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_A DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTS EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 S N -1.496 114.207 115.700 0.005 0.000 6.667 2 S HA 0.081 nan 4.470 nan 0.000 0.084 2 S C -1.232 173.376 174.600 0.013 0.000 1.309 2 S CA -0.019 58.188 58.200 0.011 0.000 1.259 2 S CB 0.440 63.645 63.200 0.009 0.000 1.772 2 S HN -0.423 7.889 8.310 0.002 0.000 0.565 3 L N 3.592 124.816 121.223 0.002 0.000 2.326 3 L HA 0.163 nan 4.340 nan 0.000 0.278 3 L C -0.323 176.536 176.870 -0.018 0.000 1.092 3 L CA -0.310 54.527 54.840 -0.005 0.000 0.810 3 L CB 0.857 42.892 42.059 -0.040 0.000 1.153 3 L HN -0.189 8.037 8.230 -0.007 0.000 0.439 4 S N 3.986 119.678 115.700 -0.012 0.000 2.600 4 S HA 0.034 nan 4.470 nan 0.000 0.265 4 S C 0.798 175.368 174.600 -0.050 0.000 1.325 4 S CA -0.356 57.837 58.200 -0.013 0.000 1.002 4 S CB 1.050 64.264 63.200 0.023 0.000 0.921 4 S HN 0.133 8.446 8.310 0.005 0.000 0.554 5 K N 2.562 122.940 120.400 -0.036 0.000 2.063 5 K HA -0.402 nan 4.320 nan 0.000 0.208 5 K C 2.312 178.862 176.600 -0.083 0.000 1.048 5 K CA 3.751 60.008 56.287 -0.050 0.000 0.928 5 K CB -0.357 32.126 32.500 -0.027 0.000 0.713 5 K HN 0.592 8.831 8.250 -0.018 0.000 0.442 6 E N -1.222 118.935 120.200 -0.072 0.000 2.031 6 E HA -0.285 nan 4.350 nan 0.000 0.193 6 E C 1.954 178.337 176.600 -0.363 0.000 0.994 6 E CA 3.091 59.426 56.400 -0.109 0.000 0.800 6 E CB -0.874 28.852 29.700 0.043 0.000 0.752 6 E HN 0.174 8.503 8.360 -0.032 0.012 0.447 7 A N -0.831 121.704 122.820 -0.476 0.000 1.892 7 A HA -0.343 nan 4.320 nan 0.000 0.218 7 A C 2.045 179.348 177.584 -0.469 0.000 1.188 7 A CA 3.034 54.636 52.037 -0.726 0.000 0.631 7 A CB -0.962 17.856 19.000 -0.304 0.000 0.822 7 A HN -0.537 7.459 8.150 -0.257 0.000 0.447 8 A N -1.508 121.146 122.820 -0.277 0.000 1.865 8 A HA -0.356 nan 4.320 nan 0.000 0.217 8 A C 2.052 179.530 177.584 -0.176 0.000 1.191 8 A CA 3.087 55.007 52.037 -0.195 0.000 0.623 8 A CB -0.856 18.074 19.000 -0.118 0.000 0.826 8 A HN -0.136 7.884 8.150 -0.217 0.000 0.444 9 L N -1.880 119.246 121.223 -0.161 0.000 1.990 9 L HA -0.512 nan 4.340 nan 0.000 0.213 9 L C 2.338 179.138 176.870 -0.117 0.000 1.072 9 L CA 3.361 58.130 54.840 -0.118 0.000 0.755 9 L CB -0.449 41.557 42.059 -0.088 0.000 0.889 9 L HN 0.015 8.149 8.230 -0.159 0.000 0.432 10 V N -1.129 118.697 119.914 -0.147 0.000 2.255 10 V HA -0.555 nan 4.120 nan 0.000 0.247 10 V C 1.935 178.030 176.094 0.001 0.000 1.051 10 V CA 4.681 66.963 62.300 -0.031 0.000 1.018 10 V CB -1.052 30.764 31.823 -0.012 0.000 0.641 10 V HN 0.271 8.322 8.190 -0.232 0.000 0.445 11 H N -0.338 118.556 119.070 -0.294 0.000 2.289 11 H HA -0.473 nan 4.556 nan 0.000 0.296 11 H C 1.917 177.133 175.328 -0.187 0.000 1.091 11 H CA 3.912 59.712 56.048 -0.414 0.000 1.274 11 H CB -0.130 29.066 29.762 -0.944 0.000 1.364 11 H HN 0.151 8.267 8.280 -0.273 0.000 0.490 12 E N -1.037 118.964 120.200 -0.330 0.000 2.058 12 E HA -0.494 nan 4.350 nan 0.000 0.194 12 E C 2.286 178.763 176.600 -0.206 0.000 0.997 12 E CA 3.011 59.230 56.400 -0.301 0.000 0.801 12 E CB -0.167 29.434 29.700 -0.165 0.000 0.746 12 E HN -0.060 8.179 8.360 -0.202 0.000 0.450 13 A N -0.047 122.698 122.820 -0.125 0.000 1.892 13 A HA -0.292 nan 4.320 nan 0.000 0.218 13 A C 2.217 179.761 177.584 -0.067 0.000 1.188 13 A CA 3.228 55.221 52.037 -0.073 0.000 0.631 13 A CB -0.791 18.187 19.000 -0.036 0.000 0.822 13 A HN 0.067 8.149 8.150 -0.113 0.000 0.447 14 L N -2.428 118.765 121.223 -0.050 0.000 2.017 14 L HA -0.460 nan 4.340 nan 0.000 0.208 14 L C 2.399 179.234 176.870 -0.060 0.000 1.073 14 L CA 3.233 58.065 54.840 -0.013 0.000 0.745 14 L CB -0.438 41.684 42.059 0.107 0.000 0.894 14 L HN 0.022 8.230 8.230 -0.037 0.000 0.432 15 V N -1.103 118.714 119.914 -0.162 0.000 2.332 15 V HA -0.457 nan 4.120 nan 0.000 0.248 15 V C 2.544 178.577 176.094 -0.101 0.000 1.055 15 V CA 3.828 66.031 62.300 -0.162 0.000 1.038 15 V CB -1.214 30.430 31.823 -0.299 0.000 0.651 15 V HN 0.007 8.038 8.190 -0.264 0.000 0.450 16 A N 0.356 123.114 122.820 -0.104 0.000 1.908 16 A HA -0.249 nan 4.320 nan 0.000 0.218 16 A C 1.552 179.109 177.584 -0.046 0.000 1.181 16 A CA 2.918 54.914 52.037 -0.069 0.000 0.627 16 A CB -0.308 18.652 19.000 -0.066 0.000 0.818 16 A HN 0.468 8.433 8.150 -0.131 0.106 0.445 17 R N -3.379 117.096 120.500 -0.041 0.000 2.275 17 R HA 0.056 nan 4.340 nan 0.000 0.199 17 R C -0.008 176.280 176.300 -0.020 0.000 0.989 17 R CA -0.782 55.302 56.100 -0.027 0.000 1.016 17 R CB -0.041 30.245 30.300 -0.024 0.000 0.918 17 R HN -0.094 8.147 8.270 -0.049 0.000 0.473 18 G N -2.605 106.182 108.800 -0.022 0.000 2.160 18 G HA2 -0.327 nan 3.960 nan 0.000 0.244 18 G HA3 -0.327 nan 3.960 nan 0.000 0.244 18 G C -0.002 174.899 174.900 0.002 0.000 1.022 18 G CA 0.570 45.664 45.100 -0.011 0.000 0.741 18 G HN -0.556 7.521 8.290 -0.034 0.192 0.508 19 L N -1.795 119.431 121.223 0.005 0.000 2.700 19 L HA 0.192 nan 4.340 nan 0.000 0.234 19 L C -0.708 176.194 176.870 0.053 0.000 1.156 19 L CA -0.852 53.998 54.840 0.017 0.000 0.946 19 L CB 0.225 42.281 42.059 -0.004 0.000 1.216 19 L HN -0.159 8.043 8.230 -0.005 0.026 0.493 20 E N -2.162 118.082 120.200 0.073 0.000 2.373 20 E HA -0.017 nan 4.350 nan 0.000 0.263 20 E C -0.070 176.604 176.600 0.122 0.000 1.073 20 E CA -0.275 56.213 56.400 0.147 0.000 0.894 20 E CB 1.109 30.907 29.700 0.164 0.000 1.008 20 E HN -0.538 7.780 8.360 0.043 0.067 0.420 21 T N 5.268 119.912 114.554 0.150 0.000 2.888 21 T HA 0.156 nan 4.350 nan 0.000 0.301 21 T C -1.860 172.879 174.700 0.064 0.000 1.001 21 T CA -0.555 61.595 62.100 0.083 0.000 1.147 21 T CB -0.318 68.586 68.868 0.059 0.000 0.931 21 T HN 0.264 8.635 8.240 0.218 0.000 0.541 22 P HA -0.091 nan 4.420 nan 0.000 0.254 22 P C -1.442 175.863 177.300 0.008 0.000 1.186 22 P CA 0.513 63.621 63.100 0.013 0.000 0.868 22 P CB -0.202 31.491 31.700 -0.012 0.000 0.856 23 L N 2.876 124.117 121.223 0.031 0.000 2.370 23 L HA 0.317 nan 4.340 nan 0.000 0.266 23 L C -0.352 176.531 176.870 0.023 0.000 1.002 23 L CA -0.637 54.219 54.840 0.026 0.000 0.818 23 L CB 2.579 44.672 42.059 0.056 0.000 1.325 23 L HN 0.010 8.269 8.230 0.049 0.000 0.418 24 R N 3.126 123.629 120.500 0.006 0.000 2.460 24 R HA 0.433 nan 4.340 nan 0.000 0.303 24 R C -1.922 174.378 176.300 0.001 0.000 0.968 24 R CA -2.649 53.451 56.100 -0.001 0.000 0.889 24 R CB 0.401 30.691 30.300 -0.017 0.000 1.123 24 R HN 0.223 8.492 8.270 -0.001 0.000 0.455 25 P HA 0.049 nan 4.420 nan 0.000 0.267 25 P C -1.794 175.495 177.300 -0.017 0.000 1.200 25 P CA -1.162 61.937 63.100 -0.001 0.000 0.772 25 P CB -0.089 31.609 31.700 -0.003 0.000 0.855 26 P HA -0.122 nan 4.420 nan 0.000 0.243 26 P C -0.053 177.219 177.300 -0.046 0.000 1.134 26 P CA 0.328 63.424 63.100 -0.007 0.000 1.109 26 P CB -0.503 31.205 31.700 0.014 0.000 1.140 27 V N 4.454 124.312 119.914 -0.092 0.000 2.311 27 V HA -0.352 nan 4.120 nan 0.000 0.259 27 V C 0.531 176.343 176.094 -0.470 0.000 1.086 27 V CA 2.005 64.151 62.300 -0.256 0.000 1.078 27 V CB -0.421 31.274 31.823 -0.214 0.000 0.668 27 V HN 0.693 8.848 8.190 -0.058 0.000 0.452 28 H N -5.071 114.012 119.070 0.021 0.000 3.046 28 H HA 0.200 nan 4.556 nan 0.000 0.361 28 H C -1.313 174.028 175.328 0.021 0.000 1.235 28 H CA -1.396 54.664 56.048 0.019 0.000 1.146 28 H CB 2.445 32.219 29.762 0.020 0.000 1.859 28 H HN -0.584 7.680 8.280 0.007 0.020 0.548 29 E N 2.750 123.047 120.200 0.161 0.000 1.800 29 E HA -0.126 nan 4.350 nan 0.000 0.262 29 E C -0.854 175.794 176.600 0.079 0.000 1.219 29 E CA 0.361 56.815 56.400 0.090 0.000 1.051 29 E CB -1.025 28.714 29.700 0.066 0.000 1.074 29 E HN 0.318 8.789 8.360 0.185 0.000 0.433 30 M N 3.456 123.105 119.600 0.081 0.000 2.363 30 M HA 0.061 nan 4.480 nan 0.000 0.343 30 M C -0.424 175.907 176.300 0.052 0.000 1.165 30 M CA -0.601 54.740 55.300 0.067 0.000 1.046 30 M CB 1.604 34.251 32.600 0.080 0.000 1.648 30 M HN -0.242 8.079 8.290 0.084 0.020 0.452 31 D N 2.953 123.377 120.400 0.042 0.000 2.341 31 D HA 0.081 nan 4.640 nan 0.000 0.245 31 D C 0.436 176.761 176.300 0.041 0.000 1.106 31 D CA 0.428 54.449 54.000 0.035 0.000 0.905 31 D CB 0.957 41.772 40.800 0.026 0.000 1.202 31 D HN -0.065 8.328 8.370 0.038 0.000 0.426 32 N N 1.963 120.687 118.700 0.041 0.000 2.272 32 N HA -0.385 nan 4.740 nan 0.000 0.185 32 N C 1.870 177.407 175.510 0.044 0.000 1.014 32 N CA 3.382 56.461 53.050 0.048 0.000 0.870 32 N CB -0.191 38.324 38.487 0.046 0.000 0.975 32 N HN 0.574 8.976 8.380 0.037 0.000 0.433 33 E N -1.944 118.275 120.200 0.032 0.000 2.058 33 E HA -0.321 nan 4.350 nan 0.000 0.194 33 E C 2.262 178.878 176.600 0.026 0.000 0.997 33 E CA 4.100 60.514 56.400 0.023 0.000 0.801 33 E CB -0.429 29.279 29.700 0.013 0.000 0.746 33 E HN 0.643 8.998 8.360 0.029 0.021 0.450 34 T N -2.776 111.796 114.554 0.029 0.000 2.857 34 T HA -0.128 nan 4.350 nan 0.000 0.266 34 T C 2.142 176.869 174.700 0.045 0.000 1.048 34 T CA 3.313 65.432 62.100 0.030 0.000 1.139 34 T CB -0.773 68.112 68.868 0.028 0.000 0.874 34 T HN -0.584 7.586 8.240 0.030 0.089 0.455 35 R N 1.728 122.264 120.500 0.059 0.000 2.073 35 R HA -0.393 nan 4.340 nan 0.000 0.234 35 R C 2.219 178.571 176.300 0.086 0.000 1.134 35 R CA 3.878 60.026 56.100 0.080 0.000 0.952 35 R CB -0.210 30.143 30.300 0.088 0.000 0.850 35 R HN 0.084 8.387 8.270 0.055 0.000 0.433 36 K N -0.577 119.867 120.400 0.073 0.000 2.026 36 K HA -0.364 nan 4.320 nan 0.000 0.208 36 K C 2.442 179.078 176.600 0.060 0.000 1.048 36 K CA 3.440 59.769 56.287 0.070 0.000 0.929 36 K CB -0.247 32.286 32.500 0.054 0.000 0.713 36 K HN 0.335 8.515 8.250 0.064 0.108 0.439 37 S N 0.211 115.938 115.700 0.044 0.000 2.383 37 S HA -0.336 nan 4.470 nan 0.000 0.229 37 S C 2.357 176.966 174.600 0.014 0.000 1.030 37 S CA 3.216 61.437 58.200 0.035 0.000 1.002 37 S CB -0.323 62.887 63.200 0.017 0.000 0.829 37 S HN -0.185 8.147 8.310 0.038 0.000 0.467 38 L N 2.014 123.247 121.223 0.017 0.000 2.027 38 L HA -0.324 nan 4.340 nan 0.000 0.206 38 L C 2.098 178.975 176.870 0.011 0.000 1.074 38 L CA 2.996 57.823 54.840 -0.021 0.000 0.745 38 L CB -0.357 41.726 42.059 0.040 0.000 0.898 38 L HN -0.124 8.127 8.230 0.035 0.000 0.433 39 I N -0.721 119.916 120.570 0.112 0.000 2.163 39 I HA -0.639 nan 4.170 nan 0.000 0.243 39 I C 1.750 177.916 176.117 0.083 0.000 1.085 39 I CA 4.247 65.646 61.300 0.165 0.000 1.347 39 I CB -0.450 37.643 38.000 0.155 0.000 1.044 39 I HN 0.227 8.500 8.210 0.106 0.000 0.408 40 A N -1.485 121.354 122.820 0.032 0.000 1.933 40 A HA -0.291 nan 4.320 nan 0.000 0.218 40 A C 2.068 179.635 177.584 -0.027 0.000 1.175 40 A CA 3.382 55.417 52.037 -0.002 0.000 0.628 40 A CB -1.088 17.950 19.000 0.063 0.000 0.814 40 A HN 0.594 8.771 8.150 0.046 0.000 0.444 41 G N -1.408 107.358 108.800 -0.057 0.000 2.459 41 G HA2 -0.369 nan 3.960 nan 0.000 0.217 41 G HA3 -0.369 nan 3.960 nan 0.000 0.217 41 G C 1.450 176.281 174.900 -0.115 0.000 1.183 41 G CA 2.233 47.257 45.100 -0.126 0.000 0.776 41 G HN 0.005 8.165 8.290 -0.049 0.101 0.552 42 H N 2.535 121.611 119.070 0.010 0.000 2.387 42 H HA -0.149 nan 4.556 nan 0.000 0.299 42 H C 2.648 177.974 175.328 -0.002 0.000 1.090 42 H CA 3.162 59.216 56.048 0.011 0.000 1.332 42 H CB -0.190 29.589 29.762 0.027 0.000 1.386 42 H HN -0.103 8.065 8.280 -0.187 0.000 0.516 43 M N -1.118 118.540 119.600 0.096 0.000 2.117 43 M HA -0.256 nan 4.480 nan 0.000 0.262 43 M C 2.399 178.695 176.300 -0.007 0.000 1.065 43 M CA 1.886 57.200 55.300 0.023 0.000 1.114 43 M CB -1.559 31.014 32.600 -0.045 0.000 1.361 43 M HN 0.335 8.607 8.290 0.092 0.073 0.408 44 T N 2.918 117.454 114.554 -0.030 0.000 2.665 44 T HA -0.393 nan 4.350 nan 0.000 0.268 44 T C 2.238 176.930 174.700 -0.013 0.000 1.035 44 T CA 5.270 67.344 62.100 -0.044 0.000 1.151 44 T CB -0.775 68.061 68.868 -0.054 0.000 0.862 44 T HN 0.342 8.560 8.240 -0.036 0.000 0.438 45 E N 1.157 121.364 120.200 0.012 0.000 2.023 45 E HA -0.341 nan 4.350 nan 0.000 0.196 45 E C 2.236 178.852 176.600 0.027 0.000 1.003 45 E CA 3.047 59.464 56.400 0.028 0.000 0.809 45 E CB -0.603 29.137 29.700 0.066 0.000 0.755 45 E HN -0.510 7.859 8.360 0.014 0.000 0.449 46 I N 0.106 120.698 120.570 0.037 0.000 2.151 46 I HA -0.578 nan 4.170 nan 0.000 0.243 46 I C 2.384 178.510 176.117 0.015 0.000 1.080 46 I CA 3.817 65.135 61.300 0.029 0.000 1.339 46 I CB -0.175 37.848 38.000 0.037 0.000 1.039 46 I HN -0.043 8.200 8.210 0.055 0.000 0.409 47 M N -2.146 117.457 119.600 0.004 0.000 2.159 47 M HA -0.511 nan 4.480 nan 0.000 0.263 47 M C 2.324 178.622 176.300 -0.004 0.000 1.063 47 M CA 4.118 59.415 55.300 -0.006 0.000 1.110 47 M CB -0.318 32.268 32.600 -0.024 0.000 1.374 47 M HN 0.124 8.415 8.290 0.001 0.000 0.411 48 Q N -0.460 119.338 119.800 -0.003 0.000 2.119 48 Q HA -0.246 nan 4.340 nan 0.000 0.201 48 Q C 3.260 179.262 176.000 0.003 0.000 0.972 48 Q CA 2.976 58.778 55.803 -0.002 0.000 0.847 48 Q CB -0.027 28.710 28.738 -0.002 0.000 0.903 48 Q HN -0.129 8.057 8.270 -0.004 0.082 0.433 49 L N -0.445 120.782 121.223 0.008 0.000 2.265 49 L HA -0.286 nan 4.340 nan 0.000 0.215 49 L C 1.412 178.288 176.870 0.009 0.000 1.117 49 L CA 2.806 57.652 54.840 0.010 0.000 0.782 49 L CB -0.135 41.932 42.059 0.014 0.000 0.914 49 L HN 0.258 8.422 8.230 0.010 0.073 0.441 50 L N -4.752 116.476 121.223 0.008 0.000 2.591 50 L HA -0.018 nan 4.340 nan 0.000 0.228 50 L C -0.140 176.733 176.870 0.005 0.000 1.133 50 L CA 0.050 54.895 54.840 0.008 0.000 0.880 50 L CB 0.108 42.172 42.059 0.009 0.000 1.033 50 L HN -0.587 7.492 8.230 0.007 0.155 0.450 51 N N -3.895 114.806 118.700 0.003 0.000 2.829 51 N HA -0.328 nan 4.740 nan 0.000 0.250 51 N C -0.536 174.973 175.510 -0.001 0.000 1.090 51 N CA 1.140 54.190 53.050 0.001 0.000 0.781 51 N CB -1.725 36.763 38.487 0.002 0.000 1.124 51 N HN -0.113 8.058 8.380 0.003 0.212 0.559 52 L N -0.318 120.903 121.223 -0.004 0.000 2.380 52 L HA 0.023 nan 4.340 nan 0.000 0.273 52 L C 0.219 177.083 176.870 -0.010 0.000 1.138 52 L CA 0.004 54.840 54.840 -0.007 0.000 0.832 52 L CB 0.424 42.477 42.059 -0.010 0.000 1.124 52 L HN -0.665 7.535 8.230 -0.003 0.028 0.454 53 D N 3.928 124.322 120.400 -0.009 0.000 2.470 53 D HA -0.005 nan 4.640 nan 0.000 0.226 53 D C 0.762 177.054 176.300 -0.014 0.000 1.196 53 D CA -0.859 53.135 54.000 -0.009 0.000 0.979 53 D CB -0.748 40.048 40.800 -0.007 0.000 1.059 53 D HN 0.285 8.650 8.370 -0.008 0.000 0.515 54 L N 4.099 125.312 121.223 -0.018 0.000 2.549 54 L HA -0.226 nan 4.340 nan 0.000 0.230 54 L C 0.515 177.373 176.870 -0.020 0.000 1.162 54 L CA 1.575 56.399 54.840 -0.027 0.000 0.834 54 L CB -0.713 41.325 42.059 -0.035 0.000 0.947 54 L HN -0.170 8.025 8.230 -0.016 0.025 0.452 55 A N -2.417 120.396 122.820 -0.012 0.000 2.208 55 A HA -0.038 nan 4.320 nan 0.000 0.209 55 A C 0.100 177.681 177.584 -0.005 0.000 1.161 55 A CA -0.134 51.899 52.037 -0.006 0.000 0.782 55 A CB 0.446 19.444 19.000 -0.004 0.000 0.816 55 A HN -0.565 7.733 8.150 -0.011 -0.155 0.477 56 D N 0.002 120.398 120.400 -0.008 0.000 2.417 56 D HA -0.130 nan 4.640 nan 0.000 0.250 56 D C 1.022 177.319 176.300 -0.005 0.000 1.166 56 D CA 0.621 54.617 54.000 -0.006 0.000 0.881 56 D CB 1.593 42.388 40.800 -0.008 0.000 1.164 56 D HN -0.595 7.612 8.370 -0.011 0.157 0.467 57 D N 6.067 126.465 120.400 -0.002 0.000 2.170 57 D HA -0.421 nan 4.640 nan 0.000 0.193 57 D C 1.234 177.534 176.300 -0.000 0.000 1.004 57 D CA 3.340 57.340 54.000 0.001 0.000 0.860 57 D CB -0.406 40.395 40.800 0.001 0.000 0.931 57 D HN 0.486 8.855 8.370 -0.002 0.000 0.448 58 S N -0.095 115.602 115.700 -0.004 0.000 2.329 58 S HA -0.149 nan 4.470 nan 0.000 0.215 58 S C 2.206 176.798 174.600 -0.014 0.000 1.031 58 S CA 2.455 60.651 58.200 -0.007 0.000 0.985 58 S CB 0.320 63.515 63.200 -0.008 0.000 0.917 58 S HN -0.752 7.696 8.310 -0.005 -0.141 0.441 59 L N 1.681 122.892 121.223 -0.020 0.000 2.129 59 L HA -0.377 nan 4.340 nan 0.000 0.212 59 L C 2.522 179.362 176.870 -0.050 0.000 1.087 59 L CA 2.481 57.302 54.840 -0.033 0.000 0.757 59 L CB -0.280 41.763 42.059 -0.028 0.000 0.896 59 L HN -0.647 7.806 8.230 -0.016 -0.232 0.434 60 M N -0.417 119.162 119.600 -0.035 0.000 2.116 60 M HA -0.471 nan 4.480 nan 0.000 0.255 60 M C 1.181 177.437 176.300 -0.074 0.000 1.075 60 M CA 3.473 58.751 55.300 -0.038 0.000 1.087 60 M CB 0.034 32.635 32.600 0.001 0.000 1.340 60 M HN 0.118 8.372 8.290 -0.021 0.023 0.402 61 E N -5.188 114.992 120.200 -0.033 0.000 2.474 61 E HA 0.137 nan 4.350 nan 0.000 0.195 61 E C 1.097 177.638 176.600 -0.099 0.000 1.039 61 E CA 0.266 56.666 56.400 0.001 0.000 0.881 61 E CB 0.324 30.108 29.700 0.141 0.000 0.970 61 E HN -0.588 7.746 8.360 -0.015 0.017 0.486 62 T N 3.417 117.898 114.554 -0.122 0.000 2.684 62 T HA -0.125 nan 4.350 nan 0.000 0.267 62 T C -0.734 173.869 174.700 -0.162 0.000 1.036 62 T CA 6.832 68.865 62.100 -0.112 0.000 1.148 62 T CB -2.296 66.520 68.868 -0.087 0.000 0.863 62 T HN -0.111 7.903 8.240 -0.107 0.161 0.436 63 P HA -0.192 nan 4.420 nan 0.000 0.216 63 P C 1.733 178.924 177.300 -0.182 0.000 1.150 63 P CA 3.486 66.442 63.100 -0.240 0.000 0.837 63 P CB -0.245 31.278 31.700 -0.294 0.000 0.786 64 H N -2.042 116.996 119.070 -0.053 0.000 2.299 64 H HA -0.229 nan 4.556 nan 0.000 0.302 64 H C 2.647 177.939 175.328 -0.061 0.000 1.078 64 H CA 3.650 59.669 56.048 -0.048 0.000 1.323 64 H CB -0.226 29.515 29.762 -0.034 0.000 1.381 64 H HN -0.781 7.142 8.280 -0.561 0.021 0.498 65 R N -0.485 120.042 120.500 0.045 0.000 2.091 65 R HA -0.397 nan 4.340 nan 0.000 0.238 65 R C 2.604 178.861 176.300 -0.072 0.000 1.136 65 R CA 3.678 59.773 56.100 -0.009 0.000 0.959 65 R CB -0.224 30.064 30.300 -0.020 0.000 0.856 65 R HN 0.006 8.298 8.270 0.037 0.000 0.437 66 I N -0.817 119.669 120.570 -0.140 0.000 2.252 66 I HA -0.477 nan 4.170 nan 0.000 0.245 66 I C 1.458 177.341 176.117 -0.390 0.000 1.102 66 I CA 3.692 64.810 61.300 -0.303 0.000 1.385 66 I CB -0.369 37.414 38.000 -0.361 0.000 1.064 66 I HN 0.347 8.483 8.210 -0.125 0.000 0.414 67 A N -0.429 122.262 122.820 -0.215 0.000 1.865 67 A HA -0.410 nan 4.320 nan 0.000 0.217 67 A C 1.512 179.093 177.584 -0.006 0.000 1.191 67 A CA 3.538 55.519 52.037 -0.093 0.000 0.623 67 A CB -1.096 17.902 19.000 -0.003 0.000 0.826 67 A HN -0.105 7.953 8.150 -0.153 0.000 0.444 68 K N -1.117 119.281 120.400 -0.004 0.000 2.032 68 K HA -0.369 nan 4.320 nan 0.000 0.209 68 K C 1.996 178.608 176.600 0.020 0.000 1.048 68 K CA 3.089 59.387 56.287 0.017 0.000 0.927 68 K CB -0.062 32.444 32.500 0.009 0.000 0.712 68 K HN -0.302 7.943 8.250 -0.010 0.000 0.441 69 M N -0.275 119.320 119.600 -0.007 0.000 2.065 69 M HA -0.431 nan 4.480 nan 0.000 0.259 69 M C 2.603 178.943 176.300 0.067 0.000 1.069 69 M CA 3.742 59.042 55.300 0.000 0.000 1.110 69 M CB 0.041 32.628 32.600 -0.021 0.000 1.328 69 M HN -0.150 8.115 8.290 -0.041 0.000 0.405 70 Y N -2.255 117.994 120.300 -0.084 0.000 2.097 70 Y HA -0.378 nan 4.550 nan 0.000 0.282 70 Y C 2.798 178.753 175.900 0.091 0.000 1.152 70 Y CA 1.641 59.725 58.100 -0.027 0.000 1.136 70 Y CB -1.132 37.467 38.460 0.231 0.000 0.975 70 Y HN -0.047 8.321 8.280 0.146 0.000 0.498 71 V N -1.027 119.047 119.914 0.267 0.000 2.283 71 V HA -0.379 nan 4.120 nan 0.000 0.243 71 V C 1.595 177.747 176.094 0.096 0.000 1.039 71 V CA 3.309 65.714 62.300 0.175 0.000 1.016 71 V CB -0.657 31.247 31.823 0.136 0.000 0.650 71 V HN -0.131 8.208 8.190 0.249 0.000 0.449 72 D N -3.671 116.765 120.400 0.061 0.000 2.216 72 D HA 0.022 nan 4.640 nan 0.000 0.208 72 D C 1.131 177.429 176.300 -0.003 0.000 0.960 72 D CA 2.298 56.313 54.000 0.026 0.000 0.861 72 D CB 0.512 41.323 40.800 0.017 0.000 0.985 72 D HN 0.202 8.505 8.370 0.065 0.106 0.493 73 E N -0.961 119.224 120.200 -0.026 0.000 2.611 73 E HA 0.080 nan 4.350 nan 0.000 0.284 73 E C 2.435 178.953 176.600 -0.137 0.000 0.800 73 E CA 0.958 57.316 56.400 -0.070 0.000 1.264 73 E CB 0.806 30.462 29.700 -0.073 0.000 1.735 73 E HN -0.591 7.670 8.360 -0.010 0.093 0.526 74 I N -2.169 118.252 120.570 -0.247 0.000 2.479 74 I HA -0.308 nan 4.170 nan 0.000 0.258 74 I C 0.228 176.068 176.117 -0.461 0.000 1.165 74 I CA 2.984 64.026 61.300 -0.431 0.000 1.422 74 I CB 0.052 37.661 38.000 -0.652 0.000 1.087 74 I HN -0.394 7.684 8.210 -0.221 0.000 0.441 75 F N -3.271 116.591 119.950 -0.147 0.000 2.698 75 F HA 0.403 nan 4.527 nan 0.000 0.304 75 F C 0.750 176.445 175.800 -0.176 0.000 1.108 75 F CA -2.645 55.235 58.000 -0.199 0.000 1.263 75 F CB -0.025 38.849 39.000 -0.210 0.000 1.013 75 F HN -0.762 7.382 8.300 -0.203 0.034 0.532 76 S N 2.828 118.515 115.700 -0.021 0.000 2.442 76 S HA -0.271 nan 4.470 nan 0.000 0.236 76 S C 2.557 177.060 174.600 -0.163 0.000 1.007 76 S CA 3.419 61.591 58.200 -0.046 0.000 0.965 76 S CB -0.521 62.662 63.200 -0.029 0.000 0.773 76 S HN 0.423 8.544 8.310 -0.059 0.153 0.504 77 G N 1.981 110.567 108.800 -0.356 0.000 2.559 77 G HA2 -0.188 nan 3.960 nan 0.000 0.216 77 G HA3 -0.188 nan 3.960 nan 0.000 0.216 77 G C 0.052 174.443 174.900 -0.849 0.000 1.126 77 G CA 1.478 46.006 45.100 -0.954 0.000 0.778 77 G HN 0.160 8.251 8.290 -0.267 0.038 0.543 78 L N -2.365 118.632 121.223 -0.377 0.000 2.376 78 L HA -0.189 nan 4.340 nan 0.000 0.219 78 L C -0.211 176.566 176.870 -0.154 0.000 1.133 78 L CA 0.846 55.540 54.840 -0.243 0.000 0.816 78 L CB 0.013 41.998 42.059 -0.124 0.000 0.933 78 L HN -0.543 7.385 8.230 -0.240 0.158 0.449 79 D N -1.399 118.937 120.400 -0.106 0.000 2.392 79 D HA 0.150 nan 4.640 nan 0.000 0.228 79 D C -0.145 176.224 176.300 0.115 0.000 1.074 79 D CA -1.782 52.235 54.000 0.028 0.000 0.838 79 D CB 0.721 41.551 40.800 0.050 0.000 1.067 79 D HN -0.610 7.528 8.370 -0.133 0.153 0.511 80 Y N 5.270 125.663 120.300 0.154 0.000 2.716 80 Y HA -0.325 nan 4.550 nan 0.000 0.302 80 Y C 0.948 176.901 175.900 0.090 0.000 1.160 80 Y CA 2.065 60.266 58.100 0.168 0.000 1.362 80 Y CB -0.625 37.825 38.460 -0.017 0.000 0.988 80 Y HN 0.584 9.068 8.280 0.339 0.000 0.546 81 A N -0.143 122.790 122.820 0.188 0.000 2.119 81 A HA -0.162 nan 4.320 nan 0.000 0.217 81 A C 0.830 178.479 177.584 0.107 0.000 1.153 81 A CA 2.132 54.240 52.037 0.118 0.000 0.692 81 A CB -0.789 18.261 19.000 0.083 0.000 0.799 81 A HN -0.135 8.344 8.150 0.173 -0.225 0.458 82 N N -2.473 116.315 118.700 0.148 0.000 2.270 82 N HA 0.055 nan 4.740 nan 0.000 0.198 82 N C -0.884 174.643 175.510 0.028 0.000 1.117 82 N CA -0.393 52.734 53.050 0.129 0.000 0.845 82 N CB 1.025 39.622 38.487 0.184 0.000 0.980 82 N HN -0.278 8.066 8.380 0.201 0.157 0.486 83 F N 2.336 122.093 119.950 -0.322 0.000 2.563 83 F HA 0.032 nan 4.527 nan 0.000 0.363 83 F C -1.228 174.342 175.800 -0.384 0.000 1.123 83 F CA -2.095 55.425 58.000 -0.800 0.000 1.307 83 F CB 0.976 39.612 39.000 -0.607 0.000 1.115 83 F HN -0.747 7.437 8.300 0.113 0.184 0.592 84 P HA 0.053 nan 4.420 nan 0.000 0.272 84 P C -2.245 174.942 177.300 -0.190 0.000 1.230 84 P CA -0.495 62.356 63.100 -0.415 0.000 0.788 84 P CB 0.966 32.380 31.700 -0.478 0.000 0.949 85 K N 0.081 120.427 120.400 -0.090 0.000 2.316 85 K HA 0.031 nan 4.320 nan 0.000 0.289 85 K C -0.613 175.972 176.600 -0.025 0.000 1.070 85 K CA -0.292 55.985 56.287 -0.017 0.000 0.928 85 K CB 0.348 32.841 32.500 -0.013 0.000 1.039 85 K HN 0.172 8.362 8.250 -0.099 0.000 0.480 86 I N 3.284 123.866 120.570 0.020 0.000 2.396 86 I HA 0.078 nan 4.170 nan 0.000 0.292 86 I C -0.653 175.473 176.117 0.015 0.000 0.999 86 I CA -0.233 61.076 61.300 0.015 0.000 1.310 86 I CB 1.067 39.107 38.000 0.068 0.000 1.404 86 I HN 0.204 8.452 8.210 0.063 0.000 0.496 87 T N 5.954 120.512 114.554 0.006 0.000 2.848 87 T HA 0.342 nan 4.350 nan 0.000 0.285 87 T C -1.893 172.815 174.700 0.014 0.000 0.995 87 T CA -1.386 60.720 62.100 0.010 0.000 0.970 87 T CB 1.329 70.201 68.868 0.007 0.000 0.976 87 T HN 0.292 8.530 8.240 -0.003 0.000 0.441 88 L N 3.322 124.557 121.223 0.019 0.000 2.381 88 L HA 0.913 nan 4.340 nan 0.000 0.268 88 L C -0.858 176.030 176.870 0.030 0.000 0.997 88 L CA -1.466 53.389 54.840 0.026 0.000 0.818 88 L CB 3.163 45.237 42.059 0.024 0.000 1.310 88 L HN 0.211 8.453 8.230 0.019 0.000 0.416 89 I N -1.717 118.876 120.570 0.039 0.000 2.493 89 I HA 0.448 nan 4.170 nan 0.000 0.298 89 I C -1.030 175.112 176.117 0.041 0.000 0.998 89 I CA -1.852 59.470 61.300 0.036 0.000 1.137 89 I CB 3.084 41.105 38.000 0.036 0.000 1.310 89 I HN 0.844 9.084 8.210 0.050 0.000 0.445 90 E N 4.495 124.715 120.200 0.033 0.000 2.415 90 E HA -0.248 nan 4.350 nan 0.000 0.263 90 E C -0.256 176.365 176.600 0.036 0.000 0.995 90 E CA 0.423 56.842 56.400 0.032 0.000 0.915 90 E CB 0.662 30.377 29.700 0.024 0.000 0.951 90 E HN 0.435 8.812 8.360 0.028 0.000 0.449 91 N N 7.959 126.684 118.700 0.041 0.000 3.103 91 N HA -0.053 nan 4.740 nan 0.000 0.305 91 N C 0.422 175.948 175.510 0.026 0.000 1.232 91 N CA -0.785 52.289 53.050 0.039 0.000 1.190 91 N CB -1.106 37.409 38.487 0.047 0.000 1.461 91 N HN 0.270 8.675 8.380 0.042 0.000 0.538 92 K N 3.829 124.242 120.400 0.022 0.000 2.228 92 K HA -0.162 nan 4.320 nan 0.000 0.202 92 K C 0.735 177.343 176.600 0.013 0.000 1.051 92 K CA 2.721 59.018 56.287 0.016 0.000 0.960 92 K CB 0.004 32.513 32.500 0.015 0.000 0.743 92 K HN 0.167 8.374 8.250 0.025 0.057 0.458 93 M N -3.743 115.865 119.600 0.014 0.000 2.539 93 M HA -0.138 nan 4.480 nan 0.000 0.261 93 M C -0.614 175.690 176.300 0.006 0.000 1.069 93 M CA 0.163 55.469 55.300 0.010 0.000 1.081 93 M CB -0.493 32.113 32.600 0.010 0.000 1.412 93 M HN -0.545 7.733 8.290 0.018 0.023 0.482 94 K N -4.397 116.008 120.400 0.008 0.000 3.150 94 K HA -0.383 nan 4.320 nan 0.000 0.267 94 K C -0.540 176.059 176.600 -0.002 0.000 1.028 94 K CA -0.053 56.237 56.287 0.005 0.000 0.753 94 K CB -2.639 29.863 32.500 0.003 0.000 1.288 94 K HN -0.529 7.612 8.250 0.012 0.117 0.473 95 V N -0.391 119.521 119.914 -0.005 0.000 2.479 95 V HA -0.125 nan 4.120 nan 0.000 0.281 95 V C -0.030 176.049 176.094 -0.026 0.000 1.031 95 V CA 1.384 63.672 62.300 -0.020 0.000 1.038 95 V CB -0.134 31.669 31.823 -0.033 0.000 0.981 95 V HN -0.283 8.228 8.190 0.003 -0.319 0.478 96 D N 3.797 124.179 120.400 -0.030 0.000 2.513 96 D HA 0.045 nan 4.640 nan 0.000 0.222 96 D C -0.472 175.801 176.300 -0.045 0.000 1.210 96 D CA -0.186 53.795 54.000 -0.032 0.000 0.825 96 D CB 0.752 41.537 40.800 -0.024 0.000 1.037 96 D HN 0.282 8.636 8.370 -0.027 0.000 0.506 97 E N 0.034 120.204 120.200 -0.051 0.000 2.244 97 E HA 0.155 nan 4.350 nan 0.000 0.266 97 E C -0.999 175.560 176.600 -0.069 0.000 0.914 97 E CA -1.428 54.943 56.400 -0.048 0.000 0.794 97 E CB 1.917 31.600 29.700 -0.028 0.000 1.210 97 E HN -0.390 7.879 8.360 -0.054 0.059 0.414 98 M N -1.394 118.189 119.600 -0.028 0.000 2.248 98 M HA 0.180 nan 4.480 nan 0.000 0.337 98 M C -0.561 175.697 176.300 -0.070 0.000 1.121 98 M CA 0.642 55.935 55.300 -0.012 0.000 1.155 98 M CB 0.778 33.509 32.600 0.218 0.000 1.514 98 M HN -0.020 8.267 8.290 -0.006 0.000 0.452 99 V N 3.638 123.427 119.914 -0.209 0.000 2.459 99 V HA 0.322 nan 4.120 nan 0.000 0.295 99 V C -1.059 175.022 176.094 -0.021 0.000 1.029 99 V CA -0.587 61.613 62.300 -0.165 0.000 0.874 99 V CB 1.284 32.900 31.823 -0.345 0.000 0.985 99 V HN 0.731 8.703 8.190 -0.362 0.000 0.438 100 T N 7.803 122.386 114.554 0.048 0.000 2.812 100 T HA 0.504 nan 4.350 nan 0.000 0.282 100 T C -0.988 173.755 174.700 0.072 0.000 0.990 100 T CA -0.711 61.450 62.100 0.101 0.000 0.960 100 T CB 1.186 70.127 68.868 0.121 0.000 0.948 100 T HN 0.185 8.442 8.240 0.029 0.000 0.438 101 V N 8.314 128.282 119.914 0.091 0.000 2.357 101 V HA 0.400 nan 4.120 nan 0.000 0.284 101 V C -1.592 174.527 176.094 0.041 0.000 1.018 101 V CA -1.140 61.194 62.300 0.058 0.000 0.841 101 V CB 1.130 32.997 31.823 0.074 0.000 0.991 101 V HN 1.129 9.393 8.190 0.123 0.000 0.437 102 R N 4.504 124.998 120.500 -0.010 0.000 2.787 102 R HA 0.482 nan 4.340 nan 0.000 0.271 102 R C -0.511 175.773 176.300 -0.028 0.000 0.993 102 R CA -1.367 54.711 56.100 -0.036 0.000 0.993 102 R CB 1.902 32.109 30.300 -0.154 0.000 1.155 102 R HN 0.294 8.548 8.270 -0.027 0.000 0.486 103 D N -2.523 117.872 120.400 -0.009 0.000 2.723 103 D HA -0.352 nan 4.640 nan 0.000 0.236 103 D C -0.243 176.062 176.300 0.008 0.000 1.138 103 D CA 1.592 55.594 54.000 0.004 0.000 0.676 103 D CB -1.463 39.340 40.800 0.005 0.000 1.069 103 D HN 0.158 8.527 8.370 -0.001 0.000 0.430 104 I N -0.224 120.355 120.570 0.015 0.000 2.517 104 I HA -0.119 nan 4.170 nan 0.000 0.285 104 I C 0.341 176.466 176.117 0.013 0.000 1.106 104 I CA 0.394 61.703 61.300 0.016 0.000 1.402 104 I CB 0.426 38.441 38.000 0.026 0.000 1.399 104 I HN 0.177 8.399 8.210 0.020 0.000 0.535 105 T N 9.538 124.097 114.554 0.008 0.000 2.867 105 T HA 0.019 nan 4.350 nan 0.000 0.297 105 T C -0.914 173.789 174.700 0.005 0.000 0.989 105 T CA 1.249 63.351 62.100 0.005 0.000 1.159 105 T CB -0.339 68.529 68.868 0.000 0.000 0.928 105 T HN 0.405 8.650 8.240 0.007 0.000 0.538 106 L N 8.309 129.534 121.223 0.003 0.000 2.441 106 L HA 0.513 nan 4.340 nan 0.000 0.270 106 L C -2.395 174.468 176.870 -0.010 0.000 0.973 106 L CA -0.275 54.566 54.840 0.001 0.000 0.842 106 L CB 3.594 45.660 42.059 0.011 0.000 1.239 106 L HN 0.296 8.527 8.230 0.002 0.000 0.406 107 T N 2.642 117.183 114.554 -0.021 0.000 2.809 107 T HA 0.584 nan 4.350 nan 0.000 0.284 107 T C -1.277 173.394 174.700 -0.048 0.000 0.992 107 T CA -1.862 60.218 62.100 -0.035 0.000 0.957 107 T CB 1.032 69.873 68.868 -0.044 0.000 0.942 107 T HN 0.131 8.357 8.240 -0.022 0.000 0.439 108 S N 3.353 119.023 115.700 -0.049 0.000 2.811 108 S HA 0.682 nan 4.470 nan 0.000 0.311 108 S C -1.992 172.579 174.600 -0.050 0.000 1.152 108 S CA -1.995 56.176 58.200 -0.048 0.000 0.864 108 S CB 2.346 65.531 63.200 -0.024 0.000 1.226 108 S HN 0.692 8.974 8.310 -0.046 0.000 0.541 109 T N 2.833 117.371 114.554 -0.027 0.000 2.848 109 T HA 0.583 nan 4.350 nan 0.000 0.285 109 T C -1.272 173.461 174.700 0.055 0.000 0.995 109 T CA -0.535 61.559 62.100 -0.009 0.000 0.970 109 T CB 2.511 71.344 68.868 -0.058 0.000 0.976 109 T HN -0.103 8.130 8.240 -0.011 0.000 0.441 110 S N 4.947 120.731 115.700 0.141 0.000 2.528 110 S HA 0.190 nan 4.470 nan 0.000 0.277 110 S C 1.166 175.928 174.600 0.270 0.000 1.297 110 S CA -1.097 57.252 58.200 0.247 0.000 1.052 110 S CB 0.536 63.953 63.200 0.362 0.000 0.917 110 S HN 0.811 9.212 8.310 0.151 0.000 0.492 111 E N 6.567 126.906 120.200 0.231 0.000 2.347 111 E HA -0.262 nan 4.350 nan 0.000 0.196 111 E C 0.951 177.641 176.600 0.149 0.000 1.008 111 E CA 2.276 58.793 56.400 0.195 0.000 0.852 111 E CB -0.252 29.453 29.700 0.009 0.000 0.783 111 E HN 0.420 8.917 8.360 0.229 0.000 0.505 112 H N -2.363 116.771 119.070 0.105 0.000 2.428 112 H HA -0.088 nan 4.556 nan 0.000 0.296 112 H C 0.768 175.897 175.328 -0.332 0.000 1.062 112 H CA 2.496 58.470 56.048 -0.122 0.000 1.350 112 H CB 0.565 30.231 29.762 -0.161 0.000 1.403 112 H HN 0.153 8.634 8.280 0.421 0.052 0.533 113 H N -4.131 115.125 119.070 0.310 0.000 3.398 113 H HA 0.099 nan 4.556 nan 0.000 0.260 113 H C -0.390 175.150 175.328 0.353 0.000 1.189 113 H CA -0.912 55.277 56.048 0.235 0.000 1.145 113 H CB 2.480 32.357 29.762 0.193 0.000 1.599 113 H HN -0.827 7.696 8.280 0.405 0.000 0.615 114 F N -1.818 118.243 119.950 0.185 0.000 3.074 114 F HA -0.325 nan 4.527 nan 0.000 0.287 114 F C -1.056 174.843 175.800 0.165 0.000 0.932 114 F CA 1.122 59.219 58.000 0.162 0.000 0.995 114 F CB -2.625 36.455 39.000 0.133 0.000 0.966 114 F HN -0.224 8.491 8.300 0.691 0.000 0.721 115 V N -2.442 117.655 119.914 0.305 0.000 2.815 115 V HA 0.221 nan 4.120 nan 0.000 0.314 115 V C -0.765 175.418 176.094 0.148 0.000 1.064 115 V CA -1.655 60.770 62.300 0.208 0.000 0.952 115 V CB 3.552 35.512 31.823 0.228 0.000 1.020 115 V HN -0.820 7.573 8.190 0.339 0.000 0.439 116 T N 6.371 120.975 114.554 0.082 0.000 2.933 116 T HA 0.015 nan 4.350 nan 0.000 0.306 116 T C -0.614 174.184 174.700 0.164 0.000 1.045 116 T CA 2.136 64.264 62.100 0.047 0.000 1.143 116 T CB -0.375 68.418 68.868 -0.124 0.000 1.003 116 T HN 0.290 8.555 8.240 0.042 0.000 0.540 117 I N 6.792 127.390 120.570 0.047 0.000 2.410 117 I HA 0.402 nan 4.170 nan 0.000 0.286 117 I C -2.437 173.669 176.117 -0.017 0.000 1.009 117 I CA -0.697 60.559 61.300 -0.073 0.000 1.111 117 I CB 2.273 40.146 38.000 -0.212 0.000 1.262 117 I HN 0.611 8.822 8.210 0.002 0.000 0.443 118 D N 8.165 128.591 120.400 0.043 0.000 2.391 118 D HA 0.778 nan 4.640 nan 0.000 0.245 118 D C -1.725 174.577 176.300 0.003 0.000 1.069 118 D CA -1.796 52.236 54.000 0.053 0.000 0.831 118 D CB 3.028 43.926 40.800 0.164 0.000 1.204 118 D HN 0.300 8.700 8.370 0.051 0.000 0.503 119 G N 3.158 111.954 108.800 -0.008 0.000 2.706 119 G HA2 0.676 nan 3.960 nan 0.000 0.307 119 G HA3 0.676 nan 3.960 nan 0.000 0.307 119 G C -2.920 171.978 174.900 -0.003 0.000 1.307 119 G CA 0.243 45.337 45.100 -0.012 0.000 0.790 119 G HN 0.720 9.007 8.290 -0.006 0.000 0.503 120 K N -1.879 118.521 120.400 -0.000 0.000 2.501 120 K HA 0.744 nan 4.320 nan 0.000 0.252 120 K C -2.235 174.376 176.600 0.017 0.000 0.934 120 K CA -1.105 55.187 56.287 0.007 0.000 0.797 120 K CB 4.943 37.444 32.500 0.002 0.000 1.270 120 K HN 0.564 8.812 8.250 -0.002 0.000 0.431 121 A N 2.710 125.546 122.820 0.027 0.000 2.320 121 A HA 0.887 nan 4.320 nan 0.000 0.334 121 A C -1.774 175.841 177.584 0.052 0.000 1.147 121 A CA -2.056 50.007 52.037 0.043 0.000 0.820 121 A CB 2.920 21.948 19.000 0.047 0.000 1.218 121 A HN 0.796 8.854 8.150 0.024 0.106 0.482 122 T N 3.462 118.066 114.554 0.082 0.000 2.864 122 T HA 0.583 nan 4.350 nan 0.000 0.299 122 T C -1.661 173.158 174.700 0.198 0.000 1.011 122 T CA -0.074 62.094 62.100 0.114 0.000 0.975 122 T CB 1.018 69.932 68.868 0.077 0.000 0.962 122 T HN 0.386 8.683 8.240 0.094 0.000 0.448 123 V N 6.988 126.990 119.914 0.148 0.000 2.555 123 V HA 0.940 nan 4.120 nan 0.000 0.302 123 V C -2.312 173.849 176.094 0.112 0.000 1.038 123 V CA -1.799 60.554 62.300 0.090 0.000 0.887 123 V CB 2.894 34.747 31.823 0.050 0.000 0.991 123 V HN 0.876 9.138 8.190 0.120 0.000 0.434 124 A N 5.569 128.362 122.820 -0.044 0.000 2.515 124 A HA 1.117 nan 4.320 nan 0.000 0.298 124 A C -2.994 174.545 177.584 -0.074 0.000 1.059 124 A CA -1.254 50.775 52.037 -0.013 0.000 0.698 124 A CB 3.521 22.526 19.000 0.007 0.000 1.289 124 A HN 0.523 8.519 8.150 -0.257 0.000 0.404 125 Y N -2.987 117.312 120.300 -0.002 0.000 2.609 125 Y HA 0.822 nan 4.550 nan 0.000 0.336 125 Y C -3.029 173.007 175.900 0.226 0.000 1.129 125 Y CA -2.275 55.902 58.100 0.128 0.000 1.040 125 Y CB 2.819 41.306 38.460 0.045 0.000 1.310 125 Y HN 0.680 9.012 8.280 0.087 0.000 0.460 126 I N 1.982 122.685 120.570 0.221 0.000 2.328 126 I HA 0.266 nan 4.170 nan 0.000 0.287 126 I C -2.171 173.983 176.117 0.061 0.000 1.012 126 I CA -3.024 58.280 61.300 0.007 0.000 1.195 126 I CB 0.281 38.283 38.000 0.003 0.000 1.350 126 I HN -0.386 8.088 8.210 0.440 0.000 0.464 127 P HA -0.130 nan 4.420 nan 0.000 0.264 127 P C -2.098 175.259 177.300 0.095 0.000 1.183 127 P CA 0.113 63.278 63.100 0.109 0.000 0.763 127 P CB 0.443 32.153 31.700 0.015 0.000 0.807 128 K N 5.316 125.790 120.400 0.123 0.000 3.784 128 K HA 0.009 nan 4.320 nan 0.000 0.226 128 K C 0.316 176.953 176.600 0.062 0.000 1.180 128 K CA 0.523 56.854 56.287 0.074 0.000 1.557 128 K CB 1.232 33.775 32.500 0.071 0.000 2.225 128 K HN 0.268 8.622 8.250 0.174 0.000 0.479 129 D N -2.115 118.321 120.400 0.059 0.000 2.249 129 D HA 0.146 nan 4.640 nan 0.000 0.205 129 D C -0.897 175.436 176.300 0.055 0.000 0.962 129 D CA 1.779 55.807 54.000 0.047 0.000 0.860 129 D CB 1.316 42.138 40.800 0.035 0.000 0.955 129 D HN 0.299 8.705 8.370 0.061 0.000 0.505 130 S N -4.386 111.360 115.700 0.076 0.000 2.595 130 S HA 0.681 nan 4.470 nan 0.000 0.281 130 S C -1.371 173.313 174.600 0.140 0.000 1.117 130 S CA -1.237 57.013 58.200 0.083 0.000 0.873 130 S CB 3.385 66.619 63.200 0.058 0.000 1.108 130 S HN -0.581 7.783 8.310 0.089 0.000 0.477 131 V N 0.414 120.409 119.914 0.134 0.000 2.417 131 V HA 0.499 nan 4.120 nan 0.000 0.291 131 V C -1.227 174.955 176.094 0.146 0.000 1.024 131 V CA -1.075 61.347 62.300 0.203 0.000 0.861 131 V CB 1.745 33.651 31.823 0.139 0.000 0.985 131 V HN 0.682 8.928 8.190 0.095 0.000 0.436 132 I N 7.341 127.999 120.570 0.147 0.000 2.612 132 I HA 0.354 nan 4.170 nan 0.000 0.295 132 I C -0.283 175.872 176.117 0.065 0.000 1.011 132 I CA -1.129 60.190 61.300 0.033 0.000 1.326 132 I CB 2.536 40.469 38.000 -0.112 0.000 1.427 132 I HN -0.008 8.372 8.210 0.284 0.000 0.537 133 G N 5.326 114.145 108.800 0.031 0.000 2.365 133 G HA2 -0.034 nan 3.960 nan 0.000 0.249 133 G HA3 -0.034 nan 3.960 nan 0.000 0.249 133 G C 0.864 175.783 174.900 0.033 0.000 1.288 133 G CA -0.436 44.683 45.100 0.032 0.000 0.887 133 G HN -0.104 8.196 8.290 0.015 0.000 0.524 134 L N 3.613 124.865 121.223 0.048 0.000 1.997 134 L HA -0.586 nan 4.340 nan 0.000 0.216 134 L C 1.805 178.690 176.870 0.025 0.000 1.074 134 L CA 3.296 58.166 54.840 0.050 0.000 0.763 134 L CB -0.262 41.825 42.059 0.047 0.000 0.890 134 L HN 0.393 8.653 8.230 0.051 0.000 0.434 135 S N -2.653 113.052 115.700 0.010 0.000 2.419 135 S HA -0.308 nan 4.470 nan 0.000 0.235 135 S C 1.434 176.021 174.600 -0.021 0.000 1.019 135 S CA 2.951 61.148 58.200 -0.005 0.000 0.982 135 S CB -0.869 62.324 63.200 -0.010 0.000 0.789 135 S HN -0.025 8.292 8.310 0.011 0.000 0.490 136 K N 1.514 121.897 120.400 -0.028 0.000 2.147 136 K HA -0.249 nan 4.320 nan 0.000 0.205 136 K C 2.208 178.775 176.600 -0.055 0.000 1.049 136 K CA 2.049 58.302 56.287 -0.057 0.000 0.936 136 K CB -0.914 31.554 32.500 -0.054 0.000 0.722 136 K HN -0.420 7.688 8.250 -0.015 0.132 0.446 137 I N -0.149 120.404 120.570 -0.028 0.000 2.179 137 I HA -0.563 nan 4.170 nan 0.000 0.242 137 I C 1.502 177.620 176.117 0.002 0.000 1.088 137 I CA 3.888 65.180 61.300 -0.013 0.000 1.357 137 I CB -0.538 37.468 38.000 0.010 0.000 1.051 137 I HN -0.320 7.865 8.210 -0.015 0.016 0.409 138 N N -0.362 118.339 118.700 0.001 0.000 2.084 138 N HA -0.363 nan 4.740 nan 0.000 0.190 138 N C 2.323 177.829 175.510 -0.007 0.000 1.030 138 N CA 3.789 56.842 53.050 0.004 0.000 0.849 138 N CB -0.222 38.264 38.487 -0.001 0.000 1.012 138 N HN -0.768 7.612 8.380 0.000 0.000 0.423 139 R N -0.222 120.254 120.500 -0.039 0.000 2.083 139 R HA -0.323 nan 4.340 nan 0.000 0.237 139 R C 2.524 178.773 176.300 -0.085 0.000 1.137 139 R CA 3.473 59.526 56.100 -0.077 0.000 0.951 139 R CB -0.167 30.056 30.300 -0.129 0.000 0.851 139 R HN 0.116 8.360 8.270 -0.042 0.000 0.434 140 I N -0.466 120.050 120.570 -0.090 0.000 2.226 140 I HA -0.475 nan 4.170 nan 0.000 0.245 140 I C 1.826 178.077 176.117 0.223 0.000 1.100 140 I CA 4.219 65.512 61.300 -0.012 0.000 1.374 140 I CB -0.296 37.733 38.000 0.049 0.000 1.057 140 I HN 0.181 8.337 8.210 -0.089 0.000 0.413 141 V N 0.078 120.083 119.914 0.151 0.000 2.255 141 V HA -0.579 nan 4.120 nan 0.000 0.247 141 V C 1.968 178.148 176.094 0.143 0.000 1.051 141 V CA 4.625 67.023 62.300 0.164 0.000 1.018 141 V CB -0.920 30.953 31.823 0.084 0.000 0.641 141 V HN -0.147 8.093 8.190 0.083 0.000 0.445 142 Q N -0.410 119.433 119.800 0.072 0.000 2.135 142 Q HA -0.400 nan 4.340 nan 0.000 0.204 142 Q C 2.067 178.077 176.000 0.018 0.000 0.981 142 Q CA 3.197 59.018 55.803 0.030 0.000 0.856 142 Q CB -0.006 28.733 28.738 0.002 0.000 0.902 142 Q HN -0.250 8.051 8.270 0.052 0.000 0.425 143 F N 1.410 121.271 119.950 -0.149 0.000 2.025 143 F HA -0.423 nan 4.527 nan 0.000 0.297 143 F C 2.108 177.733 175.800 -0.291 0.000 1.132 143 F CA 3.605 61.423 58.000 -0.303 0.000 1.191 143 F CB -0.006 38.669 39.000 -0.542 0.000 0.963 143 F HN -0.104 8.186 8.300 0.120 0.082 0.481 144 F N -3.066 116.838 119.950 -0.076 0.000 2.365 144 F HA -0.346 nan 4.527 nan 0.000 0.300 144 F C 0.783 176.499 175.800 -0.140 0.000 1.090 144 F CA 2.818 60.721 58.000 -0.160 0.000 1.408 144 F CB -0.596 38.431 39.000 0.044 0.000 1.060 144 F HN -0.454 7.979 8.300 0.220 0.000 0.534 145 A N -3.223 119.627 122.820 0.050 0.000 2.014 145 A HA -0.123 nan 4.320 nan 0.000 0.218 145 A C 1.218 178.768 177.584 -0.057 0.000 1.163 145 A CA 1.518 53.562 52.037 0.010 0.000 0.652 145 A CB 0.067 19.075 19.000 0.012 0.000 0.808 145 A HN -0.371 7.698 8.150 0.075 0.126 0.449 146 Q N -1.528 118.193 119.800 -0.133 0.000 3.254 146 Q HA -0.035 nan 4.340 nan 0.000 0.315 146 Q C -1.432 174.502 176.000 -0.109 0.000 1.405 146 Q CA -0.786 54.929 55.803 -0.147 0.000 0.966 146 Q CB -2.060 26.567 28.738 -0.185 0.000 1.706 146 Q HN -0.400 7.643 8.270 -0.171 0.124 0.525 147 R N -0.921 119.576 120.500 -0.005 0.000 2.712 147 R HA 0.276 nan 4.340 nan 0.000 0.272 147 R C -3.195 173.116 176.300 0.019 0.000 1.032 147 R CA -2.522 53.590 56.100 0.019 0.000 0.874 147 R CB 2.376 32.612 30.300 -0.106 0.000 1.256 147 R HN -0.364 7.842 8.270 -0.006 0.060 0.468 148 P HA -0.013 nan 4.420 nan 0.000 0.275 148 P C -1.756 175.503 177.300 -0.069 0.000 1.276 148 P CA -0.036 62.923 63.100 -0.236 0.000 0.782 148 P CB 0.301 31.711 31.700 -0.483 0.000 0.851 149 Q N 4.320 124.129 119.800 0.015 0.000 2.486 149 Q HA 0.423 nan 4.340 nan 0.000 0.274 149 Q C -1.509 174.570 176.000 0.131 0.000 1.076 149 Q CA -1.899 53.941 55.803 0.061 0.000 0.872 149 Q CB 4.541 33.317 28.738 0.063 0.000 1.383 149 Q HN 0.864 9.151 8.270 0.028 0.000 0.478 150 V N 0.979 120.973 119.914 0.135 0.000 2.524 150 V HA 0.203 nan 4.120 nan 0.000 0.297 150 V C 0.296 176.474 176.094 0.139 0.000 1.035 150 V CA -0.863 61.544 62.300 0.178 0.000 0.867 150 V CB 2.208 34.130 31.823 0.164 0.000 1.004 150 V HN 0.218 8.469 8.190 0.100 0.000 0.426 151 Q N 7.684 127.591 119.800 0.178 0.000 2.156 151 Q HA -0.431 nan 4.340 nan 0.000 0.211 151 Q C 1.338 177.392 176.000 0.091 0.000 0.995 151 Q CA 3.839 59.728 55.803 0.143 0.000 0.877 151 Q CB 0.142 29.008 28.738 0.214 0.000 0.920 151 Q HN 0.672 9.094 8.270 0.254 0.000 0.416 152 E N -2.338 117.910 120.200 0.081 0.000 2.118 152 E HA -0.313 nan 4.350 nan 0.000 0.195 152 E C 2.490 179.114 176.600 0.040 0.000 0.992 152 E CA 3.454 59.886 56.400 0.053 0.000 0.804 152 E CB -0.820 28.907 29.700 0.045 0.000 0.741 152 E HN 0.476 8.878 8.360 0.093 0.014 0.458 153 R N -0.790 119.739 120.500 0.048 0.000 2.075 153 R HA -0.167 nan 4.340 nan 0.000 0.226 153 R C 2.090 178.397 176.300 0.012 0.000 1.114 153 R CA 2.635 58.754 56.100 0.031 0.000 0.972 153 R CB 0.091 30.417 30.300 0.044 0.000 0.869 153 R HN -0.288 7.901 8.270 0.067 0.121 0.437 154 L N -0.848 120.395 121.223 0.033 0.000 2.013 154 L HA -0.403 nan 4.340 nan 0.000 0.212 154 L C 1.656 178.515 176.870 -0.019 0.000 1.073 154 L CA 3.602 58.457 54.840 0.024 0.000 0.753 154 L CB -0.506 41.587 42.059 0.057 0.000 0.890 154 L HN 0.142 8.404 8.230 0.055 0.000 0.432 155 T N 0.996 115.551 114.554 0.000 0.000 2.684 155 T HA -0.389 nan 4.350 nan 0.000 0.267 155 T C 2.447 177.117 174.700 -0.051 0.000 1.036 155 T CA 4.873 66.967 62.100 -0.010 0.000 1.148 155 T CB -0.696 68.183 68.868 0.018 0.000 0.863 155 T HN -0.082 8.172 8.240 0.024 0.000 0.436 156 Q N 0.838 120.610 119.800 -0.048 0.000 2.084 156 Q HA -0.344 nan 4.340 nan 0.000 0.202 156 Q C 2.301 178.224 176.000 -0.129 0.000 0.978 156 Q CA 3.401 59.165 55.803 -0.065 0.000 0.844 156 Q CB -0.759 27.956 28.738 -0.037 0.000 0.898 156 Q HN -0.549 7.706 8.270 -0.025 0.000 0.426 157 Q N -0.097 119.588 119.800 -0.191 0.000 2.030 157 Q HA -0.325 nan 4.340 nan 0.000 0.204 157 Q C 2.579 178.233 176.000 -0.577 0.000 0.986 157 Q CA 3.291 58.851 55.803 -0.405 0.000 0.843 157 Q CB -0.045 28.387 28.738 -0.511 0.000 0.904 157 Q HN 0.106 8.294 8.270 -0.136 0.000 0.420 158 I N -0.470 119.825 120.570 -0.459 0.000 2.163 158 I HA -0.534 nan 4.170 nan 0.000 0.243 158 I C 1.949 177.971 176.117 -0.157 0.000 1.085 158 I CA 3.647 64.784 61.300 -0.271 0.000 1.347 158 I CB -0.386 37.563 38.000 -0.084 0.000 1.044 158 I HN -0.306 7.702 8.210 -0.337 0.000 0.408 159 L N -0.198 120.944 121.223 -0.134 0.000 1.971 159 L HA -0.401 nan 4.340 nan 0.000 0.215 159 L C 1.658 178.478 176.870 -0.083 0.000 1.072 159 L CA 3.707 58.486 54.840 -0.100 0.000 0.758 159 L CB -0.329 41.678 42.059 -0.086 0.000 0.889 159 L HN -0.376 7.774 8.230 -0.134 0.000 0.433 160 I N -1.892 118.622 120.570 -0.092 0.000 2.179 160 I HA -0.663 nan 4.170 nan 0.000 0.242 160 I C 1.678 177.780 176.117 -0.024 0.000 1.088 160 I CA 4.288 65.553 61.300 -0.058 0.000 1.357 160 I CB -0.645 37.320 38.000 -0.059 0.000 1.051 160 I HN -0.196 7.944 8.210 -0.118 0.000 0.409 161 A N 0.025 122.827 122.820 -0.031 0.000 1.917 161 A HA -0.347 nan 4.320 nan 0.000 0.219 161 A C 2.024 179.671 177.584 0.106 0.000 1.182 161 A CA 3.394 55.507 52.037 0.127 0.000 0.633 161 A CB -0.927 18.242 19.000 0.282 0.000 0.819 161 A HN 0.206 8.271 8.150 -0.143 0.000 0.448 162 L N -2.461 118.779 121.223 0.028 0.000 2.027 162 L HA -0.498 nan 4.340 nan 0.000 0.206 162 L C 2.372 179.219 176.870 -0.039 0.000 1.074 162 L CA 3.107 57.932 54.840 -0.025 0.000 0.745 162 L CB -0.348 41.662 42.059 -0.082 0.000 0.898 162 L HN -0.076 8.150 8.230 -0.006 0.000 0.433 163 Q N -1.488 118.296 119.800 -0.026 0.000 2.112 163 Q HA -0.464 nan 4.340 nan 0.000 0.206 163 Q C 2.829 178.829 176.000 -0.002 0.000 0.987 163 Q CA 3.685 59.482 55.803 -0.010 0.000 0.858 163 Q CB -0.219 28.516 28.738 -0.006 0.000 0.905 163 Q HN 0.185 8.436 8.270 -0.032 0.000 0.420 164 T N 2.304 116.862 114.554 0.006 0.000 2.643 164 T HA -0.218 nan 4.350 nan 0.000 0.264 164 T C 2.396 177.104 174.700 0.013 0.000 1.045 164 T CA 4.360 66.466 62.100 0.010 0.000 1.155 164 T CB -0.444 68.435 68.868 0.017 0.000 0.863 164 T HN -0.051 8.193 8.240 0.009 0.001 0.420 165 L N -0.553 120.686 121.223 0.028 0.000 2.083 165 L HA -0.297 nan 4.340 nan 0.000 0.209 165 L C 1.521 178.388 176.870 -0.005 0.000 1.083 165 L CA 2.772 57.627 54.840 0.026 0.000 0.752 165 L CB -0.117 41.980 42.059 0.062 0.000 0.899 165 L HN -0.362 7.896 8.230 0.046 0.000 0.433 166 L N -6.233 114.969 121.223 -0.035 0.000 2.418 166 L HA -0.088 nan 4.340 nan 0.000 0.218 166 L C 1.406 178.283 176.870 0.011 0.000 1.125 166 L CA 0.616 55.431 54.840 -0.041 0.000 0.835 166 L CB 0.300 42.290 42.059 -0.115 0.000 0.953 166 L HN 0.128 8.332 8.230 -0.042 0.000 0.454 167 G N -0.669 108.138 108.800 0.012 0.000 2.246 167 G HA2 -0.437 nan 3.960 nan 0.000 0.273 167 G HA3 -0.437 nan 3.960 nan 0.000 0.273 167 G C -1.440 173.481 174.900 0.034 0.000 1.055 167 G CA 0.663 45.775 45.100 0.021 0.000 0.851 167 G HN -0.244 8.016 8.290 0.004 0.032 0.500 168 T N -1.870 112.709 114.554 0.042 0.000 2.932 168 T HA 0.200 nan 4.350 nan 0.000 0.318 168 T C -2.299 172.436 174.700 0.059 0.000 1.265 168 T CA -1.026 61.110 62.100 0.061 0.000 1.036 168 T CB 2.914 71.847 68.868 0.108 0.000 1.209 168 T HN -0.700 7.558 8.240 0.030 0.000 0.484 169 N N -0.623 118.112 118.700 0.058 0.000 2.353 169 N HA -0.042 nan 4.740 nan 0.000 0.185 169 N C -0.348 175.227 175.510 0.108 0.000 1.098 169 N CA 0.375 53.460 53.050 0.058 0.000 0.872 169 N CB 0.411 38.921 38.487 0.039 0.000 0.970 169 N HN 0.345 8.756 8.380 0.051 0.000 0.467 170 N N 0.666 119.456 118.700 0.150 0.000 2.819 170 N HA -0.012 nan 4.740 nan 0.000 0.284 170 N C -2.174 173.598 175.510 0.436 0.000 1.196 170 N CA 0.280 53.504 53.050 0.290 0.000 1.114 170 N CB -1.082 37.503 38.487 0.164 0.000 1.437 170 N HN -0.131 8.263 8.380 0.121 0.058 0.518 171 V N 0.783 120.844 119.914 0.245 0.000 2.925 171 V HA 0.755 nan 4.120 nan 0.000 0.311 171 V C -2.478 173.346 176.094 -0.450 0.000 1.104 171 V CA -1.074 61.178 62.300 -0.081 0.000 0.954 171 V CB 4.448 36.240 31.823 -0.052 0.000 1.022 171 V HN -0.143 8.146 8.190 0.222 0.034 0.427 172 A N 4.502 126.794 122.820 -0.880 0.000 2.455 172 A HA 0.930 nan 4.320 nan 0.000 0.300 172 A C -2.705 174.478 177.584 -0.668 0.000 1.040 172 A CA -1.193 50.216 52.037 -1.047 0.000 0.697 172 A CB 3.285 20.959 19.000 -2.209 0.000 1.265 172 A HN 0.663 8.323 8.150 -0.817 0.000 0.407 173 V N 1.843 121.583 119.914 -0.291 0.000 2.638 173 V HA 0.722 nan 4.120 nan 0.000 0.306 173 V C -2.001 174.168 176.094 0.124 0.000 1.052 173 V CA -1.080 61.199 62.300 -0.035 0.000 0.885 173 V CB 3.250 35.047 31.823 -0.043 0.000 0.999 173 V HN 0.720 8.760 8.190 -0.249 0.000 0.424 174 S N 4.296 120.129 115.700 0.221 0.000 2.557 174 S HA 0.916 nan 4.470 nan 0.000 0.291 174 S C -2.063 172.597 174.600 0.101 0.000 1.116 174 S CA -1.618 56.690 58.200 0.180 0.000 0.992 174 S CB 2.238 65.554 63.200 0.194 0.000 1.028 174 S HN 0.385 8.835 8.310 0.234 0.000 0.484 175 I N 5.469 126.081 120.570 0.071 0.000 2.498 175 I HA 0.482 nan 4.170 nan 0.000 0.290 175 I C -2.715 173.428 176.117 0.042 0.000 1.032 175 I CA -0.681 60.650 61.300 0.051 0.000 1.073 175 I CB 3.896 41.926 38.000 0.050 0.000 1.251 175 I HN 1.071 9.325 8.210 0.073 0.000 0.426 176 D N 7.024 127.439 120.400 0.025 0.000 2.408 176 D HA 0.725 nan 4.640 nan 0.000 0.243 176 D C -2.537 173.769 176.300 0.010 0.000 1.075 176 D CA -1.313 52.696 54.000 0.015 0.000 0.832 176 D CB 3.417 44.212 40.800 -0.009 0.000 1.162 176 D HN 0.213 8.595 8.370 0.021 0.000 0.515 177 A N 3.682 126.518 122.820 0.027 0.000 2.587 177 A HA 0.871 nan 4.320 nan 0.000 0.293 177 A C -2.637 174.962 177.584 0.024 0.000 1.087 177 A CA -0.919 51.115 52.037 -0.005 0.000 0.692 177 A CB 4.260 23.221 19.000 -0.065 0.000 1.291 177 A HN 0.893 9.075 8.150 0.054 0.000 0.407 178 V N 0.517 120.405 119.914 -0.043 0.000 2.398 178 V HA 0.358 nan 4.120 nan 0.000 0.286 178 V C -1.145 174.874 176.094 -0.125 0.000 1.026 178 V CA -1.014 61.247 62.300 -0.065 0.000 0.868 178 V CB 1.521 33.243 31.823 -0.168 0.000 0.982 178 V HN 0.565 8.611 8.190 -0.063 0.106 0.443 179 H N 7.016 126.017 119.070 -0.115 0.000 2.594 179 H HA 0.381 nan 4.556 nan 0.000 0.304 179 H C 0.727 175.990 175.328 -0.107 0.000 1.068 179 H CA -0.779 55.247 56.048 -0.036 0.000 1.308 179 H CB 0.888 30.650 29.762 0.000 0.000 1.409 179 H HN 0.449 8.845 8.280 0.192 0.000 0.460 180 Y N 4.952 125.299 120.300 0.078 0.000 2.574 180 Y HA -0.254 nan 4.550 nan 0.000 0.294 180 Y C 1.317 177.240 175.900 0.038 0.000 1.142 180 Y CA 3.643 61.772 58.100 0.047 0.000 1.314 180 Y CB -0.288 38.187 38.460 0.026 0.000 0.991 180 Y HN 0.748 9.239 8.280 0.351 0.000 0.555 181 C N -4.860 114.541 119.300 0.168 0.000 2.551 181 C HA 0.185 nan 4.460 nan 0.000 0.284 181 C C 0.246 175.215 174.990 -0.034 0.000 1.329 181 C CA -0.095 58.941 59.018 0.030 0.000 1.683 181 C CB -2.128 25.668 27.740 0.093 0.000 1.730 181 C HN 0.185 8.510 8.230 0.232 0.045 0.591 182 V N 1.102 121.016 119.914 0.001 0.000 3.159 182 V HA 0.065 nan 4.120 nan 0.000 0.234 182 V C 1.108 177.171 176.094 -0.051 0.000 1.313 182 V CA 2.168 64.446 62.300 -0.036 0.000 1.271 182 V CB 1.082 32.883 31.823 -0.037 0.000 1.053 182 V HN -0.204 7.807 8.190 0.024 0.193 0.476 183 K N 0.989 121.342 120.400 -0.080 0.000 2.044 183 K HA -0.146 nan 4.320 nan 0.000 0.204 183 K C 1.435 178.022 176.600 -0.021 0.000 1.045 183 K CA 3.162 59.385 56.287 -0.106 0.000 0.951 183 K CB 0.355 32.676 32.500 -0.299 0.000 0.738 183 K HN 0.017 8.213 8.250 -0.090 0.000 0.443 184 A N -2.634 120.222 122.820 0.060 0.000 2.168 184 A HA -0.084 nan 4.320 nan 0.000 0.215 184 A C -0.916 176.697 177.584 0.049 0.000 1.152 184 A CA 1.350 53.455 52.037 0.113 0.000 0.716 184 A CB 0.513 19.648 19.000 0.224 0.000 0.794 184 A HN -0.107 7.973 8.150 0.079 0.117 0.465 185 R N -6.294 114.211 120.500 0.008 0.000 2.752 185 R HA 0.008 nan 4.340 nan 0.000 0.277 185 R C -0.705 175.568 176.300 -0.046 0.000 1.024 185 R CA -0.266 55.823 56.100 -0.018 0.000 0.866 185 R CB 1.585 31.869 30.300 -0.026 0.000 1.278 185 R HN -0.842 7.381 8.270 -0.003 0.046 0.473 186 G N 2.096 110.870 108.800 -0.043 0.000 2.559 186 G HA2 -0.348 nan 3.960 nan 0.000 0.282 186 G HA3 -0.348 nan 3.960 nan 0.000 0.282 186 G C -0.377 174.507 174.900 -0.026 0.000 1.177 186 G CA 0.990 46.066 45.100 -0.041 0.000 0.960 186 G HN 0.273 8.545 8.290 -0.030 0.000 0.540 187 I N 4.751 125.304 120.570 -0.030 0.000 2.928 187 I HA -0.113 nan 4.170 nan 0.000 0.266 187 I C -0.572 175.531 176.117 -0.023 0.000 1.234 187 I CA -0.431 60.855 61.300 -0.023 0.000 1.483 187 I CB 0.271 38.255 38.000 -0.026 0.000 1.097 187 I HN 0.140 8.327 8.210 -0.038 0.000 0.455 188 R N -1.413 119.071 120.500 -0.026 0.000 3.188 188 R HA -0.329 nan 4.340 nan 0.000 0.247 188 R C -1.178 175.106 176.300 -0.027 0.000 0.918 188 R CA 0.526 56.613 56.100 -0.022 0.000 0.629 188 R CB -2.473 27.821 30.300 -0.011 0.000 1.087 188 R HN -0.656 7.559 8.270 -0.031 0.035 0.462 189 D N -0.424 119.954 120.400 -0.038 0.000 2.393 189 D HA 0.133 nan 4.640 nan 0.000 0.232 189 D C -0.021 176.248 176.300 -0.052 0.000 1.192 189 D CA -0.535 53.442 54.000 -0.039 0.000 0.882 189 D CB 0.712 41.487 40.800 -0.041 0.000 1.038 189 D HN -0.383 7.961 8.370 -0.042 0.000 0.499 190 A N 5.413 128.208 122.820 -0.042 0.000 2.119 190 A HA -0.064 nan 4.320 nan 0.000 0.217 190 A C 0.753 178.307 177.584 -0.050 0.000 1.153 190 A CA 2.313 54.321 52.037 -0.047 0.000 0.692 190 A CB 0.171 19.157 19.000 -0.024 0.000 0.799 190 A HN 0.308 8.440 8.150 -0.030 0.000 0.458 191 T N -5.199 109.331 114.554 -0.040 0.000 3.034 191 T HA 0.140 nan 4.350 nan 0.000 0.248 191 T C 0.940 175.618 174.700 -0.037 0.000 1.040 191 T CA -0.341 61.739 62.100 -0.034 0.000 1.107 191 T CB 0.261 69.117 68.868 -0.020 0.000 0.932 191 T HN -0.398 8.005 8.240 -0.036 -0.184 0.474 192 S N 5.460 121.136 115.700 -0.039 0.000 2.573 192 S HA -0.130 nan 4.470 nan 0.000 0.277 192 S C -0.383 174.196 174.600 -0.034 0.000 1.346 192 S CA 0.785 58.964 58.200 -0.035 0.000 1.034 192 S CB 0.798 63.976 63.200 -0.036 0.000 0.879 192 S HN -0.316 8.286 8.310 -0.041 -0.317 0.528 193 A N 1.372 124.181 122.820 -0.018 0.000 2.572 193 A HA 0.393 nan 4.320 nan 0.000 0.295 193 A C -1.410 176.184 177.584 0.016 0.000 1.072 193 A CA -0.211 51.828 52.037 0.003 0.000 0.691 193 A CB 2.663 21.656 19.000 -0.013 0.000 1.291 193 A HN 0.022 8.161 8.150 -0.019 0.000 0.404 194 T N 3.186 117.775 114.554 0.059 0.000 2.823 194 T HA 0.340 nan 4.350 nan 0.000 0.279 194 T C -1.007 173.727 174.700 0.056 0.000 0.998 194 T CA -0.437 61.692 62.100 0.049 0.000 0.994 194 T CB 1.850 70.748 68.868 0.051 0.000 0.960 194 T HN 0.613 8.916 8.240 0.105 0.000 0.448 195 T N 6.998 121.573 114.554 0.035 0.000 2.812 195 T HA 0.661 nan 4.350 nan 0.000 0.282 195 T C -0.517 174.208 174.700 0.041 0.000 0.990 195 T CA -0.642 61.479 62.100 0.035 0.000 0.960 195 T CB 1.685 70.563 68.868 0.017 0.000 0.948 195 T HN 0.411 8.664 8.240 0.022 0.000 0.438 196 T N 1.191 115.777 114.554 0.053 0.000 2.876 196 T HA 0.548 nan 4.350 nan 0.000 0.289 196 T C -1.800 172.941 174.700 0.069 0.000 1.014 196 T CA -1.565 60.569 62.100 0.056 0.000 0.986 196 T CB 2.596 71.498 68.868 0.057 0.000 1.021 196 T HN 0.693 8.966 8.240 0.056 0.000 0.458 197 T N -1.610 112.990 114.554 0.076 0.000 2.912 197 T HA 0.769 nan 4.350 nan 0.000 0.299 197 T C -1.209 173.535 174.700 0.073 0.000 1.052 197 T CA -1.692 60.472 62.100 0.106 0.000 0.996 197 T CB 2.290 71.258 68.868 0.166 0.000 1.070 197 T HN -0.162 8.117 8.240 0.066 0.000 0.465 198 S N 3.564 119.291 115.700 0.045 0.000 2.647 198 S HA 0.441 nan 4.470 nan 0.000 0.300 198 S C -1.406 173.175 174.600 -0.033 0.000 1.129 198 S CA -0.574 57.631 58.200 0.008 0.000 1.029 198 S CB 2.050 65.242 63.200 -0.013 0.000 1.007 198 S HN 0.829 9.168 8.310 0.047 0.000 0.484 199 L N 4.430 125.650 121.223 -0.006 0.000 2.329 199 L HA 0.742 nan 4.340 nan 0.000 0.279 199 L C -0.901 175.980 176.870 0.019 0.000 1.014 199 L CA -1.039 53.789 54.840 -0.019 0.000 0.814 199 L CB 2.142 44.244 42.059 0.072 0.000 1.257 199 L HN 0.552 8.795 8.230 0.023 0.000 0.424 200 G N -0.411 108.412 108.800 0.039 0.000 2.498 200 G HA2 0.443 nan 3.960 nan 0.000 0.312 200 G HA3 0.443 nan 3.960 nan 0.000 0.312 200 G C -1.173 173.820 174.900 0.156 0.000 1.230 200 G CA -1.535 43.610 45.100 0.075 0.000 0.968 200 G HN 0.282 8.573 8.290 0.002 0.000 0.481 201 G N 1.590 110.443 108.800 0.087 0.000 2.634 201 G HA2 -0.486 nan 3.960 nan 0.000 0.309 201 G HA3 -0.486 nan 3.960 nan 0.000 0.309 201 G C 1.236 176.146 174.900 0.017 0.000 1.265 201 G CA 1.035 46.168 45.100 0.056 0.000 0.998 201 G HN -0.033 8.292 8.290 0.058 0.000 0.551 202 L N 2.336 123.515 121.223 -0.074 0.000 2.187 202 L HA -0.418 nan 4.340 nan 0.000 0.213 202 L C 2.532 179.274 176.870 -0.213 0.000 1.100 202 L CA 2.738 57.464 54.840 -0.190 0.000 0.765 202 L CB -0.180 41.684 42.059 -0.325 0.000 0.904 202 L HN 0.202 8.804 8.230 -0.068 -0.412 0.437 203 F N -3.285 116.638 119.950 -0.044 0.000 2.494 203 F HA -0.361 nan 4.527 nan 0.000 0.298 203 F C 1.235 177.020 175.800 -0.024 0.000 1.106 203 F CA 3.244 61.214 58.000 -0.050 0.000 1.452 203 F CB -0.623 38.292 39.000 -0.141 0.000 1.085 203 F HN -0.375 7.902 8.300 0.014 0.032 0.569 204 K N -2.339 118.128 120.400 0.112 0.000 2.344 204 K HA 0.029 nan 4.320 nan 0.000 0.200 204 K C 2.387 178.996 176.600 0.015 0.000 1.132 204 K CA 1.616 57.944 56.287 0.068 0.000 0.935 204 K CB 1.374 33.911 32.500 0.061 0.000 1.089 204 K HN -0.155 7.973 8.250 0.083 0.171 0.496 205 S N 0.842 116.538 115.700 -0.007 0.000 2.338 205 S HA -0.186 nan 4.470 nan 0.000 0.218 205 S C 0.730 175.300 174.600 -0.050 0.000 1.032 205 S CA 3.049 61.233 58.200 -0.027 0.000 0.999 205 S CB 0.269 63.450 63.200 -0.032 0.000 0.905 205 S HN -0.129 8.181 8.310 -0.001 0.000 0.439 206 S N 2.411 118.066 115.700 -0.074 0.000 2.422 206 S HA 0.058 nan 4.470 nan 0.000 0.283 206 S C 0.209 174.742 174.600 -0.111 0.000 1.163 206 S CA -1.154 56.992 58.200 -0.091 0.000 1.054 206 S CB 0.198 63.331 63.200 -0.113 0.000 0.967 206 S HN -0.362 7.787 8.310 -0.085 0.110 0.499 207 Q N 9.510 129.229 119.800 -0.135 0.000 2.226 207 Q HA -0.366 nan 4.340 nan 0.000 0.204 207 Q C 1.445 177.303 176.000 -0.237 0.000 0.975 207 Q CA 3.241 58.886 55.803 -0.264 0.000 0.866 207 Q CB -0.100 28.487 28.738 -0.252 0.000 0.915 207 Q HN 0.852 9.059 8.270 -0.105 0.000 0.440 208 N N -0.538 118.099 118.700 -0.106 0.000 2.039 208 N HA -0.240 nan 4.740 nan 0.000 0.193 208 N C 1.847 177.350 175.510 -0.012 0.000 1.044 208 N CA 3.313 56.342 53.050 -0.035 0.000 0.847 208 N CB -0.294 38.174 38.487 -0.031 0.000 1.030 208 N HN -0.354 7.936 8.380 -0.096 0.033 0.422 209 T N 3.527 118.044 114.554 -0.062 0.000 2.708 209 T HA -0.324 nan 4.350 nan 0.000 0.266 209 T C 1.827 176.575 174.700 0.079 0.000 1.037 209 T CA 4.312 66.364 62.100 -0.080 0.000 1.146 209 T CB -0.465 68.221 68.868 -0.303 0.000 0.865 209 T HN -0.597 7.587 8.240 -0.094 0.000 0.435 210 R N 1.478 122.015 120.500 0.062 0.000 2.112 210 R HA -0.505 nan 4.340 nan 0.000 0.242 210 R C 1.950 178.443 176.300 0.323 0.000 1.137 210 R CA 3.814 60.033 56.100 0.198 0.000 0.944 210 R CB -0.069 30.236 30.300 0.009 0.000 0.857 210 R HN 0.272 8.518 8.270 -0.040 0.000 0.435 211 H N -1.946 117.216 119.070 0.153 0.000 2.457 211 H HA -0.218 nan 4.556 nan 0.000 0.294 211 H C 2.785 178.186 175.328 0.122 0.000 1.064 211 H CA 2.282 58.401 56.048 0.118 0.000 1.330 211 H CB 0.010 29.815 29.762 0.071 0.000 1.395 211 H HN -0.086 8.202 8.280 0.014 0.000 0.541 212 E N 0.408 120.766 120.200 0.264 0.000 2.077 212 E HA -0.392 nan 4.350 nan 0.000 0.193 212 E C 2.164 178.916 176.600 0.253 0.000 0.989 212 E CA 2.888 59.414 56.400 0.209 0.000 0.800 212 E CB -0.147 29.658 29.700 0.175 0.000 0.746 212 E HN -0.490 7.908 8.360 0.236 0.104 0.452 213 F N 1.209 121.293 119.950 0.222 0.000 2.084 213 F HA -0.317 nan 4.527 nan 0.000 0.296 213 F C 1.236 177.123 175.800 0.146 0.000 1.111 213 F CA 2.936 61.063 58.000 0.212 0.000 1.224 213 F CB 0.329 39.503 39.000 0.291 0.000 0.991 213 F HN -0.375 8.230 8.300 0.510 0.000 0.471 214 L N -2.682 118.534 121.223 -0.011 0.000 2.043 214 L HA -0.526 nan 4.340 nan 0.000 0.212 214 L C 2.762 179.546 176.870 -0.143 0.000 1.075 214 L CA 2.923 57.677 54.840 -0.142 0.000 0.752 214 L CB -0.592 41.523 42.059 0.094 0.000 0.891 214 L HN -0.048 8.383 8.230 0.334 0.000 0.432 215 R N 0.087 120.563 120.500 -0.041 0.000 2.091 215 R HA -0.311 nan 4.340 nan 0.000 0.238 215 R C 1.358 177.632 176.300 -0.044 0.000 1.136 215 R CA 2.840 58.919 56.100 -0.035 0.000 0.959 215 R CB -0.131 30.178 30.300 0.015 0.000 0.856 215 R HN 0.288 8.474 8.270 0.038 0.106 0.437 216 A N -3.178 119.614 122.820 -0.047 0.000 2.121 216 A HA -0.062 nan 4.320 nan 0.000 0.218 216 A C -0.730 176.853 177.584 -0.002 0.000 1.154 216 A CA 0.970 53.017 52.037 0.017 0.000 0.679 216 A CB 0.519 19.534 19.000 0.026 0.000 0.795 216 A HN -0.480 7.558 8.150 -0.047 0.084 0.458 217 V N -1.847 117.939 119.914 -0.214 0.000 2.740 217 V HA -0.181 nan 4.120 nan 0.000 0.303 217 V C 0.098 176.174 176.094 -0.031 0.000 1.054 217 V CA 0.584 62.768 62.300 -0.193 0.000 1.106 217 V CB -0.553 31.064 31.823 -0.343 0.000 0.957 217 V HN -0.707 7.129 8.190 -0.310 0.169 0.486 218 R N 6.310 126.841 120.500 0.052 0.000 1.181 218 R HA -0.360 nan 4.340 nan 0.000 0.422 218 R C -1.979 174.373 176.300 0.087 0.000 1.335 218 R CA 0.286 56.416 56.100 0.049 0.000 1.047 218 R CB -0.412 29.863 30.300 -0.042 0.000 3.189 218 R HN 0.639 8.935 8.270 0.043 0.000 0.504 219 H N 4.900 123.958 119.070 -0.019 0.000 3.017 219 H HA 0.133 nan 4.556 nan 0.000 0.340 219 H C -1.463 173.888 175.328 0.038 0.000 1.014 219 H CA -1.139 54.934 56.048 0.042 0.000 1.341 219 H CB 2.445 32.223 29.762 0.027 0.000 1.739 219 H HN 0.380 8.742 8.280 0.137 0.000 0.506 220 H N 3.795 122.893 119.070 0.047 0.000 2.929 220 H HA -0.083 nan 4.556 nan 0.000 0.317 220 H C 0.458 175.815 175.328 0.048 0.000 1.031 220 H CA 0.741 56.808 56.048 0.032 0.000 1.466 220 H CB 0.429 30.193 29.762 0.003 0.000 1.482 220 H HN 0.330 8.822 8.280 0.354 0.000 0.561 221 N N 0.000 118.763 118.700 0.106 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.096 53.050 0.076 0.000 0.885 221 N CB 0.000 38.535 38.487 0.081 0.000 1.341 221 N HN 0.000 8.406 8.380 0.044 0.000 0.667