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 1a8r_1_C DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC ESHFVTIDGK 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 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.708 31.700 0.014 0.000 0.726 2 S N -0.570 115.144 115.700 0.022 0.000 2.761 2 S HA 0.526 4.996 4.470 0.000 0.000 0.290 2 S C -1.472 173.146 174.600 0.031 0.000 1.222 2 S CA -0.768 57.447 58.200 0.025 0.000 0.954 2 S CB -0.016 63.194 63.200 0.017 0.000 1.281 2 S HN 0.076 nan 8.310 nan 0.000 0.527 3 L N 2.818 124.059 121.223 0.029 0.000 2.467 3 L HA 0.353 4.693 4.340 0.000 0.000 0.270 3 L C 0.951 177.834 176.870 0.021 0.000 1.205 3 L CA -0.378 54.482 54.840 0.033 0.000 0.828 3 L CB 0.700 42.767 42.059 0.013 0.000 1.101 3 L HN 0.812 nan 8.230 nan 0.000 0.479 4 S N 1.333 117.055 115.700 0.036 0.000 2.608 4 S HA 0.148 4.618 4.470 0.000 0.000 0.261 4 S C 0.834 175.438 174.600 0.007 0.000 1.314 4 S CA -0.649 57.573 58.200 0.036 0.000 0.992 4 S CB 1.142 64.389 63.200 0.079 0.000 0.935 4 S HN 0.597 nan 8.310 nan 0.000 0.564 5 K N 0.838 121.245 120.400 0.011 0.000 2.032 5 K HA -0.170 4.150 4.320 0.000 0.000 0.209 5 K C 2.088 178.677 176.600 -0.018 0.000 1.048 5 K CA 2.063 58.347 56.287 -0.006 0.000 0.927 5 K CB -0.336 32.167 32.500 0.005 0.000 0.712 5 K HN 0.666 nan 8.250 nan 0.000 0.441 6 E N 0.698 120.911 120.200 0.022 0.000 2.077 6 E HA -0.156 4.194 4.350 0.000 0.000 0.193 6 E C 1.942 178.437 176.600 -0.175 0.000 0.989 6 E CA 1.290 57.712 56.400 0.036 0.000 0.800 6 E CB -0.237 29.594 29.700 0.218 0.000 0.746 6 E HN 0.341 nan 8.360 nan 0.000 0.452 7 A N 1.193 123.858 122.820 -0.259 0.000 1.877 7 A HA -0.134 4.186 4.320 0.000 0.000 0.216 7 A C 2.381 179.695 177.584 -0.450 0.000 1.186 7 A CA 1.987 53.653 52.037 -0.618 0.000 0.620 7 A CB -0.972 17.921 19.000 -0.179 0.000 0.822 7 A HN 0.294 nan 8.150 nan 0.000 0.443 8 A N -0.234 122.443 122.820 -0.239 0.000 1.858 8 A HA -0.063 4.257 4.320 0.000 0.000 0.216 8 A C 2.207 179.682 177.584 -0.181 0.000 1.190 8 A CA 1.532 53.458 52.037 -0.186 0.000 0.617 8 A CB -0.736 18.201 19.000 -0.105 0.000 0.827 8 A HN 0.467 nan 8.150 nan 0.000 0.443 9 L N -0.489 120.651 121.223 -0.139 0.000 2.013 9 L HA -0.212 4.128 4.340 0.000 0.000 0.212 9 L C 2.595 179.403 176.870 -0.102 0.000 1.073 9 L CA 1.488 56.267 54.840 -0.102 0.000 0.753 9 L CB -0.652 41.373 42.059 -0.057 0.000 0.890 9 L HN 0.271 nan 8.230 nan 0.000 0.432 10 V N -0.770 119.070 119.914 -0.124 0.000 2.343 10 V HA -0.329 3.791 4.120 0.000 0.000 0.247 10 V C 2.493 178.588 176.094 0.001 0.000 1.051 10 V CA 2.121 64.400 62.300 -0.036 0.000 1.036 10 V CB -0.767 31.034 31.823 -0.036 0.000 0.654 10 V HN 0.522 nan 8.190 nan 0.000 0.451 11 H N 0.824 119.695 119.070 -0.331 0.000 2.321 11 H HA -0.142 4.414 4.556 0.000 0.000 0.300 11 H C 2.242 177.450 175.328 -0.200 0.000 1.087 11 H CA 2.262 58.061 56.048 -0.415 0.000 1.319 11 H CB -0.149 29.070 29.762 -0.905 0.000 1.379 11 H HN 0.553 nan 8.280 nan 0.000 0.501 12 E N -0.013 120.002 120.200 -0.308 0.000 2.051 12 E HA -0.156 4.194 4.350 0.000 0.000 0.192 12 E C 2.440 178.939 176.600 -0.168 0.000 0.991 12 E CA 0.997 57.220 56.400 -0.296 0.000 0.799 12 E CB -0.225 29.356 29.700 -0.199 0.000 0.748 12 E HN 0.571 nan 8.360 nan 0.000 0.449 13 A N 1.223 123.985 122.820 -0.096 0.000 1.908 13 A HA -0.196 4.124 4.320 0.000 0.000 0.218 13 A C 2.211 179.776 177.584 -0.032 0.000 1.181 13 A CA 1.265 53.272 52.037 -0.051 0.000 0.627 13 A CB -0.677 18.308 19.000 -0.024 0.000 0.818 13 A HN 0.137 nan 8.150 nan 0.000 0.445 14 L N -0.832 120.392 121.223 0.002 0.000 2.027 14 L HA -0.134 4.206 4.340 0.000 0.000 0.206 14 L C 2.554 179.433 176.870 0.015 0.000 1.074 14 L CA 1.000 55.863 54.840 0.039 0.000 0.745 14 L CB -0.580 41.571 42.059 0.154 0.000 0.898 14 L HN 0.244 nan 8.230 nan 0.000 0.433 15 V N 0.283 120.176 119.914 -0.035 0.000 2.332 15 V HA -0.322 3.798 4.120 0.000 0.000 0.248 15 V C 2.783 178.843 176.094 -0.058 0.000 1.055 15 V CA 1.878 64.139 62.300 -0.065 0.000 1.038 15 V CB -0.918 30.787 31.823 -0.197 0.000 0.651 15 V HN 0.494 nan 8.190 nan 0.000 0.450 16 A N -0.043 122.734 122.820 -0.071 0.000 1.940 16 A HA -0.225 4.095 4.320 0.000 0.000 0.219 16 A C 2.203 179.767 177.584 -0.034 0.000 1.176 16 A CA 1.910 53.914 52.037 -0.054 0.000 0.631 16 A CB -0.416 18.550 19.000 -0.057 0.000 0.814 16 A HN 0.474 nan 8.150 nan 0.000 0.446 17 R N -1.271 119.213 120.500 -0.027 0.000 2.310 17 R HA 0.269 4.609 4.340 0.000 0.000 0.202 17 R C 1.222 177.515 176.300 -0.012 0.000 0.933 17 R CA 0.592 56.680 56.100 -0.019 0.000 1.054 17 R CB -0.486 29.802 30.300 -0.020 0.000 0.985 17 R HN 0.743 nan 8.270 nan 0.000 0.489 18 G N 0.536 109.330 108.800 -0.009 0.000 2.198 18 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 18 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 18 G C 0.427 175.333 174.900 0.009 0.000 1.025 18 G CA 0.368 45.468 45.100 0.000 0.000 0.769 18 G HN 0.387 nan 8.290 nan 0.000 0.507 19 L N -0.610 120.622 121.223 0.015 0.000 2.640 19 L HA 0.253 4.593 4.340 0.000 0.000 0.230 19 L C 1.239 178.140 176.870 0.050 0.000 1.123 19 L CA -0.334 54.516 54.840 0.017 0.000 0.900 19 L CB 0.072 42.125 42.059 -0.009 0.000 1.146 19 L HN 0.157 nan 8.230 nan 0.000 0.484 20 E N 1.094 121.345 120.200 0.086 0.000 2.415 20 E HA 0.049 4.399 4.350 0.000 0.000 0.262 20 E C -0.021 176.641 176.600 0.104 0.000 1.038 20 E CA 0.224 56.712 56.400 0.147 0.000 0.921 20 E CB 0.876 30.698 29.700 0.202 0.000 0.950 20 E HN -0.005 nan 8.360 nan 0.000 0.438 21 T N 4.304 118.927 114.554 0.114 0.000 2.930 21 T HA 0.115 4.465 4.350 0.000 0.000 0.306 21 T C -2.152 172.572 174.700 0.040 0.000 1.045 21 T CA -0.914 61.220 62.100 0.057 0.000 1.134 21 T CB 0.231 69.120 68.868 0.034 0.000 0.961 21 T HN 0.147 nan 8.240 nan 0.000 0.545 22 P HA 0.212 nan 4.420 nan 0.000 0.257 22 P C -1.026 176.270 177.300 -0.008 0.000 1.359 22 P CA -0.051 63.051 63.100 0.004 0.000 1.239 22 P CB -0.083 31.611 31.700 -0.010 0.000 1.549 23 L N 3.440 124.672 121.223 0.014 0.000 2.381 23 L HA 0.490 4.831 4.340 0.000 0.000 0.268 23 L C -0.202 176.681 176.870 0.022 0.000 0.997 23 L CA -0.810 54.035 54.840 0.008 0.000 0.818 23 L CB 1.786 43.856 42.059 0.018 0.000 1.310 23 L HN 0.081 nan 8.230 nan 0.000 0.416 24 R N 4.013 124.519 120.500 0.009 0.000 2.428 24 R HA 0.542 4.882 4.340 0.000 0.000 0.294 24 R C -2.193 174.116 176.300 0.016 0.000 1.000 24 R CA -1.607 54.498 56.100 0.009 0.000 0.960 24 R CB 0.391 30.688 30.300 -0.004 0.000 1.076 24 R HN 0.498 nan 8.270 nan 0.000 0.475 25 P HA 0.044 nan 4.420 nan 0.000 0.268 25 P C -2.385 174.915 177.300 -0.000 0.000 1.208 25 P CA -0.915 62.197 63.100 0.020 0.000 0.777 25 P CB 0.066 31.774 31.700 0.013 0.000 0.875 26 P HA -0.067 nan 4.420 nan 0.000 0.250 26 P C 0.769 178.042 177.300 -0.044 0.000 1.198 26 P CA 0.435 63.536 63.100 0.002 0.000 1.118 26 P CB -0.118 31.594 31.700 0.021 0.000 1.208 27 V N 2.020 121.881 119.914 -0.088 0.000 2.407 27 V HA -0.169 3.951 4.120 0.000 0.000 0.248 27 V C 0.683 176.500 176.094 -0.461 0.000 1.055 27 V CA 1.543 63.686 62.300 -0.261 0.000 1.049 27 V CB -0.998 30.669 31.823 -0.259 0.000 0.662 27 V HN 0.593 nan 8.190 nan 0.000 0.455 28 H N -1.856 117.228 119.070 0.022 0.000 2.954 28 H HA 0.348 4.904 4.556 0.000 0.000 0.361 28 H C -0.604 174.738 175.328 0.024 0.000 1.122 28 H CA -0.604 55.458 56.048 0.022 0.000 1.217 28 H CB 1.227 31.002 29.762 0.022 0.000 1.776 28 H HN 0.162 nan 8.280 nan 0.000 0.533 29 E N 3.171 123.461 120.200 0.149 0.000 2.346 29 E HA 0.064 4.414 4.350 0.000 0.000 0.317 29 E C -0.461 176.188 176.600 0.082 0.000 1.404 29 E CA -0.188 56.267 56.400 0.091 0.000 1.534 29 E CB 0.353 30.093 29.700 0.066 0.000 1.309 29 E HN 0.313 nan 8.360 nan 0.000 0.499 30 M N 1.900 121.554 119.600 0.091 0.000 2.188 30 M HA 0.087 4.567 4.480 0.000 0.000 0.357 30 M C 0.013 176.343 176.300 0.050 0.000 1.204 30 M CA -0.465 54.871 55.300 0.060 0.000 1.095 30 M CB 0.852 33.487 32.600 0.059 0.000 1.604 30 M HN 0.081 nan 8.290 nan 0.000 0.464 31 D N 3.082 123.504 120.400 0.037 0.000 2.488 31 D HA -0.050 4.590 4.640 0.000 0.000 0.238 31 D C 0.408 176.728 176.300 0.035 0.000 1.138 31 D CA 0.322 54.342 54.000 0.033 0.000 0.873 31 D CB 0.758 41.574 40.800 0.026 0.000 1.183 31 D HN 0.741 nan 8.370 nan 0.000 0.458 32 N N 2.763 121.484 118.700 0.035 0.000 2.132 32 N HA -0.221 4.519 4.740 0.000 0.000 0.191 32 N C 1.287 176.812 175.510 0.026 0.000 1.015 32 N CA 1.423 54.494 53.050 0.034 0.000 0.864 32 N CB -0.007 38.498 38.487 0.029 0.000 1.006 32 N HN 0.581 nan 8.380 nan 0.000 0.430 33 E N -0.550 119.663 120.200 0.021 0.000 2.118 33 E HA -0.148 4.202 4.350 0.000 0.000 0.195 33 E C 1.603 178.214 176.600 0.018 0.000 0.992 33 E CA 1.527 57.937 56.400 0.017 0.000 0.804 33 E CB -0.156 29.557 29.700 0.022 0.000 0.741 33 E HN 0.417 nan 8.360 nan 0.000 0.458 34 T N 0.657 115.225 114.554 0.023 0.000 2.737 34 T HA -0.096 4.254 4.350 0.000 0.000 0.265 34 T C 1.787 176.506 174.700 0.032 0.000 1.038 34 T CA 0.804 62.917 62.100 0.022 0.000 1.144 34 T CB -0.116 68.764 68.868 0.019 0.000 0.866 34 T HN 0.110 nan 8.240 nan 0.000 0.434 35 R N 1.119 121.645 120.500 0.044 0.000 2.083 35 R HA -0.053 4.287 4.340 0.000 0.000 0.237 35 R C 2.558 178.896 176.300 0.063 0.000 1.137 35 R CA 1.284 57.423 56.100 0.065 0.000 0.951 35 R CB -0.182 30.162 30.300 0.074 0.000 0.851 35 R HN 0.391 nan 8.270 nan 0.000 0.434 36 K N 0.232 120.650 120.400 0.030 0.000 2.097 36 K HA -0.094 4.226 4.320 0.000 0.000 0.205 36 K C 2.301 178.893 176.600 -0.014 0.000 1.050 36 K CA 1.726 58.007 56.287 -0.010 0.000 0.938 36 K CB -0.042 32.414 32.500 -0.073 0.000 0.718 36 K HN 0.215 nan 8.250 nan 0.000 0.442 37 S N 1.512 117.214 115.700 0.003 0.000 2.368 37 S HA -0.092 4.378 4.470 0.000 0.000 0.224 37 S C 2.095 176.691 174.600 -0.006 0.000 1.029 37 S CA 0.739 58.943 58.200 0.006 0.000 0.988 37 S CB -0.620 62.587 63.200 0.011 0.000 0.838 37 S HN 0.148 nan 8.310 nan 0.000 0.462 38 L N 1.063 122.290 121.223 0.006 0.000 1.994 38 L HA -0.066 4.274 4.340 0.000 0.000 0.208 38 L C 2.710 179.600 176.870 0.033 0.000 1.071 38 L CA 1.544 56.376 54.840 -0.013 0.000 0.745 38 L CB -0.724 41.372 42.059 0.061 0.000 0.892 38 L HN 0.287 nan 8.230 nan 0.000 0.431 39 I N 0.006 120.667 120.570 0.152 0.000 2.208 39 I HA -0.314 3.856 4.170 0.000 0.000 0.245 39 I C 2.818 179.022 176.117 0.147 0.000 1.097 39 I CA 1.259 62.702 61.300 0.239 0.000 1.363 39 I CB -0.508 37.627 38.000 0.225 0.000 1.051 39 I HN 0.240 nan 8.210 nan 0.000 0.413 40 A N 0.948 123.798 122.820 0.051 0.000 1.933 40 A HA -0.123 4.197 4.320 0.000 0.000 0.218 40 A C 2.440 180.034 177.584 0.016 0.000 1.175 40 A CA 1.861 53.912 52.037 0.023 0.000 0.628 40 A CB -1.362 17.645 19.000 0.011 0.000 0.814 40 A HN 0.471 nan 8.150 nan 0.000 0.444 41 G N -1.187 107.589 108.800 -0.041 0.000 2.421 41 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 41 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 41 G C 1.507 176.357 174.900 -0.083 0.000 1.171 41 G CA 1.112 46.151 45.100 -0.102 0.000 0.775 41 G HN 0.649 nan 8.290 nan 0.000 0.543 42 H N -0.033 119.063 119.070 0.043 0.000 2.321 42 H HA -0.004 4.552 4.556 0.000 0.000 0.300 42 H C 2.766 178.124 175.328 0.050 0.000 1.087 42 H CA 1.366 57.443 56.048 0.049 0.000 1.319 42 H CB -0.213 29.588 29.762 0.065 0.000 1.379 42 H HN 0.206 nan 8.280 nan 0.000 0.501 43 M N 0.249 119.952 119.600 0.171 0.000 2.213 43 M HA -0.099 4.381 4.480 0.000 0.000 0.263 43 M C 2.188 178.527 176.300 0.066 0.000 1.062 43 M CA 0.928 56.292 55.300 0.107 0.000 1.105 43 M CB -1.087 31.553 32.600 0.067 0.000 1.385 43 M HN 0.156 nan 8.290 nan 0.000 0.417 44 T N 0.505 115.088 114.554 0.049 0.000 2.708 44 T HA -0.125 4.225 4.350 0.000 0.000 0.266 44 T C 1.783 176.504 174.700 0.035 0.000 1.037 44 T CA 1.195 63.314 62.100 0.031 0.000 1.146 44 T CB -0.070 68.806 68.868 0.014 0.000 0.865 44 T HN 0.305 nan 8.240 nan 0.000 0.435 45 E N 0.988 121.215 120.200 0.045 0.000 2.038 45 E HA -0.064 4.286 4.350 0.000 0.000 0.195 45 E C 2.309 178.941 176.600 0.053 0.000 1.000 45 E CA 0.908 57.338 56.400 0.050 0.000 0.803 45 E CB -0.527 29.215 29.700 0.070 0.000 0.750 45 E HN 0.509 nan 8.360 nan 0.000 0.448 46 I N 0.693 121.304 120.570 0.069 0.000 2.208 46 I HA -0.308 3.862 4.170 0.000 0.000 0.245 46 I C 2.609 178.753 176.117 0.045 0.000 1.097 46 I CA 1.172 62.508 61.300 0.060 0.000 1.363 46 I CB -0.305 37.739 38.000 0.073 0.000 1.051 46 I HN 0.109 nan 8.210 nan 0.000 0.413 47 M N -0.367 119.259 119.600 0.042 0.000 2.175 47 M HA -0.231 4.249 4.480 0.000 0.000 0.264 47 M C 2.317 178.632 176.300 0.025 0.000 1.063 47 M CA 1.749 57.068 55.300 0.031 0.000 1.119 47 M CB -0.396 32.220 32.600 0.026 0.000 1.377 47 M HN 0.253 nan 8.290 nan 0.000 0.415 48 Q N 0.367 120.182 119.800 0.025 0.000 2.079 48 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 48 Q C 2.025 178.037 176.000 0.021 0.000 0.974 48 Q CA 1.156 56.972 55.803 0.020 0.000 0.840 48 Q CB -0.195 28.554 28.738 0.019 0.000 0.898 48 Q HN 0.524 nan 8.270 nan 0.000 0.430 49 L N 0.291 121.530 121.223 0.026 0.000 2.265 49 L HA -0.143 4.197 4.340 0.000 0.000 0.215 49 L C 1.732 178.615 176.870 0.022 0.000 1.117 49 L CA 0.671 55.525 54.840 0.024 0.000 0.782 49 L CB -0.079 41.997 42.059 0.028 0.000 0.914 49 L HN 0.244 nan 8.230 nan 0.000 0.441 50 L N -0.616 120.621 121.223 0.023 0.000 2.607 50 L HA 0.124 4.464 4.340 0.000 0.000 0.228 50 L C 0.335 177.215 176.870 0.018 0.000 1.123 50 L CA -0.147 54.706 54.840 0.022 0.000 0.890 50 L CB -0.133 41.942 42.059 0.025 0.000 1.103 50 L HN 0.332 nan 8.230 nan 0.000 0.468 51 N N 0.346 119.056 118.700 0.016 0.000 2.747 51 N HA -0.170 4.570 4.740 0.000 0.000 0.249 51 N C -0.264 175.253 175.510 0.012 0.000 1.107 51 N CA 0.754 53.811 53.050 0.013 0.000 0.707 51 N CB -1.712 36.782 38.487 0.011 0.000 1.054 51 N HN 0.309 nan 8.380 nan 0.000 0.555 52 L N 0.542 121.773 121.223 0.013 0.000 2.371 52 L HA 0.225 4.566 4.340 0.000 0.000 0.272 52 L C 0.912 177.787 176.870 0.008 0.000 1.124 52 L CA -0.471 54.375 54.840 0.010 0.000 0.816 52 L CB 0.651 42.717 42.059 0.012 0.000 1.129 52 L HN -0.072 nan 8.230 nan 0.000 0.448 53 D N 3.034 123.438 120.400 0.006 0.000 2.435 53 D HA 0.129 4.769 4.640 0.000 0.000 0.230 53 D C 0.879 177.181 176.300 0.002 0.000 1.215 53 D CA -0.002 54.000 54.000 0.004 0.000 0.947 53 D CB 0.569 41.370 40.800 0.002 0.000 1.048 53 D HN 0.388 nan 8.370 nan 0.000 0.512 54 L N 2.549 123.774 121.223 0.003 0.000 2.633 54 L HA -0.035 4.305 4.340 0.000 0.000 0.235 54 L C 2.101 178.970 176.870 -0.001 0.000 1.163 54 L CA 0.480 55.321 54.840 0.002 0.000 0.859 54 L CB -0.186 41.875 42.059 0.005 0.000 0.973 54 L HN 0.432 nan 8.230 nan 0.000 0.451 55 A N -0.816 122.003 122.820 -0.002 0.000 2.021 55 A HA -0.117 4.203 4.320 0.000 0.000 0.216 55 A C 0.894 178.475 177.584 -0.006 0.000 1.163 55 A CA 0.153 52.187 52.037 -0.004 0.000 0.676 55 A CB -0.304 18.694 19.000 -0.003 0.000 0.818 55 A HN 0.379 nan 8.150 nan 0.000 0.453 56 D N 0.423 120.820 120.400 -0.005 0.000 2.455 56 D HA 0.090 4.730 4.640 0.000 0.000 0.241 56 D C 0.950 177.245 176.300 -0.009 0.000 1.138 56 D CA 0.493 54.490 54.000 -0.006 0.000 0.877 56 D CB 0.698 41.495 40.800 -0.004 0.000 1.187 56 D HN 0.348 nan 8.370 nan 0.000 0.451 57 D N 1.531 121.924 120.400 -0.010 0.000 2.182 57 D HA -0.221 4.419 4.640 0.000 0.000 0.201 57 D C 1.588 177.880 176.300 -0.014 0.000 0.986 57 D CA 1.140 55.132 54.000 -0.014 0.000 0.847 57 D CB -0.562 40.230 40.800 -0.014 0.000 0.942 57 D HN 0.258 nan 8.370 nan 0.000 0.467 58 S N -1.124 114.569 115.700 -0.012 0.000 2.453 58 S HA 0.081 4.551 4.470 0.000 0.000 0.231 58 S C 1.808 176.401 174.600 -0.011 0.000 1.005 58 S CA 0.223 58.416 58.200 -0.012 0.000 0.949 58 S CB -0.137 63.057 63.200 -0.010 0.000 0.774 58 S HN 0.317 nan 8.310 nan 0.000 0.510 59 L N 0.063 121.281 121.223 -0.008 0.000 2.575 59 L HA 0.296 4.636 4.340 0.000 0.000 0.228 59 L C 2.259 179.126 176.870 -0.005 0.000 1.075 59 L CA 0.150 54.987 54.840 -0.006 0.000 0.867 59 L CB -0.335 41.723 42.059 -0.002 0.000 1.097 59 L HN 0.339 nan 8.230 nan 0.000 0.485 60 M N 0.328 119.923 119.600 -0.008 0.000 2.103 60 M HA -0.273 4.207 4.480 0.000 0.000 0.255 60 M C 1.680 177.975 176.300 -0.008 0.000 1.074 60 M CA 1.959 57.253 55.300 -0.010 0.000 1.090 60 M CB 0.083 32.674 32.600 -0.016 0.000 1.325 60 M HN 0.141 nan 8.290 nan 0.000 0.403 61 E N -0.871 119.322 120.200 -0.012 0.000 2.479 61 E HA 0.003 4.353 4.350 0.000 0.000 0.193 61 E C 1.734 178.350 176.600 0.027 0.000 1.049 61 E CA 0.677 57.074 56.400 -0.004 0.000 0.870 61 E CB -0.189 29.491 29.700 -0.033 0.000 0.944 61 E HN 0.547 nan 8.360 nan 0.000 0.492 62 T N 1.587 116.146 114.554 0.009 0.000 2.665 62 T HA -0.147 4.203 4.350 0.000 0.000 0.268 62 T C -0.829 173.869 174.700 -0.003 0.000 1.035 62 T CA 1.474 63.572 62.100 -0.003 0.000 1.151 62 T CB -1.103 67.759 68.868 -0.011 0.000 0.862 62 T HN 0.164 nan 8.240 nan 0.000 0.438 63 P HA -0.143 nan 4.420 nan 0.000 0.215 63 P C 1.457 178.765 177.300 0.014 0.000 1.153 63 P CA 1.057 64.163 63.100 0.012 0.000 0.853 63 P CB -0.122 31.596 31.700 0.030 0.000 0.788 64 H N -0.056 118.989 119.070 -0.042 0.000 2.389 64 H HA 0.014 4.570 4.556 0.000 0.000 0.299 64 H C 1.936 177.227 175.328 -0.063 0.000 1.081 64 H CA 1.403 57.426 56.048 -0.041 0.000 1.345 64 H CB 0.026 29.770 29.762 -0.031 0.000 1.393 64 H HN -0.005 nan 8.280 nan 0.000 0.520 65 R N -0.116 120.431 120.500 0.078 0.000 2.081 65 R HA -0.058 4.282 4.340 0.000 0.000 0.235 65 R C 2.708 178.919 176.300 -0.148 0.000 1.131 65 R CA 1.404 57.499 56.100 -0.007 0.000 0.960 65 R CB -0.024 30.273 30.300 -0.006 0.000 0.856 65 R HN 0.332 nan 8.270 nan 0.000 0.436 66 I N 0.436 120.889 120.570 -0.195 0.000 2.252 66 I HA -0.235 3.935 4.170 0.000 0.000 0.245 66 I C 2.605 178.441 176.117 -0.469 0.000 1.102 66 I CA 1.089 62.151 61.300 -0.395 0.000 1.385 66 I CB -0.416 37.355 38.000 -0.382 0.000 1.064 66 I HN 0.186 nan 8.210 nan 0.000 0.414 67 A N 0.915 123.576 122.820 -0.266 0.000 1.883 67 A HA -0.284 4.036 4.320 0.000 0.000 0.217 67 A C 2.411 179.905 177.584 -0.150 0.000 1.186 67 A CA 2.075 54.020 52.037 -0.154 0.000 0.624 67 A CB -0.593 18.325 19.000 -0.137 0.000 0.822 67 A HN 0.356 nan 8.150 nan 0.000 0.444 68 K N -0.952 119.306 120.400 -0.237 0.000 2.057 68 K HA -0.152 4.168 4.320 0.000 0.000 0.207 68 K C 2.166 178.689 176.600 -0.128 0.000 1.049 68 K CA 1.731 57.908 56.287 -0.184 0.000 0.931 68 K CB -0.264 32.120 32.500 -0.194 0.000 0.714 68 K HN 0.530 nan 8.250 nan 0.000 0.440 69 M N -0.087 119.407 119.600 -0.177 0.000 2.117 69 M HA -0.210 4.270 4.480 0.000 0.000 0.262 69 M C 1.626 177.842 176.300 -0.141 0.000 1.065 69 M CA 1.588 56.776 55.300 -0.186 0.000 1.114 69 M CB -0.124 32.323 32.600 -0.254 0.000 1.361 69 M HN 0.149 nan 8.290 nan 0.000 0.408 70 Y N -0.170 120.019 120.300 -0.185 0.000 2.109 70 Y HA -0.164 4.386 4.550 0.000 0.000 0.285 70 Y C 2.526 178.407 175.900 -0.031 0.000 1.131 70 Y CA 1.282 59.288 58.100 -0.157 0.000 1.121 70 Y CB -1.411 37.104 38.460 0.093 0.000 0.987 70 Y HN 0.035 nan 8.280 nan 0.000 0.495 71 V N 0.331 120.351 119.914 0.176 0.000 2.244 71 V HA -0.240 3.880 4.120 0.000 0.000 0.244 71 V C 1.886 178.006 176.094 0.044 0.000 1.042 71 V CA 2.301 64.667 62.300 0.110 0.000 1.006 71 V CB -0.542 31.325 31.823 0.073 0.000 0.641 71 V HN 0.299 nan 8.190 nan 0.000 0.446 72 D N -1.101 119.297 120.400 -0.003 0.000 2.289 72 D HA -0.014 4.626 4.640 0.000 0.000 0.207 72 D C 1.840 178.112 176.300 -0.046 0.000 0.966 72 D CA 0.737 54.724 54.000 -0.022 0.000 0.868 72 D CB 0.385 41.166 40.800 -0.031 0.000 0.943 72 D HN 0.617 nan 8.370 nan 0.000 0.514 73 E N 0.351 120.502 120.200 -0.082 0.000 2.513 73 E HA 0.140 4.490 4.350 0.000 0.000 0.225 73 E C 2.159 178.655 176.600 -0.174 0.000 1.019 73 E CA -0.244 56.087 56.400 -0.116 0.000 1.041 73 E CB -0.062 29.564 29.700 -0.125 0.000 2.093 73 E HN 0.073 nan 8.360 nan 0.000 0.551 74 I N -0.652 119.738 120.570 -0.299 0.000 2.657 74 I HA -0.115 4.055 4.170 0.000 0.000 0.261 74 I C 0.574 176.419 176.117 -0.454 0.000 1.212 74 I CA 1.302 62.338 61.300 -0.441 0.000 1.453 74 I CB -0.068 37.568 38.000 -0.607 0.000 1.092 74 I HN -0.008 nan 8.210 nan 0.000 0.452 75 F N 1.298 121.181 119.950 -0.111 0.000 2.805 75 F HA 0.288 4.815 4.527 0.000 0.000 0.317 75 F C 2.155 177.857 175.800 -0.164 0.000 1.146 75 F CA -0.616 57.283 58.000 -0.169 0.000 1.265 75 F CB -0.607 38.285 39.000 -0.180 0.000 0.992 75 F HN 0.099 nan 8.300 nan 0.000 0.511 76 S N -0.695 114.987 115.700 -0.030 0.000 2.419 76 S HA -0.119 4.351 4.470 0.000 0.000 0.233 76 S C 2.336 176.846 174.600 -0.150 0.000 1.016 76 S CA 1.241 59.410 58.200 -0.052 0.000 0.974 76 S CB -0.866 62.306 63.200 -0.045 0.000 0.786 76 S HN 0.397 nan 8.310 nan 0.000 0.492 77 G N 1.486 110.080 108.800 -0.343 0.000 2.535 77 G HA2 0.036 3.996 3.960 0.000 0.000 0.218 77 G HA3 0.036 3.996 3.960 0.000 0.000 0.218 77 G C 1.279 175.644 174.900 -0.891 0.000 1.122 77 G CA 0.537 45.065 45.100 -0.955 0.000 0.769 77 G HN 0.543 nan 8.290 nan 0.000 0.549 78 L N -0.141 120.851 121.223 -0.385 0.000 2.217 78 L HA 0.082 4.422 4.340 0.000 0.000 0.211 78 L C 0.731 177.515 176.870 -0.144 0.000 1.107 78 L CA 0.303 54.998 54.840 -0.242 0.000 0.783 78 L CB -0.030 41.958 42.059 -0.118 0.000 0.919 78 L HN 0.064 nan 8.230 nan 0.000 0.442 79 D N -1.188 119.160 120.400 -0.086 0.000 2.359 79 D HA 0.036 4.676 4.640 0.000 0.000 0.230 79 D C 0.473 176.849 176.300 0.127 0.000 1.118 79 D CA -0.352 53.673 54.000 0.042 0.000 0.844 79 D CB 0.936 41.769 40.800 0.054 0.000 1.059 79 D HN 0.001 nan 8.370 nan 0.000 0.493 80 Y N 2.205 122.593 120.300 0.147 0.000 2.639 80 Y HA -0.044 4.507 4.550 0.000 0.000 0.297 80 Y C 2.229 178.189 175.900 0.100 0.000 1.151 80 Y CA 0.800 58.992 58.100 0.155 0.000 1.335 80 Y CB 0.020 38.460 38.460 -0.034 0.000 0.994 80 Y HN 0.590 nan 8.280 nan 0.000 0.548 81 A N -0.185 122.747 122.820 0.188 0.000 2.119 81 A HA -0.112 4.208 4.320 0.000 0.000 0.217 81 A C 1.589 179.234 177.584 0.101 0.000 1.153 81 A CA 1.219 53.329 52.037 0.123 0.000 0.692 81 A CB -0.262 18.792 19.000 0.090 0.000 0.799 81 A HN 0.351 nan 8.150 nan 0.000 0.458 82 N N -1.136 117.644 118.700 0.133 0.000 2.235 82 N HA 0.134 4.875 4.740 0.000 0.000 0.209 82 N C -0.372 175.146 175.510 0.012 0.000 1.122 82 N CA -0.238 52.878 53.050 0.110 0.000 0.845 82 N CB -0.053 38.530 38.487 0.159 0.000 1.004 82 N HN 0.433 nan 8.380 nan 0.000 0.499 83 F N 4.542 124.287 119.950 -0.342 0.000 2.529 83 F HA 0.183 4.711 4.527 0.000 0.000 0.365 83 F C -1.580 173.973 175.800 -0.412 0.000 1.102 83 F CA -2.064 55.427 58.000 -0.849 0.000 1.271 83 F CB 0.380 38.998 39.000 -0.637 0.000 1.120 83 F HN 0.006 nan 8.300 nan 0.000 0.579 84 P HA -0.005 nan 4.420 nan 0.000 0.268 84 P C -1.365 175.707 177.300 -0.380 0.000 1.208 84 P CA -0.141 62.621 63.100 -0.565 0.000 0.777 84 P CB 0.490 31.845 31.700 -0.575 0.000 0.875 85 K N 2.278 122.566 120.400 -0.186 0.000 2.339 85 K HA 0.282 4.602 4.320 0.000 0.000 0.286 85 K C 0.213 176.753 176.600 -0.099 0.000 1.050 85 K CA -0.398 55.837 56.287 -0.087 0.000 0.956 85 K CB 0.303 32.772 32.500 -0.052 0.000 0.990 85 K HN 0.363 nan 8.250 nan 0.000 0.475 86 I N 3.112 123.651 120.570 -0.051 0.000 2.353 86 I HA 0.157 4.327 4.170 0.000 0.000 0.293 86 I C 0.658 176.766 176.117 -0.015 0.000 0.992 86 I CA -0.357 60.919 61.300 -0.041 0.000 1.268 86 I CB 1.093 39.099 38.000 0.010 0.000 1.387 86 I HN 0.658 nan 8.210 nan 0.000 0.478 87 T N 5.254 119.797 114.554 -0.019 0.000 2.861 87 T HA 0.848 5.198 4.350 0.000 0.000 0.287 87 T C -0.693 174.008 174.700 0.002 0.000 1.003 87 T CA -0.699 61.399 62.100 -0.004 0.000 0.977 87 T CB 1.876 70.741 68.868 -0.005 0.000 0.996 87 T HN 0.344 nan 8.240 nan 0.000 0.448 88 L N 2.729 123.959 121.223 0.012 0.000 2.350 88 L HA 0.802 5.143 4.340 0.000 0.000 0.260 88 L C -0.587 176.299 176.870 0.027 0.000 1.015 88 L CA -1.416 53.437 54.840 0.021 0.000 0.821 88 L CB 2.260 44.331 42.059 0.021 0.000 1.370 88 L HN 0.861 nan 8.230 nan 0.000 0.416 89 I N -2.728 117.865 120.570 0.038 0.000 2.828 89 I HA 0.539 4.709 4.170 0.000 0.000 0.302 89 I C -0.561 175.581 176.117 0.041 0.000 1.101 89 I CA -0.797 60.524 61.300 0.035 0.000 1.031 89 I CB 2.079 40.099 38.000 0.034 0.000 1.231 89 I HN 0.590 nan 8.210 nan 0.000 0.427 90 E N 2.726 122.946 120.200 0.033 0.000 2.414 90 E HA -0.049 4.301 4.350 0.000 0.000 0.263 90 E C -0.152 176.470 176.600 0.038 0.000 1.000 90 E CA -0.138 56.282 56.400 0.033 0.000 0.914 90 E CB 0.583 30.298 29.700 0.025 0.000 0.948 90 E HN 0.632 nan 8.360 nan 0.000 0.444 91 N N 3.944 122.670 118.700 0.042 0.000 3.193 91 N HA -0.017 4.723 4.740 0.000 0.000 0.312 91 N C 0.072 175.598 175.510 0.027 0.000 1.261 91 N CA 0.280 53.355 53.050 0.041 0.000 1.208 91 N CB 0.075 38.592 38.487 0.049 0.000 1.471 91 N HN 0.394 nan 8.380 nan 0.000 0.548 92 K N 0.252 120.666 120.400 0.024 0.000 2.283 92 K HA -0.069 4.251 4.320 0.000 0.000 0.202 92 K C 1.204 177.813 176.600 0.014 0.000 1.048 92 K CA 1.090 57.387 56.287 0.017 0.000 0.948 92 K CB 0.068 32.578 32.500 0.016 0.000 0.742 92 K HN 0.362 nan 8.250 nan 0.000 0.458 93 M N 0.850 120.459 119.600 0.015 0.000 2.460 93 M HA -0.034 4.446 4.480 0.000 0.000 0.263 93 M C -0.027 176.277 176.300 0.007 0.000 1.071 93 M CA 1.083 56.389 55.300 0.010 0.000 1.096 93 M CB -0.396 32.210 32.600 0.010 0.000 1.408 93 M HN -0.062 nan 8.290 nan 0.000 0.463 94 K N -0.054 120.351 120.400 0.009 0.000 3.162 94 K HA -0.117 4.203 4.320 0.000 0.000 0.268 94 K C -1.036 175.563 176.600 -0.002 0.000 1.062 94 K CA -0.146 56.144 56.287 0.005 0.000 0.769 94 K CB -2.381 30.121 32.500 0.004 0.000 1.274 94 K HN 0.190 nan 8.250 nan 0.000 0.478 95 V N 2.381 122.293 119.914 -0.005 0.000 2.470 95 V HA 0.033 4.153 4.120 0.000 0.000 0.276 95 V C 0.978 177.055 176.094 -0.028 0.000 1.040 95 V CA 0.525 62.812 62.300 -0.021 0.000 1.008 95 V CB 0.989 32.792 31.823 -0.034 0.000 0.990 95 V HN 0.432 nan 8.190 nan 0.000 0.477 96 D N 2.748 123.129 120.400 -0.032 0.000 2.740 96 D HA 0.218 4.858 4.640 0.000 0.000 0.301 96 D C 0.046 176.318 176.300 -0.048 0.000 1.408 96 D CA -0.316 53.663 54.000 -0.035 0.000 0.808 96 D CB 0.635 41.420 40.800 -0.024 0.000 1.128 96 D HN 0.388 nan 8.370 nan 0.000 0.465 97 E N 0.810 120.977 120.200 -0.055 0.000 2.312 97 E HA 0.346 4.696 4.350 0.000 0.000 0.267 97 E C 0.321 176.880 176.600 -0.068 0.000 0.894 97 E CA -0.790 55.580 56.400 -0.051 0.000 0.773 97 E CB 2.510 32.190 29.700 -0.032 0.000 1.241 97 E HN 0.291 nan 8.360 nan 0.000 0.432 98 M N -0.384 119.199 119.600 -0.029 0.000 2.243 98 M HA 0.379 4.859 4.480 0.000 0.000 0.341 98 M C -0.451 175.818 176.300 -0.052 0.000 1.130 98 M CA -0.451 54.846 55.300 -0.005 0.000 1.162 98 M CB 0.439 33.172 32.600 0.222 0.000 1.497 98 M HN -0.048 nan 8.290 nan 0.000 0.456 99 V N 2.934 122.741 119.914 -0.178 0.000 2.347 99 V HA 0.391 4.511 4.120 0.000 0.000 0.280 99 V C -0.172 175.927 176.094 0.008 0.000 1.021 99 V CA -0.401 61.812 62.300 -0.144 0.000 0.847 99 V CB 1.490 33.112 31.823 -0.334 0.000 0.990 99 V HN 1.019 nan 8.190 nan 0.000 0.444 100 T N 4.572 119.167 114.554 0.068 0.000 2.779 100 T HA 0.547 4.897 4.350 0.000 0.000 0.280 100 T C -0.360 174.393 174.700 0.087 0.000 0.987 100 T CA -0.426 61.742 62.100 0.113 0.000 0.966 100 T CB 1.677 70.606 68.868 0.101 0.000 0.933 100 T HN 0.298 nan 8.240 nan 0.000 0.442 101 V N 5.311 125.286 119.914 0.102 0.000 2.334 101 V HA 0.449 4.569 4.120 0.000 0.000 0.281 101 V C 0.408 176.533 176.094 0.050 0.000 1.016 101 V CA -0.945 61.399 62.300 0.073 0.000 0.832 101 V CB 0.677 32.550 31.823 0.083 0.000 0.999 101 V HN 0.817 nan 8.190 nan 0.000 0.439 102 R N 2.461 122.973 120.500 0.020 0.000 2.674 102 R HA 0.609 4.949 4.340 0.000 0.000 0.266 102 R C -0.548 175.750 176.300 -0.004 0.000 1.016 102 R CA -0.734 55.360 56.100 -0.010 0.000 1.062 102 R CB 0.775 31.043 30.300 -0.053 0.000 1.142 102 R HN 0.503 nan 8.270 nan 0.000 0.517 103 D N 0.430 120.820 120.400 -0.017 0.000 2.708 103 D HA -0.160 4.480 4.640 0.000 0.000 0.236 103 D C -0.416 175.884 176.300 0.001 0.000 1.146 103 D CA 0.971 54.964 54.000 -0.012 0.000 0.662 103 D CB -0.975 39.818 40.800 -0.011 0.000 1.059 103 D HN 0.517 nan 8.370 nan 0.000 0.428 104 I N 0.753 121.328 120.570 0.008 0.000 2.533 104 I HA -0.039 4.131 4.170 0.000 0.000 0.284 104 I C 1.318 177.441 176.117 0.011 0.000 1.109 104 I CA 0.333 61.642 61.300 0.015 0.000 1.412 104 I CB 0.709 38.725 38.000 0.026 0.000 1.396 104 I HN -0.191 nan 8.210 nan 0.000 0.543 105 T N 7.918 122.477 114.554 0.008 0.000 2.853 105 T HA 0.249 4.599 4.350 0.000 0.000 0.298 105 T C -0.277 174.427 174.700 0.007 0.000 0.978 105 T CA 0.120 62.223 62.100 0.005 0.000 1.152 105 T CB 0.138 69.007 68.868 0.002 0.000 0.914 105 T HN 0.317 nan 8.240 nan 0.000 0.539 106 L N 4.986 126.213 121.223 0.006 0.000 2.372 106 L HA 0.570 4.910 4.340 0.000 0.000 0.274 106 L C -0.142 176.727 176.870 -0.002 0.000 0.988 106 L CA -0.517 54.327 54.840 0.007 0.000 0.833 106 L CB 1.566 43.633 42.059 0.013 0.000 1.236 106 L HN 0.711 nan 8.230 nan 0.000 0.410 107 T N 0.687 115.235 114.554 -0.009 0.000 2.786 107 T HA 0.681 5.031 4.350 0.000 0.000 0.283 107 T C -0.439 174.247 174.700 -0.024 0.000 0.992 107 T CA -0.531 61.558 62.100 -0.019 0.000 0.954 107 T CB 1.698 70.548 68.868 -0.030 0.000 0.934 107 T HN 0.504 nan 8.240 nan 0.000 0.440 108 S N 1.773 117.460 115.700 -0.022 0.000 2.806 108 S HA 0.847 5.317 4.470 0.000 0.000 0.306 108 S C -1.125 173.475 174.600 0.000 0.000 1.167 108 S CA -0.635 57.558 58.200 -0.012 0.000 0.847 108 S CB 1.771 64.967 63.200 -0.006 0.000 1.216 108 S HN 0.880 nan 8.310 nan 0.000 0.532 109 T N 1.574 116.151 114.554 0.038 0.000 2.879 109 T HA 0.408 4.758 4.350 0.000 0.000 0.290 109 T C -0.195 174.561 174.700 0.093 0.000 0.993 109 T CA -0.540 61.604 62.100 0.073 0.000 0.975 109 T CB 0.204 69.144 68.868 0.119 0.000 0.981 109 T HN 0.944 nan 8.240 nan 0.000 0.439 110 C N 3.018 122.406 119.300 0.148 0.000 2.637 110 C HA 0.361 4.821 4.460 0.000 0.000 0.418 110 C C 1.796 176.935 174.990 0.248 0.000 1.319 110 C CA -0.527 58.616 59.018 0.209 0.000 1.949 110 C CB -0.467 27.457 27.740 0.307 0.000 2.639 110 C HN 1.071 nan 8.230 nan 0.000 0.594 111 E N 2.475 122.797 120.200 0.203 0.000 2.427 111 E HA -0.108 4.242 4.350 0.000 0.000 0.196 111 E C 1.692 178.428 176.600 0.226 0.000 1.028 111 E CA 1.203 57.763 56.400 0.268 0.000 0.864 111 E CB -0.120 29.660 29.700 0.134 0.000 0.813 111 E HN 0.885 nan 8.360 nan 0.000 0.514 112 S N 0.451 116.244 115.700 0.156 0.000 2.387 112 S HA -0.122 4.348 4.470 0.000 0.000 0.226 112 S C 1.231 175.726 174.600 -0.175 0.000 1.026 112 S CA 1.099 59.287 58.200 -0.021 0.000 0.972 112 S CB -0.315 62.895 63.200 0.017 0.000 0.814 112 S HN 0.458 nan 8.310 nan 0.000 0.477 113 H N -1.419 117.753 119.070 0.171 0.000 3.233 113 H HA 0.421 4.977 4.556 0.000 0.000 0.263 113 H C -0.712 174.801 175.328 0.309 0.000 1.168 113 H CA -0.359 55.786 56.048 0.161 0.000 1.159 113 H CB 0.422 30.269 29.762 0.142 0.000 1.593 113 H HN 0.177 nan 8.280 nan 0.000 0.580 114 F N 0.540 120.601 119.950 0.185 0.000 3.071 114 F HA -0.197 4.330 4.527 0.000 0.000 0.295 114 F C -0.559 175.369 175.800 0.213 0.000 0.919 114 F CA -0.088 58.029 58.000 0.196 0.000 1.050 114 F CB -1.982 37.118 39.000 0.166 0.000 1.040 114 F HN -0.071 nan 8.300 nan 0.000 0.692 115 V N -0.436 119.676 119.914 0.329 0.000 2.815 115 V HA 0.443 4.563 4.120 0.000 0.000 0.314 115 V C 0.790 176.986 176.094 0.171 0.000 1.064 115 V CA -0.948 61.488 62.300 0.227 0.000 0.952 115 V CB 2.209 34.163 31.823 0.219 0.000 1.020 115 V HN 0.198 nan 8.190 nan 0.000 0.439 116 T N 4.909 119.538 114.554 0.126 0.000 2.891 116 T HA 0.189 4.539 4.350 0.000 0.000 0.296 116 T C -0.163 174.640 174.700 0.172 0.000 1.025 116 T CA 0.894 63.055 62.100 0.102 0.000 1.149 116 T CB -0.336 68.525 68.868 -0.012 0.000 1.007 116 T HN 0.345 nan 8.240 nan 0.000 0.528 117 I N 3.136 123.738 120.570 0.054 0.000 2.418 117 I HA 0.270 4.440 4.170 0.000 0.000 0.287 117 I C -0.349 175.761 176.117 -0.012 0.000 1.008 117 I CA -0.748 60.503 61.300 -0.082 0.000 1.104 117 I CB 1.804 39.661 38.000 -0.238 0.000 1.264 117 I HN 0.535 nan 8.210 nan 0.000 0.438 118 D N 5.424 125.843 120.400 0.033 0.000 2.441 118 D HA 0.653 5.293 4.640 0.000 0.000 0.231 118 D C -0.206 176.098 176.300 0.007 0.000 1.073 118 D CA -0.084 53.952 54.000 0.059 0.000 0.850 118 D CB 1.317 42.227 40.800 0.184 0.000 1.062 118 D HN 0.670 nan 8.370 nan 0.000 0.524 119 G N 2.277 111.074 108.800 -0.006 0.000 2.921 119 G HA2 0.618 4.578 3.960 0.000 0.000 0.291 119 G HA3 0.618 4.578 3.960 0.000 0.000 0.291 119 G C -1.250 173.649 174.900 -0.002 0.000 1.370 119 G CA -0.843 44.252 45.100 -0.008 0.000 0.847 119 G HN 0.327 nan 8.290 nan 0.000 0.532 120 K N -0.482 119.916 120.400 -0.003 0.000 2.482 120 K HA 0.657 4.977 4.320 0.000 0.000 0.251 120 K C -0.709 175.893 176.600 0.003 0.000 0.936 120 K CA -0.575 55.710 56.287 -0.003 0.000 0.791 120 K CB 2.532 35.021 32.500 -0.018 0.000 1.213 120 K HN 0.721 nan 8.250 nan 0.000 0.428 121 A N 1.463 124.291 122.820 0.014 0.000 2.311 121 A HA 0.747 5.067 4.320 0.000 0.000 0.334 121 A C -0.694 176.907 177.584 0.028 0.000 1.139 121 A CA -0.476 51.579 52.037 0.029 0.000 0.830 121 A CB 1.380 20.405 19.000 0.043 0.000 1.234 121 A HN 0.524 nan 8.150 nan 0.000 0.483 122 T N 1.157 115.743 114.554 0.053 0.000 2.890 122 T HA 0.510 4.860 4.350 0.000 0.000 0.295 122 T C -1.067 173.741 174.700 0.180 0.000 0.993 122 T CA -0.204 61.936 62.100 0.066 0.000 0.979 122 T CB 0.997 69.842 68.868 -0.038 0.000 0.967 122 T HN 0.481 nan 8.240 nan 0.000 0.441 123 V N 2.768 122.771 119.914 0.149 0.000 2.495 123 V HA 0.920 5.040 4.120 0.000 0.000 0.298 123 V C -0.072 176.114 176.094 0.153 0.000 1.031 123 V CA -0.685 61.686 62.300 0.117 0.000 0.871 123 V CB 1.584 33.447 31.823 0.065 0.000 0.988 123 V HN 1.047 nan 8.190 nan 0.000 0.432 124 A N 4.631 127.462 122.820 0.018 0.000 2.454 124 A HA 1.039 5.359 4.320 0.000 0.000 0.302 124 A C -1.406 176.186 177.584 0.012 0.000 1.079 124 A CA -0.593 51.472 52.037 0.047 0.000 0.731 124 A CB 1.990 21.047 19.000 0.096 0.000 1.299 124 A HN 1.477 nan 8.150 nan 0.000 0.413 125 Y N -1.159 119.188 120.300 0.078 0.000 2.604 125 Y HA 0.706 5.256 4.550 0.000 0.000 0.331 125 Y C -1.759 174.282 175.900 0.234 0.000 1.158 125 Y CA -1.351 56.854 58.100 0.174 0.000 1.056 125 Y CB 0.736 39.234 38.460 0.065 0.000 1.330 125 Y HN 0.516 nan 8.280 nan 0.000 0.457 126 I N 4.391 125.093 120.570 0.221 0.000 2.307 126 I HA 0.399 4.569 4.170 0.000 0.000 0.289 126 I C -2.461 173.695 176.117 0.065 0.000 1.021 126 I CA -2.140 59.164 61.300 0.006 0.000 1.224 126 I CB 1.499 39.500 38.000 0.003 0.000 1.376 126 I HN 0.400 nan 8.210 nan 0.000 0.470 127 P HA 0.083 nan 4.420 nan 0.000 0.268 127 P C -0.116 177.245 177.300 0.101 0.000 1.204 127 P CA -0.073 63.103 63.100 0.128 0.000 0.768 127 P CB 1.234 32.952 31.700 0.029 0.000 0.842 128 K N 2.152 122.631 120.400 0.132 0.000 3.216 128 K HA 0.064 4.384 4.320 0.000 0.000 0.207 128 K C 0.703 177.343 176.600 0.065 0.000 1.115 128 K CA 0.147 56.482 56.287 0.079 0.000 1.370 128 K CB -0.079 32.467 32.500 0.077 0.000 1.892 128 K HN 0.188 nan 8.250 nan 0.000 0.473 129 D N 0.440 120.878 120.400 0.063 0.000 2.301 129 D HA 0.021 4.661 4.640 0.000 0.000 0.206 129 D C 0.103 176.438 176.300 0.059 0.000 0.979 129 D CA 0.433 54.463 54.000 0.050 0.000 0.874 129 D CB 0.614 41.437 40.800 0.038 0.000 0.968 129 D HN 0.260 nan 8.370 nan 0.000 0.510 130 S N -0.610 115.139 115.700 0.080 0.000 2.570 130 S HA 0.640 5.110 4.470 0.000 0.000 0.286 130 S C -0.597 174.090 174.600 0.145 0.000 1.099 130 S CA -0.871 57.380 58.200 0.086 0.000 0.913 130 S CB 2.691 65.926 63.200 0.058 0.000 1.085 130 S HN -0.185 nan 8.310 nan 0.000 0.480 131 V N 2.504 122.500 119.914 0.136 0.000 2.459 131 V HA 0.486 4.606 4.120 0.000 0.000 0.295 131 V C -0.093 176.087 176.094 0.143 0.000 1.029 131 V CA -0.785 61.638 62.300 0.205 0.000 0.874 131 V CB 1.438 33.345 31.823 0.140 0.000 0.985 131 V HN 0.946 nan 8.190 nan 0.000 0.438 132 I N 3.042 123.702 120.570 0.149 0.000 2.499 132 I HA 0.604 4.774 4.170 0.000 0.000 0.296 132 I C 1.054 177.207 176.117 0.060 0.000 0.992 132 I CA -0.241 61.080 61.300 0.034 0.000 1.297 132 I CB 1.315 39.254 38.000 -0.103 0.000 1.410 132 I HN 0.751 nan 8.210 nan 0.000 0.507 133 G N 6.439 115.254 108.800 0.025 0.000 2.313 133 G HA2 0.125 4.085 3.960 0.000 0.000 0.250 133 G HA3 0.125 4.085 3.960 0.000 0.000 0.250 133 G C 0.842 175.758 174.900 0.028 0.000 1.281 133 G CA -0.348 44.768 45.100 0.026 0.000 0.917 133 G HN 0.808 nan 8.290 nan 0.000 0.501 134 L N 2.556 123.806 121.223 0.046 0.000 2.034 134 L HA -0.270 4.070 4.340 0.000 0.000 0.217 134 L C 3.213 180.098 176.870 0.025 0.000 1.077 134 L CA 2.095 56.965 54.840 0.051 0.000 0.769 134 L CB -0.482 41.608 42.059 0.052 0.000 0.890 134 L HN 0.729 nan 8.230 nan 0.000 0.435 135 S N -0.873 114.832 115.700 0.008 0.000 2.419 135 S HA -0.134 4.336 4.470 0.000 0.000 0.233 135 S C 1.902 176.486 174.600 -0.026 0.000 1.016 135 S CA 0.584 58.780 58.200 -0.007 0.000 0.974 135 S CB -0.205 62.986 63.200 -0.014 0.000 0.786 135 S HN 0.294 nan 8.310 nan 0.000 0.492 136 K N 1.630 122.007 120.400 -0.037 0.000 2.147 136 K HA 0.118 4.438 4.320 0.000 0.000 0.205 136 K C 1.973 178.535 176.600 -0.063 0.000 1.049 136 K CA 1.027 57.270 56.287 -0.073 0.000 0.936 136 K CB -0.805 31.649 32.500 -0.078 0.000 0.722 136 K HN 0.514 nan 8.250 nan 0.000 0.446 137 I N 1.628 122.182 120.570 -0.028 0.000 2.202 137 I HA -0.281 3.889 4.170 0.000 0.000 0.242 137 I C 1.973 178.095 176.117 0.009 0.000 1.091 137 I CA 1.061 62.357 61.300 -0.007 0.000 1.368 137 I CB -0.354 37.659 38.000 0.021 0.000 1.058 137 I HN 0.247 nan 8.210 nan 0.000 0.410 138 N N 1.037 119.741 118.700 0.005 0.000 2.120 138 N HA -0.171 4.569 4.740 0.000 0.000 0.188 138 N C 1.923 177.432 175.510 -0.002 0.000 1.024 138 N CA 1.243 54.298 53.050 0.008 0.000 0.852 138 N CB -0.210 38.279 38.487 0.003 0.000 1.003 138 N HN 0.436 nan 8.380 nan 0.000 0.424 139 R N 0.719 121.198 120.500 -0.035 0.000 2.092 139 R HA 0.038 4.378 4.340 0.000 0.000 0.231 139 R C 2.289 178.552 176.300 -0.062 0.000 1.119 139 R CA 0.715 56.776 56.100 -0.066 0.000 0.970 139 R CB -0.296 29.931 30.300 -0.122 0.000 0.864 139 R HN 0.234 nan 8.270 nan 0.000 0.440 140 I N 0.368 120.907 120.570 -0.052 0.000 2.163 140 I HA -0.257 3.913 4.170 0.000 0.000 0.240 140 I C 2.321 178.578 176.117 0.234 0.000 1.081 140 I CA 1.116 62.445 61.300 0.049 0.000 1.353 140 I CB -0.240 37.816 38.000 0.092 0.000 1.054 140 I HN -0.057 nan 8.210 nan 0.000 0.407 141 V N 0.380 120.392 119.914 0.164 0.000 2.282 141 V HA -0.327 3.793 4.120 0.000 0.000 0.249 141 V C 2.477 178.661 176.094 0.151 0.000 1.057 141 V CA 1.784 64.188 62.300 0.173 0.000 1.032 141 V CB -0.645 31.234 31.823 0.094 0.000 0.645 141 V HN 0.478 nan 8.190 nan 0.000 0.447 142 Q N -1.493 118.356 119.800 0.082 0.000 2.224 142 Q HA -0.142 4.198 4.340 0.000 0.000 0.203 142 Q C 2.034 178.043 176.000 0.015 0.000 0.970 142 Q CA 1.460 57.286 55.803 0.037 0.000 0.865 142 Q CB -0.334 28.409 28.738 0.008 0.000 0.922 142 Q HN 0.718 nan 8.270 nan 0.000 0.445 143 F N 0.278 120.131 119.950 -0.161 0.000 2.084 143 F HA -0.181 4.346 4.527 0.000 0.000 0.296 143 F C 1.668 177.251 175.800 -0.363 0.000 1.111 143 F CA 1.172 58.975 58.000 -0.329 0.000 1.224 143 F CB -0.398 38.287 39.000 -0.526 0.000 0.991 143 F HN -0.075 nan 8.300 nan 0.000 0.471 144 F N 0.599 120.521 119.950 -0.046 0.000 2.234 144 F HA 0.003 4.530 4.527 0.000 0.000 0.299 144 F C 2.547 178.268 175.800 -0.132 0.000 1.087 144 F CA 1.036 58.952 58.000 -0.141 0.000 1.340 144 F CB -1.360 37.666 39.000 0.045 0.000 1.031 144 F HN 0.086 nan 8.300 nan 0.000 0.500 145 A N -0.990 121.862 122.820 0.054 0.000 2.015 145 A HA -0.095 4.225 4.320 0.000 0.000 0.219 145 A C 1.441 179.005 177.584 -0.033 0.000 1.163 145 A CA 0.748 52.798 52.037 0.022 0.000 0.646 145 A CB -0.417 18.600 19.000 0.027 0.000 0.806 145 A HN 0.161 nan 8.150 nan 0.000 0.448 146 Q N 0.940 120.676 119.800 -0.106 0.000 3.184 146 Q HA 0.314 4.654 4.340 0.000 0.000 0.288 146 Q C -0.622 175.340 176.000 -0.063 0.000 1.412 146 Q CA 0.449 56.193 55.803 -0.098 0.000 0.991 146 Q CB -0.328 28.327 28.738 -0.139 0.000 1.688 146 Q HN 0.570 nan 8.270 nan 0.000 0.554 147 R N 0.155 120.675 120.500 0.035 0.000 2.692 147 R HA 0.418 4.758 4.340 0.000 0.000 0.269 147 R C -2.879 173.409 176.300 -0.021 0.000 1.030 147 R CA -2.028 54.079 56.100 0.013 0.000 0.882 147 R CB 1.579 31.811 30.300 -0.114 0.000 1.250 147 R HN 0.022 nan 8.270 nan 0.000 0.465 148 P HA 0.082 nan 4.420 nan 0.000 0.271 148 P C -0.964 176.277 177.300 -0.098 0.000 1.226 148 P CA -0.046 62.852 63.100 -0.338 0.000 0.765 148 P CB 0.828 32.179 31.700 -0.582 0.000 0.835 149 Q N 1.372 121.172 119.800 0.001 0.000 2.496 149 Q HA 0.614 4.954 4.340 0.000 0.000 0.286 149 Q C -1.118 174.933 176.000 0.085 0.000 1.103 149 Q CA -0.931 54.896 55.803 0.040 0.000 0.813 149 Q CB 2.559 31.326 28.738 0.049 0.000 1.444 149 Q HN 0.088 nan 8.270 nan 0.000 0.443 150 V N 1.794 121.757 119.914 0.081 0.000 2.443 150 V HA 0.121 4.241 4.120 0.000 0.000 0.293 150 V C 1.139 177.291 176.094 0.096 0.000 1.021 150 V CA -0.292 62.065 62.300 0.094 0.000 0.848 150 V CB 1.635 33.492 31.823 0.056 0.000 0.998 150 V HN 0.789 nan 8.190 nan 0.000 0.424 151 Q N 2.833 122.720 119.800 0.146 0.000 2.133 151 Q HA -0.268 4.072 4.340 0.000 0.000 0.208 151 Q C 1.544 177.589 176.000 0.074 0.000 0.991 151 Q CA 2.615 58.495 55.803 0.128 0.000 0.867 151 Q CB 0.282 29.140 28.738 0.201 0.000 0.911 151 Q HN 0.881 nan 8.270 nan 0.000 0.417 152 E N -0.133 120.101 120.200 0.058 0.000 2.118 152 E HA -0.189 4.161 4.350 0.000 0.000 0.195 152 E C 1.876 178.489 176.600 0.021 0.000 0.992 152 E CA 1.228 57.648 56.400 0.033 0.000 0.804 152 E CB -0.139 29.575 29.700 0.024 0.000 0.741 152 E HN 0.254 nan 8.360 nan 0.000 0.458 153 R N 0.176 120.690 120.500 0.024 0.000 2.075 153 R HA -0.065 4.275 4.340 0.000 0.000 0.226 153 R C 2.242 178.541 176.300 -0.002 0.000 1.114 153 R CA 0.729 56.835 56.100 0.010 0.000 0.972 153 R CB -0.284 30.028 30.300 0.020 0.000 0.869 153 R HN 0.210 nan 8.270 nan 0.000 0.437 154 L N 1.125 122.361 121.223 0.021 0.000 2.013 154 L HA -0.189 4.151 4.340 0.000 0.000 0.212 154 L C 1.895 178.758 176.870 -0.013 0.000 1.073 154 L CA 2.292 57.147 54.840 0.024 0.000 0.753 154 L CB -0.922 41.172 42.059 0.058 0.000 0.890 154 L HN 0.169 nan 8.230 nan 0.000 0.432 155 T N -0.673 113.881 114.554 -0.000 0.000 2.720 155 T HA -0.186 4.164 4.350 0.000 0.000 0.268 155 T C 1.837 176.505 174.700 -0.054 0.000 1.037 155 T CA 1.472 63.564 62.100 -0.013 0.000 1.144 155 T CB -0.261 68.612 68.868 0.010 0.000 0.864 155 T HN 0.424 nan 8.240 nan 0.000 0.444 156 Q N 1.267 121.032 119.800 -0.057 0.000 2.050 156 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 156 Q C 2.525 178.442 176.000 -0.139 0.000 0.980 156 Q CA 1.425 57.182 55.803 -0.076 0.000 0.840 156 Q CB -0.443 28.264 28.738 -0.051 0.000 0.898 156 Q HN 0.668 nan 8.270 nan 0.000 0.424 157 Q N 0.167 119.845 119.800 -0.203 0.000 2.061 157 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 157 Q C 2.271 177.907 176.000 -0.607 0.000 0.984 157 Q CA 1.162 56.707 55.803 -0.430 0.000 0.846 157 Q CB -0.221 28.190 28.738 -0.544 0.000 0.902 157 Q HN 0.371 nan 8.270 nan 0.000 0.421 158 I N 0.412 120.730 120.570 -0.420 0.000 2.226 158 I HA -0.286 3.884 4.170 0.000 0.000 0.245 158 I C 2.348 178.385 176.117 -0.134 0.000 1.100 158 I CA 0.672 61.841 61.300 -0.219 0.000 1.374 158 I CB -0.284 37.697 38.000 -0.031 0.000 1.057 158 I HN 0.213 nan 8.210 nan 0.000 0.413 159 L N 0.938 122.085 121.223 -0.127 0.000 1.970 159 L HA -0.233 4.107 4.340 0.000 0.000 0.212 159 L C 2.382 179.202 176.870 -0.084 0.000 1.071 159 L CA 2.021 56.801 54.840 -0.101 0.000 0.751 159 L CB -0.493 41.508 42.059 -0.097 0.000 0.889 159 L HN 0.064 nan 8.230 nan 0.000 0.432 160 I N 0.375 120.887 120.570 -0.097 0.000 2.163 160 I HA -0.273 3.897 4.170 0.000 0.000 0.243 160 I C 2.780 178.876 176.117 -0.035 0.000 1.085 160 I CA 1.541 62.802 61.300 -0.065 0.000 1.347 160 I CB -2.223 35.734 38.000 -0.071 0.000 1.044 160 I HN 0.409 nan 8.210 nan 0.000 0.408 161 A N 1.103 123.894 122.820 -0.048 0.000 1.865 161 A HA -0.193 4.127 4.320 0.000 0.000 0.217 161 A C 2.456 180.100 177.584 0.100 0.000 1.191 161 A CA 1.630 53.728 52.037 0.102 0.000 0.623 161 A CB -0.984 18.167 19.000 0.253 0.000 0.826 161 A HN 0.410 nan 8.150 nan 0.000 0.444 162 L N -1.007 120.238 121.223 0.038 0.000 2.017 162 L HA -0.273 4.067 4.340 0.000 0.000 0.208 162 L C 2.967 179.817 176.870 -0.035 0.000 1.073 162 L CA 1.759 56.590 54.840 -0.016 0.000 0.745 162 L CB -0.715 41.305 42.059 -0.065 0.000 0.894 162 L HN 0.502 nan 8.230 nan 0.000 0.432 163 Q N -0.657 119.129 119.800 -0.024 0.000 2.112 163 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 163 Q C 2.172 178.172 176.000 0.000 0.000 0.987 163 Q CA 2.243 58.040 55.803 -0.010 0.000 0.858 163 Q CB -0.357 28.378 28.738 -0.006 0.000 0.905 163 Q HN 0.515 nan 8.270 nan 0.000 0.420 164 T N 1.511 116.070 114.554 0.009 0.000 2.652 164 T HA -0.137 4.213 4.350 0.000 0.000 0.267 164 T C 1.915 176.628 174.700 0.022 0.000 1.039 164 T CA 1.126 63.236 62.100 0.017 0.000 1.153 164 T CB -0.309 68.575 68.868 0.027 0.000 0.863 164 T HN 0.174 nan 8.240 nan 0.000 0.428 165 L N 0.325 121.571 121.223 0.037 0.000 2.046 165 L HA -0.005 4.335 4.340 0.000 0.000 0.208 165 L C 2.365 179.231 176.870 -0.007 0.000 1.077 165 L CA 1.141 56.001 54.840 0.034 0.000 0.747 165 L CB -0.557 41.539 42.059 0.062 0.000 0.896 165 L HN 0.239 nan 8.230 nan 0.000 0.432 166 L N -0.386 120.811 121.223 -0.042 0.000 2.492 166 L HA 0.115 4.455 4.340 0.000 0.000 0.223 166 L C 1.320 178.193 176.870 0.005 0.000 1.132 166 L CA 0.442 55.249 54.840 -0.056 0.000 0.850 166 L CB -0.586 41.386 42.059 -0.145 0.000 0.966 166 L HN 0.475 nan 8.230 nan 0.000 0.454 167 G N 1.181 109.987 108.800 0.011 0.000 2.295 167 G HA2 -0.241 3.719 3.960 0.000 0.000 0.287 167 G HA3 -0.241 3.719 3.960 0.000 0.000 0.287 167 G C 0.009 174.929 174.900 0.034 0.000 1.055 167 G CA 0.492 45.605 45.100 0.021 0.000 0.922 167 G HN 0.333 nan 8.290 nan 0.000 0.503 168 T N -1.180 113.398 114.554 0.039 0.000 2.942 168 T HA 0.439 4.789 4.350 0.000 0.000 0.327 168 T C 0.479 175.214 174.700 0.057 0.000 1.360 168 T CA -0.688 61.448 62.100 0.059 0.000 1.055 168 T CB 1.438 70.369 68.868 0.105 0.000 1.261 168 T HN -0.012 nan 8.240 nan 0.000 0.485 169 N N 1.020 119.755 118.700 0.058 0.000 2.373 169 N HA 0.027 4.767 4.740 0.000 0.000 0.181 169 N C 0.100 175.674 175.510 0.107 0.000 1.082 169 N CA 0.122 53.206 53.050 0.057 0.000 0.885 169 N CB 0.069 38.579 38.487 0.038 0.000 0.977 169 N HN 0.407 nan 8.380 nan 0.000 0.462 170 N N 1.315 120.104 118.700 0.148 0.000 2.892 170 N HA 0.069 4.809 4.740 0.000 0.000 0.300 170 N C -0.769 175.007 175.510 0.442 0.000 1.211 170 N CA 0.256 53.472 53.050 0.276 0.000 1.158 170 N CB 0.293 38.873 38.487 0.155 0.000 1.455 170 N HN -0.097 nan 8.380 nan 0.000 0.524 171 V N -0.170 119.902 119.914 0.265 0.000 2.925 171 V HA 0.849 4.969 4.120 0.000 0.000 0.311 171 V C -0.484 175.290 176.094 -0.532 0.000 1.104 171 V CA -1.127 61.128 62.300 -0.074 0.000 0.954 171 V CB 2.128 33.919 31.823 -0.053 0.000 1.022 171 V HN 0.392 nan 8.190 nan 0.000 0.427 172 A N 2.879 125.103 122.820 -0.992 0.000 2.455 172 A HA 0.928 5.248 4.320 0.000 0.000 0.300 172 A C -1.448 175.683 177.584 -0.754 0.000 1.040 172 A CA -0.536 50.768 52.037 -1.223 0.000 0.697 172 A CB 1.994 19.458 19.000 -2.559 0.000 1.265 172 A HN 0.746 nan 8.150 nan 0.000 0.407 173 V N 0.911 120.596 119.914 -0.383 0.000 2.735 173 V HA 0.844 4.964 4.120 0.000 0.000 0.310 173 V C -0.005 176.138 176.094 0.081 0.000 1.061 173 V CA -0.485 61.765 62.300 -0.083 0.000 0.913 173 V CB 2.035 33.819 31.823 -0.064 0.000 1.005 173 V HN 1.007 nan 8.190 nan 0.000 0.428 174 S N 4.107 119.918 115.700 0.184 0.000 2.548 174 S HA 0.819 5.289 4.470 0.000 0.000 0.276 174 S C -1.335 173.315 174.600 0.084 0.000 1.129 174 S CA -0.443 57.854 58.200 0.162 0.000 0.931 174 S CB 1.098 64.424 63.200 0.210 0.000 1.068 174 S HN 0.562 nan 8.310 nan 0.000 0.480 175 I N 3.277 123.883 120.570 0.059 0.000 2.533 175 I HA 0.435 4.605 4.170 0.000 0.000 0.290 175 I C -1.111 175.027 176.117 0.036 0.000 1.056 175 I CA -0.659 60.666 61.300 0.042 0.000 1.057 175 I CB 2.129 40.157 38.000 0.046 0.000 1.240 175 I HN 0.562 nan 8.210 nan 0.000 0.423 176 D N 5.659 126.071 120.400 0.019 0.000 2.492 176 D HA 0.734 5.374 4.640 0.000 0.000 0.248 176 D C -1.383 174.925 176.300 0.014 0.000 1.101 176 D CA -0.097 53.912 54.000 0.015 0.000 0.840 176 D CB 2.326 43.120 40.800 -0.010 0.000 1.209 176 D HN 0.688 nan 8.370 nan 0.000 0.524 177 A N 2.860 125.700 122.820 0.034 0.000 2.587 177 A HA 0.586 4.906 4.320 0.000 0.000 0.293 177 A C -1.465 176.138 177.584 0.031 0.000 1.087 177 A CA -0.608 51.432 52.037 0.005 0.000 0.692 177 A CB 1.753 20.723 19.000 -0.050 0.000 1.291 177 A HN 0.304 nan 8.150 nan 0.000 0.407 178 V N 2.782 122.670 119.914 -0.043 0.000 2.417 178 V HA 0.358 4.479 4.120 0.000 0.000 0.291 178 V C -0.561 175.435 176.094 -0.164 0.000 1.024 178 V CA -0.436 61.813 62.300 -0.085 0.000 0.861 178 V CB 1.259 32.974 31.823 -0.181 0.000 0.985 178 V HN 0.854 nan 8.190 nan 0.000 0.436 179 H N 5.336 124.316 119.070 -0.149 0.000 2.556 179 H HA 0.206 4.762 4.556 0.000 0.000 0.310 179 H C -0.201 175.030 175.328 -0.162 0.000 1.057 179 H CA -0.152 55.854 56.048 -0.069 0.000 1.264 179 H CB 1.231 30.982 29.762 -0.018 0.000 1.404 179 H HN 0.661 nan 8.280 nan 0.000 0.462 180 Y N 1.052 121.391 120.300 0.066 0.000 2.574 180 Y HA -0.172 4.378 4.550 0.000 0.000 0.294 180 Y C 2.554 178.464 175.900 0.017 0.000 1.142 180 Y CA 0.627 58.750 58.100 0.038 0.000 1.314 180 Y CB -0.056 38.416 38.460 0.020 0.000 0.991 180 Y HN 0.666 nan 8.280 nan 0.000 0.555 181 C N -3.499 115.862 119.300 0.103 0.000 2.562 181 C HA 0.171 4.631 4.460 0.000 0.000 0.266 181 C C 1.929 176.868 174.990 -0.084 0.000 1.382 181 C CA -0.130 58.847 59.018 -0.068 0.000 1.742 181 C CB -1.321 26.329 27.740 -0.149 0.000 1.812 181 C HN 0.255 nan 8.230 nan 0.000 0.559 182 V N 0.662 120.564 119.914 -0.021 0.000 2.908 182 V HA 0.046 4.166 4.120 0.000 0.000 0.240 182 V C 2.749 178.812 176.094 -0.051 0.000 1.117 182 V CA 1.509 63.786 62.300 -0.039 0.000 1.133 182 V CB -0.407 31.395 31.823 -0.034 0.000 0.857 182 V HN 0.513 nan 8.190 nan 0.000 0.478 183 K N 1.062 121.410 120.400 -0.087 0.000 2.044 183 K HA 0.041 4.361 4.320 0.000 0.000 0.204 183 K C 1.636 178.230 176.600 -0.010 0.000 1.049 183 K CA 1.435 57.659 56.287 -0.105 0.000 0.945 183 K CB -0.096 32.215 32.500 -0.316 0.000 0.724 183 K HN 0.390 nan 8.250 nan 0.000 0.440 184 A N 1.127 123.987 122.820 0.067 0.000 2.460 184 A HA 0.185 4.505 4.320 0.000 0.000 0.258 184 A C 0.321 177.939 177.584 0.057 0.000 1.300 184 A CA -0.420 51.684 52.037 0.112 0.000 0.913 184 A CB 0.055 19.195 19.000 0.234 0.000 1.031 184 A HN 0.269 nan 8.150 nan 0.000 0.512 185 R N -2.635 117.874 120.500 0.015 0.000 2.741 185 R HA 0.460 4.800 4.340 0.000 0.000 0.274 185 R C 0.764 177.045 176.300 -0.031 0.000 1.029 185 R CA 0.201 56.293 56.100 -0.013 0.000 0.880 185 R CB -0.000 30.273 30.300 -0.045 0.000 1.264 185 R HN 0.960 nan 8.270 nan 0.000 0.465 186 G N 2.017 110.801 108.800 -0.027 0.000 2.665 186 G HA2 -0.409 3.551 3.960 0.000 0.000 0.326 186 G HA3 -0.409 3.551 3.960 0.000 0.000 0.326 186 G C 0.696 175.590 174.900 -0.009 0.000 1.231 186 G CA 0.796 45.886 45.100 -0.017 0.000 0.992 186 G HN 0.625 nan 8.290 nan 0.000 0.549 187 I N 2.650 123.213 120.570 -0.012 0.000 2.756 187 I HA 0.089 4.259 4.170 0.000 0.000 0.262 187 I C 1.614 177.725 176.117 -0.010 0.000 1.225 187 I CA 1.430 62.724 61.300 -0.009 0.000 1.472 187 I CB -0.528 37.465 38.000 -0.012 0.000 1.094 187 I HN 0.498 nan 8.210 nan 0.000 0.454 188 R N 1.436 121.928 120.500 -0.013 0.000 3.251 188 R HA -0.221 4.119 4.340 0.000 0.000 0.249 188 R C -0.272 176.020 176.300 -0.013 0.000 0.949 188 R CA 0.743 56.838 56.100 -0.008 0.000 0.645 188 R CB -2.144 28.158 30.300 0.002 0.000 1.065 188 R HN 0.429 nan 8.270 nan 0.000 0.452 189 D N 0.025 120.410 120.400 -0.024 0.000 2.365 189 D HA 0.272 4.912 4.640 0.000 0.000 0.237 189 D C 1.023 177.301 176.300 -0.037 0.000 1.190 189 D CA 0.446 54.431 54.000 -0.026 0.000 0.867 189 D CB 1.032 41.815 40.800 -0.029 0.000 1.050 189 D HN 0.360 nan 8.370 nan 0.000 0.491 190 A N 2.903 125.709 122.820 -0.023 0.000 2.066 190 A HA -0.095 4.225 4.320 0.000 0.000 0.218 190 A C 1.839 179.406 177.584 -0.028 0.000 1.157 190 A CA 1.676 53.699 52.037 -0.023 0.000 0.670 190 A CB -0.164 18.835 19.000 -0.002 0.000 0.804 190 A HN 0.622 nan 8.150 nan 0.000 0.453 191 T N -2.856 111.684 114.554 -0.022 0.000 2.990 191 T HA 0.162 4.512 4.350 0.000 0.000 0.249 191 T C 1.134 175.823 174.700 -0.019 0.000 1.039 191 T CA 0.628 62.718 62.100 -0.016 0.000 1.036 191 T CB -0.646 68.219 68.868 -0.005 0.000 0.994 191 T HN 0.531 nan 8.240 nan 0.000 0.489 192 S N 1.333 117.018 115.700 -0.025 0.000 2.593 192 S HA 0.703 5.173 4.470 0.000 0.000 0.269 192 S C -0.082 174.506 174.600 -0.019 0.000 1.334 192 S CA -0.339 57.849 58.200 -0.020 0.000 1.015 192 S CB 0.903 64.090 63.200 -0.022 0.000 0.912 192 S HN 1.006 nan 8.310 nan 0.000 0.541 193 A N 1.243 124.061 122.820 -0.003 0.000 2.572 193 A HA 0.712 5.032 4.320 0.000 0.000 0.295 193 A C -0.460 177.140 177.584 0.027 0.000 1.072 193 A CA -0.900 51.146 52.037 0.015 0.000 0.691 193 A CB 1.434 20.438 19.000 0.007 0.000 1.291 193 A HN 0.826 nan 8.150 nan 0.000 0.404 194 T N 1.932 116.524 114.554 0.063 0.000 2.797 194 T HA 0.634 4.984 4.350 0.000 0.000 0.279 194 T C -0.375 174.359 174.700 0.058 0.000 0.991 194 T CA -0.152 61.980 62.100 0.054 0.000 0.979 194 T CB 1.276 70.179 68.868 0.059 0.000 0.943 194 T HN 0.617 nan 8.240 nan 0.000 0.444 195 T N 3.176 117.753 114.554 0.037 0.000 2.779 195 T HA 0.670 5.020 4.350 0.000 0.000 0.280 195 T C 0.073 174.798 174.700 0.042 0.000 0.987 195 T CA -0.868 61.253 62.100 0.036 0.000 0.966 195 T CB 1.153 70.034 68.868 0.022 0.000 0.933 195 T HN 0.739 nan 8.240 nan 0.000 0.442 196 T N -0.400 114.184 114.554 0.050 0.000 2.893 196 T HA 0.797 5.147 4.350 0.000 0.000 0.293 196 T C -0.341 174.394 174.700 0.060 0.000 1.027 196 T CA -0.962 61.168 62.100 0.050 0.000 0.988 196 T CB 1.733 70.632 68.868 0.051 0.000 1.043 196 T HN 0.644 nan 8.240 nan 0.000 0.461 197 T N -0.949 113.642 114.554 0.062 0.000 2.893 197 T HA 0.721 5.071 4.350 0.000 0.000 0.293 197 T C -0.735 173.988 174.700 0.038 0.000 1.027 197 T CA -0.847 61.301 62.100 0.080 0.000 0.988 197 T CB 1.716 70.665 68.868 0.135 0.000 1.043 197 T HN 0.554 nan 8.240 nan 0.000 0.461 198 S N 2.597 118.296 115.700 -0.002 0.000 2.745 198 S HA 0.453 4.923 4.470 0.000 0.000 0.283 198 S C -0.369 174.172 174.600 -0.099 0.000 1.170 198 S CA -0.786 57.391 58.200 -0.038 0.000 1.119 198 S CB 0.153 63.324 63.200 -0.049 0.000 1.035 198 S HN 0.654 nan 8.310 nan 0.000 0.483 199 L N 2.784 123.969 121.223 -0.063 0.000 2.292 199 L HA 0.728 5.068 4.340 0.000 0.000 0.284 199 L C 0.837 177.699 176.870 -0.013 0.000 1.065 199 L CA -0.523 54.272 54.840 -0.076 0.000 0.806 199 L CB 1.071 43.146 42.059 0.026 0.000 1.175 199 L HN 0.668 nan 8.230 nan 0.000 0.431 200 G N 0.804 109.611 108.800 0.011 0.000 2.473 200 G HA2 0.570 4.530 3.960 0.000 0.000 0.321 200 G HA3 0.570 4.530 3.960 0.000 0.000 0.321 200 G C 0.330 175.328 174.900 0.165 0.000 1.200 200 G CA 0.017 45.158 45.100 0.068 0.000 0.963 200 G HN 0.880 nan 8.290 nan 0.000 0.483 201 G N -0.003 108.851 108.800 0.090 0.000 2.684 201 G HA2 -0.348 3.612 3.960 0.000 0.000 0.332 201 G HA3 -0.348 3.612 3.960 0.000 0.000 0.332 201 G C 1.465 176.376 174.900 0.019 0.000 1.306 201 G CA 0.871 46.005 45.100 0.056 0.000 1.002 201 G HN 1.046 nan 8.290 nan 0.000 0.545 202 L N -0.182 121.002 121.223 -0.065 0.000 2.187 202 L HA -0.023 4.317 4.340 0.000 0.000 0.213 202 L C 2.876 179.622 176.870 -0.206 0.000 1.100 202 L CA 1.422 56.157 54.840 -0.177 0.000 0.765 202 L CB -0.441 41.439 42.059 -0.299 0.000 0.904 202 L HN 0.415 nan 8.230 nan 0.000 0.437 203 F N 0.116 120.034 119.950 -0.054 0.000 2.293 203 F HA -0.204 4.323 4.527 0.000 0.000 0.300 203 F C 2.519 178.293 175.800 -0.043 0.000 1.086 203 F CA 1.298 59.258 58.000 -0.067 0.000 1.375 203 F CB -0.245 38.655 39.000 -0.166 0.000 1.045 203 F HN -0.037 nan 8.300 nan 0.000 0.516 204 K N 0.156 120.626 120.400 0.117 0.000 2.063 204 K HA 0.004 4.324 4.320 0.000 0.000 0.204 204 K C 2.191 178.801 176.600 0.016 0.000 1.039 204 K CA 1.426 57.751 56.287 0.063 0.000 0.957 204 K CB -0.545 31.984 32.500 0.048 0.000 0.764 204 K HN -0.038 nan 8.250 nan 0.000 0.447 205 S N 0.050 115.747 115.700 -0.006 0.000 2.351 205 S HA -0.115 4.355 4.470 0.000 0.000 0.220 205 S C 1.032 175.601 174.600 -0.052 0.000 1.035 205 S CA 1.255 59.438 58.200 -0.029 0.000 1.031 205 S CB -0.514 62.664 63.200 -0.036 0.000 0.928 205 S HN 0.340 nan 8.310 nan 0.000 0.433 206 S N 0.865 116.518 115.700 -0.078 0.000 2.439 206 S HA 0.229 4.699 4.470 0.000 0.000 0.282 206 S C 0.757 175.286 174.600 -0.119 0.000 1.170 206 S CA -0.607 57.534 58.200 -0.098 0.000 1.054 206 S CB 1.109 64.237 63.200 -0.120 0.000 0.956 206 S HN 0.430 nan 8.310 nan 0.000 0.490 207 Q N 4.048 123.760 119.800 -0.145 0.000 2.224 207 Q HA -0.162 4.178 4.340 0.000 0.000 0.203 207 Q C 1.791 177.636 176.000 -0.257 0.000 0.970 207 Q CA 1.829 57.465 55.803 -0.278 0.000 0.865 207 Q CB -0.112 28.461 28.738 -0.276 0.000 0.922 207 Q HN 0.881 nan 8.270 nan 0.000 0.445 208 N N -0.868 117.755 118.700 -0.128 0.000 2.058 208 N HA -0.148 4.592 4.740 0.000 0.000 0.191 208 N C 1.472 176.962 175.510 -0.033 0.000 1.037 208 N CA 2.414 55.428 53.050 -0.060 0.000 0.848 208 N CB -0.375 38.082 38.487 -0.051 0.000 1.021 208 N HN 0.094 nan 8.380 nan 0.000 0.422 209 T N 0.195 114.700 114.554 -0.082 0.000 2.737 209 T HA -0.109 4.241 4.350 0.000 0.000 0.265 209 T C 1.817 176.546 174.700 0.048 0.000 1.038 209 T CA 1.084 63.117 62.100 -0.111 0.000 1.144 209 T CB -0.320 68.348 68.868 -0.333 0.000 0.866 209 T HN 0.296 nan 8.240 nan 0.000 0.434 210 R N 0.479 121.011 120.500 0.053 0.000 2.097 210 R HA -0.170 4.170 4.340 0.000 0.000 0.236 210 R C 2.186 178.705 176.300 0.366 0.000 1.135 210 R CA 1.998 58.228 56.100 0.217 0.000 0.934 210 R CB -0.430 29.899 30.300 0.049 0.000 0.846 210 R HN 0.616 nan 8.270 nan 0.000 0.431 211 H N -0.787 118.372 119.070 0.149 0.000 2.495 211 H HA -0.027 4.529 4.556 0.000 0.000 0.287 211 H C 1.855 177.253 175.328 0.117 0.000 1.033 211 H CA 0.803 56.923 56.048 0.120 0.000 1.307 211 H CB 0.262 30.068 29.762 0.074 0.000 1.401 211 H HN 0.481 nan 8.280 nan 0.000 0.555 212 E N 0.488 120.838 120.200 0.250 0.000 2.072 212 E HA -0.153 4.197 4.350 0.000 0.000 0.191 212 E C 1.655 178.384 176.600 0.215 0.000 0.985 212 E CA 0.770 57.282 56.400 0.186 0.000 0.801 212 E CB -0.028 29.762 29.700 0.151 0.000 0.750 212 E HN 0.338 nan 8.360 nan 0.000 0.452 213 F N 1.632 121.699 119.950 0.196 0.000 2.060 213 F HA -0.162 4.365 4.527 0.000 0.000 0.295 213 F C 1.943 177.798 175.800 0.092 0.000 1.120 213 F CA 1.333 59.442 58.000 0.182 0.000 1.205 213 F CB -0.323 38.856 39.000 0.298 0.000 0.986 213 F HN -0.103 nan 8.300 nan 0.000 0.470 214 L N 0.376 121.652 121.223 0.088 0.000 2.043 214 L HA -0.267 4.073 4.340 0.000 0.000 0.212 214 L C 2.738 179.530 176.870 -0.131 0.000 1.075 214 L CA 1.964 56.765 54.840 -0.064 0.000 0.752 214 L CB -0.893 41.236 42.059 0.117 0.000 0.891 214 L HN 0.201 nan 8.230 nan 0.000 0.432 215 R N 0.686 121.163 120.500 -0.039 0.000 2.081 215 R HA -0.177 4.163 4.340 0.000 0.000 0.235 215 R C 2.265 178.534 176.300 -0.052 0.000 1.131 215 R CA 1.501 57.593 56.100 -0.013 0.000 0.960 215 R CB -0.260 30.066 30.300 0.044 0.000 0.856 215 R HN 0.324 nan 8.270 nan 0.000 0.436 216 A N 0.959 123.667 122.820 -0.187 0.000 2.015 216 A HA 0.068 4.388 4.320 0.000 0.000 0.219 216 A C 0.902 178.075 177.584 -0.684 0.000 1.163 216 A CA 0.573 52.354 52.037 -0.426 0.000 0.646 216 A CB -0.154 18.661 19.000 -0.309 0.000 0.806 216 A HN 0.160 nan 8.150 nan 0.000 0.448 217 V N 0.309 119.905 119.914 -0.530 0.000 2.673 217 V HA 0.258 4.378 4.120 0.000 0.000 0.303 217 V C 0.760 176.717 176.094 -0.227 0.000 1.046 217 V CA 0.347 62.385 62.300 -0.437 0.000 1.126 217 V CB 0.038 31.608 31.823 -0.421 0.000 0.934 217 V HN 0.817 nan 8.190 nan 0.000 0.487 218 R N 3.439 123.839 120.500 -0.168 0.000 2.233 218 R HA -0.166 4.174 4.340 0.000 0.000 0.355 218 R C -1.315 175.093 176.300 0.180 0.000 1.099 218 R CA 0.506 56.582 56.100 -0.041 0.000 0.867 218 R CB -1.961 28.320 30.300 -0.033 0.000 2.603 218 R HN 0.878 nan 8.270 nan 0.000 0.487 219 H N 3.869 122.889 119.070 -0.083 0.000 2.887 219 H HA 0.286 4.842 4.556 0.000 0.000 0.300 219 H C -0.450 174.867 175.328 -0.019 0.000 1.038 219 H CA -0.634 55.395 56.048 -0.031 0.000 1.352 219 H CB 0.674 30.421 29.762 -0.024 0.000 1.473 219 H HN 0.339 nan 8.280 nan 0.000 0.503 220 H N 3.922 123.029 119.070 0.062 0.000 3.217 220 H HA -0.075 4.481 4.556 0.000 0.000 0.272 220 H C 0.303 175.645 175.328 0.024 0.000 0.929 220 H CA 0.815 56.880 56.048 0.029 0.000 1.425 220 H CB -0.326 29.438 29.762 0.004 0.000 1.505 220 H HN 0.792 nan 8.280 nan 0.000 0.542 221 N N 0.000 118.786 118.700 0.143 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.112 53.050 0.103 0.000 0.885 221 N CB 0.000 38.557 38.487 0.118 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667