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_J 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 0.000 177.304 177.300 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 31.701 31.700 0.001 0.000 0.726 2 S N -1.529 114.175 115.700 0.007 0.000 6.667 2 S HA 0.077 nan 4.470 nan 0.000 0.084 2 S C -1.221 173.389 174.600 0.016 0.000 1.309 2 S CA -0.033 58.175 58.200 0.013 0.000 1.259 2 S CB 0.447 63.653 63.200 0.011 0.000 1.772 2 S HN -0.424 7.888 8.310 0.004 0.000 0.565 3 L N 3.505 124.732 121.223 0.005 0.000 2.350 3 L HA 0.159 nan 4.340 nan 0.000 0.275 3 L C -0.361 176.501 176.870 -0.013 0.000 1.099 3 L CA -0.281 54.559 54.840 -0.000 0.000 0.808 3 L CB 0.878 42.918 42.059 -0.033 0.000 1.149 3 L HN -0.193 8.036 8.230 -0.003 0.000 0.442 4 S N 3.525 119.220 115.700 -0.008 0.000 2.600 4 S HA 0.062 nan 4.470 nan 0.000 0.265 4 S C 0.754 175.328 174.600 -0.043 0.000 1.325 4 S CA -0.435 57.760 58.200 -0.008 0.000 1.002 4 S CB 1.070 64.287 63.200 0.027 0.000 0.921 4 S HN 0.127 8.442 8.310 0.008 0.000 0.554 5 K N 2.572 122.953 120.400 -0.031 0.000 2.074 5 K HA -0.415 nan 4.320 nan 0.000 0.209 5 K C 2.290 178.844 176.600 -0.076 0.000 1.048 5 K CA 3.836 60.097 56.287 -0.045 0.000 0.926 5 K CB -0.387 32.099 32.500 -0.024 0.000 0.713 5 K HN 0.587 8.829 8.250 -0.014 0.000 0.444 6 E N -1.294 118.867 120.200 -0.064 0.000 2.038 6 E HA -0.299 nan 4.350 nan 0.000 0.195 6 E C 1.977 178.367 176.600 -0.351 0.000 1.000 6 E CA 3.140 59.481 56.400 -0.100 0.000 0.803 6 E CB -0.858 28.873 29.700 0.052 0.000 0.750 6 E HN 0.168 8.506 8.360 -0.025 0.008 0.448 7 A N -0.837 121.708 122.820 -0.458 0.000 1.873 7 A HA -0.362 nan 4.320 nan 0.000 0.218 7 A C 2.025 179.349 177.584 -0.433 0.000 1.193 7 A CA 3.050 54.669 52.037 -0.696 0.000 0.629 7 A CB -0.967 17.867 19.000 -0.277 0.000 0.826 7 A HN -0.509 7.497 8.150 -0.241 0.000 0.447 8 A N -1.500 121.167 122.820 -0.255 0.000 1.873 8 A HA -0.374 nan 4.320 nan 0.000 0.218 8 A C 2.052 179.536 177.584 -0.166 0.000 1.193 8 A CA 3.101 55.029 52.037 -0.181 0.000 0.629 8 A CB -0.873 18.061 19.000 -0.110 0.000 0.826 8 A HN -0.157 7.873 8.150 -0.200 0.000 0.447 9 L N -1.978 119.155 121.223 -0.149 0.000 1.990 9 L HA -0.523 nan 4.340 nan 0.000 0.213 9 L C 2.345 179.151 176.870 -0.108 0.000 1.072 9 L CA 3.376 58.150 54.840 -0.111 0.000 0.755 9 L CB -0.455 41.555 42.059 -0.082 0.000 0.889 9 L HN 0.070 8.211 8.230 -0.147 0.000 0.432 10 V N -1.104 118.731 119.914 -0.131 0.000 2.287 10 V HA -0.550 nan 4.120 nan 0.000 0.248 10 V C 1.947 178.057 176.094 0.027 0.000 1.053 10 V CA 4.677 66.967 62.300 -0.015 0.000 1.027 10 V CB -1.046 30.779 31.823 0.004 0.000 0.646 10 V HN 0.319 8.379 8.190 -0.216 0.000 0.447 11 H N -0.334 118.588 119.070 -0.247 0.000 2.319 11 H HA -0.458 nan 4.556 nan 0.000 0.299 11 H C 1.971 177.191 175.328 -0.179 0.000 1.092 11 H CA 3.857 59.676 56.048 -0.382 0.000 1.302 11 H CB -0.142 29.047 29.762 -0.955 0.000 1.373 11 H HN 0.189 8.341 8.280 -0.213 0.000 0.497 12 E N -0.931 119.062 120.200 -0.345 0.000 2.051 12 E HA -0.473 nan 4.350 nan 0.000 0.192 12 E C 2.263 178.740 176.600 -0.206 0.000 0.991 12 E CA 2.991 59.203 56.400 -0.314 0.000 0.799 12 E CB -0.132 29.463 29.700 -0.176 0.000 0.748 12 E HN -0.009 8.223 8.360 -0.213 0.000 0.449 13 A N 0.041 122.788 122.820 -0.122 0.000 1.892 13 A HA -0.295 nan 4.320 nan 0.000 0.218 13 A C 2.220 179.766 177.584 -0.062 0.000 1.188 13 A CA 3.240 55.235 52.037 -0.070 0.000 0.631 13 A CB -0.804 18.176 19.000 -0.033 0.000 0.822 13 A HN 0.100 8.183 8.150 -0.111 0.000 0.447 14 L N -2.425 118.773 121.223 -0.042 0.000 1.994 14 L HA -0.460 nan 4.340 nan 0.000 0.208 14 L C 2.414 179.255 176.870 -0.049 0.000 1.071 14 L CA 3.245 58.081 54.840 -0.007 0.000 0.745 14 L CB -0.476 41.650 42.059 0.111 0.000 0.892 14 L HN 0.010 8.224 8.230 -0.027 0.000 0.431 15 V N -1.084 118.744 119.914 -0.142 0.000 2.332 15 V HA -0.471 nan 4.120 nan 0.000 0.248 15 V C 2.470 178.506 176.094 -0.096 0.000 1.055 15 V CA 3.744 65.955 62.300 -0.147 0.000 1.038 15 V CB -1.183 30.466 31.823 -0.290 0.000 0.651 15 V HN -0.117 7.931 8.190 -0.237 0.000 0.450 16 A N 0.220 122.979 122.820 -0.101 0.000 1.883 16 A HA -0.265 nan 4.320 nan 0.000 0.217 16 A C 1.596 179.152 177.584 -0.046 0.000 1.186 16 A CA 2.910 54.906 52.037 -0.069 0.000 0.624 16 A CB -0.307 18.653 19.000 -0.067 0.000 0.822 16 A HN 0.397 8.469 8.150 -0.130 0.000 0.444 17 R N -3.227 117.249 120.500 -0.040 0.000 2.276 17 R HA 0.034 nan 4.340 nan 0.000 0.203 17 R C 0.008 176.297 176.300 -0.020 0.000 1.017 17 R CA -0.629 55.455 56.100 -0.027 0.000 1.010 17 R CB -0.064 30.221 30.300 -0.024 0.000 0.900 17 R HN -0.113 8.129 8.270 -0.047 0.000 0.469 18 G N -2.850 105.937 108.800 -0.021 0.000 2.160 18 G HA2 -0.317 nan 3.960 nan 0.000 0.244 18 G HA3 -0.317 nan 3.960 nan 0.000 0.244 18 G C -0.036 174.866 174.900 0.003 0.000 1.022 18 G CA 0.499 45.593 45.100 -0.010 0.000 0.741 18 G HN -0.590 7.486 8.290 -0.032 0.195 0.508 19 L N -2.062 119.164 121.223 0.005 0.000 2.769 19 L HA 0.187 nan 4.340 nan 0.000 0.240 19 L C -0.857 176.043 176.870 0.051 0.000 1.163 19 L CA -0.911 53.939 54.840 0.016 0.000 0.962 19 L CB 0.208 42.263 42.059 -0.006 0.000 1.258 19 L HN -0.137 8.068 8.230 -0.003 0.024 0.513 20 E N -2.302 117.943 120.200 0.075 0.000 2.373 20 E HA -0.039 nan 4.350 nan 0.000 0.263 20 E C 0.001 176.675 176.600 0.123 0.000 1.073 20 E CA -0.209 56.281 56.400 0.151 0.000 0.894 20 E CB 1.076 30.883 29.700 0.179 0.000 1.008 20 E HN -0.577 7.747 8.360 0.047 0.065 0.420 21 T N 5.067 119.711 114.554 0.149 0.000 2.916 21 T HA 0.166 nan 4.350 nan 0.000 0.303 21 T C -1.846 172.892 174.700 0.065 0.000 1.025 21 T CA -0.663 61.487 62.100 0.084 0.000 1.142 21 T CB -0.334 68.570 68.868 0.062 0.000 0.947 21 T HN 0.257 8.627 8.240 0.217 0.000 0.544 22 P HA -0.088 nan 4.420 nan 0.000 0.254 22 P C -1.455 175.849 177.300 0.008 0.000 1.186 22 P CA 0.501 63.609 63.100 0.013 0.000 0.868 22 P CB -0.250 31.442 31.700 -0.013 0.000 0.856 23 L N 2.896 124.137 121.223 0.031 0.000 2.381 23 L HA 0.313 nan 4.340 nan 0.000 0.268 23 L C -0.316 176.567 176.870 0.021 0.000 0.997 23 L CA -0.638 54.217 54.840 0.025 0.000 0.818 23 L CB 2.506 44.598 42.059 0.055 0.000 1.310 23 L HN -0.029 8.231 8.230 0.050 0.000 0.416 24 R N 3.390 123.892 120.500 0.004 0.000 2.474 24 R HA 0.429 nan 4.340 nan 0.000 0.295 24 R C -1.890 174.410 176.300 -0.001 0.000 0.980 24 R CA -2.601 53.496 56.100 -0.004 0.000 0.934 24 R CB 0.307 30.594 30.300 -0.020 0.000 1.101 24 R HN 0.226 8.493 8.270 -0.005 0.000 0.469 25 P HA 0.068 nan 4.420 nan 0.000 0.267 25 P C -1.791 175.500 177.300 -0.015 0.000 1.200 25 P CA -1.240 61.860 63.100 0.000 0.000 0.772 25 P CB -0.109 31.591 31.700 -0.001 0.000 0.855 26 P HA -0.121 nan 4.420 nan 0.000 0.243 26 P C -0.038 177.239 177.300 -0.038 0.000 1.134 26 P CA 0.332 63.429 63.100 -0.005 0.000 1.109 26 P CB -0.550 31.161 31.700 0.018 0.000 1.140 27 V N 4.397 124.257 119.914 -0.090 0.000 2.311 27 V HA -0.356 nan 4.120 nan 0.000 0.259 27 V C 0.536 176.373 176.094 -0.428 0.000 1.086 27 V CA 2.011 64.161 62.300 -0.250 0.000 1.078 27 V CB -0.415 31.266 31.823 -0.236 0.000 0.668 27 V HN 0.691 8.844 8.190 -0.061 0.000 0.452 28 H N -5.044 114.038 119.070 0.020 0.000 3.046 28 H HA 0.194 nan 4.556 nan 0.000 0.361 28 H C -1.319 174.022 175.328 0.021 0.000 1.235 28 H CA -1.460 54.600 56.048 0.019 0.000 1.146 28 H CB 2.511 32.285 29.762 0.020 0.000 1.859 28 H HN -0.588 7.677 8.280 0.009 0.020 0.548 29 E N 2.742 123.041 120.200 0.166 0.000 1.800 29 E HA -0.116 nan 4.350 nan 0.000 0.262 29 E C -0.846 175.801 176.600 0.078 0.000 1.219 29 E CA 0.361 56.816 56.400 0.091 0.000 1.051 29 E CB -0.927 28.811 29.700 0.063 0.000 1.074 29 E HN 0.310 8.782 8.360 0.186 0.000 0.433 30 M N 3.773 123.422 119.600 0.081 0.000 2.363 30 M HA 0.088 nan 4.480 nan 0.000 0.343 30 M C -0.456 175.876 176.300 0.053 0.000 1.165 30 M CA -0.683 54.658 55.300 0.068 0.000 1.046 30 M CB 1.728 34.376 32.600 0.081 0.000 1.648 30 M HN -0.261 8.061 8.290 0.084 0.018 0.452 31 D N 2.890 123.316 120.400 0.043 0.000 2.339 31 D HA 0.095 nan 4.640 nan 0.000 0.245 31 D C 0.405 176.731 176.300 0.043 0.000 1.115 31 D CA 0.327 54.349 54.000 0.037 0.000 0.917 31 D CB 0.996 41.812 40.800 0.027 0.000 1.192 31 D HN -0.059 8.335 8.370 0.040 0.000 0.428 32 N N 1.520 120.245 118.700 0.043 0.000 2.289 32 N HA -0.352 nan 4.740 nan 0.000 0.184 32 N C 1.847 177.385 175.510 0.046 0.000 1.016 32 N CA 3.258 56.338 53.050 0.050 0.000 0.872 32 N CB -0.178 38.338 38.487 0.048 0.000 0.973 32 N HN 0.554 8.957 8.380 0.038 0.000 0.433 33 E N -1.853 118.367 120.200 0.034 0.000 2.051 33 E HA -0.281 nan 4.350 nan 0.000 0.192 33 E C 2.221 178.839 176.600 0.029 0.000 0.991 33 E CA 4.149 60.564 56.400 0.025 0.000 0.799 33 E CB -0.389 29.320 29.700 0.015 0.000 0.748 33 E HN 0.569 8.926 8.360 0.031 0.021 0.449 34 T N -3.300 111.273 114.554 0.033 0.000 2.904 34 T HA -0.123 nan 4.350 nan 0.000 0.267 34 T C 2.176 176.907 174.700 0.050 0.000 1.059 34 T CA 3.215 65.335 62.100 0.034 0.000 1.137 34 T CB -0.785 68.102 68.868 0.032 0.000 0.879 34 T HN -0.727 7.441 8.240 0.033 0.092 0.467 35 R N 1.709 122.247 120.500 0.063 0.000 2.081 35 R HA -0.370 nan 4.340 nan 0.000 0.235 35 R C 2.211 178.565 176.300 0.091 0.000 1.131 35 R CA 3.862 60.013 56.100 0.084 0.000 0.960 35 R CB -0.185 30.169 30.300 0.090 0.000 0.856 35 R HN 0.058 8.363 8.270 0.058 0.000 0.436 36 K N -0.513 119.933 120.400 0.077 0.000 2.026 36 K HA -0.350 nan 4.320 nan 0.000 0.208 36 K C 2.457 179.095 176.600 0.064 0.000 1.048 36 K CA 3.449 59.780 56.287 0.074 0.000 0.929 36 K CB -0.233 32.301 32.500 0.058 0.000 0.713 36 K HN 0.273 8.457 8.250 0.068 0.106 0.439 37 S N 0.146 115.874 115.700 0.048 0.000 2.382 37 S HA -0.311 nan 4.470 nan 0.000 0.228 37 S C 2.328 176.940 174.600 0.020 0.000 1.027 37 S CA 3.218 61.441 58.200 0.039 0.000 0.991 37 S CB -0.297 62.916 63.200 0.021 0.000 0.823 37 S HN -0.235 8.100 8.310 0.042 0.000 0.469 38 L N 2.062 123.300 121.223 0.025 0.000 2.027 38 L HA -0.309 nan 4.340 nan 0.000 0.206 38 L C 2.127 179.013 176.870 0.026 0.000 1.074 38 L CA 2.965 57.801 54.840 -0.005 0.000 0.745 38 L CB -0.321 41.772 42.059 0.057 0.000 0.898 38 L HN -0.198 8.055 8.230 0.043 0.003 0.433 39 I N -0.849 119.795 120.570 0.122 0.000 2.179 39 I HA -0.619 nan 4.170 nan 0.000 0.242 39 I C 1.700 177.871 176.117 0.090 0.000 1.088 39 I CA 4.189 65.595 61.300 0.177 0.000 1.357 39 I CB -0.463 37.637 38.000 0.167 0.000 1.051 39 I HN 0.260 8.539 8.210 0.113 0.000 0.409 40 A N -1.301 121.542 122.820 0.039 0.000 1.933 40 A HA -0.288 nan 4.320 nan 0.000 0.218 40 A C 2.049 179.616 177.584 -0.028 0.000 1.175 40 A CA 3.417 55.457 52.037 0.004 0.000 0.628 40 A CB -1.088 17.955 19.000 0.072 0.000 0.814 40 A HN 0.578 8.760 8.150 0.052 0.000 0.444 41 G N -1.714 107.049 108.800 -0.062 0.000 2.421 41 G HA2 -0.367 nan 3.960 nan 0.000 0.216 41 G HA3 -0.367 nan 3.960 nan 0.000 0.216 41 G C 1.414 176.232 174.900 -0.136 0.000 1.171 41 G CA 2.224 47.244 45.100 -0.133 0.000 0.775 41 G HN -0.042 8.125 8.290 -0.051 0.093 0.543 42 H N 2.616 121.693 119.070 0.013 0.000 2.353 42 H HA -0.132 nan 4.556 nan 0.000 0.300 42 H C 2.609 177.938 175.328 0.001 0.000 1.090 42 H CA 3.312 59.367 56.048 0.013 0.000 1.327 42 H CB -0.154 29.626 29.762 0.030 0.000 1.383 42 H HN -0.330 7.833 8.280 -0.195 0.000 0.508 43 M N -1.071 118.587 119.600 0.097 0.000 2.117 43 M HA -0.302 nan 4.480 nan 0.000 0.262 43 M C 2.403 178.698 176.300 -0.007 0.000 1.065 43 M CA 2.106 57.421 55.300 0.025 0.000 1.114 43 M CB -1.581 30.995 32.600 -0.040 0.000 1.361 43 M HN 0.305 8.652 8.290 0.096 0.000 0.408 44 T N 2.811 117.345 114.554 -0.033 0.000 2.665 44 T HA -0.400 nan 4.350 nan 0.000 0.268 44 T C 2.231 176.922 174.700 -0.015 0.000 1.035 44 T CA 5.266 67.338 62.100 -0.047 0.000 1.151 44 T CB -0.806 68.028 68.868 -0.057 0.000 0.862 44 T HN 0.425 8.640 8.240 -0.041 0.000 0.438 45 E N 1.142 121.347 120.200 0.008 0.000 2.038 45 E HA -0.336 nan 4.350 nan 0.000 0.195 45 E C 2.315 178.932 176.600 0.028 0.000 1.000 45 E CA 3.007 59.423 56.400 0.026 0.000 0.803 45 E CB -0.593 29.143 29.700 0.060 0.000 0.750 45 E HN -0.452 7.913 8.360 0.008 0.000 0.448 46 I N 0.244 120.837 120.570 0.039 0.000 2.163 46 I HA -0.569 nan 4.170 nan 0.000 0.243 46 I C 2.282 178.409 176.117 0.017 0.000 1.085 46 I CA 3.883 65.203 61.300 0.032 0.000 1.347 46 I CB -0.166 37.859 38.000 0.042 0.000 1.044 46 I HN 0.156 8.399 8.210 0.055 0.000 0.408 47 M N -1.833 117.771 119.600 0.005 0.000 2.159 47 M HA -0.532 nan 4.480 nan 0.000 0.263 47 M C 2.361 178.659 176.300 -0.004 0.000 1.063 47 M CA 4.226 59.523 55.300 -0.005 0.000 1.110 47 M CB -0.337 32.249 32.600 -0.023 0.000 1.374 47 M HN 0.166 8.458 8.290 0.003 0.000 0.411 48 Q N -0.805 118.993 119.800 -0.003 0.000 2.167 48 Q HA -0.236 nan 4.340 nan 0.000 0.202 48 Q C 3.304 179.306 176.000 0.004 0.000 0.970 48 Q CA 2.895 58.697 55.803 -0.002 0.000 0.855 48 Q CB -0.056 28.681 28.738 -0.002 0.000 0.911 48 Q HN -0.083 8.109 8.270 -0.004 0.075 0.438 49 L N -0.324 120.904 121.223 0.009 0.000 2.201 49 L HA -0.271 nan 4.340 nan 0.000 0.212 49 L C 1.346 178.222 176.870 0.009 0.000 1.105 49 L CA 2.754 57.600 54.840 0.011 0.000 0.775 49 L CB -0.021 42.046 42.059 0.015 0.000 0.913 49 L HN 0.016 8.157 8.230 0.011 0.096 0.440 50 L N -4.744 116.484 121.223 0.009 0.000 2.591 50 L HA -0.024 nan 4.340 nan 0.000 0.228 50 L C -0.164 176.710 176.870 0.005 0.000 1.133 50 L CA 0.058 54.903 54.840 0.009 0.000 0.880 50 L CB -0.035 42.031 42.059 0.010 0.000 1.033 50 L HN -0.554 7.540 8.230 0.008 0.141 0.450 51 N N -3.959 114.743 118.700 0.003 0.000 2.829 51 N HA -0.324 nan 4.740 nan 0.000 0.250 51 N C -0.474 175.036 175.510 -0.001 0.000 1.090 51 N CA 1.137 54.188 53.050 0.002 0.000 0.781 51 N CB -1.620 36.868 38.487 0.003 0.000 1.124 51 N HN -0.284 7.889 8.380 0.004 0.210 0.559 52 L N -0.413 120.808 121.223 -0.003 0.000 2.380 52 L HA 0.008 nan 4.340 nan 0.000 0.273 52 L C 0.265 177.129 176.870 -0.009 0.000 1.138 52 L CA 0.072 54.908 54.840 -0.007 0.000 0.832 52 L CB 0.401 42.454 42.059 -0.010 0.000 1.124 52 L HN -0.608 7.592 8.230 -0.003 0.029 0.454 53 D N 3.813 124.208 120.400 -0.009 0.000 2.470 53 D HA -0.005 nan 4.640 nan 0.000 0.226 53 D C 0.778 177.069 176.300 -0.014 0.000 1.196 53 D CA -0.786 53.208 54.000 -0.009 0.000 0.979 53 D CB -0.735 40.062 40.800 -0.006 0.000 1.059 53 D HN 0.264 8.630 8.370 -0.007 0.000 0.515 54 L N 4.161 125.373 121.223 -0.018 0.000 2.549 54 L HA -0.224 nan 4.340 nan 0.000 0.230 54 L C 0.480 177.339 176.870 -0.019 0.000 1.162 54 L CA 1.577 56.401 54.840 -0.027 0.000 0.834 54 L CB -0.679 41.359 42.059 -0.036 0.000 0.947 54 L HN -0.146 8.049 8.230 -0.017 0.025 0.452 55 A N -2.366 120.447 122.820 -0.011 0.000 2.169 55 A HA -0.035 nan 4.320 nan 0.000 0.212 55 A C 0.101 177.682 177.584 -0.004 0.000 1.153 55 A CA -0.125 51.908 52.037 -0.006 0.000 0.756 55 A CB 0.477 19.475 19.000 -0.003 0.000 0.813 55 A HN -0.573 7.720 8.150 -0.010 -0.149 0.471 56 D N 0.071 120.466 120.400 -0.007 0.000 2.417 56 D HA -0.139 nan 4.640 nan 0.000 0.250 56 D C 1.035 177.332 176.300 -0.005 0.000 1.166 56 D CA 0.645 54.642 54.000 -0.006 0.000 0.881 56 D CB 1.507 42.302 40.800 -0.008 0.000 1.164 56 D HN -0.599 7.609 8.370 -0.010 0.156 0.467 57 D N 6.180 126.579 120.400 -0.002 0.000 2.170 57 D HA -0.423 nan 4.640 nan 0.000 0.193 57 D C 1.236 177.536 176.300 0.000 0.000 1.004 57 D CA 3.330 57.331 54.000 0.001 0.000 0.860 57 D CB -0.390 40.410 40.800 0.002 0.000 0.931 57 D HN 0.491 8.860 8.370 -0.001 0.000 0.448 58 S N -0.098 115.599 115.700 -0.004 0.000 2.329 58 S HA -0.141 nan 4.470 nan 0.000 0.215 58 S C 2.150 176.742 174.600 -0.014 0.000 1.031 58 S CA 2.433 60.629 58.200 -0.007 0.000 0.985 58 S CB 0.315 63.510 63.200 -0.008 0.000 0.917 58 S HN -0.759 7.693 8.310 -0.005 -0.145 0.441 59 L N 1.652 122.864 121.223 -0.019 0.000 2.129 59 L HA -0.388 nan 4.340 nan 0.000 0.212 59 L C 2.558 179.398 176.870 -0.050 0.000 1.087 59 L CA 2.545 57.366 54.840 -0.032 0.000 0.757 59 L CB -0.280 41.762 42.059 -0.028 0.000 0.896 59 L HN -0.618 7.842 8.230 -0.015 -0.239 0.434 60 M N -0.499 119.080 119.600 -0.035 0.000 2.116 60 M HA -0.471 nan 4.480 nan 0.000 0.255 60 M C 1.169 177.423 176.300 -0.078 0.000 1.075 60 M CA 3.492 58.768 55.300 -0.039 0.000 1.087 60 M CB 0.036 32.636 32.600 0.001 0.000 1.340 60 M HN 0.085 8.340 8.290 -0.021 0.023 0.402 61 E N -5.083 115.097 120.200 -0.035 0.000 2.474 61 E HA 0.125 nan 4.350 nan 0.000 0.195 61 E C 1.103 177.644 176.600 -0.097 0.000 1.039 61 E CA 0.271 56.670 56.400 -0.002 0.000 0.881 61 E CB 0.257 30.040 29.700 0.139 0.000 0.970 61 E HN -0.569 7.766 8.360 -0.015 0.017 0.486 62 T N 3.346 117.827 114.554 -0.121 0.000 2.720 62 T HA -0.091 nan 4.350 nan 0.000 0.268 62 T C -0.721 173.884 174.700 -0.158 0.000 1.037 62 T CA 6.784 68.819 62.100 -0.109 0.000 1.144 62 T CB -2.250 66.568 68.868 -0.084 0.000 0.864 62 T HN -0.116 7.895 8.240 -0.108 0.163 0.444 63 P HA -0.182 nan 4.420 nan 0.000 0.215 63 P C 1.655 178.850 177.300 -0.176 0.000 1.153 63 P CA 3.399 66.356 63.100 -0.238 0.000 0.853 63 P CB -0.172 31.345 31.700 -0.305 0.000 0.788 64 H N -2.388 116.652 119.070 -0.050 0.000 2.293 64 H HA -0.261 nan 4.556 nan 0.000 0.300 64 H C 2.701 177.994 175.328 -0.058 0.000 1.082 64 H CA 3.692 59.713 56.048 -0.045 0.000 1.308 64 H CB -0.260 29.483 29.762 -0.032 0.000 1.375 64 H HN -0.725 7.176 8.280 -0.608 0.014 0.495 65 R N -0.623 119.905 120.500 0.047 0.000 2.096 65 R HA -0.412 nan 4.340 nan 0.000 0.240 65 R C 2.583 178.841 176.300 -0.070 0.000 1.139 65 R CA 3.708 59.803 56.100 -0.008 0.000 0.952 65 R CB -0.217 30.071 30.300 -0.021 0.000 0.854 65 R HN -0.037 8.257 8.270 0.041 0.000 0.436 66 I N -0.969 119.519 120.570 -0.137 0.000 2.226 66 I HA -0.476 nan 4.170 nan 0.000 0.245 66 I C 1.489 177.385 176.117 -0.368 0.000 1.100 66 I CA 3.664 64.786 61.300 -0.296 0.000 1.374 66 I CB -0.381 37.403 38.000 -0.360 0.000 1.057 66 I HN 0.300 8.437 8.210 -0.122 0.000 0.413 67 A N -0.476 122.226 122.820 -0.197 0.000 1.883 67 A HA -0.395 nan 4.320 nan 0.000 0.217 67 A C 1.486 179.070 177.584 -0.000 0.000 1.186 67 A CA 3.523 55.509 52.037 -0.084 0.000 0.624 67 A CB -1.061 17.941 19.000 0.005 0.000 0.822 67 A HN 0.045 8.112 8.150 -0.138 0.000 0.444 68 K N -1.061 119.340 120.400 0.001 0.000 2.026 68 K HA -0.355 nan 4.320 nan 0.000 0.208 68 K C 1.972 178.586 176.600 0.025 0.000 1.048 68 K CA 3.038 59.338 56.287 0.021 0.000 0.929 68 K CB -0.036 32.471 32.500 0.012 0.000 0.713 68 K HN -0.290 7.956 8.250 -0.006 0.000 0.439 69 M N -0.048 119.549 119.600 -0.004 0.000 2.065 69 M HA -0.470 nan 4.480 nan 0.000 0.259 69 M C 2.347 178.694 176.300 0.078 0.000 1.069 69 M CA 3.800 59.102 55.300 0.003 0.000 1.110 69 M CB 0.030 32.616 32.600 -0.024 0.000 1.328 69 M HN -0.092 8.175 8.290 -0.038 0.000 0.405 70 Y N -2.680 117.584 120.300 -0.061 0.000 2.070 70 Y HA -0.409 nan 4.550 nan 0.000 0.280 70 Y C 2.874 178.844 175.900 0.116 0.000 1.148 70 Y CA 1.678 59.788 58.100 0.018 0.000 1.125 70 Y CB -1.156 37.463 38.460 0.265 0.000 0.975 70 Y HN -0.171 8.199 8.280 0.151 0.000 0.492 71 V N -0.843 119.240 119.914 0.282 0.000 2.244 71 V HA -0.399 nan 4.120 nan 0.000 0.244 71 V C 1.704 177.859 176.094 0.102 0.000 1.042 71 V CA 3.424 65.832 62.300 0.180 0.000 1.006 71 V CB -0.673 31.234 31.823 0.140 0.000 0.641 71 V HN -0.254 8.097 8.190 0.269 0.000 0.446 72 D N -3.766 116.674 120.400 0.066 0.000 2.183 72 D HA 0.009 nan 4.640 nan 0.000 0.205 72 D C 1.137 177.438 176.300 0.001 0.000 0.962 72 D CA 2.333 56.351 54.000 0.030 0.000 0.849 72 D CB 0.471 41.283 40.800 0.020 0.000 0.978 72 D HN 0.164 8.473 8.370 0.071 0.104 0.488 73 E N -1.008 119.180 120.200 -0.020 0.000 2.611 73 E HA 0.066 nan 4.350 nan 0.000 0.284 73 E C 2.538 179.057 176.600 -0.134 0.000 0.800 73 E CA 1.082 57.441 56.400 -0.067 0.000 1.264 73 E CB 0.840 30.497 29.700 -0.071 0.000 1.735 73 E HN -0.576 7.688 8.360 -0.002 0.095 0.526 74 I N -2.883 117.540 120.570 -0.246 0.000 2.502 74 I HA -0.348 nan 4.170 nan 0.000 0.258 74 I C 0.275 176.087 176.117 -0.508 0.000 1.172 74 I CA 2.918 63.950 61.300 -0.445 0.000 1.430 74 I CB 0.118 37.719 38.000 -0.665 0.000 1.086 74 I HN -0.418 7.662 8.210 -0.216 0.000 0.440 75 F N -3.861 116.005 119.950 -0.140 0.000 2.683 75 F HA 0.377 nan 4.527 nan 0.000 0.306 75 F C 0.830 176.527 175.800 -0.171 0.000 1.102 75 F CA -2.796 55.088 58.000 -0.194 0.000 1.244 75 F CB -0.129 38.746 39.000 -0.208 0.000 1.029 75 F HN -0.700 7.457 8.300 -0.182 0.034 0.545 76 S N 2.744 118.435 115.700 -0.013 0.000 2.469 76 S HA -0.286 nan 4.470 nan 0.000 0.238 76 S C 2.557 177.064 174.600 -0.154 0.000 0.998 76 S CA 3.339 61.516 58.200 -0.039 0.000 0.957 76 S CB -0.523 62.662 63.200 -0.024 0.000 0.764 76 S HN 0.244 8.419 8.310 -0.053 0.103 0.514 77 G N 1.897 110.487 108.800 -0.350 0.000 2.559 77 G HA2 -0.179 nan 3.960 nan 0.000 0.216 77 G HA3 -0.179 nan 3.960 nan 0.000 0.216 77 G C 0.027 174.401 174.900 -0.878 0.000 1.126 77 G CA 1.460 45.984 45.100 -0.961 0.000 0.778 77 G HN 0.184 8.275 8.290 -0.259 0.043 0.543 78 L N -2.331 118.665 121.223 -0.379 0.000 2.376 78 L HA -0.185 nan 4.340 nan 0.000 0.219 78 L C -0.214 176.578 176.870 -0.131 0.000 1.133 78 L CA 0.885 55.586 54.840 -0.233 0.000 0.816 78 L CB 0.019 42.008 42.059 -0.117 0.000 0.933 78 L HN -0.527 7.508 8.230 -0.239 0.052 0.449 79 D N -1.391 118.960 120.400 -0.082 0.000 2.392 79 D HA 0.152 nan 4.640 nan 0.000 0.228 79 D C -0.146 176.245 176.300 0.151 0.000 1.074 79 D CA -1.807 52.226 54.000 0.056 0.000 0.838 79 D CB 0.640 41.479 40.800 0.065 0.000 1.067 79 D HN -0.671 7.478 8.370 -0.117 0.151 0.511 80 Y N 5.320 125.717 120.300 0.162 0.000 2.716 80 Y HA -0.336 nan 4.550 nan 0.000 0.302 80 Y C 0.913 176.867 175.900 0.091 0.000 1.160 80 Y CA 2.110 60.315 58.100 0.175 0.000 1.362 80 Y CB -0.635 37.820 38.460 -0.009 0.000 0.988 80 Y HN 0.570 9.087 8.280 0.394 0.000 0.546 81 A N -0.114 122.824 122.820 0.197 0.000 2.119 81 A HA -0.160 nan 4.320 nan 0.000 0.217 81 A C 0.859 178.508 177.584 0.108 0.000 1.153 81 A CA 2.152 54.262 52.037 0.121 0.000 0.692 81 A CB -0.749 18.303 19.000 0.087 0.000 0.799 81 A HN -0.146 8.333 8.150 0.186 -0.217 0.458 82 N N -2.406 116.382 118.700 0.147 0.000 2.322 82 N HA 0.035 nan 4.740 nan 0.000 0.194 82 N C -0.852 174.662 175.510 0.005 0.000 1.126 82 N CA -0.341 52.783 53.050 0.124 0.000 0.845 82 N CB 0.873 39.473 38.487 0.190 0.000 0.976 82 N HN -0.222 8.123 8.380 0.203 0.157 0.475 83 F N 2.172 121.916 119.950 -0.342 0.000 2.563 83 F HA 0.023 nan 4.527 nan 0.000 0.363 83 F C -1.239 174.324 175.800 -0.396 0.000 1.123 83 F CA -2.025 55.491 58.000 -0.807 0.000 1.307 83 F CB 0.974 39.608 39.000 -0.610 0.000 1.115 83 F HN -0.745 7.428 8.300 0.098 0.186 0.592 84 P HA 0.080 nan 4.420 nan 0.000 0.272 84 P C -2.259 174.916 177.300 -0.209 0.000 1.230 84 P CA -0.588 62.255 63.100 -0.429 0.000 0.788 84 P CB 1.070 32.478 31.700 -0.488 0.000 0.949 85 K N -0.149 120.191 120.400 -0.100 0.000 2.349 85 K HA 0.021 nan 4.320 nan 0.000 0.288 85 K C -0.627 175.955 176.600 -0.031 0.000 1.058 85 K CA -0.256 56.018 56.287 -0.022 0.000 0.953 85 K CB 0.393 32.883 32.500 -0.017 0.000 0.997 85 K HN 0.166 8.351 8.250 -0.108 0.000 0.477 86 I N 2.792 123.372 120.570 0.016 0.000 2.385 86 I HA 0.075 nan 4.170 nan 0.000 0.294 86 I C -0.713 175.411 176.117 0.013 0.000 0.988 86 I CA -0.328 60.979 61.300 0.012 0.000 1.265 86 I CB 1.307 39.344 38.000 0.062 0.000 1.388 86 I HN 0.221 8.466 8.210 0.058 0.000 0.480 87 T N 5.782 120.338 114.554 0.004 0.000 2.881 87 T HA 0.336 nan 4.350 nan 0.000 0.290 87 T C -1.882 172.826 174.700 0.013 0.000 1.000 87 T CA -1.342 60.763 62.100 0.009 0.000 0.978 87 T CB 1.301 70.173 68.868 0.006 0.000 0.997 87 T HN 0.270 8.507 8.240 -0.005 0.000 0.443 88 L N 3.380 124.614 121.223 0.018 0.000 2.381 88 L HA 0.927 nan 4.340 nan 0.000 0.268 88 L C -0.851 176.037 176.870 0.030 0.000 0.997 88 L CA -1.525 53.330 54.840 0.025 0.000 0.818 88 L CB 3.105 45.178 42.059 0.023 0.000 1.310 88 L HN 0.217 8.458 8.230 0.018 0.000 0.416 89 I N -1.777 118.817 120.570 0.040 0.000 2.493 89 I HA 0.449 nan 4.170 nan 0.000 0.298 89 I C -1.038 175.104 176.117 0.042 0.000 0.998 89 I CA -1.854 59.468 61.300 0.036 0.000 1.137 89 I CB 3.147 41.169 38.000 0.036 0.000 1.310 89 I HN 0.873 9.113 8.210 0.050 0.000 0.445 90 E N 4.719 124.939 120.200 0.033 0.000 2.415 90 E HA -0.249 nan 4.350 nan 0.000 0.263 90 E C -0.247 176.375 176.600 0.037 0.000 0.995 90 E CA 0.376 56.796 56.400 0.033 0.000 0.915 90 E CB 0.621 30.335 29.700 0.025 0.000 0.951 90 E HN 0.445 8.822 8.360 0.028 0.000 0.449 91 N N 8.219 126.944 118.700 0.042 0.000 3.027 91 N HA -0.081 nan 4.740 nan 0.000 0.309 91 N C 0.497 176.023 175.510 0.028 0.000 1.222 91 N CA -0.677 52.397 53.050 0.041 0.000 1.187 91 N CB -1.102 37.414 38.487 0.050 0.000 1.458 91 N HN 0.184 8.590 8.380 0.044 0.000 0.535 92 K N 3.496 123.910 120.400 0.024 0.000 2.228 92 K HA -0.172 nan 4.320 nan 0.000 0.202 92 K C 0.723 177.332 176.600 0.015 0.000 1.051 92 K CA 2.712 59.009 56.287 0.018 0.000 0.960 92 K CB -0.012 32.497 32.500 0.016 0.000 0.743 92 K HN 0.258 8.465 8.250 0.026 0.059 0.458 93 M N -3.729 115.880 119.600 0.016 0.000 2.629 93 M HA -0.128 nan 4.480 nan 0.000 0.257 93 M C -0.633 175.671 176.300 0.008 0.000 1.071 93 M CA 0.123 55.429 55.300 0.011 0.000 1.077 93 M CB -0.465 32.142 32.600 0.011 0.000 1.423 93 M HN -0.540 7.736 8.290 0.020 0.025 0.508 94 K N -4.274 116.132 120.400 0.010 0.000 3.150 94 K HA -0.387 nan 4.320 nan 0.000 0.267 94 K C -0.551 176.050 176.600 0.001 0.000 1.028 94 K CA -0.040 56.251 56.287 0.007 0.000 0.753 94 K CB -2.628 29.875 32.500 0.005 0.000 1.288 94 K HN -0.536 7.588 8.250 0.014 0.135 0.473 95 V N -0.514 119.399 119.914 -0.001 0.000 2.521 95 V HA -0.129 nan 4.120 nan 0.000 0.286 95 V C 0.029 176.111 176.094 -0.020 0.000 1.034 95 V CA 1.389 63.680 62.300 -0.016 0.000 1.045 95 V CB -0.063 31.743 31.823 -0.027 0.000 0.974 95 V HN -0.214 8.318 8.190 0.007 -0.338 0.480 96 D N 3.519 123.904 120.400 -0.026 0.000 2.540 96 D HA 0.052 nan 4.640 nan 0.000 0.229 96 D C -0.513 175.762 176.300 -0.041 0.000 1.250 96 D CA -0.199 53.785 54.000 -0.028 0.000 0.817 96 D CB 0.767 41.555 40.800 -0.020 0.000 1.060 96 D HN 0.256 8.612 8.370 -0.025 0.000 0.508 97 E N 0.041 120.213 120.200 -0.048 0.000 2.263 97 E HA 0.162 nan 4.350 nan 0.000 0.264 97 E C -0.978 175.582 176.600 -0.067 0.000 0.923 97 E CA -1.402 54.969 56.400 -0.047 0.000 0.802 97 E CB 1.977 31.660 29.700 -0.029 0.000 1.228 97 E HN -0.389 7.885 8.360 -0.050 0.055 0.417 98 M N -1.439 118.143 119.600 -0.030 0.000 2.248 98 M HA 0.181 nan 4.480 nan 0.000 0.337 98 M C -0.505 175.754 176.300 -0.069 0.000 1.121 98 M CA 0.637 55.930 55.300 -0.012 0.000 1.155 98 M CB 0.752 33.479 32.600 0.212 0.000 1.514 98 M HN -0.011 8.271 8.290 -0.013 0.000 0.452 99 V N 3.631 123.421 119.914 -0.208 0.000 2.417 99 V HA 0.323 nan 4.120 nan 0.000 0.291 99 V C -1.049 175.029 176.094 -0.027 0.000 1.024 99 V CA -0.584 61.614 62.300 -0.169 0.000 0.861 99 V CB 1.181 32.800 31.823 -0.340 0.000 0.985 99 V HN 0.679 8.653 8.190 -0.360 0.000 0.436 100 T N 7.754 122.336 114.554 0.047 0.000 2.812 100 T HA 0.501 nan 4.350 nan 0.000 0.282 100 T C -0.990 173.752 174.700 0.070 0.000 0.990 100 T CA -0.744 61.417 62.100 0.102 0.000 0.960 100 T CB 1.197 70.135 68.868 0.117 0.000 0.948 100 T HN 0.178 8.434 8.240 0.026 0.000 0.438 101 V N 8.322 128.290 119.914 0.091 0.000 2.334 101 V HA 0.393 nan 4.120 nan 0.000 0.281 101 V C -1.605 174.512 176.094 0.038 0.000 1.016 101 V CA -1.054 61.281 62.300 0.057 0.000 0.832 101 V CB 1.060 32.928 31.823 0.076 0.000 0.999 101 V HN 1.049 9.316 8.190 0.127 0.000 0.439 102 R N 4.793 125.284 120.500 -0.015 0.000 2.787 102 R HA 0.494 nan 4.340 nan 0.000 0.271 102 R C -0.457 175.822 176.300 -0.035 0.000 0.993 102 R CA -1.299 54.774 56.100 -0.045 0.000 0.993 102 R CB 1.819 32.019 30.300 -0.167 0.000 1.155 102 R HN 0.295 8.546 8.270 -0.032 0.000 0.486 103 D N -2.269 118.123 120.400 -0.015 0.000 2.723 103 D HA -0.344 nan 4.640 nan 0.000 0.236 103 D C -0.271 176.032 176.300 0.005 0.000 1.138 103 D CA 1.577 55.577 54.000 -0.000 0.000 0.676 103 D CB -1.429 39.372 40.800 0.001 0.000 1.069 103 D HN 0.123 8.489 8.370 -0.008 0.000 0.430 104 I N -0.232 120.345 120.570 0.012 0.000 2.517 104 I HA -0.120 nan 4.170 nan 0.000 0.285 104 I C 0.359 176.483 176.117 0.011 0.000 1.106 104 I CA 0.376 61.685 61.300 0.014 0.000 1.402 104 I CB 0.379 38.394 38.000 0.025 0.000 1.399 104 I HN 0.123 8.344 8.210 0.017 0.000 0.535 105 T N 9.599 124.157 114.554 0.006 0.000 2.867 105 T HA -0.001 nan 4.350 nan 0.000 0.297 105 T C -0.871 173.830 174.700 0.001 0.000 0.989 105 T CA 1.313 63.414 62.100 0.001 0.000 1.159 105 T CB -0.347 68.519 68.868 -0.003 0.000 0.928 105 T HN 0.412 8.655 8.240 0.005 0.000 0.538 106 L N 8.454 129.676 121.223 -0.001 0.000 2.441 106 L HA 0.502 nan 4.340 nan 0.000 0.270 106 L C -2.405 174.456 176.870 -0.015 0.000 0.973 106 L CA -0.276 54.562 54.840 -0.003 0.000 0.842 106 L CB 3.607 45.669 42.059 0.006 0.000 1.239 106 L HN 0.299 8.527 8.230 -0.002 0.000 0.406 107 T N 2.673 117.211 114.554 -0.026 0.000 2.809 107 T HA 0.589 nan 4.350 nan 0.000 0.284 107 T C -1.275 173.393 174.700 -0.053 0.000 0.992 107 T CA -1.831 60.245 62.100 -0.041 0.000 0.957 107 T CB 1.064 69.900 68.868 -0.052 0.000 0.942 107 T HN 0.123 8.347 8.240 -0.026 0.000 0.439 108 S N 3.334 119.002 115.700 -0.052 0.000 2.811 108 S HA 0.689 nan 4.470 nan 0.000 0.311 108 S C -1.992 172.578 174.600 -0.051 0.000 1.152 108 S CA -1.972 56.198 58.200 -0.050 0.000 0.864 108 S CB 2.348 65.536 63.200 -0.021 0.000 1.226 108 S HN 0.706 8.987 8.310 -0.049 0.000 0.541 109 T N 2.861 117.400 114.554 -0.026 0.000 2.861 109 T HA 0.553 nan 4.350 nan 0.000 0.287 109 T C -1.119 173.625 174.700 0.074 0.000 1.003 109 T CA -0.615 61.482 62.100 -0.005 0.000 0.977 109 T CB 2.544 71.366 68.868 -0.077 0.000 0.996 109 T HN -0.137 8.099 8.240 -0.008 0.000 0.448 110 S N 5.093 120.890 115.700 0.162 0.000 2.528 110 S HA 0.272 nan 4.470 nan 0.000 0.277 110 S C 1.277 176.053 174.600 0.294 0.000 1.297 110 S CA -0.137 58.223 58.200 0.267 0.000 1.052 110 S CB 1.036 64.458 63.200 0.370 0.000 0.917 110 S HN 0.745 9.156 8.310 0.168 0.000 0.492 111 E N 5.857 126.214 120.200 0.261 0.000 2.347 111 E HA -0.227 nan 4.350 nan 0.000 0.196 111 E C 0.848 177.555 176.600 0.179 0.000 1.008 111 E CA 2.038 58.577 56.400 0.232 0.000 0.852 111 E CB -0.281 29.448 29.700 0.048 0.000 0.783 111 E HN 0.480 8.898 8.360 0.259 0.097 0.505 112 H N -2.339 116.796 119.070 0.108 0.000 2.436 112 H HA -0.080 nan 4.556 nan 0.000 0.294 112 H C 0.736 175.870 175.328 -0.323 0.000 1.048 112 H CA 2.427 58.404 56.048 -0.118 0.000 1.353 112 H CB 0.609 30.277 29.762 -0.156 0.000 1.414 112 H HN 0.126 8.636 8.280 0.475 0.055 0.536 113 H N -4.180 115.077 119.070 0.311 0.000 3.540 113 H HA 0.096 nan 4.556 nan 0.000 0.259 113 H C -0.395 175.144 175.328 0.350 0.000 1.197 113 H CA -0.845 55.343 56.048 0.233 0.000 1.136 113 H CB 2.563 32.439 29.762 0.190 0.000 1.605 113 H HN -0.827 7.705 8.280 0.420 0.000 0.657 114 F N -1.413 118.654 119.950 0.195 0.000 3.074 114 F HA -0.385 nan 4.527 nan 0.000 0.287 114 F C -1.143 174.759 175.800 0.172 0.000 0.932 114 F CA 1.242 59.345 58.000 0.173 0.000 0.995 114 F CB -2.971 36.115 39.000 0.143 0.000 0.966 114 F HN -0.237 8.467 8.300 0.674 0.000 0.721 115 V N -0.903 119.198 119.914 0.313 0.000 2.715 115 V HA 0.197 nan 4.120 nan 0.000 0.310 115 V C 0.117 176.304 176.094 0.154 0.000 1.054 115 V CA -1.468 60.961 62.300 0.214 0.000 0.928 115 V CB 3.189 35.151 31.823 0.231 0.000 1.007 115 V HN -0.783 7.614 8.190 0.355 0.007 0.437 116 T N 7.166 121.767 114.554 0.079 0.000 2.923 116 T HA -0.061 nan 4.350 nan 0.000 0.304 116 T C -0.768 174.022 174.700 0.149 0.000 1.044 116 T CA 2.287 64.406 62.100 0.032 0.000 1.141 116 T CB -0.335 68.439 68.868 -0.156 0.000 1.023 116 T HN 0.437 8.703 8.240 0.043 0.000 0.533 117 I N 6.089 126.688 120.570 0.048 0.000 2.439 117 I HA 0.394 nan 4.170 nan 0.000 0.285 117 I C -2.513 173.594 176.117 -0.017 0.000 1.021 117 I CA -0.670 60.596 61.300 -0.057 0.000 1.091 117 I CB 2.613 40.503 38.000 -0.184 0.000 1.242 117 I HN 0.475 8.684 8.210 -0.001 0.000 0.439 118 D N 7.992 128.419 120.400 0.044 0.000 2.391 118 D HA 0.792 nan 4.640 nan 0.000 0.245 118 D C -1.721 174.580 176.300 0.001 0.000 1.069 118 D CA -1.771 52.259 54.000 0.050 0.000 0.831 118 D CB 3.102 43.997 40.800 0.159 0.000 1.204 118 D HN 0.370 8.776 8.370 0.059 0.000 0.503 119 G N 3.156 111.948 108.800 -0.013 0.000 2.634 119 G HA2 0.676 nan 3.960 nan 0.000 0.309 119 G HA3 0.676 nan 3.960 nan 0.000 0.309 119 G C -2.964 171.931 174.900 -0.008 0.000 1.299 119 G CA 0.276 45.365 45.100 -0.018 0.000 0.798 119 G HN 0.761 9.045 8.290 -0.011 0.000 0.490 120 K N -2.034 118.364 120.400 -0.005 0.000 2.501 120 K HA 0.728 nan 4.320 nan 0.000 0.252 120 K C -2.258 174.351 176.600 0.014 0.000 0.934 120 K CA -1.113 55.176 56.287 0.003 0.000 0.797 120 K CB 5.028 37.527 32.500 -0.001 0.000 1.270 120 K HN 0.674 8.920 8.250 -0.007 0.000 0.431 121 A N 2.603 125.437 122.820 0.024 0.000 2.340 121 A HA 0.883 nan 4.320 nan 0.000 0.331 121 A C -1.774 175.840 177.584 0.050 0.000 1.140 121 A CA -2.022 50.040 52.037 0.041 0.000 0.801 121 A CB 2.873 21.901 19.000 0.046 0.000 1.234 121 A HN 0.730 8.787 8.150 0.021 0.105 0.469 122 T N 3.717 118.319 114.554 0.080 0.000 2.840 122 T HA 0.624 nan 4.350 nan 0.000 0.287 122 T C -1.768 173.050 174.700 0.197 0.000 0.991 122 T CA -0.099 62.065 62.100 0.106 0.000 0.964 122 T CB 1.319 70.219 68.868 0.055 0.000 0.954 122 T HN 0.498 8.794 8.240 0.093 0.000 0.438 123 V N 6.909 126.919 119.914 0.161 0.000 2.604 123 V HA 0.957 nan 4.120 nan 0.000 0.305 123 V C -2.341 173.840 176.094 0.146 0.000 1.043 123 V CA -1.691 60.678 62.300 0.115 0.000 0.888 123 V CB 3.158 35.020 31.823 0.065 0.000 0.995 123 V HN 0.798 9.065 8.190 0.128 0.000 0.429 124 A N 5.604 128.428 122.820 0.008 0.000 2.515 124 A HA 1.119 nan 4.320 nan 0.000 0.298 124 A C -3.016 174.527 177.584 -0.069 0.000 1.059 124 A CA -1.267 50.791 52.037 0.034 0.000 0.698 124 A CB 3.558 22.634 19.000 0.127 0.000 1.289 124 A HN 0.525 8.552 8.150 -0.205 0.000 0.404 125 Y N -3.173 117.133 120.300 0.011 0.000 2.624 125 Y HA 0.797 nan 4.550 nan 0.000 0.334 125 Y C -3.040 173.003 175.900 0.238 0.000 1.155 125 Y CA -2.109 56.065 58.100 0.124 0.000 1.046 125 Y CB 2.830 41.312 38.460 0.036 0.000 1.316 125 Y HN 0.499 8.827 8.280 0.080 0.000 0.457 126 I N 2.061 122.775 120.570 0.240 0.000 2.328 126 I HA 0.262 nan 4.170 nan 0.000 0.287 126 I C -2.158 174.010 176.117 0.086 0.000 1.012 126 I CA -3.036 58.283 61.300 0.031 0.000 1.195 126 I CB 0.228 38.246 38.000 0.030 0.000 1.350 126 I HN -0.397 8.088 8.210 0.458 0.000 0.464 127 P HA -0.124 nan 4.420 nan 0.000 0.264 127 P C -2.098 175.266 177.300 0.107 0.000 1.183 127 P CA 0.082 63.262 63.100 0.133 0.000 0.763 127 P CB 0.454 32.177 31.700 0.039 0.000 0.807 128 K N 5.201 125.680 120.400 0.132 0.000 3.784 128 K HA 0.015 nan 4.320 nan 0.000 0.226 128 K C 0.320 176.959 176.600 0.066 0.000 1.180 128 K CA 0.519 56.854 56.287 0.080 0.000 1.557 128 K CB 1.245 33.791 32.500 0.077 0.000 2.225 128 K HN 0.258 8.616 8.250 0.180 0.000 0.479 129 D N -2.093 118.344 120.400 0.062 0.000 2.271 129 D HA 0.169 nan 4.640 nan 0.000 0.206 129 D C -0.807 175.527 176.300 0.056 0.000 0.967 129 D CA 1.645 55.674 54.000 0.048 0.000 0.867 129 D CB 1.304 42.126 40.800 0.036 0.000 0.960 129 D HN 0.367 8.775 8.370 0.064 0.000 0.509 130 S N -3.840 111.906 115.700 0.077 0.000 2.595 130 S HA 0.608 nan 4.470 nan 0.000 0.281 130 S C -1.486 173.198 174.600 0.140 0.000 1.117 130 S CA -1.172 57.078 58.200 0.083 0.000 0.873 130 S CB 3.264 66.498 63.200 0.057 0.000 1.108 130 S HN -0.587 7.776 8.310 0.089 0.000 0.477 131 V N 0.645 120.640 119.914 0.134 0.000 2.417 131 V HA 0.484 nan 4.120 nan 0.000 0.291 131 V C -1.186 174.996 176.094 0.146 0.000 1.024 131 V CA -1.186 61.237 62.300 0.205 0.000 0.861 131 V CB 1.650 33.558 31.823 0.143 0.000 0.985 131 V HN 0.719 8.966 8.190 0.095 0.000 0.436 132 I N 7.567 128.225 120.570 0.147 0.000 2.581 132 I HA 0.315 nan 4.170 nan 0.000 0.288 132 I C -0.246 175.911 176.117 0.067 0.000 1.047 132 I CA -0.998 60.323 61.300 0.035 0.000 1.374 132 I CB 2.399 40.332 38.000 -0.110 0.000 1.423 132 I HN 0.014 8.396 8.210 0.286 0.000 0.549 133 G N 5.842 114.662 108.800 0.033 0.000 2.313 133 G HA2 -0.061 nan 3.960 nan 0.000 0.250 133 G HA3 -0.061 nan 3.960 nan 0.000 0.250 133 G C 0.908 175.828 174.900 0.034 0.000 1.281 133 G CA -0.352 44.767 45.100 0.033 0.000 0.917 133 G HN -0.054 8.246 8.290 0.017 0.000 0.501 134 L N 3.886 125.139 121.223 0.050 0.000 2.010 134 L HA -0.602 nan 4.340 nan 0.000 0.219 134 L C 1.824 178.709 176.870 0.025 0.000 1.077 134 L CA 3.328 58.199 54.840 0.052 0.000 0.773 134 L CB -0.281 41.806 42.059 0.047 0.000 0.892 134 L HN 0.377 8.639 8.230 0.053 0.000 0.436 135 S N -2.766 112.940 115.700 0.010 0.000 2.419 135 S HA -0.310 nan 4.470 nan 0.000 0.235 135 S C 1.455 176.042 174.600 -0.022 0.000 1.019 135 S CA 2.909 61.105 58.200 -0.005 0.000 0.982 135 S CB -0.803 62.391 63.200 -0.011 0.000 0.789 135 S HN -0.051 8.265 8.310 0.011 0.000 0.490 136 K N 1.530 121.913 120.400 -0.028 0.000 2.097 136 K HA -0.250 nan 4.320 nan 0.000 0.206 136 K C 2.152 178.719 176.600 -0.055 0.000 1.049 136 K CA 2.050 58.302 56.287 -0.058 0.000 0.933 136 K CB -0.904 31.563 32.500 -0.055 0.000 0.717 136 K HN -0.267 7.839 8.250 -0.015 0.135 0.442 137 I N -0.305 120.250 120.570 -0.025 0.000 2.226 137 I HA -0.555 nan 4.170 nan 0.000 0.245 137 I C 1.564 177.683 176.117 0.003 0.000 1.100 137 I CA 3.817 65.111 61.300 -0.010 0.000 1.374 137 I CB -0.623 37.388 38.000 0.018 0.000 1.057 137 I HN -0.323 7.865 8.210 -0.011 0.016 0.413 138 N N -0.296 118.404 118.700 0.000 0.000 2.084 138 N HA -0.337 nan 4.740 nan 0.000 0.190 138 N C 2.316 177.820 175.510 -0.011 0.000 1.030 138 N CA 3.794 56.846 53.050 0.002 0.000 0.849 138 N CB -0.203 38.283 38.487 -0.002 0.000 1.012 138 N HN -0.773 7.522 8.380 -0.001 0.084 0.423 139 R N -0.128 120.346 120.500 -0.044 0.000 2.083 139 R HA -0.325 nan 4.340 nan 0.000 0.237 139 R C 2.519 178.763 176.300 -0.093 0.000 1.137 139 R CA 3.477 59.528 56.100 -0.083 0.000 0.951 139 R CB -0.185 30.035 30.300 -0.134 0.000 0.851 139 R HN 0.032 8.275 8.270 -0.046 0.000 0.434 140 I N -0.490 120.022 120.570 -0.097 0.000 2.179 140 I HA -0.482 nan 4.170 nan 0.000 0.242 140 I C 1.821 178.067 176.117 0.215 0.000 1.088 140 I CA 4.263 65.552 61.300 -0.020 0.000 1.357 140 I CB -0.291 37.739 38.000 0.050 0.000 1.051 140 I HN 0.157 8.310 8.210 -0.095 0.000 0.409 141 V N -0.024 119.980 119.914 0.149 0.000 2.255 141 V HA -0.580 nan 4.120 nan 0.000 0.247 141 V C 1.963 178.141 176.094 0.140 0.000 1.051 141 V CA 4.616 67.014 62.300 0.164 0.000 1.018 141 V CB -0.902 30.971 31.823 0.085 0.000 0.641 141 V HN -0.265 7.974 8.190 0.082 0.000 0.445 142 Q N -0.388 119.453 119.800 0.069 0.000 2.135 142 Q HA -0.398 nan 4.340 nan 0.000 0.204 142 Q C 2.066 178.075 176.000 0.015 0.000 0.981 142 Q CA 3.213 59.032 55.803 0.027 0.000 0.856 142 Q CB -0.008 28.729 28.738 -0.002 0.000 0.902 142 Q HN -0.215 8.083 8.270 0.048 0.000 0.425 143 F N 1.477 121.330 119.950 -0.163 0.000 2.025 143 F HA -0.426 nan 4.527 nan 0.000 0.297 143 F C 2.120 177.735 175.800 -0.308 0.000 1.132 143 F CA 3.622 61.428 58.000 -0.323 0.000 1.191 143 F CB -0.017 38.635 39.000 -0.580 0.000 0.963 143 F HN -0.040 8.242 8.300 0.107 0.082 0.481 144 F N -2.901 117.001 119.950 -0.079 0.000 2.365 144 F HA -0.354 nan 4.527 nan 0.000 0.300 144 F C 0.819 176.532 175.800 -0.145 0.000 1.090 144 F CA 2.853 60.751 58.000 -0.171 0.000 1.408 144 F CB -0.612 38.412 39.000 0.041 0.000 1.060 144 F HN -0.486 7.920 8.300 0.177 0.000 0.534 145 A N -3.259 119.592 122.820 0.053 0.000 1.968 145 A HA -0.141 nan 4.320 nan 0.000 0.217 145 A C 1.318 178.867 177.584 -0.059 0.000 1.169 145 A CA 1.574 53.617 52.037 0.011 0.000 0.638 145 A CB 0.043 19.050 19.000 0.011 0.000 0.812 145 A HN -0.336 7.747 8.150 0.082 0.116 0.446 146 Q N -1.559 118.160 119.800 -0.135 0.000 3.223 146 Q HA -0.055 nan 4.340 nan 0.000 0.299 146 Q C -1.366 174.568 176.000 -0.110 0.000 1.385 146 Q CA -0.654 55.057 55.803 -0.153 0.000 0.942 146 Q CB -2.125 26.501 28.738 -0.188 0.000 1.748 146 Q HN -0.359 7.688 8.270 -0.169 0.121 0.523 147 R N -1.044 119.455 120.500 -0.001 0.000 2.712 147 R HA 0.276 nan 4.340 nan 0.000 0.272 147 R C -3.194 173.142 176.300 0.060 0.000 1.032 147 R CA -2.543 53.587 56.100 0.050 0.000 0.874 147 R CB 2.192 32.439 30.300 -0.088 0.000 1.256 147 R HN -0.202 8.000 8.270 -0.008 0.063 0.468 148 P HA -0.017 nan 4.420 nan 0.000 0.275 148 P C -1.777 175.503 177.300 -0.033 0.000 1.276 148 P CA 0.019 63.016 63.100 -0.173 0.000 0.782 148 P CB 0.263 31.720 31.700 -0.406 0.000 0.851 149 Q N 4.444 124.270 119.800 0.042 0.000 2.385 149 Q HA 0.418 nan 4.340 nan 0.000 0.262 149 Q C -1.496 174.593 176.000 0.149 0.000 1.050 149 Q CA -1.871 53.980 55.803 0.079 0.000 0.903 149 Q CB 4.386 33.169 28.738 0.074 0.000 1.325 149 Q HN 0.862 9.165 8.270 0.055 0.000 0.485 150 V N 0.960 120.961 119.914 0.146 0.000 2.532 150 V HA 0.197 nan 4.120 nan 0.000 0.294 150 V C 0.284 176.463 176.094 0.141 0.000 1.036 150 V CA -0.797 61.612 62.300 0.183 0.000 0.876 150 V CB 2.187 34.113 31.823 0.171 0.000 1.012 150 V HN 0.203 8.459 8.190 0.109 0.000 0.432 151 Q N 7.654 127.560 119.800 0.178 0.000 2.156 151 Q HA -0.424 nan 4.340 nan 0.000 0.211 151 Q C 1.385 177.439 176.000 0.091 0.000 0.995 151 Q CA 3.808 59.696 55.803 0.141 0.000 0.877 151 Q CB 0.135 28.998 28.738 0.209 0.000 0.920 151 Q HN 0.684 9.105 8.270 0.251 0.000 0.416 152 E N -1.998 118.251 120.200 0.081 0.000 2.118 152 E HA -0.318 nan 4.350 nan 0.000 0.195 152 E C 2.423 179.047 176.600 0.040 0.000 0.992 152 E CA 3.514 59.947 56.400 0.054 0.000 0.804 152 E CB -0.857 28.871 29.700 0.046 0.000 0.741 152 E HN 0.481 8.881 8.360 0.092 0.015 0.458 153 R N -0.767 119.761 120.500 0.047 0.000 2.062 153 R HA -0.187 nan 4.340 nan 0.000 0.226 153 R C 2.108 178.414 176.300 0.010 0.000 1.125 153 R CA 2.712 58.830 56.100 0.029 0.000 0.966 153 R CB 0.053 30.379 30.300 0.043 0.000 0.861 153 R HN -0.376 7.825 8.270 0.066 0.109 0.433 154 L N -1.081 120.161 121.223 0.031 0.000 2.013 154 L HA -0.411 nan 4.340 nan 0.000 0.212 154 L C 1.651 178.510 176.870 -0.018 0.000 1.073 154 L CA 3.638 58.491 54.840 0.022 0.000 0.753 154 L CB -0.461 41.632 42.059 0.056 0.000 0.890 154 L HN -0.001 8.261 8.230 0.054 0.000 0.432 155 T N 1.131 115.686 114.554 0.002 0.000 2.684 155 T HA -0.406 nan 4.350 nan 0.000 0.267 155 T C 2.367 177.038 174.700 -0.049 0.000 1.036 155 T CA 4.871 66.967 62.100 -0.008 0.000 1.148 155 T CB -0.696 68.182 68.868 0.018 0.000 0.863 155 T HN -0.107 8.147 8.240 0.024 0.000 0.436 156 Q N 0.844 120.616 119.800 -0.046 0.000 2.061 156 Q HA -0.388 nan 4.340 nan 0.000 0.204 156 Q C 2.318 178.243 176.000 -0.124 0.000 0.984 156 Q CA 3.454 59.218 55.803 -0.064 0.000 0.846 156 Q CB -0.772 27.944 28.738 -0.038 0.000 0.902 156 Q HN -0.577 7.680 8.270 -0.022 0.000 0.421 157 Q N -0.366 119.325 119.800 -0.183 0.000 2.030 157 Q HA -0.333 nan 4.340 nan 0.000 0.204 157 Q C 2.596 178.275 176.000 -0.535 0.000 0.986 157 Q CA 3.235 58.809 55.803 -0.383 0.000 0.843 157 Q CB -0.074 28.366 28.738 -0.497 0.000 0.904 157 Q HN 0.098 8.289 8.270 -0.131 0.000 0.420 158 I N -0.418 119.904 120.570 -0.413 0.000 2.208 158 I HA -0.520 nan 4.170 nan 0.000 0.245 158 I C 1.946 177.976 176.117 -0.145 0.000 1.097 158 I CA 3.719 64.872 61.300 -0.245 0.000 1.363 158 I CB -0.347 37.610 38.000 -0.071 0.000 1.051 158 I HN -0.223 7.807 8.210 -0.300 0.000 0.413 159 L N -0.173 120.973 121.223 -0.127 0.000 1.989 159 L HA -0.387 nan 4.340 nan 0.000 0.211 159 L C 1.636 178.456 176.870 -0.084 0.000 1.071 159 L CA 3.666 58.445 54.840 -0.100 0.000 0.749 159 L CB -0.346 41.659 42.059 -0.090 0.000 0.890 159 L HN -0.324 7.829 8.230 -0.128 0.000 0.431 160 I N -1.638 118.877 120.570 -0.092 0.000 2.179 160 I HA -0.677 nan 4.170 nan 0.000 0.242 160 I C 1.571 177.673 176.117 -0.025 0.000 1.088 160 I CA 4.405 65.670 61.300 -0.058 0.000 1.357 160 I CB -0.639 37.325 38.000 -0.060 0.000 1.051 160 I HN -0.116 8.024 8.210 -0.117 0.000 0.409 161 A N -0.089 122.714 122.820 -0.028 0.000 1.903 161 A HA -0.381 nan 4.320 nan 0.000 0.219 161 A C 2.082 179.731 177.584 0.107 0.000 1.191 161 A CA 3.403 55.517 52.037 0.128 0.000 0.638 161 A CB -0.964 18.209 19.000 0.287 0.000 0.823 161 A HN 0.179 8.247 8.150 -0.136 0.000 0.451 162 L N -2.591 118.651 121.223 0.032 0.000 2.027 162 L HA -0.502 nan 4.340 nan 0.000 0.206 162 L C 2.369 179.214 176.870 -0.042 0.000 1.074 162 L CA 3.115 57.939 54.840 -0.027 0.000 0.745 162 L CB -0.352 41.657 42.059 -0.083 0.000 0.898 162 L HN -0.248 7.982 8.230 0.000 0.000 0.433 163 Q N -1.490 118.292 119.800 -0.031 0.000 2.112 163 Q HA -0.461 nan 4.340 nan 0.000 0.206 163 Q C 2.831 178.828 176.000 -0.004 0.000 0.987 163 Q CA 3.719 59.513 55.803 -0.015 0.000 0.858 163 Q CB -0.228 28.504 28.738 -0.010 0.000 0.905 163 Q HN 0.184 8.433 8.270 -0.035 0.000 0.420 164 T N 2.342 116.898 114.554 0.004 0.000 2.643 164 T HA -0.211 nan 4.350 nan 0.000 0.264 164 T C 2.371 177.078 174.700 0.012 0.000 1.045 164 T CA 4.342 66.447 62.100 0.009 0.000 1.155 164 T CB -0.422 68.457 68.868 0.018 0.000 0.863 164 T HN 0.011 8.257 8.240 0.006 -0.002 0.420 165 L N -0.647 120.592 121.223 0.026 0.000 2.046 165 L HA -0.293 nan 4.340 nan 0.000 0.208 165 L C 1.932 178.797 176.870 -0.008 0.000 1.077 165 L CA 2.804 57.659 54.840 0.025 0.000 0.747 165 L CB -0.047 42.048 42.059 0.059 0.000 0.896 165 L HN -0.206 8.050 8.230 0.044 0.000 0.432 166 L N -5.252 115.947 121.223 -0.039 0.000 2.418 166 L HA 0.002 nan 4.340 nan 0.000 0.218 166 L C 1.203 178.078 176.870 0.008 0.000 1.125 166 L CA 0.332 55.144 54.840 -0.047 0.000 0.835 166 L CB 0.203 42.185 42.059 -0.129 0.000 0.953 166 L HN 0.210 8.412 8.230 -0.047 0.000 0.454 167 G N -0.548 108.257 108.800 0.010 0.000 2.246 167 G HA2 -0.459 nan 3.960 nan 0.000 0.273 167 G HA3 -0.459 nan 3.960 nan 0.000 0.273 167 G C -1.438 173.482 174.900 0.034 0.000 1.055 167 G CA 0.728 45.840 45.100 0.020 0.000 0.851 167 G HN -0.224 8.032 8.290 0.002 0.035 0.500 168 T N -1.901 112.678 114.554 0.040 0.000 2.894 168 T HA 0.205 nan 4.350 nan 0.000 0.309 168 T C -2.347 172.388 174.700 0.058 0.000 1.208 168 T CA -1.033 61.104 62.100 0.062 0.000 1.016 168 T CB 2.969 71.903 68.868 0.110 0.000 1.192 168 T HN -0.663 7.593 8.240 0.027 0.000 0.491 169 N N -0.896 117.841 118.700 0.061 0.000 2.353 169 N HA -0.019 nan 4.740 nan 0.000 0.185 169 N C -0.389 175.185 175.510 0.108 0.000 1.098 169 N CA 0.307 53.392 53.050 0.058 0.000 0.872 169 N CB 0.516 39.028 38.487 0.041 0.000 0.970 169 N HN 0.340 8.755 8.380 0.058 0.000 0.467 170 N N 0.856 119.652 118.700 0.160 0.000 2.819 170 N HA -0.007 nan 4.740 nan 0.000 0.284 170 N C -2.178 173.579 175.510 0.411 0.000 1.196 170 N CA 0.302 53.543 53.050 0.318 0.000 1.114 170 N CB -1.076 37.544 38.487 0.222 0.000 1.437 170 N HN -0.114 8.286 8.380 0.132 0.059 0.518 171 V N 0.490 120.507 119.914 0.171 0.000 2.925 171 V HA 0.782 nan 4.120 nan 0.000 0.311 171 V C -2.490 173.280 176.094 -0.540 0.000 1.104 171 V CA -1.179 61.024 62.300 -0.160 0.000 0.954 171 V CB 4.529 36.303 31.823 -0.081 0.000 1.022 171 V HN -0.171 8.084 8.190 0.165 0.035 0.427 172 A N 3.723 126.007 122.820 -0.894 0.000 2.488 172 A HA 0.913 nan 4.320 nan 0.000 0.298 172 A C -2.777 174.425 177.584 -0.638 0.000 1.044 172 A CA -1.012 50.415 52.037 -1.017 0.000 0.693 172 A CB 3.357 21.097 19.000 -2.101 0.000 1.272 172 A HN 0.554 8.222 8.150 -0.804 0.000 0.402 173 V N 1.206 120.945 119.914 -0.292 0.000 2.760 173 V HA 0.745 nan 4.120 nan 0.000 0.309 173 V C -2.163 174.006 176.094 0.125 0.000 1.077 173 V CA -1.065 61.215 62.300 -0.033 0.000 0.910 173 V CB 3.686 35.484 31.823 -0.042 0.000 1.008 173 V HN 0.626 8.658 8.190 -0.262 0.000 0.424 174 S N 3.675 119.511 115.700 0.227 0.000 2.571 174 S HA 0.899 nan 4.470 nan 0.000 0.284 174 S C -2.210 172.453 174.600 0.105 0.000 1.128 174 S CA -1.719 56.594 58.200 0.189 0.000 0.970 174 S CB 2.281 65.611 63.200 0.216 0.000 1.039 174 S HN 0.634 9.085 8.310 0.235 0.000 0.485 175 I N 5.908 126.522 120.570 0.073 0.000 2.498 175 I HA 0.542 nan 4.170 nan 0.000 0.290 175 I C -2.719 173.423 176.117 0.041 0.000 1.032 175 I CA -0.699 60.632 61.300 0.050 0.000 1.073 175 I CB 4.054 42.083 38.000 0.048 0.000 1.251 175 I HN 1.018 9.274 8.210 0.076 0.000 0.426 176 D N 6.696 127.109 120.400 0.022 0.000 2.492 176 D HA 0.755 nan 4.640 nan 0.000 0.248 176 D C -2.579 173.722 176.300 0.001 0.000 1.101 176 D CA -1.300 52.707 54.000 0.012 0.000 0.840 176 D CB 3.617 44.410 40.800 -0.010 0.000 1.209 176 D HN 0.258 8.638 8.370 0.017 0.000 0.524 177 A N 3.492 126.317 122.820 0.009 0.000 2.606 177 A HA 0.862 nan 4.320 nan 0.000 0.293 177 A C -2.675 174.899 177.584 -0.016 0.000 1.082 177 A CA -0.851 51.166 52.037 -0.035 0.000 0.685 177 A CB 4.240 23.175 19.000 -0.108 0.000 1.284 177 A HN 0.855 9.029 8.150 0.039 0.000 0.408 178 V N 0.444 120.315 119.914 -0.071 0.000 2.417 178 V HA 0.375 nan 4.120 nan 0.000 0.291 178 V C -1.151 174.864 176.094 -0.131 0.000 1.024 178 V CA -1.018 61.235 62.300 -0.077 0.000 0.861 178 V CB 1.666 33.397 31.823 -0.154 0.000 0.985 178 V HN 0.570 8.606 8.190 -0.078 0.108 0.436 179 H N 7.051 126.063 119.070 -0.096 0.000 2.594 179 H HA 0.386 nan 4.556 nan 0.000 0.304 179 H C 0.692 175.965 175.328 -0.092 0.000 1.068 179 H CA -0.785 55.252 56.048 -0.019 0.000 1.308 179 H CB 0.922 30.686 29.762 0.003 0.000 1.409 179 H HN 0.475 8.861 8.280 0.177 0.000 0.460 180 Y N 4.923 125.273 120.300 0.082 0.000 2.574 180 Y HA -0.247 nan 4.550 nan 0.000 0.294 180 Y C 1.343 177.266 175.900 0.039 0.000 1.142 180 Y CA 3.646 61.776 58.100 0.049 0.000 1.314 180 Y CB -0.355 38.122 38.460 0.028 0.000 0.991 180 Y HN 0.664 9.183 8.280 0.399 0.000 0.555 181 C N -4.602 114.797 119.300 0.165 0.000 2.573 181 C HA 0.099 nan 4.460 nan 0.000 0.273 181 C C 0.168 175.130 174.990 -0.045 0.000 1.346 181 C CA 0.442 59.475 59.018 0.024 0.000 1.702 181 C CB -2.161 25.623 27.740 0.072 0.000 1.751 181 C HN 0.203 8.529 8.230 0.233 0.045 0.583 182 V N 1.134 121.043 119.914 -0.009 0.000 3.250 182 V HA 0.013 nan 4.120 nan 0.000 0.240 182 V C 1.193 177.252 176.094 -0.059 0.000 1.275 182 V CA 2.397 64.670 62.300 -0.044 0.000 1.206 182 V CB 0.712 32.508 31.823 -0.044 0.000 0.976 182 V HN -0.149 7.862 8.190 0.021 0.192 0.467 183 K N 0.905 121.251 120.400 -0.089 0.000 2.029 183 K HA -0.129 nan 4.320 nan 0.000 0.205 183 K C 1.392 177.968 176.600 -0.041 0.000 1.042 183 K CA 3.078 59.293 56.287 -0.121 0.000 0.949 183 K CB 0.391 32.701 32.500 -0.317 0.000 0.740 183 K HN -0.086 8.106 8.250 -0.096 0.000 0.442 184 A N -2.609 120.231 122.820 0.033 0.000 2.209 184 A HA -0.086 nan 4.320 nan 0.000 0.212 184 A C -0.877 176.732 177.584 0.042 0.000 1.158 184 A CA 1.313 53.409 52.037 0.097 0.000 0.742 184 A CB 0.488 19.620 19.000 0.219 0.000 0.790 184 A HN -0.107 7.956 8.150 0.049 0.117 0.472 185 R N -6.223 114.278 120.500 0.001 0.000 2.752 185 R HA 0.005 nan 4.340 nan 0.000 0.277 185 R C -0.673 175.597 176.300 -0.051 0.000 1.024 185 R CA -0.267 55.819 56.100 -0.023 0.000 0.866 185 R CB 1.551 31.833 30.300 -0.029 0.000 1.278 185 R HN -0.851 7.363 8.270 -0.011 0.050 0.473 186 G N 2.263 111.035 108.800 -0.047 0.000 2.609 186 G HA2 -0.347 nan 3.960 nan 0.000 0.288 186 G HA3 -0.347 nan 3.960 nan 0.000 0.288 186 G C -0.382 174.500 174.900 -0.030 0.000 1.211 186 G CA 1.000 46.073 45.100 -0.045 0.000 0.963 186 G HN 0.282 8.552 8.290 -0.034 0.000 0.541 187 I N 4.767 125.317 120.570 -0.033 0.000 2.928 187 I HA -0.109 nan 4.170 nan 0.000 0.266 187 I C -0.596 175.505 176.117 -0.026 0.000 1.234 187 I CA -0.480 60.805 61.300 -0.026 0.000 1.483 187 I CB 0.251 38.234 38.000 -0.029 0.000 1.097 187 I HN 0.121 8.305 8.210 -0.042 0.000 0.455 188 R N -1.237 119.245 120.500 -0.031 0.000 3.188 188 R HA -0.330 nan 4.340 nan 0.000 0.247 188 R C -1.180 175.101 176.300 -0.032 0.000 0.918 188 R CA 0.554 56.638 56.100 -0.028 0.000 0.629 188 R CB -2.426 27.864 30.300 -0.015 0.000 1.087 188 R HN -0.666 7.543 8.270 -0.036 0.039 0.462 189 D N 0.053 120.428 120.400 -0.042 0.000 2.411 189 D HA 0.084 nan 4.640 nan 0.000 0.225 189 D C -0.688 175.578 176.300 -0.057 0.000 1.156 189 D CA -0.186 53.788 54.000 -0.042 0.000 0.874 189 D CB 0.472 41.246 40.800 -0.042 0.000 1.034 189 D HN -0.394 7.948 8.370 -0.048 0.000 0.502 190 A N 3.957 126.748 122.820 -0.048 0.000 2.119 190 A HA -0.091 nan 4.320 nan 0.000 0.217 190 A C 0.839 178.389 177.584 -0.056 0.000 1.153 190 A CA 1.728 53.732 52.037 -0.056 0.000 0.692 190 A CB 0.510 19.491 19.000 -0.031 0.000 0.799 190 A HN 0.269 8.398 8.150 -0.035 0.000 0.458 191 T N -5.393 109.135 114.554 -0.044 0.000 3.000 191 T HA 0.132 nan 4.350 nan 0.000 0.248 191 T C 0.911 175.589 174.700 -0.037 0.000 1.034 191 T CA -0.488 61.591 62.100 -0.036 0.000 1.060 191 T CB 0.209 69.064 68.868 -0.021 0.000 0.983 191 T HN -0.307 8.099 8.240 -0.039 -0.190 0.482 192 S N 5.136 120.813 115.700 -0.039 0.000 2.573 192 S HA -0.125 nan 4.470 nan 0.000 0.277 192 S C -0.559 174.024 174.600 -0.029 0.000 1.346 192 S CA 0.445 58.626 58.200 -0.031 0.000 1.034 192 S CB 0.738 63.919 63.200 -0.032 0.000 0.879 192 S HN -0.446 8.155 8.310 -0.042 -0.317 0.528 193 A N 1.614 124.427 122.820 -0.012 0.000 2.539 193 A HA 0.421 nan 4.320 nan 0.000 0.296 193 A C -1.233 176.367 177.584 0.027 0.000 1.073 193 A CA -0.319 51.723 52.037 0.009 0.000 0.700 193 A CB 2.432 21.425 19.000 -0.011 0.000 1.296 193 A HN -0.011 8.131 8.150 -0.013 0.000 0.405 194 T N 3.166 117.763 114.554 0.071 0.000 2.823 194 T HA 0.335 nan 4.350 nan 0.000 0.279 194 T C -1.054 173.685 174.700 0.064 0.000 0.998 194 T CA -0.452 61.688 62.100 0.066 0.000 0.994 194 T CB 1.911 70.837 68.868 0.097 0.000 0.960 194 T HN 0.513 8.820 8.240 0.111 0.000 0.448 195 T N 6.252 120.833 114.554 0.044 0.000 2.841 195 T HA 0.652 nan 4.350 nan 0.000 0.285 195 T C -1.096 173.634 174.700 0.049 0.000 0.991 195 T CA -0.335 61.790 62.100 0.042 0.000 0.966 195 T CB 1.523 70.406 68.868 0.024 0.000 0.962 195 T HN 0.290 8.550 8.240 0.033 0.000 0.438 196 T N 2.239 116.829 114.554 0.060 0.000 2.876 196 T HA 0.572 nan 4.350 nan 0.000 0.289 196 T C -1.964 172.780 174.700 0.074 0.000 1.014 196 T CA -1.659 60.478 62.100 0.061 0.000 0.986 196 T CB 2.171 71.076 68.868 0.061 0.000 1.021 196 T HN 0.694 8.971 8.240 0.061 0.000 0.458 197 T N -1.734 112.867 114.554 0.079 0.000 2.912 197 T HA 0.806 nan 4.350 nan 0.000 0.299 197 T C -1.232 173.509 174.700 0.068 0.000 1.052 197 T CA -1.797 60.367 62.100 0.107 0.000 0.996 197 T CB 2.292 71.263 68.868 0.171 0.000 1.070 197 T HN -0.196 8.086 8.240 0.069 0.000 0.465 198 S N 3.589 119.310 115.700 0.034 0.000 2.707 198 S HA 0.459 nan 4.470 nan 0.000 0.303 198 S C -1.143 173.423 174.600 -0.057 0.000 1.132 198 S CA -0.849 57.348 58.200 -0.005 0.000 1.046 198 S CB 2.134 65.321 63.200 -0.022 0.000 1.004 198 S HN 0.802 9.132 8.310 0.034 0.000 0.483 199 L N 5.117 126.322 121.223 -0.031 0.000 2.317 199 L HA 0.770 nan 4.340 nan 0.000 0.281 199 L C -0.715 176.150 176.870 -0.008 0.000 1.024 199 L CA -0.924 53.885 54.840 -0.053 0.000 0.810 199 L CB 1.997 44.081 42.059 0.041 0.000 1.240 199 L HN 0.486 8.720 8.230 0.006 0.000 0.427 200 G N -0.507 108.296 108.800 0.005 0.000 2.498 200 G HA2 0.436 nan 3.960 nan 0.000 0.312 200 G HA3 0.436 nan 3.960 nan 0.000 0.312 200 G C -1.216 173.773 174.900 0.148 0.000 1.230 200 G CA -1.545 43.587 45.100 0.053 0.000 0.968 200 G HN 0.359 8.620 8.290 -0.047 0.000 0.481 201 G N 1.389 110.244 108.800 0.092 0.000 2.634 201 G HA2 -0.483 nan 3.960 nan 0.000 0.309 201 G HA3 -0.483 nan 3.960 nan 0.000 0.309 201 G C 1.232 176.158 174.900 0.043 0.000 1.265 201 G CA 1.030 46.174 45.100 0.074 0.000 0.998 201 G HN -0.066 8.259 8.290 0.059 0.000 0.551 202 L N 2.371 123.575 121.223 -0.032 0.000 2.127 202 L HA -0.418 nan 4.340 nan 0.000 0.211 202 L C 2.514 179.279 176.870 -0.174 0.000 1.089 202 L CA 2.783 57.532 54.840 -0.152 0.000 0.757 202 L CB -0.150 41.739 42.059 -0.283 0.000 0.899 202 L HN 0.180 8.800 8.230 -0.023 -0.404 0.434 203 F N -3.623 116.297 119.950 -0.050 0.000 2.494 203 F HA -0.367 nan 4.527 nan 0.000 0.298 203 F C 1.157 176.933 175.800 -0.040 0.000 1.106 203 F CA 3.182 61.144 58.000 -0.063 0.000 1.452 203 F CB -0.605 38.299 39.000 -0.160 0.000 1.085 203 F HN -0.476 7.855 8.300 0.096 0.027 0.569 204 K N -2.552 117.913 120.400 0.109 0.000 2.403 204 K HA 0.042 nan 4.320 nan 0.000 0.199 204 K C 2.159 178.767 176.600 0.013 0.000 1.199 204 K CA 1.504 57.829 56.287 0.063 0.000 0.924 204 K CB 1.316 33.849 32.500 0.056 0.000 1.137 204 K HN -0.147 7.979 8.250 0.086 0.176 0.510 205 S N 1.257 116.954 115.700 -0.005 0.000 2.338 205 S HA -0.199 nan 4.470 nan 0.000 0.218 205 S C 0.466 175.036 174.600 -0.049 0.000 1.032 205 S CA 3.114 61.299 58.200 -0.025 0.000 0.999 205 S CB 0.339 63.522 63.200 -0.028 0.000 0.905 205 S HN -0.104 8.209 8.310 0.005 0.000 0.439 206 S N 2.122 117.778 115.700 -0.074 0.000 2.422 206 S HA 0.044 nan 4.470 nan 0.000 0.283 206 S C 0.219 174.750 174.600 -0.114 0.000 1.163 206 S CA -1.048 57.097 58.200 -0.092 0.000 1.054 206 S CB 0.183 63.315 63.200 -0.113 0.000 0.967 206 S HN -0.358 7.791 8.310 -0.083 0.112 0.499 207 Q N 9.447 129.166 119.800 -0.136 0.000 2.226 207 Q HA -0.356 nan 4.340 nan 0.000 0.204 207 Q C 1.476 177.335 176.000 -0.236 0.000 0.975 207 Q CA 3.201 58.848 55.803 -0.259 0.000 0.866 207 Q CB -0.101 28.488 28.738 -0.248 0.000 0.915 207 Q HN 0.869 9.076 8.270 -0.105 0.000 0.440 208 N N -0.625 118.009 118.700 -0.109 0.000 2.039 208 N HA -0.236 nan 4.740 nan 0.000 0.193 208 N C 1.785 177.282 175.510 -0.021 0.000 1.044 208 N CA 3.334 56.360 53.050 -0.041 0.000 0.847 208 N CB -0.277 38.188 38.487 -0.037 0.000 1.030 208 N HN -0.363 7.926 8.380 -0.098 0.032 0.422 209 T N 3.451 117.958 114.554 -0.078 0.000 2.708 209 T HA -0.307 nan 4.350 nan 0.000 0.266 209 T C 1.799 176.518 174.700 0.033 0.000 1.037 209 T CA 4.317 66.347 62.100 -0.116 0.000 1.146 209 T CB -0.438 68.229 68.868 -0.335 0.000 0.865 209 T HN -0.675 7.501 8.240 -0.106 0.000 0.435 210 R N 1.398 121.918 120.500 0.034 0.000 2.112 210 R HA -0.507 nan 4.340 nan 0.000 0.242 210 R C 1.952 178.445 176.300 0.322 0.000 1.137 210 R CA 3.808 60.020 56.100 0.186 0.000 0.944 210 R CB -0.102 30.207 30.300 0.015 0.000 0.857 210 R HN 0.213 8.447 8.270 -0.059 0.000 0.435 211 H N -1.684 117.477 119.070 0.151 0.000 2.423 211 H HA -0.233 nan 4.556 nan 0.000 0.297 211 H C 2.664 178.068 175.328 0.128 0.000 1.075 211 H CA 2.410 58.531 56.048 0.122 0.000 1.342 211 H CB 0.075 29.880 29.762 0.072 0.000 1.395 211 H HN -0.213 8.083 8.280 0.026 0.000 0.530 212 E N 0.169 120.523 120.200 0.256 0.000 2.085 212 E HA -0.424 nan 4.350 nan 0.000 0.194 212 E C 2.232 178.982 176.600 0.250 0.000 0.994 212 E CA 2.929 59.448 56.400 0.199 0.000 0.801 212 E CB -0.191 29.603 29.700 0.157 0.000 0.743 212 E HN -0.456 7.963 8.360 0.221 0.074 0.453 213 F N 0.997 121.078 119.950 0.217 0.000 2.084 213 F HA -0.308 nan 4.527 nan 0.000 0.296 213 F C 1.176 177.073 175.800 0.161 0.000 1.111 213 F CA 3.041 61.179 58.000 0.229 0.000 1.224 213 F CB 0.380 39.586 39.000 0.345 0.000 0.991 213 F HN -0.358 8.238 8.300 0.495 0.001 0.471 214 L N -2.507 118.769 121.223 0.089 0.000 2.079 214 L HA -0.517 nan 4.340 nan 0.000 0.210 214 L C 2.787 179.589 176.870 -0.114 0.000 1.081 214 L CA 2.891 57.690 54.840 -0.068 0.000 0.752 214 L CB -0.580 41.566 42.059 0.145 0.000 0.896 214 L HN 0.020 8.488 8.230 0.396 0.000 0.433 215 R N 0.118 120.602 120.500 -0.027 0.000 2.081 215 R HA -0.297 nan 4.340 nan 0.000 0.235 215 R C 1.338 177.613 176.300 -0.041 0.000 1.131 215 R CA 2.834 58.917 56.100 -0.028 0.000 0.960 215 R CB -0.096 30.214 30.300 0.018 0.000 0.856 215 R HN 0.407 8.699 8.270 0.052 0.009 0.436 216 A N -3.117 119.673 122.820 -0.049 0.000 2.121 216 A HA -0.064 nan 4.320 nan 0.000 0.218 216 A C -0.730 176.843 177.584 -0.020 0.000 1.154 216 A CA 1.011 53.051 52.037 0.005 0.000 0.679 216 A CB 0.505 19.506 19.000 0.002 0.000 0.795 216 A HN -0.470 7.566 8.150 -0.047 0.086 0.458 217 V N -1.955 117.823 119.914 -0.226 0.000 2.740 217 V HA -0.175 nan 4.120 nan 0.000 0.303 217 V C 0.115 176.189 176.094 -0.032 0.000 1.054 217 V CA 0.472 62.652 62.300 -0.201 0.000 1.106 217 V CB -0.529 31.090 31.823 -0.340 0.000 0.957 217 V HN -0.728 7.107 8.190 -0.310 0.169 0.486 218 R N 6.205 126.733 120.500 0.048 0.000 1.181 218 R HA -0.370 nan 4.340 nan 0.000 0.422 218 R C -1.946 174.406 176.300 0.086 0.000 1.335 218 R CA 0.305 56.434 56.100 0.048 0.000 1.047 218 R CB -0.409 29.866 30.300 -0.041 0.000 3.189 218 R HN 0.632 8.921 8.270 0.032 0.000 0.504 219 H N 4.918 123.975 119.070 -0.022 0.000 3.017 219 H HA 0.133 nan 4.556 nan 0.000 0.340 219 H C -1.471 173.878 175.328 0.036 0.000 1.014 219 H CA -1.154 54.918 56.048 0.040 0.000 1.341 219 H CB 2.472 32.248 29.762 0.023 0.000 1.739 219 H HN 0.376 8.737 8.280 0.135 0.000 0.506 220 H N 3.772 122.870 119.070 0.045 0.000 2.929 220 H HA -0.083 nan 4.556 nan 0.000 0.317 220 H C 0.452 175.808 175.328 0.047 0.000 1.031 220 H CA 0.740 56.807 56.048 0.031 0.000 1.466 220 H CB 0.429 30.192 29.762 0.002 0.000 1.482 220 H HN 0.329 8.820 8.280 0.352 0.000 0.561 221 N N 0.000 118.763 118.700 0.104 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.095 53.050 0.074 0.000 0.885 221 N CB 0.000 38.535 38.487 0.079 0.000 1.341 221 N HN 0.000 8.406 8.380 0.043 0.000 0.667