178.532 176.600 -0.175 0.000 1.117 73 E CA -0.273 56.069 56.400 -0.097 0.000 0.969 73 E CB 0.122 29.763 29.700 -0.099 0.000 2.998 73 E HN 0.029 nan 8.360 nan 0.000 0.581 74 I N -0.434 119.962 120.570 -0.291 0.000 2.399 74 I HA -0.151 4.019 4.170 0.000 0.000 0.254 74 I C 0.956 176.737 176.117 -0.561 0.000 1.146 74 I CA 1.579 62.580 61.300 -0.499 0.000 1.412 74 I CB -0.147 37.415 38.000 -0.730 0.000 1.076 74 I HN 0.013 nan 8.210 nan 0.000 0.432 75 F N 1.426 121.255 119.950 -0.202 0.000 2.683 75 F HA 0.255 4.782 4.527 0.000 0.000 0.306 75 F C 2.320 177.981 175.800 -0.233 0.000 1.102 75 F CA -0.225 57.621 58.000 -0.256 0.000 1.244 75 F CB -0.444 38.396 39.000 -0.266 0.000 1.029 75 F HN 0.111 nan 8.300 nan 0.000 0.545 76 S N -0.745 114.915 115.700 -0.066 0.000 2.469 76 S HA -0.082 4.388 4.470 0.000 0.000 0.238 76 S C 2.162 176.625 174.600 -0.229 0.000 0.998 76 S CA 1.078 59.221 58.200 -0.096 0.000 0.957 76 S CB -0.757 62.403 63.200 -0.067 0.000 0.764 76 S HN 0.356 nan 8.310 nan 0.000 0.514 77 G N 0.833 109.354 108.800 -0.465 0.000 2.848 77 G HA2 0.231 4.191 3.960 0.000 0.000 0.208 77 G HA3 0.231 4.191 3.960 0.000 0.000 0.208 77 G C 1.097 175.464 174.900 -0.888 0.000 1.152 77 G CA -0.021 44.413 45.100 -1.108 0.000 0.789 77 G HN 0.530 nan 8.290 nan 0.000 0.531 78 L N -0.286 120.671 121.223 -0.443 0.000 2.395 78 L HA 0.137 4.477 4.340 0.000 0.000 0.218 78 L C 0.527 177.242 176.870 -0.258 0.000 1.130 78 L CA 0.259 54.901 54.840 -0.330 0.000 0.826 78 L CB 0.212 42.151 42.059 -0.199 0.000 0.941 78 L HN 0.088 nan 8.230 nan 0.000 0.451 79 D N -1.466 118.827 120.400 -0.178 0.000 2.414 79 D HA 0.072 4.712 4.640 0.000 0.000 0.232 79 D C 0.391 176.731 176.300 0.067 0.000 1.070 79 D CA -0.492 53.490 54.000 -0.031 0.000 0.839 79 D CB 0.838 41.649 40.800 0.018 0.000 1.079 79 D HN -0.008 nan 8.370 nan 0.000 0.521 80 Y N 2.356 122.746 120.300 0.150 0.000 2.680 80 Y HA 0.025 4.575 4.550 0.000 0.000 0.303 80 Y C 2.208 178.170 175.900 0.103 0.000 1.166 80 Y CA 0.624 58.829 58.100 0.176 0.000 1.344 80 Y CB 0.034 38.512 38.460 0.030 0.000 1.002 80 Y HN 0.600 nan 8.280 nan 0.000 0.537 81 A N -0.154 122.793 122.820 0.213 0.000 2.168 81 A HA -0.115 4.205 4.320 0.000 0.000 0.215 81 A C 1.758 179.426 177.584 0.140 0.000 1.152 81 A CA 1.133 53.254 52.037 0.141 0.000 0.716 81 A CB -0.242 18.820 19.000 0.103 0.000 0.794 81 A HN 0.366 nan 8.150 nan 0.000 0.465 82 N N -1.318 117.498 118.700 0.194 0.000 2.236 82 N HA 0.115 4.855 4.740 0.000 0.000 0.196 82 N C -0.255 175.348 175.510 0.155 0.000 1.114 82 N CA -0.206 52.962 53.050 0.197 0.000 0.859 82 N CB -0.019 38.604 38.487 0.226 0.000 0.982 82 N HN 0.486 nan 8.380 nan 0.000 0.493 83 F N 4.331 124.150 119.950 -0.218 0.000 2.607 83 F HA 0.076 4.603 4.527 0.000 0.000 0.374 83 F C -1.406 174.216 175.800 -0.297 0.000 1.104 83 F CA -1.299 56.306 58.000 -0.659 0.000 1.296 83 F CB 0.448 39.142 39.000 -0.510 0.000 1.085 83 F HN 0.031 nan 8.300 nan 0.000 0.584 84 P HA 0.027 nan 4.420 nan 0.000 0.270 84 P C -1.521 175.775 177.300 -0.007 0.000 1.223 84 P CA -0.304 62.672 63.100 -0.207 0.000 0.785 84 P CB 0.584 32.106 31.700 -0.297 0.000 0.923 85 K N 1.843 122.251 120.400 0.012 0.000 2.312 85 K HA 0.292 4.612 4.320 0.000 0.000 0.287 85 K C 0.160 176.783 176.600 0.038 0.000 1.062 85 K CA -0.522 55.795 56.287 0.049 0.000 0.934 85 K CB 0.301 32.818 32.500 0.029 0.000 1.027 85 K HN 0.345 nan 8.250 nan 0.000 0.478 86 I N 2.962 123.576 120.570 0.072 0.000 2.440 86 I HA 0.127 4.297 4.170 0.000 0.000 0.294 86 I C 0.831 176.968 176.117 0.034 0.000 0.995 86 I CA -0.331 61.002 61.300 0.054 0.000 1.306 86 I CB 1.035 39.092 38.000 0.096 0.000 1.407 86 I HN 0.620 nan 8.210 nan 0.000 0.501 87 T N 4.911 119.478 114.554 0.021 0.000 2.848 87 T HA 0.774 5.124 4.350 0.000 0.000 0.285 87 T C -0.723 173.989 174.700 0.019 0.000 0.995 87 T CA -0.735 61.377 62.100 0.019 0.000 0.970 87 T CB 1.422 70.299 68.868 0.016 0.000 0.976 87 T HN 0.362 nan 8.240 nan 0.000 0.441 88 L N 4.821 126.057 121.223 0.022 0.000 2.415 88 L HA 0.513 4.853 4.340 0.000 0.000 0.268 88 L C 0.309 177.198 176.870 0.032 0.000 0.984 88 L CA -1.118 53.739 54.840 0.028 0.000 0.853 88 L CB 1.443 43.518 42.059 0.026 0.000 1.215 88 L HN 0.765 nan 8.230 nan 0.000 0.419 89 I N -1.270 119.324 120.570 0.039 0.000 3.079 89 I HA 0.320 4.490 4.170 0.000 0.000 0.295 89 I C 0.321 176.462 176.117 0.041 0.000 1.094 89 I CA -0.427 60.895 61.300 0.037 0.000 1.295 89 I CB 0.857 38.880 38.000 0.038 0.000 1.443 89 I HN 0.640 nan 8.210 nan 0.000 0.607 90 E N 3.002 123.222 120.200 0.034 0.000 2.289 90 E HA 0.004 4.354 4.350 0.000 0.000 0.278 90 E C -0.453 176.169 176.600 0.037 0.000 1.032 90 E CA -0.473 55.947 56.400 0.033 0.000 0.854 90 E CB 0.762 30.477 29.700 0.025 0.000 1.046 90 E HN 0.657 nan 8.360 nan 0.000 0.409 91 N N 4.364 123.089 118.700 0.041 0.000 3.027 91 N HA -0.020 4.720 4.740 0.000 0.000 0.309 91 N C 0.196 175.722 175.510 0.027 0.000 1.222 91 N CA 0.279 53.353 53.050 0.040 0.000 1.187 91 N CB 0.091 38.606 38.487 0.047 0.000 1.458 91 N HN 0.413 nan 8.380 nan 0.000 0.535 92 K N 0.743 121.157 120.400 0.024 0.000 2.116 92 K HA -0.005 4.315 4.320 0.000 0.000 0.203 92 K C 1.365 177.973 176.600 0.014 0.000 1.052 92 K CA 1.063 57.360 56.287 0.017 0.000 0.952 92 K CB 0.056 32.565 32.500 0.016 0.000 0.729 92 K HN 0.355 nan 8.250 nan 0.000 0.446 93 M N 1.314 120.923 119.600 0.015 0.000 2.530 93 M HA -0.092 4.388 4.480 0.000 0.000 0.261 93 M C -0.163 176.141 176.300 0.006 0.000 1.067 93 M CA 1.200 56.506 55.300 0.011 0.000 1.071 93 M CB -0.559 32.048 32.600 0.012 0.000 1.405 93 M HN 0.003 nan 8.290 nan 0.000 0.478 94 K N -0.780 119.625 120.400 0.008 0.000 3.096 94 K HA -0.135 4.185 4.320 0.000 0.000 0.266 94 K C -0.854 175.743 176.600 -0.005 0.000 1.043 94 K CA -0.120 56.169 56.287 0.003 0.000 0.758 94 K CB -2.566 29.935 32.500 0.002 0.000 1.260 94 K HN 0.182 nan 8.250 nan 0.000 0.481 95 V N 2.352 122.261 119.914 -0.008 0.000 2.493 95 V HA -0.045 4.075 4.120 0.000 0.000 0.292 95 V C 1.285 177.359 176.094 -0.034 0.000 1.016 95 V CA 1.023 63.308 62.300 -0.024 0.000 1.097 95 V CB 0.744 32.546 31.823 -0.036 0.000 0.947 95 V HN 0.474 nan 8.190 nan 0.000 0.479 96 D N 2.292 122.671 120.400 -0.036 0.000 2.540 96 D HA 0.148 4.788 4.640 0.000 0.000 0.229 96 D C 0.205 176.474 176.300 -0.051 0.000 1.250 96 D CA -0.263 53.712 54.000 -0.041 0.000 0.817 96 D CB 0.646 41.428 40.800 -0.030 0.000 1.060 96 D HN 0.416 nan 8.370 nan 0.000 0.508 97 E N 1.101 121.269 120.200 -0.053 0.000 2.244 97 E HA 0.304 4.654 4.350 0.000 0.000 0.266 97 E C 0.650 177.215 176.600 -0.058 0.000 0.914 97 E CA -0.773 55.599 56.400 -0.045 0.000 0.794 97 E CB 2.288 31.974 29.700 -0.023 0.000 1.210 97 E HN 0.263 nan 8.360 nan 0.000 0.414 98 M N -0.225 119.365 119.600 -0.016 0.000 2.252 98 M HA 0.189 4.669 4.480 0.000 0.000 0.321 98 M C -0.482 175.800 176.300 -0.031 0.000 1.070 98 M CA 0.016 55.326 55.300 0.017 0.000 1.143 98 M CB 0.083 32.826 32.600 0.238 0.000 1.498 98 M HN -0.020 nan 8.290 nan 0.000 0.445 99 V N 2.493 122.328 119.914 -0.131 0.000 2.459 99 V HA 0.471 4.591 4.120 0.000 0.000 0.295 99 V C -0.182 175.967 176.094 0.091 0.000 1.029 99 V CA -0.469 61.787 62.300 -0.072 0.000 0.874 99 V CB 1.795 33.503 31.823 -0.191 0.000 0.985 99 V HN 1.018 nan 8.190 nan 0.000 0.438 100 T N 4.155 118.786 114.554 0.128 0.000 2.847 100 T HA 0.478 4.828 4.350 0.000 0.000 0.291 100 T C -0.502 174.284 174.700 0.142 0.000 0.998 100 T CA -0.354 61.850 62.100 0.174 0.000 0.967 100 T CB 1.523 70.499 68.868 0.181 0.000 0.954 100 T HN 0.313 nan 8.240 nan 0.000 0.441 101 V N 5.774 125.780 119.914 0.153 0.000 2.350 101 V HA 0.499 4.619 4.120 0.000 0.000 0.276 101 V C 0.473 176.630 176.094 0.105 0.000 1.028 101 V CA -0.832 61.535 62.300 0.112 0.000 0.860 101 V CB 0.726 32.611 31.823 0.104 0.000 0.990 101 V HN 0.782 nan 8.190 nan 0.000 0.453 102 R N 2.501 123.054 120.500 0.088 0.000 2.732 102 R HA 0.592 4.932 4.340 0.000 0.000 0.278 102 R C -0.728 175.611 176.300 0.065 0.000 0.976 102 R CA -0.668 55.490 56.100 0.097 0.000 0.963 102 R CB 1.123 31.522 30.300 0.165 0.000 1.150 102 R HN 0.526 nan 8.270 nan 0.000 0.478 103 D N 0.727 121.162 120.400 0.059 0.000 2.723 103 D HA -0.151 4.489 4.640 0.000 0.000 0.236 103 D C -0.294 176.015 176.300 0.016 0.000 1.138 103 D CA 0.921 54.938 54.000 0.029 0.000 0.676 103 D CB -1.098 39.716 40.800 0.023 0.000 1.069 103 D HN 0.554 nan 8.370 nan 0.000 0.430 104 I N 0.729 121.313 120.570 0.023 0.000 2.668 104 I HA -0.075 4.095 4.170 0.000 0.000 0.285 104 I C 1.282 177.401 176.117 0.004 0.000 1.168 104 I CA 0.607 61.917 61.300 0.017 0.000 1.424 104 I CB 0.437 38.452 38.000 0.025 0.000 1.377 104 I HN -0.155 nan 8.210 nan 0.000 0.560 105 T N 8.235 122.787 114.554 -0.004 0.000 2.853 105 T HA 0.259 4.609 4.350 0.000 0.000 0.298 105 T C -0.239 174.453 174.700 -0.012 0.000 0.978 105 T CA 0.087 62.179 62.100 -0.013 0.000 1.152 105 T CB 0.126 68.984 68.868 -0.017 0.000 0.914 105 T HN 0.357 nan 8.240 nan 0.000 0.539 106 L N 4.918 126.131 121.223 -0.016 0.000 2.404 106 L HA 0.600 4.940 4.340 0.000 0.000 0.272 106 L C -0.368 176.484 176.870 -0.031 0.000 0.980 106 L CA -0.533 54.295 54.840 -0.019 0.000 0.836 106 L CB 1.595 43.648 42.059 -0.009 0.000 1.238 106 L HN 0.694 nan 8.230 nan 0.000 0.408 107 T N 0.742 115.269 114.554 -0.044 0.000 2.815 107 T HA 0.616 4.966 4.350 0.000 0.000 0.289 107 T C -0.389 174.263 174.700 -0.080 0.000 1.000 107 T CA -0.506 61.560 62.100 -0.057 0.000 0.958 107 T CB 1.699 70.529 68.868 -0.064 0.000 0.944 107 T HN 0.534 nan 8.240 nan 0.000 0.442 108 S N 2.074 117.724 115.700 -0.083 0.000 2.921 108 S HA 0.872 5.342 4.470 0.000 0.000 0.315 108 S C -0.831 173.707 174.600 -0.103 0.000 1.087 108 S CA -0.583 57.559 58.200 -0.096 0.000 0.877 108 S CB 1.577 64.736 63.200 -0.069 0.000 1.340 108 S HN 0.864 nan 8.310 nan 0.000 0.622 109 T N 1.211 115.712 114.554 -0.087 0.000 2.916 109 T HA 0.445 4.795 4.350 0.000 0.000 0.298 109 T C -0.259 174.446 174.700 0.009 0.000 1.031 109 T CA -0.541 61.520 62.100 -0.065 0.000 0.993 109 T CB 0.495 69.276 68.868 -0.145 0.000 1.045 109 T HN 0.957 nan 8.240 nan 0.000 0.454 110 C N 2.646 122.013 119.300 0.113 0.000 2.605 110 C HA 0.465 4.925 4.460 0.000 0.000 0.404 110 C C 1.733 176.864 174.990 0.235 0.000 1.284 110 C CA -0.465 58.694 59.018 0.234 0.000 2.199 110 C CB -0.292 27.689 27.740 0.403 0.000 2.647 110 C HN 1.093 nan 8.230 nan 0.000 0.604 111 E N 0.479 120.806 120.200 0.213 0.000 2.489 111 E HA -0.073 4.277 4.350 0.000 0.000 0.193 111 E C 0.672 177.302 176.600 0.049 0.000 1.057 111 E CA 0.682 57.157 56.400 0.126 0.000 0.866 111 E CB -0.275 29.412 29.700 -0.022 0.000 0.916 111 E HN 0.942 nan 8.360 nan 0.000 0.500 112 H N 0.218 119.314 119.070 0.043 0.000 2.486 112 H HA 0.151 4.707 4.556 0.000 0.000 0.287 112 H C 0.770 175.737 175.328 -0.601 0.000 1.010 112 H CA 1.418 57.289 56.048 -0.294 0.000 1.324 112 H CB 0.328 29.853 29.762 -0.395 0.000 1.446 112 H HN 0.386 nan 8.280 nan 0.000 0.537 113 H N -2.137 117.132 119.070 0.331 0.000 3.367 113 H HA 0.103 4.659 4.556 0.000 0.000 0.257 113 H C -0.223 175.353 175.328 0.414 0.000 1.201 113 H CA -0.184 56.024 56.048 0.268 0.000 1.102 113 H CB 0.583 30.467 29.762 0.203 0.000 1.656 113 H HN 0.062 nan 8.280 nan 0.000 0.662 114 F N 1.415 121.480 119.950 0.192 0.000 3.100 114 F HA -0.224 4.303 4.527 0.000 0.000 0.283 114 F C 0.070 175.977 175.800 0.178 0.000 0.900 114 F CA -0.000 58.108 58.000 0.181 0.000 1.010 114 F CB -2.187 36.911 39.000 0.163 0.000 1.029 114 F HN -0.053 nan 8.300 nan 0.000 0.637 115 V N -0.580 119.526 119.914 0.321 0.000 2.713 115 V HA 0.385 4.505 4.120 0.000 0.000 0.307 115 V C 0.981 177.152 176.094 0.130 0.000 1.052 115 V CA -0.891 61.535 62.300 0.208 0.000 0.967 115 V CB 1.890 33.840 31.823 0.213 0.000 1.019 115 V HN 0.188 nan 8.190 nan 0.000 0.459 116 T N 4.621 119.215 114.554 0.065 0.000 2.933 116 T HA 0.226 4.576 4.350 0.000 0.000 0.306 116 T C -0.125 174.663 174.700 0.147 0.000 1.045 116 T CA 0.720 62.836 62.100 0.027 0.000 1.143 116 T CB -0.198 68.590 68.868 -0.133 0.000 1.003 116 T HN 0.363 nan 8.240 nan 0.000 0.540 117 I N 3.188 123.777 120.570 0.031 0.000 2.411 117 I HA 0.262 4.432 4.170 0.000 0.000 0.284 117 I C -0.419 175.686 176.117 -0.019 0.000 1.012 117 I CA -0.730 60.534 61.300 -0.060 0.000 1.119 117 I CB 1.630 39.492 38.000 -0.231 0.000 1.261 117 I HN 0.522 nan 8.210 nan 0.000 0.448 118 D N 5.186 125.616 120.400 0.050 0.000 2.344 118 D HA 0.725 5.365 4.640 0.000 0.000 0.239 118 D C -0.224 176.075 176.300 -0.001 0.000 1.064 118 D CA -0.038 53.990 54.000 0.045 0.000 0.829 118 D CB 1.850 42.737 40.800 0.145 0.000 1.129 118 D HN 0.696 nan 8.370 nan 0.000 0.506 119 G N 1.913 110.702 108.800 -0.018 0.000 2.731 119 G HA2 0.585 4.545 3.960 0.000 0.000 0.309 119 G HA3 0.585 4.545 3.960 0.000 0.000 0.309 119 G C -1.367 173.521 174.900 -0.020 0.000 1.273 119 G CA -0.663 44.424 45.100 -0.020 0.000 0.798 119 G HN 0.332 nan 8.290 nan 0.000 0.509 120 K N -0.876 119.515 120.400 -0.015 0.000 2.469 120 K HA 0.801 5.121 4.320 0.000 0.000 0.254 120 K C -0.665 175.938 176.600 0.004 0.000 0.939 120 K CA -0.186 56.095 56.287 -0.011 0.000 0.812 120 K CB 2.197 34.684 32.500 -0.023 0.000 1.301 120 K HN 0.912 nan 8.250 nan 0.000 0.433 121 A N 1.214 124.042 122.820 0.014 0.000 2.355 121 A HA 0.784 5.104 4.320 0.000 0.000 0.324 121 A C -1.035 176.576 177.584 0.046 0.000 1.117 121 A CA -0.552 51.503 52.037 0.030 0.000 0.785 121 A CB 1.369 20.387 19.000 0.030 0.000 1.254 121 A HN 0.528 nan 8.150 nan 0.000 0.453 122 T N 1.483 116.078 114.554 0.069 0.000 2.847 122 T HA 0.544 4.894 4.350 0.000 0.000 0.291 122 T C -0.912 173.891 174.700 0.173 0.000 0.998 122 T CA -0.243 61.916 62.100 0.098 0.000 0.967 122 T CB 1.056 69.948 68.868 0.041 0.000 0.954 122 T HN 0.510 nan 8.240 nan 0.000 0.441 123 V N 2.485 122.494 119.914 0.159 0.000 2.604 123 V HA 0.937 5.057 4.120 0.000 0.000 0.305 123 V C -0.182 176.026 176.094 0.189 0.000 1.043 123 V CA -0.773 61.610 62.300 0.138 0.000 0.888 123 V CB 1.671 33.535 31.823 0.067 0.000 0.995 123 V HN 1.066 nan 8.190 nan 0.000 0.429 124 A N 4.227 127.106 122.820 0.098 0.000 2.498 124 A HA 1.022 5.342 4.320 0.000 0.000 0.298 124 A C -1.490 176.154 177.584 0.100 0.000 1.075 124 A CA -0.568 51.557 52.037 0.146 0.000 0.714 124 A CB 2.014 21.149 19.000 0.225 0.000 1.299 124 A HN 1.412 nan 8.150 nan 0.000 0.407 125 Y N -1.101 119.253 120.300 0.090 0.000 2.609 125 Y HA 0.781 5.331 4.550 0.000 0.000 0.336 125 Y C -1.495 174.545 175.900 0.233 0.000 1.129 125 Y CA -1.832 56.365 58.100 0.162 0.000 1.040 125 Y CB 0.946 39.450 38.460 0.075 0.000 1.310 125 Y HN 0.493 nan 8.280 nan 0.000 0.460 126 I N 3.582 124.237 120.570 0.142 0.000 2.359 126 I HA 0.383 4.553 4.170 0.000 0.000 0.284 126 I C -2.546 173.561 176.117 -0.018 0.000 1.018 126 I CA -2.169 59.094 61.300 -0.061 0.000 1.173 126 I CB 1.498 39.480 38.000 -0.030 0.000 1.326 126 I HN 0.380 nan 8.210 nan 0.000 0.462 127 P HA -0.005 nan 4.420 nan 0.000 0.261 127 P C -0.053 177.287 177.300 0.067 0.000 1.173 127 P CA 0.290 63.424 63.100 0.057 0.000 0.760 127 P CB 1.143 32.831 31.700 -0.021 0.000 0.783 128 K N 2.426 122.890 120.400 0.107 0.000 3.038 128 K HA 0.063 4.383 4.320 0.000 0.000 0.232 128 K C 0.889 177.523 176.600 0.057 0.000 1.124 128 K CA 0.074 56.400 56.287 0.064 0.000 1.232 128 K CB 0.063 32.601 32.500 0.064 0.000 1.767 128 K HN 0.236 nan 8.250 nan 0.000 0.463 129 D N 0.392 120.828 120.400 0.059 0.000 2.262 129 D HA 0.049 4.689 4.640 0.000 0.000 0.212 129 D C 0.165 176.500 176.300 0.058 0.000 0.964 129 D CA 0.456 54.485 54.000 0.048 0.000 0.875 129 D CB 0.467 41.289 40.800 0.037 0.000 0.996 129 D HN 0.126 nan 8.370 nan 0.000 0.497 130 S N 0.069 115.815 115.700 0.076 0.000 2.638 130 S HA 0.581 5.051 4.470 0.000 0.000 0.298 130 S C -0.133 174.547 174.600 0.133 0.000 1.111 130 S CA -0.802 57.447 58.200 0.081 0.000 1.027 130 S CB 2.897 66.132 63.200 0.059 0.000 1.064 130 S HN -0.142 nan 8.310 nan 0.000 0.525 131 V N 2.386 122.375 119.914 0.125 0.000 2.419 131 V HA 0.361 4.481 4.120 0.000 0.000 0.287 131 V C -0.204 175.965 176.094 0.125 0.000 1.017 131 V CA -0.600 61.815 62.300 0.191 0.000 0.844 131 V CB 1.233 33.149 31.823 0.155 0.000 1.011 131 V HN 0.917 nan 8.190 nan 0.000 0.429 132 I N 3.852 124.470 120.570 0.079 0.000 2.779 132 I HA 0.472 4.642 4.170 0.000 0.000 0.285 132 I C 1.223 177.361 176.117 0.036 0.000 1.134 132 I CA 0.390 61.689 61.300 -0.001 0.000 1.398 132 I CB 0.949 38.872 38.000 -0.129 0.000 1.404 132 I HN 0.708 nan 8.210 nan 0.000 0.587 133 G N 6.039 114.851 108.800 0.020 0.000 2.491 133 G HA2 0.164 4.124 3.960 0.000 0.000 0.238 133 G HA3 0.164 4.124 3.960 0.000 0.000 0.238 133 G C 0.696 175.611 174.900 0.026 0.000 1.277 133 G CA -0.459 44.659 45.100 0.029 0.000 0.851 133 G HN 0.791 nan 8.290 nan 0.000 0.573 134 L N 1.878 123.126 121.223 0.042 0.000 1.961 134 L HA -0.174 4.166 4.340 0.000 0.000 0.210 134 L C 3.312 180.195 176.870 0.022 0.000 1.072 134 L CA 1.996 56.864 54.840 0.046 0.000 0.749 134 L CB -0.702 41.389 42.059 0.053 0.000 0.889 134 L HN 0.731 nan 8.230 nan 0.000 0.432 135 S N -0.394 115.315 115.700 0.014 0.000 2.423 135 S HA -0.220 4.250 4.470 0.000 0.000 0.238 135 S C 1.973 176.566 174.600 -0.011 0.000 1.028 135 S CA 1.064 59.266 58.200 0.003 0.000 1.000 135 S CB -0.352 62.848 63.200 0.001 0.000 0.797 135 S HN 0.271 nan 8.310 nan 0.000 0.487 136 K N 1.633 122.022 120.400 -0.018 0.000 2.063 136 K HA 0.067 4.387 4.320 0.000 0.000 0.208 136 K C 2.076 178.647 176.600 -0.048 0.000 1.048 136 K CA 1.437 57.700 56.287 -0.040 0.000 0.928 136 K CB -0.984 31.492 32.500 -0.040 0.000 0.713 136 K HN 0.532 nan 8.250 nan 0.000 0.442 137 I N 1.783 122.330 120.570 -0.038 0.000 2.194 137 I HA -0.334 3.836 4.170 0.000 0.000 0.246 137 I C 2.012 178.124 176.117 -0.009 0.000 1.093 137 I CA 1.227 62.507 61.300 -0.032 0.000 1.355 137 I CB -0.406 37.584 38.000 -0.017 0.000 1.046 137 I HN 0.276 nan 8.210 nan 0.000 0.413 138 N N 0.806 119.504 118.700 -0.003 0.000 2.120 138 N HA -0.160 4.580 4.740 0.000 0.000 0.188 138 N C 1.937 177.445 175.510 -0.003 0.000 1.024 138 N CA 1.191 54.243 53.050 0.003 0.000 0.852 138 N CB -0.139 38.349 38.487 0.002 0.000 1.003 138 N HN 0.457 nan 8.380 nan 0.000 0.424 139 R N 0.694 121.179 120.500 -0.024 0.000 2.090 139 R HA 0.074 4.414 4.340 0.000 0.000 0.228 139 R C 2.292 178.561 176.300 -0.050 0.000 1.110 139 R CA 0.661 56.735 56.100 -0.043 0.000 0.973 139 R CB -0.234 30.022 30.300 -0.074 0.000 0.869 139 R HN 0.225 nan 8.270 nan 0.000 0.440 140 I N 0.349 120.880 120.570 -0.065 0.000 2.202 140 I HA -0.248 3.922 4.170 0.000 0.000 0.242 140 I C 2.333 178.565 176.117 0.191 0.000 1.091 140 I CA 1.077 62.362 61.300 -0.026 0.000 1.368 140 I CB -0.275 37.717 38.000 -0.014 0.000 1.058 140 I HN -0.047 nan 8.210 nan 0.000 0.410 141 V N 0.394 120.379 119.914 0.119 0.000 2.287 141 V HA -0.300 3.820 4.120 0.000 0.000 0.248 141 V C 2.463 178.635 176.094 0.130 0.000 1.053 141 V CA 1.762 64.140 62.300 0.131 0.000 1.027 141 V CB -0.567 31.291 31.823 0.059 0.000 0.646 141 V HN 0.466 nan 8.190 nan 0.000 0.447 142 Q N -1.478 118.364 119.800 0.070 0.000 2.364 142 Q HA -0.127 4.213 4.340 0.000 0.000 0.207 142 Q C 1.939 177.944 176.000 0.009 0.000 0.970 142 Q CA 1.211 57.029 55.803 0.025 0.000 0.888 142 Q CB -0.332 28.404 28.738 -0.003 0.000 0.951 142 Q HN 0.724 nan 8.270 nan 0.000 0.469 143 F N 0.079 119.964 119.950 -0.108 0.000 2.084 143 F HA -0.175 4.352 4.527 0.000 0.000 0.296 143 F C 1.551 177.175 175.800 -0.293 0.000 1.111 143 F CA 1.252 59.095 58.000 -0.261 0.000 1.224 143 F CB -0.387 38.338 39.000 -0.459 0.000 0.991 143 F HN -0.055 nan 8.300 nan 0.000 0.471 144 F N 0.261 120.115 119.950 -0.160 0.000 2.502 144 F HA 0.081 4.608 4.527 0.000 0.000 0.298 144 F C 2.383 178.068 175.800 -0.192 0.000 1.111 144 F CA 0.737 58.609 58.000 -0.214 0.000 1.445 144 F CB -0.946 38.057 39.000 0.006 0.000 1.081 144 F HN 0.097 nan 8.300 nan 0.000 0.558 145 A N -0.917 121.900 122.820 -0.005 0.000 2.016 145 A HA -0.051 4.269 4.320 0.000 0.000 0.217 145 A C 1.498 179.012 177.584 -0.117 0.000 1.162 145 A CA 0.524 52.538 52.037 -0.038 0.000 0.662 145 A CB -0.293 18.691 19.000 -0.027 0.000 0.812 145 A HN 0.153 nan 8.150 nan 0.000 0.450 146 Q N 1.106 120.784 119.800 -0.203 0.000 3.254 146 Q HA 0.262 4.602 4.340 0.000 0.000 0.315 146 Q C -0.683 175.199 176.000 -0.197 0.000 1.405 146 Q CA 0.445 56.112 55.803 -0.227 0.000 0.966 146 Q CB -0.362 28.215 28.738 -0.268 0.000 1.706 146 Q HN 0.560 nan 8.270 nan 0.000 0.525 147 R N 0.142 120.588 120.500 -0.090 0.000 2.692 147 R HA 0.387 4.727 4.340 0.000 0.000 0.269 147 R C -2.953 173.339 176.300 -0.014 0.000 1.030 147 R CA -2.038 54.034 56.100 -0.047 0.000 0.882 147 R CB 1.379 31.582 30.300 -0.161 0.000 1.250 147 R HN -0.022 nan 8.270 nan 0.000 0.465 148 P HA 0.086 nan 4.420 nan 0.000 0.275 148 P C -0.837 176.408 177.300 -0.091 0.000 1.276 148 P CA 0.047 63.012 63.100 -0.224 0.000 0.782 148 P CB 0.779 32.183 31.700 -0.493 0.000 0.851 149 Q N 1.448 121.237 119.800 -0.018 0.000 2.486 149 Q HA 0.648 4.988 4.340 0.000 0.000 0.274 149 Q C -0.884 175.177 176.000 0.102 0.000 1.076 149 Q CA -0.972 54.850 55.803 0.032 0.000 0.872 149 Q CB 2.251 31.008 28.738 0.033 0.000 1.383 149 Q HN 0.086 nan 8.270 nan 0.000 0.478 150 V N 1.324 121.306 119.914 0.114 0.000 2.569 150 V HA 0.072 4.192 4.120 0.000 0.000 0.301 150 V C 0.939 177.114 176.094 0.135 0.000 1.044 150 V CA -0.213 62.187 62.300 0.167 0.000 0.874 150 V CB 1.802 33.718 31.823 0.155 0.000 1.002 150 V HN 0.788 nan 8.190 nan 0.000 0.424 151 Q N 2.496 122.405 119.800 0.182 0.000 2.173 151 Q HA -0.267 4.073 4.340 0.000 0.000 0.208 151 Q C 1.443 177.494 176.000 0.086 0.000 0.989 151 Q CA 2.627 58.516 55.803 0.143 0.000 0.872 151 Q CB 0.335 29.203 28.738 0.216 0.000 0.909 151 Q HN 0.887 nan 8.270 nan 0.000 0.420 152 E N -0.313 119.932 120.200 0.076 0.000 2.106 152 E HA -0.169 4.181 4.350 0.000 0.000 0.192 152 E C 1.823 178.446 176.600 0.038 0.000 0.984 152 E CA 1.086 57.515 56.400 0.049 0.000 0.806 152 E CB -0.117 29.608 29.700 0.043 0.000 0.750 152 E HN 0.234 nan 8.360 nan 0.000 0.458 153 R N 0.237 120.766 120.500 0.048 0.000 2.075 153 R HA -0.034 4.306 4.340 0.000 0.000 0.226 153 R C 2.192 178.504 176.300 0.020 0.000 1.114 153 R CA 0.596 56.718 56.100 0.036 0.000 0.972 153 R CB -0.203 30.126 30.300 0.049 0.000 0.869 153 R HN 0.211 nan 8.270 nan 0.000 0.437 154 L N 1.009 122.252 121.223 0.033 0.000 2.079 154 L HA -0.138 4.202 4.340 0.000 0.000 0.210 154 L C 1.764 178.618 176.870 -0.027 0.000 1.081 154 L CA 2.062 56.915 54.840 0.022 0.000 0.752 154 L CB -0.673 41.412 42.059 0.044 0.000 0.896 154 L HN 0.124 nan 8.230 nan 0.000 0.433 155 T N -0.775 113.772 114.554 -0.011 0.000 2.737 155 T HA -0.153 4.197 4.350 0.000 0.000 0.265 155 T C 1.839 176.500 174.700 -0.065 0.000 1.038 155 T CA 1.412 63.496 62.100 -0.027 0.000 1.144 155 T CB -0.191 68.677 68.868 0.000 0.000 0.866 155 T HN 0.406 nan 8.240 nan 0.000 0.434 156 Q N 1.185 120.953 119.800 -0.054 0.000 2.084 156 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 156 Q C 2.509 178.435 176.000 -0.124 0.000 0.978 156 Q CA 1.365 57.129 55.803 -0.064 0.000 0.844 156 Q CB -0.367 28.354 28.738 -0.029 0.000 0.898 156 Q HN 0.672 nan 8.270 nan 0.000 0.426 157 Q N 0.207 119.902 119.800 -0.175 0.000 2.030 157 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 157 Q C 2.300 177.946 176.000 -0.591 0.000 0.986 157 Q CA 1.195 56.776 55.803 -0.370 0.000 0.843 157 Q CB -0.256 28.229 28.738 -0.423 0.000 0.904 157 Q HN 0.395 nan 8.270 nan 0.000 0.420 158 I N 0.561 120.827 120.570 -0.507 0.000 2.151 158 I HA -0.307 3.863 4.170 0.000 0.000 0.243 158 I C 2.442 178.430 176.117 -0.215 0.000 1.080 158 I CA 0.859 61.937 61.300 -0.369 0.000 1.339 158 I CB -0.445 37.451 38.000 -0.174 0.000 1.039 158 I HN 0.218 nan 8.210 nan 0.000 0.409 159 L N 1.165 122.291 121.223 -0.161 0.000 1.956 159 L HA -0.249 4.091 4.340 0.000 0.000 0.216 159 L C 2.462 179.279 176.870 -0.089 0.000 1.073 159 L CA 2.014 56.786 54.840 -0.114 0.000 0.762 159 L CB -0.578 41.423 42.059 -0.096 0.000 0.889 159 L HN 0.078 nan 8.230 nan 0.000 0.433 160 I N 0.125 120.643 120.570 -0.087 0.000 2.151 160 I HA -0.355 3.815 4.170 0.000 0.000 0.243 160 I C 2.711 178.816 176.117 -0.020 0.000 1.080 160 I CA 1.733 63.006 61.300 -0.044 0.000 1.339 160 I CB -1.909 36.071 38.000 -0.033 0.000 1.039 160 I HN 0.459 nan 8.210 nan 0.000 0.409 161 A N 0.904 123.692 122.820 -0.053 0.000 1.883 161 A HA -0.180 4.140 4.320 0.000 0.000 0.217 161 A C 2.400 180.025 177.584 0.068 0.000 1.186 161 A CA 1.524 53.605 52.037 0.073 0.000 0.624 161 A CB -0.882 18.191 19.000 0.122 0.000 0.822 161 A HN 0.433 nan 8.150 nan 0.000 0.444 162 L N -0.887 120.335 121.223 -0.002 0.000 2.156 162 L HA -0.201 4.139 4.340 0.000 0.000 0.208 162 L C 2.866 179.724 176.870 -0.019 0.000 1.095 162 L CA 1.167 55.992 54.840 -0.025 0.000 0.770 162 L CB -0.529 41.485 42.059 -0.075 0.000 0.914 162 L HN 0.489 nan 8.230 nan 0.000 0.439 163 Q N -0.656 119.139 119.800 -0.007 0.000 2.050 163 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 163 Q C 2.205 178.216 176.000 0.019 0.000 0.980 163 Q CA 1.972 57.783 55.803 0.012 0.000 0.840 163 Q CB -0.358 28.387 28.738 0.011 0.000 0.898 163 Q HN 0.433 nan 8.270 nan 0.000 0.424 164 T N 1.850 116.417 114.554 0.021 0.000 2.622 164 T HA -0.120 4.230 4.350 0.000 0.000 0.266 164 T C 1.807 176.522 174.700 0.025 0.000 1.047 164 T CA 1.102 63.216 62.100 0.024 0.000 1.159 164 T CB -0.291 68.596 68.868 0.032 0.000 0.863 164 T HN 0.190 nan 8.240 nan 0.000 0.422 165 L N 0.409 121.656 121.223 0.040 0.000 2.456 165 L HA 0.059 4.399 4.340 0.000 0.000 0.224 165 L C 2.046 178.922 176.870 0.010 0.000 1.148 165 L CA 0.677 55.539 54.840 0.037 0.000 0.825 165 L CB -0.431 41.673 42.059 0.074 0.000 0.937 165 L HN 0.266 nan 8.230 nan 0.000 0.450 166 L N -1.237 119.988 121.223 0.003 0.000 2.470 166 L HA 0.246 4.586 4.340 0.000 0.000 0.219 166 L C 1.590 178.485 176.870 0.042 0.000 1.071 166 L CA 0.711 55.555 54.840 0.007 0.000 0.850 166 L CB 0.119 42.167 42.059 -0.019 0.000 1.040 166 L HN 0.382 nan 8.230 nan 0.000 0.475 167 G N 0.477 109.299 108.800 0.037 0.000 2.176 167 G HA2 -0.221 3.739 3.960 0.000 0.000 0.232 167 G HA3 -0.221 3.739 3.960 0.000 0.000 0.232 167 G C 0.241 175.170 174.900 0.049 0.000 0.986 167 G CA 0.202 45.325 45.100 0.039 0.000 0.643 167 G HN 0.320 nan 8.290 nan 0.000 0.522 168 T N -1.236 113.357 114.554 0.065 0.000 2.901 168 T HA 0.636 4.986 4.350 0.000 0.000 0.293 168 T C 0.428 175.170 174.700 0.071 0.000 1.084 168 T CA -0.542 61.602 62.100 0.074 0.000 1.008 168 T CB 1.746 70.681 68.868 0.112 0.000 1.170 168 T HN -0.079 nan 8.240 nan 0.000 0.509 169 N N 0.536 119.277 118.700 0.067 0.000 2.299 169 N HA 0.084 4.824 4.740 0.000 0.000 0.187 169 N C -0.146 175.432 175.510 0.113 0.000 1.099 169 N CA -0.037 53.051 53.050 0.064 0.000 0.867 169 N CB 0.006 38.519 38.487 0.043 0.000 0.974 169 N HN 0.419 nan 8.380 nan 0.000 0.477 170 N N 1.123 119.911 118.700 0.146 0.000 2.819 170 N HA 0.085 4.825 4.740 0.000 0.000 0.284 170 N C -0.923 174.827 175.510 0.400 0.000 1.196 170 N CA 0.270 53.479 53.050 0.266 0.000 1.114 170 N CB 0.469 39.040 38.487 0.140 0.000 1.437 170 N HN -0.129 nan 8.380 nan 0.000 0.518 171 V N 0.201 120.271 119.914 0.260 0.000 2.888 171 V HA 0.774 4.894 4.120 0.000 0.000 0.309 171 V C -0.635 175.192 176.094 -0.444 0.000 1.114 171 V CA -1.046 61.236 62.300 -0.031 0.000 0.940 171 V CB 2.096 33.913 31.823 -0.010 0.000 1.021 171 V HN 0.448 nan 8.190 nan 0.000 0.426 172 A N 3.598 125.879 122.820 -0.898 0.000 2.414 172 A HA 0.974 5.294 4.320 0.000 0.000 0.306 172 A C -1.417 175.778 177.584 -0.647 0.000 1.054 172 A CA -0.606 50.738 52.037 -1.155 0.000 0.724 172 A CB 2.073 19.527 19.000 -2.577 0.000 1.267 172 A HN 0.824 nan 8.150 nan 0.000 0.418 173 V N 0.884 120.582 119.914 -0.361 0.000 2.686 173 V HA 0.751 4.871 4.120 0.000 0.000 0.306 173 V C -0.214 175.920 176.094 0.065 0.000 1.065 173 V CA -0.457 61.797 62.300 -0.076 0.000 0.894 173 V CB 1.910 33.688 31.823 -0.076 0.000 1.004 173 V HN 0.980 nan 8.190 nan 0.000 0.424 174 S N 4.906 120.709 115.700 0.171 0.000 2.614 174 S HA 0.815 5.285 4.470 0.000 0.000 0.288 174 S C -1.135 173.512 174.600 0.079 0.000 1.137 174 S CA -0.421 57.868 58.200 0.147 0.000 0.992 174 S CB 0.934 64.257 63.200 0.204 0.000 1.026 174 S HN 0.565 nan 8.310 nan 0.000 0.486 175 I N 3.112 123.715 120.570 0.054 0.000 2.569 175 I HA 0.482 4.652 4.170 0.000 0.000 0.296 175 I C -1.021 175.117 176.117 0.036 0.000 1.028 175 I CA -0.727 60.596 61.300 0.038 0.000 1.082 175 I CB 2.273 40.294 38.000 0.036 0.000 1.264 175 I HN 0.598 nan 8.210 nan 0.000 0.429 176 D N 4.410 124.825 120.400 0.024 0.000 2.620 176 D HA 0.752 5.392 4.640 0.000 0.000 0.252 176 D C -1.208 175.105 176.300 0.021 0.000 1.207 176 D CA -0.097 53.917 54.000 0.024 0.000 0.884 176 D CB 1.629 42.433 40.800 0.007 0.000 1.262 176 D HN 0.734 nan 8.370 nan 0.000 0.552 177 A N 2.237 125.083 122.820 0.043 0.000 2.602 177 A HA 0.687 5.007 4.320 0.000 0.000 0.290 177 A C -1.574 176.043 177.584 0.054 0.000 1.114 177 A CA -0.674 51.375 52.037 0.020 0.000 0.683 177 A CB 1.623 20.601 19.000 -0.035 0.000 1.281 177 A HN 0.364 nan 8.150 nan 0.000 0.416 178 V N 2.313 122.216 119.914 -0.020 0.000 2.370 178 V HA 0.340 4.460 4.120 0.000 0.000 0.283 178 V C -0.559 175.462 176.094 -0.122 0.000 1.023 178 V CA -0.409 61.855 62.300 -0.060 0.000 0.857 178 V CB 1.074 32.791 31.823 -0.177 0.000 0.985 178 V HN 0.820 nan 8.190 nan 0.000 0.443 179 H N 5.357 124.346 119.070 -0.136 0.000 2.705 179 H HA 0.181 4.737 4.556 0.000 0.000 0.291 179 H C -0.087 175.148 175.328 -0.156 0.000 1.085 179 H CA -0.127 55.883 56.048 -0.064 0.000 1.357 179 H CB 1.141 30.887 29.762 -0.028 0.000 1.419 179 H HN 0.656 nan 8.280 nan 0.000 0.462 180 Y N 1.120 121.448 120.300 0.046 0.000 2.497 180 Y HA -0.183 4.367 4.550 0.000 0.000 0.292 180 Y C 2.576 178.469 175.900 -0.012 0.000 1.137 180 Y CA 0.763 58.873 58.100 0.017 0.000 1.285 180 Y CB -0.040 38.422 38.460 0.003 0.000 0.991 180 Y HN 0.680 nan 8.280 nan 0.000 0.556 181 C N -3.023 116.321 119.300 0.073 0.000 2.576 181 C HA 0.209 4.669 4.460 0.000 0.000 0.267 181 C C 1.832 176.733 174.990 -0.148 0.000 1.364 181 C CA -0.225 58.709 59.018 -0.139 0.000 1.723 181 C CB -1.518 25.977 27.740 -0.408 0.000 1.778 181 C HN 0.259 nan 8.230 nan 0.000 0.572 182 V N 0.598 120.474 119.914 -0.062 0.000 3.307 182 V HA 0.087 4.207 4.120 0.000 0.000 0.244 182 V C 2.641 178.692 176.094 -0.072 0.000 1.196 182 V CA 1.504 63.761 62.300 -0.071 0.000 1.132 182 V CB -0.147 31.636 31.823 -0.066 0.000 0.875 182 V HN 0.560 nan 8.190 nan 0.000 0.468 183 K N 1.058 121.399 120.400 -0.098 0.000 2.211 183 K HA 0.160 4.480 4.320 0.000 0.000 0.201 183 K C 1.576 178.172 176.600 -0.007 0.000 1.052 183 K CA 1.193 57.417 56.287 -0.106 0.000 0.973 183 K CB 0.090 32.413 32.500 -0.296 0.000 0.766 183 K HN 0.358 nan 8.250 nan 0.000 0.466 184 A N 1.257 124.114 122.820 0.063 0.000 2.430 184 A HA 0.194 4.514 4.320 0.000 0.000 0.243 184 A C 0.192 177.804 177.584 0.047 0.000 1.254 184 A CA -0.445 51.654 52.037 0.103 0.000 0.914 184 A CB 0.075 19.197 19.000 0.203 0.000 0.998 184 A HN 0.296 nan 8.150 nan 0.000 0.515 185 R N -2.366 118.139 120.500 0.007 0.000 2.765 185 R HA 0.443 4.783 4.340 0.000 0.000 0.277 185 R C 0.463 176.744 176.300 -0.031 0.000 1.028 185 R CA 0.438 56.532 56.100 -0.010 0.000 0.860 185 R CB -0.254 30.036 30.300 -0.017 0.000 1.270 185 R HN 1.309 nan 8.270 nan 0.000 0.484 186 G N 2.132 110.921 108.800 -0.018 0.000 2.557 186 G HA2 -0.381 3.579 3.960 0.000 0.000 0.292 186 G HA3 -0.381 3.579 3.960 0.000 0.000 0.292 186 G C 0.674 175.566 174.900 -0.014 0.000 1.162 186 G CA 0.560 45.650 45.100 -0.016 0.000 0.964 186 G HN 0.726 nan 8.290 nan 0.000 0.541 187 I N 2.576 123.132 120.570 -0.022 0.000 2.676 187 I HA 0.168 4.338 4.170 0.000 0.000 0.259 187 I C 1.602 177.706 176.117 -0.021 0.000 1.194 187 I CA 1.532 62.819 61.300 -0.021 0.000 1.473 187 I CB -0.606 37.377 38.000 -0.028 0.000 1.096 187 I HN 0.551 nan 8.210 nan 0.000 0.443 188 R N 1.560 122.045 120.500 -0.024 0.000 3.205 188 R HA -0.203 4.137 4.340 0.000 0.000 0.249 188 R C -0.362 175.923 176.300 -0.025 0.000 0.937 188 R CA 0.710 56.798 56.100 -0.019 0.000 0.641 188 R CB -2.211 28.085 30.300 -0.007 0.000 1.114 188 R HN 0.434 nan 8.270 nan 0.000 0.451 189 D N -0.056 120.321 120.400 -0.038 0.000 2.347 189 D HA 0.298 4.938 4.640 0.000 0.000 0.235 189 D C 0.895 177.164 176.300 -0.051 0.000 1.149 189 D CA 0.406 54.382 54.000 -0.040 0.000 0.850 189 D CB 1.166 41.939 40.800 -0.045 0.000 1.061 189 D HN 0.376 nan 8.370 nan 0.000 0.487 190 A N 2.830 125.627 122.820 -0.037 0.000 2.169 190 A HA -0.034 4.286 4.320 0.000 0.000 0.212 190 A C 1.658 179.218 177.584 -0.040 0.000 1.153 190 A CA 1.287 53.302 52.037 -0.037 0.000 0.756 190 A CB -0.026 18.965 19.000 -0.015 0.000 0.813 190 A HN 0.627 nan 8.150 nan 0.000 0.471 191 T N -3.099 111.433 114.554 -0.037 0.000 2.964 191 T HA 0.156 4.506 4.350 0.000 0.000 0.249 191 T C 1.114 175.794 174.700 -0.033 0.000 1.000 191 T CA 0.570 62.653 62.100 -0.030 0.000 0.992 191 T CB -0.711 68.145 68.868 -0.019 0.000 1.087 191 T HN 0.494 nan 8.240 nan 0.000 0.489 192 S N 1.563 117.240 115.700 -0.039 0.000 2.584 192 S HA 0.672 5.142 4.470 0.000 0.000 0.270 192 S C -0.014 174.566 174.600 -0.033 0.000 1.346 192 S CA -0.345 57.833 58.200 -0.035 0.000 1.018 192 S CB 0.749 63.923 63.200 -0.042 0.000 0.899 192 S HN 1.054 nan 8.310 nan 0.000 0.542 193 A N 1.119 123.929 122.820 -0.017 0.000 2.572 193 A HA 0.712 5.032 4.320 0.000 0.000 0.295 193 A C -0.400 177.191 177.584 0.012 0.000 1.072 193 A CA -0.861 51.180 52.037 0.006 0.000 0.691 193 A CB 1.494 20.500 19.000 0.009 0.000 1.291 193 A HN 0.799 nan 8.150 nan 0.000 0.404 194 T N 1.864 116.445 114.554 0.046 0.000 2.823 194 T HA 0.661 5.011 4.350 0.000 0.000 0.279 194 T C -0.431 174.298 174.700 0.047 0.000 0.998 194 T CA -0.085 62.033 62.100 0.030 0.000 0.994 194 T CB 1.262 70.134 68.868 0.007 0.000 0.960 194 T HN 0.649 nan 8.240 nan 0.000 0.448 195 T N 2.898 117.468 114.554 0.026 0.000 2.792 195 T HA 0.656 5.006 4.350 0.000 0.000 0.280 195 T C -0.035 174.686 174.700 0.034 0.000 0.990 195 T CA -0.909 61.209 62.100 0.030 0.000 0.960 195 T CB 1.186 70.064 68.868 0.016 0.000 0.939 195 T HN 0.704 nan 8.240 nan 0.000 0.439 196 T N -0.382 114.198 114.554 0.044 0.000 2.861 196 T HA 0.806 5.156 4.350 0.000 0.000 0.287 196 T C -0.299 174.433 174.700 0.053 0.000 1.003 196 T CA -0.941 61.185 62.100 0.044 0.000 0.977 196 T CB 1.737 70.632 68.868 0.046 0.000 0.996 196 T HN 0.674 nan 8.240 nan 0.000 0.448 197 T N -0.876 113.711 114.554 0.056 0.000 2.900 197 T HA 0.726 5.076 4.350 0.000 0.000 0.295 197 T C -0.768 173.951 174.700 0.032 0.000 1.044 197 T CA -0.788 61.356 62.100 0.073 0.000 0.995 197 T CB 1.799 70.749 68.868 0.137 0.000 1.072 197 T HN 0.554 nan 8.240 nan 0.000 0.473 198 S N 2.059 117.752 115.700 -0.011 0.000 2.552 198 S HA 0.612 5.082 4.470 0.000 0.000 0.314 198 S C -0.693 173.845 174.600 -0.103 0.000 1.099 198 S CA -0.766 57.408 58.200 -0.043 0.000 1.070 198 S CB 0.384 63.552 63.200 -0.054 0.000 0.998 198 S HN 0.650 nan 8.310 nan 0.000 0.474 199 L N 2.788 123.971 121.223 -0.066 0.000 2.322 199 L HA 0.810 5.150 4.340 0.000 0.000 0.281 199 L C 0.645 177.504 176.870 -0.017 0.000 1.014 199 L CA -0.595 54.196 54.840 -0.082 0.000 0.815 199 L CB 1.720 43.776 42.059 -0.005 0.000 1.247 199 L HN 0.708 nan 8.230 nan 0.000 0.421 200 G N 0.423 109.226 108.800 0.005 0.000 2.537 200 G HA2 0.625 4.585 3.960 0.000 0.000 0.308 200 G HA3 0.625 4.585 3.960 0.000 0.000 0.308 200 G C 0.172 175.157 174.900 0.142 0.000 1.237 200 G CA -0.090 45.044 45.100 0.057 0.000 0.968 200 G HN 0.907 nan 8.290 nan 0.000 0.481 201 G N -0.387 108.463 108.800 0.083 0.000 2.634 201 G HA2 -0.310 3.650 3.960 0.000 0.000 0.309 201 G HA3 -0.310 3.650 3.960 0.000 0.000 0.309 201 G C 1.350 176.258 174.900 0.014 0.000 1.265 201 G CA 0.677 45.810 45.100 0.055 0.000 0.998 201 G HN 1.099 nan 8.290 nan 0.000 0.551 202 L N -0.175 121.002 121.223 -0.077 0.000 2.191 202 L HA 0.050 4.390 4.340 0.000 0.000 0.212 202 L C 2.832 179.584 176.870 -0.196 0.000 1.103 202 L CA 1.254 55.985 54.840 -0.181 0.000 0.769 202 L CB -0.394 41.479 42.059 -0.309 0.000 0.908 202 L HN 0.415 nan 8.230 nan 0.000 0.438 203 F N 0.031 119.947 119.950 -0.056 0.000 2.293 203 F HA -0.176 4.351 4.527 0.000 0.000 0.300 203 F C 2.536 178.302 175.800 -0.056 0.000 1.086 203 F CA 1.300 59.255 58.000 -0.076 0.000 1.375 203 F CB -0.256 38.636 39.000 -0.179 0.000 1.045 203 F HN -0.003 nan 8.300 nan 0.000 0.516 204 K N 0.006 120.473 120.400 0.113 0.000 2.121 204 K HA -0.062 4.258 4.320 0.000 0.000 0.203 204 K C 2.354 178.963 176.600 0.016 0.000 1.041 204 K CA 1.106 57.428 56.287 0.058 0.000 0.969 204 K CB -0.093 32.432 32.500 0.043 0.000 0.799 204 K HN 0.209 nan 8.250 nan 0.000 0.456 205 S N 0.001 115.698 115.700 -0.004 0.000 2.357 205 S HA -0.040 4.430 4.470 0.000 0.000 0.221 205 S C 1.242 175.814 174.600 -0.047 0.000 1.031 205 S CA 0.464 58.649 58.200 -0.025 0.000 0.982 205 S CB -0.269 62.915 63.200 -0.026 0.000 0.853 205 S HN 0.152 nan 8.310 nan 0.000 0.458 206 S N 1.278 116.937 115.700 -0.067 0.000 2.422 206 S HA 0.269 4.739 4.470 0.000 0.000 0.283 206 S C 0.871 175.413 174.600 -0.097 0.000 1.163 206 S CA -0.564 57.586 58.200 -0.084 0.000 1.054 206 S CB 1.013 64.148 63.200 -0.110 0.000 0.967 206 S HN 0.397 nan 8.310 nan 0.000 0.499 207 Q N 4.856 124.589 119.800 -0.111 0.000 2.084 207 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 207 Q C 1.814 177.720 176.000 -0.157 0.000 0.978 207 Q CA 2.352 58.041 55.803 -0.190 0.000 0.844 207 Q CB -0.512 28.121 28.738 -0.175 0.000 0.898 207 Q HN 0.903 nan 8.270 nan 0.000 0.426 208 N N -1.333 117.321 118.700 -0.077 0.000 2.043 208 N HA -0.150 4.590 4.740 0.000 0.000 0.193 208 N C 1.431 176.940 175.510 -0.002 0.000 1.037 208 N CA 2.446 55.481 53.050 -0.025 0.000 0.851 208 N CB -0.561 37.912 38.487 -0.025 0.000 1.027 208 N HN 0.245 nan 8.380 nan 0.000 0.422 209 T N 0.134 114.658 114.554 -0.049 0.000 2.708 209 T HA -0.113 4.237 4.350 0.000 0.000 0.266 209 T C 1.848 176.604 174.700 0.093 0.000 1.037 209 T CA 1.068 63.132 62.100 -0.061 0.000 1.146 209 T CB -0.320 68.386 68.868 -0.269 0.000 0.865 209 T HN 0.288 nan 8.240 nan 0.000 0.435 210 R N 0.289 120.833 120.500 0.073 0.000 2.096 210 R HA -0.153 4.187 4.340 0.000 0.000 0.240 210 R C 2.155 178.660 176.300 0.341 0.000 1.139 210 R CA 1.844 58.064 56.100 0.200 0.000 0.952 210 R CB -0.321 29.990 30.300 0.018 0.000 0.854 210 R HN 0.625 nan 8.270 nan 0.000 0.436 211 H N -1.029 118.129 119.070 0.146 0.000 2.529 211 H HA 0.015 4.571 4.556 0.000 0.000 0.277 211 H C 1.706 177.104 175.328 0.116 0.000 0.999 211 H CA 0.496 56.613 56.048 0.116 0.000 1.256 211 H CB 0.358 30.160 29.762 0.067 0.000 1.402 211 H HN 0.415 nan 8.280 nan 0.000 0.566 212 E N 0.440 120.794 120.200 0.256 0.000 2.106 212 E HA -0.154 4.196 4.350 0.000 0.000 0.192 212 E C 1.506 178.245 176.600 0.231 0.000 0.984 212 E CA 0.718 57.235 56.400 0.195 0.000 0.806 212 E CB 0.042 29.837 29.700 0.158 0.000 0.750 212 E HN 0.370 nan 8.360 nan 0.000 0.458 213 F N 1.160 121.239 119.950 0.215 0.000 2.128 213 F HA -0.075 4.452 4.527 0.000 0.000 0.295 213 F C 1.860 177.729 175.800 0.115 0.000 1.100 213 F CA 1.059 59.183 58.000 0.208 0.000 1.260 213 F CB -0.119 39.065 39.000 0.306 0.000 1.009 213 F HN -0.106 nan 8.300 nan 0.000 0.476 214 L N 0.261 121.544 121.223 0.099 0.000 2.131 214 L HA -0.198 4.143 4.340 0.000 0.000 0.210 214 L C 2.742 179.514 176.870 -0.163 0.000 1.092 214 L CA 1.382 56.182 54.840 -0.066 0.000 0.759 214 L CB -0.713 41.424 42.059 0.130 0.000 0.903 214 L HN 0.160 nan 8.230 nan 0.000 0.435 215 R N 0.575 121.027 120.500 -0.080 0.000 2.081 215 R HA -0.179 4.161 4.340 0.000 0.000 0.235 215 R C 2.177 178.393 176.300 -0.139 0.000 1.131 215 R CA 1.620 57.669 56.100 -0.085 0.000 0.960 215 R CB -0.176 30.116 30.300 -0.012 0.000 0.856 215 R HN 0.335 nan 8.270 nan 0.000 0.436 216 A N 0.678 123.402 122.820 -0.160 0.000 2.119 216 A HA 0.112 4.432 4.320 0.000 0.000 0.216 216 A C 0.901 178.208 177.584 -0.462 0.000 1.152 216 A CA 0.179 52.125 52.037 -0.151 0.000 0.708 216 A CB 0.044 19.047 19.000 0.005 0.000 0.805 216 A HN 0.132 nan 8.150 nan 0.000 0.460 217 V N -0.278 119.318 119.914 -0.530 0.000 2.811 217 V HA 0.359 4.479 4.120 0.000 0.000 0.302 217 V C 1.092 176.900 176.094 -0.476 0.000 1.063 217 V CA 0.514 62.494 62.300 -0.533 0.000 1.088 217 V CB 0.793 32.304 31.823 -0.519 0.000 0.982 217 V HN 0.734 nan 8.190 nan 0.000 0.485 218 R N 2.084 122.351 120.500 -0.388 0.000 3.353 218 R HA -0.129 4.211 4.340 0.000 0.000 0.317 218 R C -0.323 175.854 176.300 -0.205 0.000 1.110 218 R CA 0.276 56.233 56.100 -0.238 0.000 0.797 218 R CB -2.694 27.504 30.300 -0.170 0.000 1.513 218 R HN 0.883 nan 8.270 nan 0.000 0.453 219 H N 1.412 120.474 119.070 -0.013 0.000 3.224 219 H HA 0.076 4.632 4.556 0.000 0.000 0.265 219 H C 0.219 175.574 175.328 0.045 0.000 1.461 219 H CA -0.072 55.984 56.048 0.013 0.000 1.509 219 H CB -0.092 29.666 29.762 -0.005 0.000 1.686 219 H HN 0.205 nan 8.280 nan 0.000 0.514 220 H N 5.251 124.360 119.070 0.065 0.000 3.362 220 H HA -0.057 4.499 4.556 0.000 0.000 0.248 220 H C -0.139 175.216 175.328 0.043 0.000 1.276 220 H CA 0.085 56.156 56.048 0.038 0.000 1.520 220 H CB -0.585 29.185 29.762 0.015 0.000 1.624 220 H HN 0.701 nan 8.280 nan 0.000 0.502 221 N N 0.000 118.722 118.700 0.036 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.086 53.050 0.060 0.000 0.885 221 N CB 0.000 38.549 38.487 0.103 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667