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_M 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 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.110 63.100 0.016 0.000 0.800 1 P CB 0.000 31.707 31.700 0.012 0.000 0.726 2 S N -0.600 115.112 115.700 0.020 0.000 2.761 2 S HA 0.510 4.980 4.470 0.000 0.000 0.290 2 S C -1.460 173.156 174.600 0.026 0.000 1.222 2 S CA -0.767 57.446 58.200 0.022 0.000 0.954 2 S CB -0.041 63.167 63.200 0.013 0.000 1.281 2 S HN 0.079 nan 8.310 nan 0.000 0.527 3 L N 2.840 124.077 121.223 0.022 0.000 2.467 3 L HA 0.325 4.665 4.340 0.000 0.000 0.270 3 L C 0.929 177.803 176.870 0.008 0.000 1.205 3 L CA -0.318 54.534 54.840 0.021 0.000 0.828 3 L CB 0.616 42.671 42.059 -0.007 0.000 1.101 3 L HN 0.811 nan 8.230 nan 0.000 0.479 4 S N 1.439 117.150 115.700 0.019 0.000 2.600 4 S HA 0.145 4.615 4.470 0.000 0.000 0.265 4 S C 0.833 175.425 174.600 -0.013 0.000 1.325 4 S CA -0.676 57.537 58.200 0.022 0.000 1.002 4 S CB 1.193 64.435 63.200 0.070 0.000 0.921 4 S HN 0.594 nan 8.310 nan 0.000 0.554 5 K N 0.859 121.257 120.400 -0.004 0.000 2.063 5 K HA -0.173 4.147 4.320 0.000 0.000 0.208 5 K C 2.037 178.614 176.600 -0.038 0.000 1.048 5 K CA 2.036 58.311 56.287 -0.020 0.000 0.928 5 K CB -0.337 32.161 32.500 -0.004 0.000 0.713 5 K HN 0.647 nan 8.250 nan 0.000 0.442 6 E N 0.759 120.958 120.200 -0.001 0.000 2.051 6 E HA -0.163 4.187 4.350 0.000 0.000 0.192 6 E C 1.950 178.415 176.600 -0.225 0.000 0.991 6 E CA 1.359 57.765 56.400 0.010 0.000 0.799 6 E CB -0.332 29.493 29.700 0.208 0.000 0.748 6 E HN 0.342 nan 8.360 nan 0.000 0.449 7 A N 1.228 123.836 122.820 -0.353 0.000 1.883 7 A HA -0.182 4.138 4.320 0.000 0.000 0.217 7 A C 2.395 179.679 177.584 -0.499 0.000 1.186 7 A CA 2.266 53.863 52.037 -0.734 0.000 0.624 7 A CB -1.093 17.736 19.000 -0.286 0.000 0.822 7 A HN 0.297 nan 8.150 nan 0.000 0.444 8 A N -0.272 122.384 122.820 -0.274 0.000 1.851 8 A HA -0.101 4.219 4.320 0.000 0.000 0.216 8 A C 2.215 179.680 177.584 -0.197 0.000 1.195 8 A CA 1.631 53.544 52.037 -0.207 0.000 0.622 8 A CB -0.798 18.129 19.000 -0.121 0.000 0.831 8 A HN 0.484 nan 8.150 nan 0.000 0.444 9 L N -0.535 120.597 121.223 -0.151 0.000 2.013 9 L HA -0.212 4.128 4.340 0.000 0.000 0.212 9 L C 2.593 179.402 176.870 -0.102 0.000 1.073 9 L CA 1.425 56.201 54.840 -0.107 0.000 0.753 9 L CB -0.660 41.363 42.059 -0.060 0.000 0.890 9 L HN 0.278 nan 8.230 nan 0.000 0.432 10 V N -0.765 119.075 119.914 -0.122 0.000 2.295 10 V HA -0.330 3.790 4.120 0.000 0.000 0.246 10 V C 2.511 178.613 176.094 0.014 0.000 1.049 10 V CA 2.143 64.434 62.300 -0.015 0.000 1.024 10 V CB -0.753 31.076 31.823 0.011 0.000 0.648 10 V HN 0.516 nan 8.190 nan 0.000 0.447 11 H N 0.788 119.657 119.070 -0.334 0.000 2.352 11 H HA -0.165 4.391 4.556 0.000 0.000 0.299 11 H C 2.235 177.443 175.328 -0.201 0.000 1.097 11 H CA 2.319 58.114 56.048 -0.422 0.000 1.311 11 H CB -0.155 29.039 29.762 -0.947 0.000 1.377 11 H HN 0.561 nan 8.280 nan 0.000 0.504 12 E N -0.109 119.904 120.200 -0.312 0.000 2.051 12 E HA -0.143 4.207 4.350 0.000 0.000 0.192 12 E C 2.458 178.960 176.600 -0.164 0.000 0.991 12 E CA 1.013 57.236 56.400 -0.295 0.000 0.799 12 E CB -0.227 29.353 29.700 -0.200 0.000 0.748 12 E HN 0.573 nan 8.360 nan 0.000 0.449 13 A N 1.214 123.979 122.820 -0.092 0.000 1.908 13 A HA -0.193 4.127 4.320 0.000 0.000 0.218 13 A C 2.211 179.778 177.584 -0.029 0.000 1.181 13 A CA 1.219 53.229 52.037 -0.046 0.000 0.627 13 A CB -0.692 18.298 19.000 -0.017 0.000 0.818 13 A HN 0.141 nan 8.150 nan 0.000 0.445 14 L N -0.721 120.506 121.223 0.006 0.000 2.027 14 L HA -0.152 4.188 4.340 0.000 0.000 0.206 14 L C 2.568 179.447 176.870 0.015 0.000 1.074 14 L CA 1.130 55.992 54.840 0.038 0.000 0.745 14 L CB -0.585 41.562 42.059 0.147 0.000 0.898 14 L HN 0.258 nan 8.230 nan 0.000 0.433 15 V N 0.185 120.081 119.914 -0.030 0.000 2.343 15 V HA -0.313 3.807 4.120 0.000 0.000 0.247 15 V C 2.788 178.849 176.094 -0.056 0.000 1.051 15 V CA 1.806 64.070 62.300 -0.060 0.000 1.036 15 V CB -0.931 30.777 31.823 -0.191 0.000 0.654 15 V HN 0.492 nan 8.190 nan 0.000 0.451 16 A N 0.144 122.921 122.820 -0.071 0.000 1.917 16 A HA -0.255 4.065 4.320 0.000 0.000 0.219 16 A C 2.214 179.778 177.584 -0.034 0.000 1.182 16 A CA 2.124 54.129 52.037 -0.054 0.000 0.633 16 A CB -0.453 18.513 19.000 -0.056 0.000 0.819 16 A HN 0.476 nan 8.150 nan 0.000 0.448 17 R N -1.242 119.242 120.500 -0.027 0.000 2.310 17 R HA 0.267 4.607 4.340 0.000 0.000 0.202 17 R C 1.198 177.490 176.300 -0.014 0.000 0.933 17 R CA 0.589 56.677 56.100 -0.020 0.000 1.054 17 R CB -0.563 29.725 30.300 -0.020 0.000 0.985 17 R HN 0.817 nan 8.270 nan 0.000 0.489 18 G N 0.525 109.318 108.800 -0.011 0.000 2.246 18 G HA2 -0.256 3.704 3.960 0.000 0.000 0.273 18 G HA3 -0.256 3.704 3.960 0.000 0.000 0.273 18 G C 0.365 175.267 174.900 0.004 0.000 1.055 18 G CA 0.283 45.381 45.100 -0.003 0.000 0.851 18 G HN 0.384 nan 8.290 nan 0.000 0.500 19 L N -0.811 120.417 121.223 0.008 0.000 2.693 19 L HA 0.257 4.597 4.340 0.000 0.000 0.235 19 L C 1.148 178.037 176.870 0.031 0.000 1.127 19 L CA -0.368 54.475 54.840 0.004 0.000 0.914 19 L CB 0.094 42.138 42.059 -0.024 0.000 1.193 19 L HN 0.153 nan 8.230 nan 0.000 0.502 20 E N 1.229 121.472 120.200 0.073 0.000 2.415 20 E HA 0.055 4.405 4.350 0.000 0.000 0.262 20 E C -0.025 176.627 176.600 0.087 0.000 1.038 20 E CA 0.231 56.709 56.400 0.129 0.000 0.921 20 E CB 0.859 30.676 29.700 0.195 0.000 0.950 20 E HN -0.003 nan 8.360 nan 0.000 0.438 21 T N 4.252 118.863 114.554 0.095 0.000 2.930 21 T HA 0.124 4.474 4.350 0.000 0.000 0.306 21 T C -2.156 172.564 174.700 0.033 0.000 1.045 21 T CA -0.986 61.141 62.100 0.044 0.000 1.134 21 T CB 0.221 69.104 68.868 0.024 0.000 0.961 21 T HN 0.140 nan 8.240 nan 0.000 0.545 22 P HA 0.189 nan 4.420 nan 0.000 0.257 22 P C -1.000 176.296 177.300 -0.007 0.000 1.359 22 P CA -0.012 63.089 63.100 0.003 0.000 1.239 22 P CB -0.113 31.582 31.700 -0.009 0.000 1.549 23 L N 3.453 124.684 121.223 0.014 0.000 2.381 23 L HA 0.491 4.831 4.340 0.000 0.000 0.268 23 L C -0.193 176.691 176.870 0.023 0.000 0.997 23 L CA -0.812 54.033 54.840 0.009 0.000 0.818 23 L CB 1.795 43.865 42.059 0.019 0.000 1.310 23 L HN 0.077 nan 8.230 nan 0.000 0.416 24 R N 3.987 124.493 120.500 0.011 0.000 2.428 24 R HA 0.548 4.888 4.340 0.000 0.000 0.294 24 R C -2.197 174.113 176.300 0.017 0.000 1.000 24 R CA -1.613 54.494 56.100 0.011 0.000 0.960 24 R CB 0.419 30.718 30.300 -0.001 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 0.001 0.000 1.208 25 P CA -0.911 62.201 63.100 0.020 0.000 0.777 25 P CB 0.067 31.775 31.700 0.014 0.000 0.875 26 P HA -0.067 nan 4.420 nan 0.000 0.250 26 P C 0.770 178.044 177.300 -0.044 0.000 1.198 26 P CA 0.434 63.535 63.100 0.003 0.000 1.118 26 P CB -0.117 31.596 31.700 0.022 0.000 1.208 27 V N 2.021 121.881 119.914 -0.089 0.000 2.407 27 V HA -0.169 3.951 4.120 0.000 0.000 0.248 27 V C 0.684 176.499 176.094 -0.466 0.000 1.055 27 V CA 1.541 63.684 62.300 -0.263 0.000 1.049 27 V CB -0.998 30.668 31.823 -0.261 0.000 0.662 27 V HN 0.594 nan 8.190 nan 0.000 0.455 28 H N -1.852 117.233 119.070 0.024 0.000 2.954 28 H HA 0.344 4.900 4.556 0.000 0.000 0.361 28 H C -0.604 174.739 175.328 0.025 0.000 1.122 28 H CA -0.604 55.458 56.048 0.023 0.000 1.217 28 H CB 1.226 31.002 29.762 0.023 0.000 1.776 28 H HN 0.164 nan 8.280 nan 0.000 0.533 29 E N 3.200 123.490 120.200 0.150 0.000 2.346 29 E HA 0.062 4.412 4.350 0.000 0.000 0.317 29 E C -0.463 176.187 176.600 0.082 0.000 1.404 29 E CA -0.181 56.274 56.400 0.092 0.000 1.534 29 E CB 0.348 30.088 29.700 0.067 0.000 1.309 29 E HN 0.311 nan 8.360 nan 0.000 0.499 30 M N 1.929 121.584 119.600 0.091 0.000 2.188 30 M HA 0.087 4.567 4.480 0.000 0.000 0.357 30 M C 0.002 176.332 176.300 0.051 0.000 1.204 30 M CA -0.473 54.864 55.300 0.061 0.000 1.095 30 M CB 0.851 33.487 32.600 0.062 0.000 1.604 30 M HN 0.080 nan 8.290 nan 0.000 0.464 31 D N 3.141 123.563 120.400 0.038 0.000 2.488 31 D HA -0.053 4.587 4.640 0.000 0.000 0.238 31 D C 0.420 176.741 176.300 0.035 0.000 1.138 31 D CA 0.332 54.352 54.000 0.034 0.000 0.873 31 D CB 0.755 41.571 40.800 0.026 0.000 1.183 31 D HN 0.744 nan 8.370 nan 0.000 0.458 32 N N 2.840 121.562 118.700 0.036 0.000 2.132 32 N HA -0.228 4.512 4.740 0.000 0.000 0.191 32 N C 1.287 176.813 175.510 0.026 0.000 1.015 32 N CA 1.479 54.550 53.050 0.035 0.000 0.864 32 N CB -0.026 38.480 38.487 0.031 0.000 1.006 32 N HN 0.587 nan 8.380 nan 0.000 0.430 33 E N -0.566 119.647 120.200 0.022 0.000 2.118 33 E HA -0.158 4.192 4.350 0.000 0.000 0.195 33 E C 1.597 178.207 176.600 0.017 0.000 0.992 33 E CA 1.524 57.934 56.400 0.017 0.000 0.804 33 E CB -0.172 29.541 29.700 0.022 0.000 0.741 33 E HN 0.426 nan 8.360 nan 0.000 0.458 34 T N 0.639 115.206 114.554 0.021 0.000 2.737 34 T HA -0.094 4.256 4.350 0.000 0.000 0.265 34 T C 1.794 176.511 174.700 0.028 0.000 1.038 34 T CA 0.829 62.941 62.100 0.020 0.000 1.144 34 T CB -0.119 68.760 68.868 0.019 0.000 0.866 34 T HN 0.114 nan 8.240 nan 0.000 0.434 35 R N 1.085 121.610 120.500 0.042 0.000 2.091 35 R HA -0.038 4.302 4.340 0.000 0.000 0.238 35 R C 2.550 178.884 176.300 0.057 0.000 1.136 35 R CA 1.206 57.344 56.100 0.063 0.000 0.959 35 R CB -0.163 30.182 30.300 0.075 0.000 0.856 35 R HN 0.389 nan 8.270 nan 0.000 0.437 36 K N 0.231 120.646 120.400 0.025 0.000 2.097 36 K HA -0.090 4.230 4.320 0.000 0.000 0.205 36 K C 2.303 178.889 176.600 -0.024 0.000 1.050 36 K CA 1.712 57.989 56.287 -0.017 0.000 0.938 36 K CB -0.039 32.417 32.500 -0.074 0.000 0.718 36 K HN 0.206 nan 8.250 nan 0.000 0.442 37 S N 1.402 117.099 115.700 -0.005 0.000 2.383 37 S HA -0.081 4.389 4.470 0.000 0.000 0.227 37 S C 2.083 176.672 174.600 -0.019 0.000 1.026 37 S CA 0.728 58.926 58.200 -0.003 0.000 0.981 37 S CB -0.560 62.643 63.200 0.006 0.000 0.818 37 S HN 0.155 nan 8.310 nan 0.000 0.472 38 L N 0.840 122.059 121.223 -0.006 0.000 2.017 38 L HA -0.004 4.336 4.340 0.000 0.000 0.208 38 L C 2.668 179.538 176.870 -0.001 0.000 1.073 38 L CA 1.339 56.160 54.840 -0.032 0.000 0.745 38 L CB -0.619 41.463 42.059 0.039 0.000 0.894 38 L HN 0.296 nan 8.230 nan 0.000 0.432 39 I N -0.082 120.557 120.570 0.115 0.000 2.226 39 I HA -0.271 3.899 4.170 0.000 0.000 0.245 39 I C 2.830 179.013 176.117 0.109 0.000 1.100 39 I CA 1.116 62.538 61.300 0.203 0.000 1.374 39 I CB -0.473 37.645 38.000 0.196 0.000 1.057 39 I HN 0.204 nan 8.210 nan 0.000 0.413 40 A N 1.066 123.899 122.820 0.022 0.000 1.908 40 A HA -0.154 4.166 4.320 0.000 0.000 0.218 40 A C 2.441 180.023 177.584 -0.003 0.000 1.181 40 A CA 1.975 54.011 52.037 -0.001 0.000 0.627 40 A CB -1.451 17.544 19.000 -0.009 0.000 0.818 40 A HN 0.466 nan 8.150 nan 0.000 0.445 41 G N -1.157 107.609 108.800 -0.057 0.000 2.446 41 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 41 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 41 G C 1.495 176.343 174.900 -0.087 0.000 1.168 41 G CA 1.166 46.200 45.100 -0.110 0.000 0.771 41 G HN 0.657 nan 8.290 nan 0.000 0.551 42 H N -0.112 118.979 119.070 0.035 0.000 2.387 42 H HA -0.007 4.549 4.556 0.000 0.000 0.299 42 H C 2.727 178.078 175.328 0.039 0.000 1.099 42 H CA 1.362 57.435 56.048 0.042 0.000 1.315 42 H CB -0.154 29.645 29.762 0.061 0.000 1.380 42 H HN 0.225 nan 8.280 nan 0.000 0.513 43 M N 0.043 119.731 119.600 0.147 0.000 2.254 43 M HA -0.079 4.401 4.480 0.000 0.000 0.265 43 M C 2.196 178.528 176.300 0.053 0.000 1.066 43 M CA 0.870 56.220 55.300 0.083 0.000 1.123 43 M CB -1.062 31.556 32.600 0.031 0.000 1.388 43 M HN 0.129 nan 8.290 nan 0.000 0.425 44 T N 0.619 115.196 114.554 0.039 0.000 2.708 44 T HA -0.128 4.222 4.350 0.000 0.000 0.266 44 T C 1.787 176.506 174.700 0.031 0.000 1.037 44 T CA 1.218 63.333 62.100 0.024 0.000 1.146 44 T CB -0.079 68.795 68.868 0.010 0.000 0.865 44 T HN 0.305 nan 8.240 nan 0.000 0.435 45 E N 0.986 121.212 120.200 0.043 0.000 2.038 45 E HA -0.067 4.283 4.350 0.000 0.000 0.195 45 E C 2.329 178.960 176.600 0.052 0.000 1.000 45 E CA 0.908 57.338 56.400 0.050 0.000 0.803 45 E CB -0.520 29.226 29.700 0.076 0.000 0.750 45 E HN 0.507 nan 8.360 nan 0.000 0.448 46 I N 0.730 121.339 120.570 0.065 0.000 2.151 46 I HA -0.320 3.850 4.170 0.000 0.000 0.243 46 I C 2.650 178.791 176.117 0.041 0.000 1.080 46 I CA 1.264 62.598 61.300 0.056 0.000 1.339 46 I CB -0.357 37.684 38.000 0.067 0.000 1.039 46 I HN 0.110 nan 8.210 nan 0.000 0.409 47 M N -0.280 119.342 119.600 0.037 0.000 2.159 47 M HA -0.247 4.233 4.480 0.000 0.000 0.263 47 M C 2.320 178.633 176.300 0.022 0.000 1.063 47 M CA 1.800 57.116 55.300 0.026 0.000 1.110 47 M CB -0.410 32.203 32.600 0.021 0.000 1.374 47 M HN 0.257 nan 8.290 nan 0.000 0.411 48 Q N 0.329 120.142 119.800 0.023 0.000 2.079 48 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 48 Q C 2.031 178.043 176.000 0.019 0.000 0.974 48 Q CA 1.173 56.987 55.803 0.019 0.000 0.840 48 Q CB -0.194 28.555 28.738 0.018 0.000 0.898 48 Q HN 0.525 nan 8.270 nan 0.000 0.430 49 L N 0.229 121.467 121.223 0.024 0.000 2.265 49 L HA -0.156 4.184 4.340 0.000 0.000 0.215 49 L C 1.759 178.642 176.870 0.020 0.000 1.117 49 L CA 0.728 55.582 54.840 0.022 0.000 0.782 49 L CB -0.130 41.945 42.059 0.026 0.000 0.914 49 L HN 0.244 nan 8.230 nan 0.000 0.441 50 L N -0.628 120.608 121.223 0.022 0.000 2.592 50 L HA 0.113 4.453 4.340 0.000 0.000 0.227 50 L C 0.348 177.228 176.870 0.016 0.000 1.127 50 L CA -0.141 54.711 54.840 0.020 0.000 0.884 50 L CB -0.164 41.909 42.059 0.023 0.000 1.065 50 L HN 0.329 nan 8.230 nan 0.000 0.457 51 N N 0.328 119.037 118.700 0.015 0.000 2.747 51 N HA -0.168 4.572 4.740 0.000 0.000 0.249 51 N C -0.280 175.237 175.510 0.010 0.000 1.107 51 N CA 0.748 53.805 53.050 0.012 0.000 0.707 51 N CB -1.699 36.794 38.487 0.011 0.000 1.054 51 N HN 0.301 nan 8.380 nan 0.000 0.555 52 L N 0.557 121.787 121.223 0.011 0.000 2.349 52 L HA 0.201 4.541 4.340 0.000 0.000 0.275 52 L C 0.949 177.823 176.870 0.007 0.000 1.115 52 L CA -0.431 54.414 54.840 0.009 0.000 0.820 52 L CB 0.579 42.644 42.059 0.010 0.000 1.135 52 L HN -0.067 nan 8.230 nan 0.000 0.445 53 D N 3.316 123.719 120.400 0.005 0.000 2.416 53 D HA 0.102 4.742 4.640 0.000 0.000 0.240 53 D C 0.955 177.256 176.300 0.002 0.000 1.250 53 D CA 0.053 54.055 54.000 0.003 0.000 0.967 53 D CB 0.496 41.297 40.800 0.002 0.000 1.059 53 D HN 0.398 nan 8.370 nan 0.000 0.512 54 L N 2.400 123.625 121.223 0.002 0.000 2.642 54 L HA -0.055 4.285 4.340 0.000 0.000 0.236 54 L C 2.061 178.930 176.870 -0.002 0.000 1.169 54 L CA 0.453 55.293 54.840 0.001 0.000 0.851 54 L CB -0.222 41.839 42.059 0.003 0.000 0.968 54 L HN 0.413 nan 8.230 nan 0.000 0.453 55 A N -0.887 121.931 122.820 -0.002 0.000 2.072 55 A HA -0.102 4.218 4.320 0.000 0.000 0.216 55 A C 0.867 178.447 177.584 -0.006 0.000 1.156 55 A CA 0.088 52.122 52.037 -0.005 0.000 0.701 55 A CB -0.260 18.737 19.000 -0.004 0.000 0.816 55 A HN 0.363 nan 8.150 nan 0.000 0.458 56 D N 0.518 120.915 120.400 -0.005 0.000 2.458 56 D HA 0.106 4.746 4.640 0.000 0.000 0.243 56 D C 0.933 177.228 176.300 -0.009 0.000 1.146 56 D CA 0.469 54.465 54.000 -0.006 0.000 0.877 56 D CB 0.717 41.514 40.800 -0.005 0.000 1.176 56 D HN 0.346 nan 8.370 nan 0.000 0.461 57 D N 1.587 121.981 120.400 -0.010 0.000 2.190 57 D HA -0.229 4.411 4.640 0.000 0.000 0.200 57 D C 1.603 177.894 176.300 -0.014 0.000 0.992 57 D CA 1.284 55.276 54.000 -0.013 0.000 0.854 57 D CB -0.574 40.218 40.800 -0.014 0.000 0.936 57 D HN 0.262 nan 8.370 nan 0.000 0.462 58 S N -1.106 114.588 115.700 -0.011 0.000 2.428 58 S HA 0.057 4.527 4.470 0.000 0.000 0.230 58 S C 1.856 176.450 174.600 -0.010 0.000 1.014 58 S CA 0.365 58.558 58.200 -0.011 0.000 0.957 58 S CB -0.183 63.011 63.200 -0.010 0.000 0.784 58 S HN 0.326 nan 8.310 nan 0.000 0.499 59 L N 0.228 121.446 121.223 -0.008 0.000 2.470 59 L HA 0.256 4.596 4.340 0.000 0.000 0.219 59 L C 2.363 179.230 176.870 -0.005 0.000 1.071 59 L CA 0.289 55.126 54.840 -0.006 0.000 0.850 59 L CB -0.383 41.675 42.059 -0.003 0.000 1.040 59 L HN 0.362 nan 8.230 nan 0.000 0.475 60 M N 0.286 119.882 119.600 -0.008 0.000 2.103 60 M HA -0.278 4.202 4.480 0.000 0.000 0.255 60 M C 1.605 177.901 176.300 -0.008 0.000 1.074 60 M CA 1.942 57.236 55.300 -0.009 0.000 1.090 60 M CB 0.065 32.655 32.600 -0.016 0.000 1.325 60 M HN 0.145 nan 8.290 nan 0.000 0.403 61 E N -0.835 119.358 120.200 -0.011 0.000 2.479 61 E HA 0.018 4.368 4.350 0.000 0.000 0.193 61 E C 1.703 178.321 176.600 0.029 0.000 1.049 61 E CA 0.619 57.018 56.400 -0.001 0.000 0.870 61 E CB -0.129 29.553 29.700 -0.030 0.000 0.944 61 E HN 0.555 nan 8.360 nan 0.000 0.492 62 T N 1.623 116.182 114.554 0.009 0.000 2.635 62 T HA -0.148 4.202 4.350 0.000 0.000 0.267 62 T C -0.811 173.885 174.700 -0.007 0.000 1.040 62 T CA 1.504 63.602 62.100 -0.003 0.000 1.156 62 T CB -1.180 67.681 68.868 -0.012 0.000 0.863 62 T HN 0.152 nan 8.240 nan 0.000 0.430 63 P HA -0.184 nan 4.420 nan 0.000 0.216 63 P C 1.464 178.762 177.300 -0.003 0.000 1.154 63 P CA 1.204 64.303 63.100 -0.001 0.000 0.865 63 P CB -0.146 31.565 31.700 0.019 0.000 0.789 64 H N -0.200 118.841 119.070 -0.049 0.000 2.357 64 H HA -0.013 4.543 4.556 0.000 0.000 0.301 64 H C 1.997 177.286 175.328 -0.065 0.000 1.082 64 H CA 1.490 57.511 56.048 -0.046 0.000 1.342 64 H CB -0.018 29.724 29.762 -0.034 0.000 1.389 64 H HN -0.000 nan 8.280 nan 0.000 0.511 65 R N -0.091 120.448 120.500 0.065 0.000 2.081 65 R HA -0.067 4.273 4.340 0.000 0.000 0.235 65 R C 2.741 178.953 176.300 -0.146 0.000 1.131 65 R CA 1.485 57.578 56.100 -0.011 0.000 0.960 65 R CB -0.052 30.248 30.300 0.001 0.000 0.856 65 R HN 0.336 nan 8.270 nan 0.000 0.436 66 I N 0.449 120.900 120.570 -0.198 0.000 2.252 66 I HA -0.242 3.928 4.170 0.000 0.000 0.245 66 I C 2.615 178.444 176.117 -0.481 0.000 1.102 66 I CA 1.138 62.201 61.300 -0.394 0.000 1.385 66 I CB -0.465 37.291 38.000 -0.406 0.000 1.064 66 I HN 0.194 nan 8.210 nan 0.000 0.414 67 A N 0.919 123.560 122.820 -0.298 0.000 1.883 67 A HA -0.278 4.042 4.320 0.000 0.000 0.217 67 A C 2.420 179.909 177.584 -0.160 0.000 1.186 67 A CA 2.031 53.955 52.037 -0.189 0.000 0.624 67 A CB -0.581 18.323 19.000 -0.160 0.000 0.822 67 A HN 0.355 nan 8.150 nan 0.000 0.444 68 K N -0.953 119.305 120.400 -0.236 0.000 2.057 68 K HA -0.152 4.168 4.320 0.000 0.000 0.207 68 K C 2.164 178.697 176.600 -0.111 0.000 1.049 68 K CA 1.713 57.893 56.287 -0.178 0.000 0.931 68 K CB -0.258 32.129 32.500 -0.189 0.000 0.714 68 K HN 0.544 nan 8.250 nan 0.000 0.440 69 M N -0.122 119.391 119.600 -0.145 0.000 2.086 69 M HA -0.214 4.266 4.480 0.000 0.000 0.261 69 M C 1.668 177.917 176.300 -0.085 0.000 1.067 69 M CA 1.594 56.811 55.300 -0.138 0.000 1.116 69 M CB -0.145 32.345 32.600 -0.185 0.000 1.348 69 M HN 0.145 nan 8.290 nan 0.000 0.407 70 Y N -0.109 120.076 120.300 -0.192 0.000 2.114 70 Y HA -0.164 4.386 4.550 0.000 0.000 0.284 70 Y C 2.551 178.449 175.900 -0.003 0.000 1.143 70 Y CA 1.330 59.340 58.100 -0.150 0.000 1.135 70 Y CB -1.355 37.160 38.460 0.091 0.000 0.980 70 Y HN 0.077 nan 8.280 nan 0.000 0.499 71 V N 0.001 120.026 119.914 0.186 0.000 2.302 71 V HA -0.187 3.933 4.120 0.000 0.000 0.243 71 V C 1.762 177.886 176.094 0.051 0.000 1.036 71 V CA 2.100 64.471 62.300 0.118 0.000 1.020 71 V CB -0.423 31.449 31.823 0.082 0.000 0.657 71 V HN 0.252 nan 8.190 nan 0.000 0.453 72 D N -0.979 119.425 120.400 0.006 0.000 2.305 72 D HA 0.018 4.658 4.640 0.000 0.000 0.206 72 D C 1.732 178.010 176.300 -0.037 0.000 0.974 72 D CA 0.618 54.610 54.000 -0.014 0.000 0.871 72 D CB 0.529 41.315 40.800 -0.024 0.000 0.947 72 D HN 0.606 nan 8.370 nan 0.000 0.516 73 E N 0.297 120.454 120.200 -0.072 0.000 2.831 73 E HA 0.150 4.500 4.350 0.000 0.000 0.254 73 E C 2.089 178.586 176.600 -0.172 0.000 1.015 73 E CA -0.275 56.060 56.400 -0.108 0.000 1.016 73 E CB -0.065 29.567 29.700 -0.114 0.000 2.665 73 E HN 0.044 nan 8.360 nan 0.000 0.583 74 I N -0.540 119.852 120.570 -0.296 0.000 2.623 74 I HA -0.138 4.032 4.170 0.000 0.000 0.261 74 I C 0.684 176.543 176.117 -0.428 0.000 1.204 74 I CA 1.366 62.407 61.300 -0.432 0.000 1.444 74 I CB -0.121 37.520 38.000 -0.599 0.000 1.094 74 I HN 0.011 nan 8.210 nan 0.000 0.451 75 F N 1.144 121.014 119.950 -0.134 0.000 2.735 75 F HA 0.268 4.795 4.527 0.000 0.000 0.308 75 F C 2.256 177.949 175.800 -0.178 0.000 1.112 75 F CA -0.460 57.428 58.000 -0.187 0.000 1.235 75 F CB -0.647 38.230 39.000 -0.206 0.000 1.027 75 F HN 0.097 nan 8.300 nan 0.000 0.528 76 S N -0.555 115.131 115.700 -0.024 0.000 2.440 76 S HA -0.150 4.320 4.470 0.000 0.000 0.238 76 S C 2.333 176.838 174.600 -0.159 0.000 1.010 76 S CA 1.249 59.419 58.200 -0.050 0.000 0.972 76 S CB -0.956 62.219 63.200 -0.041 0.000 0.774 76 S HN 0.399 nan 8.310 nan 0.000 0.501 77 G N 1.388 109.981 108.800 -0.346 0.000 2.559 77 G HA2 0.051 4.011 3.960 0.000 0.000 0.216 77 G HA3 0.051 4.011 3.960 0.000 0.000 0.216 77 G C 1.261 175.635 174.900 -0.877 0.000 1.126 77 G CA 0.492 45.020 45.100 -0.953 0.000 0.778 77 G HN 0.544 nan 8.290 nan 0.000 0.543 78 L N -0.131 120.872 121.223 -0.367 0.000 2.217 78 L HA 0.085 4.425 4.340 0.000 0.000 0.211 78 L C 0.771 177.571 176.870 -0.118 0.000 1.107 78 L CA 0.318 55.028 54.840 -0.218 0.000 0.783 78 L CB -0.035 41.956 42.059 -0.114 0.000 0.919 78 L HN 0.071 nan 8.230 nan 0.000 0.442 79 D N -1.168 119.194 120.400 -0.063 0.000 2.347 79 D HA 0.028 4.668 4.640 0.000 0.000 0.235 79 D C 0.540 176.932 176.300 0.154 0.000 1.149 79 D CA -0.305 53.732 54.000 0.061 0.000 0.850 79 D CB 0.791 41.630 40.800 0.065 0.000 1.061 79 D HN 0.007 nan 8.370 nan 0.000 0.487 80 Y N 2.357 122.758 120.300 0.168 0.000 2.651 80 Y HA -0.065 4.485 4.550 0.000 0.000 0.296 80 Y C 2.232 178.193 175.900 0.103 0.000 1.150 80 Y CA 0.879 59.078 58.100 0.164 0.000 1.348 80 Y CB -0.017 38.426 38.460 -0.029 0.000 0.983 80 Y HN 0.599 nan 8.280 nan 0.000 0.555 81 A N -0.232 122.707 122.820 0.198 0.000 2.119 81 A HA -0.106 4.214 4.320 0.000 0.000 0.217 81 A C 1.560 179.214 177.584 0.115 0.000 1.153 81 A CA 1.162 53.278 52.037 0.130 0.000 0.692 81 A CB -0.250 18.808 19.000 0.096 0.000 0.799 81 A HN 0.346 nan 8.150 nan 0.000 0.458 82 N N -1.066 117.727 118.700 0.155 0.000 2.235 82 N HA 0.148 4.888 4.740 0.000 0.000 0.209 82 N C -0.404 175.145 175.510 0.065 0.000 1.122 82 N CA -0.240 52.892 53.050 0.136 0.000 0.845 82 N CB -0.052 38.539 38.487 0.175 0.000 1.004 82 N HN 0.435 nan 8.380 nan 0.000 0.499 83 F N 4.241 124.011 119.950 -0.299 0.000 2.518 83 F HA 0.205 4.732 4.527 0.000 0.000 0.359 83 F C -1.610 173.954 175.800 -0.394 0.000 1.118 83 F CA -1.932 55.595 58.000 -0.788 0.000 1.287 83 F CB 0.443 39.079 39.000 -0.606 0.000 1.132 83 F HN 0.010 nan 8.300 nan 0.000 0.587 84 P HA 0.042 nan 4.420 nan 0.000 0.271 84 P C -1.489 175.602 177.300 -0.348 0.000 1.218 84 P CA -0.320 62.459 63.100 -0.536 0.000 0.780 84 P CB 0.574 31.928 31.700 -0.575 0.000 0.901 85 K N 2.620 122.920 120.400 -0.167 0.000 2.378 85 K HA 0.232 4.552 4.320 0.000 0.000 0.288 85 K C 0.252 176.801 176.600 -0.085 0.000 1.057 85 K CA -0.354 55.889 56.287 -0.073 0.000 0.971 85 K CB 0.130 32.603 32.500 -0.045 0.000 0.975 85 K HN 0.367 nan 8.250 nan 0.000 0.475 86 I N 3.481 124.025 120.570 -0.043 0.000 2.395 86 I HA 0.093 4.263 4.170 0.000 0.000 0.289 86 I C 0.811 176.920 176.117 -0.014 0.000 1.023 86 I CA -0.181 61.097 61.300 -0.036 0.000 1.350 86 I CB 0.748 38.758 38.000 0.015 0.000 1.409 86 I HN 0.614 nan 8.210 nan 0.000 0.507 87 T N 5.546 120.088 114.554 -0.020 0.000 2.861 87 T HA 0.842 5.192 4.350 0.000 0.000 0.287 87 T C -0.638 174.062 174.700 -0.000 0.000 1.003 87 T CA -0.720 61.377 62.100 -0.006 0.000 0.977 87 T CB 1.830 70.694 68.868 -0.007 0.000 0.996 87 T HN 0.348 nan 8.240 nan 0.000 0.448 88 L N 2.766 123.995 121.223 0.010 0.000 2.327 88 L HA 0.807 5.147 4.340 0.000 0.000 0.258 88 L C -0.557 176.329 176.870 0.026 0.000 1.024 88 L CA -1.499 53.353 54.840 0.020 0.000 0.825 88 L CB 2.239 44.310 42.059 0.019 0.000 1.386 88 L HN 0.857 nan 8.230 nan 0.000 0.417 89 I N -2.790 117.802 120.570 0.037 0.000 2.934 89 I HA 0.527 4.697 4.170 0.000 0.000 0.306 89 I C -0.596 175.545 176.117 0.040 0.000 1.110 89 I CA -0.791 60.529 61.300 0.034 0.000 1.019 89 I CB 2.124 40.145 38.000 0.033 0.000 1.227 89 I HN 0.591 nan 8.210 nan 0.000 0.434 90 E N 2.675 122.895 120.200 0.032 0.000 2.415 90 E HA -0.046 4.304 4.350 0.000 0.000 0.263 90 E C -0.146 176.476 176.600 0.036 0.000 0.995 90 E CA -0.127 56.292 56.400 0.032 0.000 0.915 90 E CB 0.574 30.289 29.700 0.024 0.000 0.951 90 E HN 0.621 nan 8.360 nan 0.000 0.449 91 N N 4.047 122.772 118.700 0.041 0.000 3.210 91 N HA -0.026 4.714 4.740 0.000 0.000 0.314 91 N C 0.141 175.667 175.510 0.027 0.000 1.291 91 N CA 0.306 53.380 53.050 0.040 0.000 1.202 91 N CB 0.065 38.580 38.487 0.048 0.000 1.475 91 N HN 0.398 nan 8.380 nan 0.000 0.554 92 K N 0.158 120.572 120.400 0.023 0.000 2.211 92 K HA -0.085 4.235 4.320 0.000 0.000 0.203 92 K C 1.234 177.843 176.600 0.014 0.000 1.050 92 K CA 1.119 57.416 56.287 0.017 0.000 0.945 92 K CB 0.055 32.564 32.500 0.016 0.000 0.732 92 K HN 0.350 nan 8.250 nan 0.000 0.451 93 M N 0.861 120.470 119.600 0.015 0.000 2.374 93 M HA -0.050 4.430 4.480 0.000 0.000 0.264 93 M C 0.056 176.360 176.300 0.006 0.000 1.067 93 M CA 1.151 56.457 55.300 0.010 0.000 1.103 93 M CB -0.393 32.213 32.600 0.009 0.000 1.402 93 M HN -0.044 nan 8.290 nan 0.000 0.444 94 K N -0.171 120.234 120.400 0.008 0.000 3.125 94 K HA -0.116 4.204 4.320 0.000 0.000 0.268 94 K C -1.031 175.567 176.600 -0.002 0.000 1.078 94 K CA -0.131 56.159 56.287 0.005 0.000 0.775 94 K CB -2.426 30.076 32.500 0.003 0.000 1.253 94 K HN 0.197 nan 8.250 nan 0.000 0.486 95 V N 2.291 122.201 119.914 -0.005 0.000 2.470 95 V HA 0.030 4.150 4.120 0.000 0.000 0.276 95 V C 1.065 177.142 176.094 -0.029 0.000 1.040 95 V CA 0.546 62.833 62.300 -0.022 0.000 1.008 95 V CB 1.028 32.830 31.823 -0.036 0.000 0.990 95 V HN 0.411 nan 8.190 nan 0.000 0.477 96 D N 2.518 122.898 120.400 -0.033 0.000 2.650 96 D HA 0.199 4.839 4.640 0.000 0.000 0.265 96 D C 0.082 176.351 176.300 -0.052 0.000 1.339 96 D CA -0.308 53.670 54.000 -0.037 0.000 0.816 96 D CB 0.675 41.459 40.800 -0.027 0.000 1.091 96 D HN 0.398 nan 8.370 nan 0.000 0.483 97 E N 0.951 121.115 120.200 -0.060 0.000 2.312 97 E HA 0.327 4.677 4.350 0.000 0.000 0.267 97 E C 0.417 176.972 176.600 -0.075 0.000 0.894 97 E CA -0.786 55.580 56.400 -0.055 0.000 0.773 97 E CB 2.501 32.181 29.700 -0.035 0.000 1.241 97 E HN 0.278 nan 8.360 nan 0.000 0.432 98 M N -0.225 119.355 119.600 -0.032 0.000 2.245 98 M HA 0.306 4.786 4.480 0.000 0.000 0.344 98 M C -0.441 175.828 176.300 -0.052 0.000 1.170 98 M CA -0.319 54.980 55.300 -0.001 0.000 1.135 98 M CB 0.255 32.993 32.600 0.230 0.000 1.574 98 M HN -0.063 nan 8.290 nan 0.000 0.452 99 V N 3.442 123.247 119.914 -0.182 0.000 2.370 99 V HA 0.386 4.506 4.120 0.000 0.000 0.283 99 V C -0.089 176.011 176.094 0.010 0.000 1.023 99 V CA -0.392 61.823 62.300 -0.141 0.000 0.857 99 V CB 1.472 33.103 31.823 -0.320 0.000 0.985 99 V HN 1.019 nan 8.190 nan 0.000 0.443 100 T N 4.545 119.140 114.554 0.067 0.000 2.779 100 T HA 0.550 4.900 4.350 0.000 0.000 0.280 100 T C -0.362 174.391 174.700 0.088 0.000 0.987 100 T CA -0.440 61.727 62.100 0.111 0.000 0.966 100 T CB 1.699 70.633 68.868 0.109 0.000 0.933 100 T HN 0.296 nan 8.240 nan 0.000 0.442 101 V N 5.203 125.177 119.914 0.100 0.000 2.334 101 V HA 0.448 4.568 4.120 0.000 0.000 0.281 101 V C 0.435 176.560 176.094 0.051 0.000 1.016 101 V CA -0.943 61.400 62.300 0.072 0.000 0.832 101 V CB 0.634 32.505 31.823 0.080 0.000 0.999 101 V HN 0.822 nan 8.190 nan 0.000 0.439 102 R N 2.468 122.981 120.500 0.023 0.000 2.674 102 R HA 0.581 4.921 4.340 0.000 0.000 0.266 102 R C -0.525 175.774 176.300 -0.002 0.000 1.016 102 R CA -0.741 55.355 56.100 -0.006 0.000 1.062 102 R CB 0.718 30.991 30.300 -0.045 0.000 1.142 102 R HN 0.517 nan 8.270 nan 0.000 0.517 103 D N 0.501 120.891 120.400 -0.016 0.000 2.686 103 D HA -0.165 4.475 4.640 0.000 0.000 0.235 103 D C -0.380 175.920 176.300 -0.001 0.000 1.160 103 D CA 1.007 54.999 54.000 -0.013 0.000 0.645 103 D CB -0.941 39.852 40.800 -0.012 0.000 1.039 103 D HN 0.495 nan 8.370 nan 0.000 0.423 104 I N 0.778 121.351 120.570 0.006 0.000 2.533 104 I HA -0.033 4.137 4.170 0.000 0.000 0.284 104 I C 1.326 177.447 176.117 0.006 0.000 1.109 104 I CA 0.222 61.528 61.300 0.011 0.000 1.412 104 I CB 0.706 38.718 38.000 0.021 0.000 1.396 104 I HN -0.194 nan 8.210 nan 0.000 0.543 105 T N 7.911 122.467 114.554 0.004 0.000 2.902 105 T HA 0.246 4.596 4.350 0.000 0.000 0.301 105 T C -0.253 174.448 174.700 0.001 0.000 1.012 105 T CA 0.137 62.237 62.100 0.000 0.000 1.151 105 T CB 0.218 69.085 68.868 -0.002 0.000 0.946 105 T HN 0.336 nan 8.240 nan 0.000 0.542 106 L N 4.791 126.014 121.223 -0.000 0.000 2.404 106 L HA 0.547 4.887 4.340 0.000 0.000 0.272 106 L C -0.259 176.607 176.870 -0.008 0.000 0.980 106 L CA -0.532 54.308 54.840 0.000 0.000 0.836 106 L CB 1.556 43.619 42.059 0.007 0.000 1.238 106 L HN 0.719 nan 8.230 nan 0.000 0.408 107 T N 0.646 115.192 114.554 -0.014 0.000 2.791 107 T HA 0.669 5.019 4.350 0.000 0.000 0.288 107 T C -0.402 174.281 174.700 -0.028 0.000 0.999 107 T CA -0.548 61.539 62.100 -0.022 0.000 0.952 107 T CB 1.684 70.533 68.868 -0.032 0.000 0.938 107 T HN 0.491 nan 8.240 nan 0.000 0.444 108 S N 1.752 117.437 115.700 -0.025 0.000 2.806 108 S HA 0.849 5.319 4.470 0.000 0.000 0.306 108 S C -1.100 173.498 174.600 -0.003 0.000 1.167 108 S CA -0.635 57.555 58.200 -0.015 0.000 0.847 108 S CB 1.775 64.970 63.200 -0.008 0.000 1.216 108 S HN 0.862 nan 8.310 nan 0.000 0.532 109 T N 1.536 116.111 114.554 0.035 0.000 2.881 109 T HA 0.421 4.771 4.350 0.000 0.000 0.290 109 T C -0.213 174.553 174.700 0.111 0.000 1.000 109 T CA -0.548 61.596 62.100 0.073 0.000 0.978 109 T CB 0.272 69.194 68.868 0.090 0.000 0.997 109 T HN 0.939 nan 8.240 nan 0.000 0.443 110 C N 2.927 122.330 119.300 0.172 0.000 2.593 110 C HA 0.389 4.849 4.460 0.000 0.000 0.409 110 C C 1.811 176.973 174.990 0.287 0.000 1.304 110 C CA -0.566 58.592 59.018 0.233 0.000 2.007 110 C CB -0.424 27.510 27.740 0.323 0.000 2.614 110 C HN 1.075 nan 8.230 nan 0.000 0.585 111 E N 2.543 122.885 120.200 0.237 0.000 2.347 111 E HA -0.122 4.228 4.350 0.000 0.000 0.196 111 E C 1.710 178.448 176.600 0.230 0.000 1.008 111 E CA 1.279 57.861 56.400 0.303 0.000 0.852 111 E CB -0.134 29.662 29.700 0.159 0.000 0.783 111 E HN 0.886 nan 8.360 nan 0.000 0.505 112 S N 0.642 116.450 115.700 0.181 0.000 2.387 112 S HA -0.147 4.323 4.470 0.000 0.000 0.226 112 S C 1.225 175.757 174.600 -0.114 0.000 1.026 112 S CA 1.206 59.426 58.200 0.033 0.000 0.972 112 S CB -0.337 62.936 63.200 0.122 0.000 0.814 112 S HN 0.463 nan 8.310 nan 0.000 0.477 113 H N -1.275 117.882 119.070 0.144 0.000 3.233 113 H HA 0.425 4.981 4.556 0.000 0.000 0.263 113 H C -0.707 174.789 175.328 0.280 0.000 1.168 113 H CA -0.489 55.639 56.048 0.133 0.000 1.159 113 H CB 0.357 30.195 29.762 0.126 0.000 1.593 113 H HN 0.171 nan 8.280 nan 0.000 0.580 114 F N 0.543 120.604 119.950 0.185 0.000 3.074 114 F HA -0.200 4.327 4.527 0.000 0.000 0.287 114 F C -0.508 175.408 175.800 0.193 0.000 0.932 114 F CA -0.089 58.020 58.000 0.182 0.000 0.995 114 F CB -2.054 37.040 39.000 0.156 0.000 0.966 114 F HN -0.077 nan 8.300 nan 0.000 0.721 115 V N -0.556 119.558 119.914 0.333 0.000 2.815 115 V HA 0.447 4.567 4.120 0.000 0.000 0.314 115 V C 0.793 176.991 176.094 0.173 0.000 1.064 115 V CA -0.987 61.448 62.300 0.226 0.000 0.952 115 V CB 2.172 34.123 31.823 0.213 0.000 1.020 115 V HN 0.209 nan 8.190 nan 0.000 0.439 116 T N 4.661 119.292 114.554 0.128 0.000 2.905 116 T HA 0.205 4.555 4.350 0.000 0.000 0.299 116 T C -0.164 174.644 174.700 0.180 0.000 1.024 116 T CA 0.850 63.015 62.100 0.108 0.000 1.151 116 T CB -0.298 68.573 68.868 0.005 0.000 0.987 116 T HN 0.358 nan 8.240 nan 0.000 0.535 117 I N 3.071 123.676 120.570 0.058 0.000 2.410 117 I HA 0.265 4.435 4.170 0.000 0.000 0.286 117 I C -0.408 175.696 176.117 -0.022 0.000 1.009 117 I CA -0.746 60.499 61.300 -0.092 0.000 1.111 117 I CB 1.769 39.627 38.000 -0.236 0.000 1.262 117 I HN 0.547 nan 8.210 nan 0.000 0.443 118 D N 5.401 125.814 120.400 0.021 0.000 2.414 118 D HA 0.667 5.307 4.640 0.000 0.000 0.232 118 D C -0.193 176.102 176.300 -0.007 0.000 1.070 118 D CA -0.084 53.946 54.000 0.050 0.000 0.839 118 D CB 1.380 42.290 40.800 0.182 0.000 1.079 118 D HN 0.665 nan 8.370 nan 0.000 0.521 119 G N 2.296 111.086 108.800 -0.016 0.000 2.827 119 G HA2 0.618 4.578 3.960 0.000 0.000 0.296 119 G HA3 0.618 4.578 3.960 0.000 0.000 0.296 119 G C -1.270 173.624 174.900 -0.010 0.000 1.362 119 G CA -0.840 44.248 45.100 -0.020 0.000 0.809 119 G HN 0.335 nan 8.290 nan 0.000 0.522 120 K N -0.448 119.945 120.400 -0.011 0.000 2.513 120 K HA 0.645 4.965 4.320 0.000 0.000 0.251 120 K C -0.697 175.901 176.600 -0.003 0.000 0.939 120 K CA -0.564 55.717 56.287 -0.010 0.000 0.793 120 K CB 2.498 34.984 32.500 -0.023 0.000 1.241 120 K HN 0.730 nan 8.250 nan 0.000 0.431 121 A N 1.534 124.359 122.820 0.009 0.000 2.294 121 A HA 0.755 5.075 4.320 0.000 0.000 0.330 121 A C -0.659 176.941 177.584 0.026 0.000 1.133 121 A CA -0.439 51.613 52.037 0.025 0.000 0.836 121 A CB 1.245 20.268 19.000 0.039 0.000 1.190 121 A HN 0.531 nan 8.150 nan 0.000 0.492 122 T N 1.096 115.681 114.554 0.051 0.000 2.949 122 T HA 0.511 4.861 4.350 0.000 0.000 0.300 122 T C -1.042 173.756 174.700 0.164 0.000 0.988 122 T CA -0.240 61.900 62.100 0.066 0.000 0.993 122 T CB 1.076 69.935 68.868 -0.015 0.000 0.984 122 T HN 0.484 nan 8.240 nan 0.000 0.442 123 V N 2.619 122.615 119.914 0.137 0.000 2.495 123 V HA 0.923 5.043 4.120 0.000 0.000 0.298 123 V C -0.106 176.066 176.094 0.130 0.000 1.031 123 V CA -0.685 61.676 62.300 0.101 0.000 0.871 123 V CB 1.589 33.447 31.823 0.057 0.000 0.988 123 V HN 1.072 nan 8.190 nan 0.000 0.432 124 A N 4.599 127.412 122.820 -0.011 0.000 2.454 124 A HA 1.037 5.357 4.320 0.000 0.000 0.302 124 A C -1.419 176.147 177.584 -0.030 0.000 1.079 124 A CA -0.585 51.465 52.037 0.020 0.000 0.731 124 A CB 1.999 21.031 19.000 0.054 0.000 1.299 124 A HN 1.460 nan 8.150 nan 0.000 0.413 125 Y N -1.121 119.213 120.300 0.056 0.000 2.624 125 Y HA 0.722 5.272 4.550 0.000 0.000 0.334 125 Y C -1.703 174.343 175.900 0.243 0.000 1.155 125 Y CA -1.449 56.752 58.100 0.167 0.000 1.046 125 Y CB 0.819 39.315 38.460 0.060 0.000 1.316 125 Y HN 0.518 nan 8.280 nan 0.000 0.457 126 I N 3.970 124.679 120.570 0.232 0.000 2.328 126 I HA 0.386 4.556 4.170 0.000 0.000 0.287 126 I C -2.505 173.651 176.117 0.065 0.000 1.012 126 I CA -2.132 59.172 61.300 0.008 0.000 1.195 126 I CB 1.517 39.520 38.000 0.004 0.000 1.350 126 I HN 0.384 nan 8.210 nan 0.000 0.464 127 P HA 0.058 nan 4.420 nan 0.000 0.264 127 P C -0.051 177.311 177.300 0.103 0.000 1.193 127 P CA 0.076 63.249 63.100 0.123 0.000 0.763 127 P CB 1.190 32.900 31.700 0.017 0.000 0.810 128 K N 2.316 122.798 120.400 0.137 0.000 2.786 128 K HA 0.058 4.378 4.320 0.000 0.000 0.224 128 K C 0.615 177.254 176.600 0.066 0.000 1.089 128 K CA 0.253 56.589 56.287 0.081 0.000 1.162 128 K CB -0.001 32.546 32.500 0.078 0.000 1.585 128 K HN 0.224 nan 8.250 nan 0.000 0.466 129 D N 0.309 120.748 120.400 0.065 0.000 2.366 129 D HA 0.034 4.674 4.640 0.000 0.000 0.205 129 D C 0.098 176.433 176.300 0.058 0.000 1.022 129 D CA 0.310 54.340 54.000 0.050 0.000 0.868 129 D CB 0.837 41.660 40.800 0.037 0.000 0.953 129 D HN 0.243 nan 8.370 nan 0.000 0.514 130 S N -0.668 115.080 115.700 0.081 0.000 2.595 130 S HA 0.645 5.115 4.470 0.000 0.000 0.281 130 S C -0.709 173.977 174.600 0.144 0.000 1.117 130 S CA -0.807 57.444 58.200 0.085 0.000 0.873 130 S CB 2.601 65.835 63.200 0.058 0.000 1.108 130 S HN -0.191 nan 8.310 nan 0.000 0.477 131 V N 2.295 122.289 119.914 0.133 0.000 2.417 131 V HA 0.496 4.616 4.120 0.000 0.000 0.291 131 V C -0.106 176.071 176.094 0.138 0.000 1.024 131 V CA -0.770 61.650 62.300 0.200 0.000 0.861 131 V CB 1.393 33.298 31.823 0.137 0.000 0.985 131 V HN 0.947 nan 8.190 nan 0.000 0.436 132 I N 3.053 123.707 120.570 0.138 0.000 2.532 132 I HA 0.594 4.764 4.170 0.000 0.000 0.292 132 I C 1.098 177.246 176.117 0.053 0.000 1.014 132 I CA -0.153 61.163 61.300 0.025 0.000 1.340 132 I CB 1.246 39.179 38.000 -0.113 0.000 1.422 132 I HN 0.763 nan 8.210 nan 0.000 0.528 133 G N 6.575 115.387 108.800 0.019 0.000 2.313 133 G HA2 0.115 4.075 3.960 0.000 0.000 0.250 133 G HA3 0.115 4.075 3.960 0.000 0.000 0.250 133 G C 0.851 175.763 174.900 0.020 0.000 1.281 133 G CA -0.350 44.761 45.100 0.019 0.000 0.917 133 G HN 0.804 nan 8.290 nan 0.000 0.501 134 L N 2.609 123.856 121.223 0.040 0.000 1.997 134 L HA -0.270 4.070 4.340 0.000 0.000 0.216 134 L C 3.230 180.111 176.870 0.018 0.000 1.074 134 L CA 2.132 56.999 54.840 0.045 0.000 0.763 134 L CB -0.563 41.525 42.059 0.047 0.000 0.890 134 L HN 0.735 nan 8.230 nan 0.000 0.434 135 S N -0.824 114.877 115.700 0.002 0.000 2.442 135 S HA -0.151 4.319 4.470 0.000 0.000 0.236 135 S C 1.896 176.474 174.600 -0.037 0.000 1.007 135 S CA 0.696 58.887 58.200 -0.015 0.000 0.965 135 S CB -0.228 62.960 63.200 -0.020 0.000 0.773 135 S HN 0.301 nan 8.310 nan 0.000 0.504 136 K N 1.724 122.096 120.400 -0.047 0.000 2.097 136 K HA 0.122 4.442 4.320 0.000 0.000 0.206 136 K C 2.023 178.573 176.600 -0.083 0.000 1.049 136 K CA 1.159 57.394 56.287 -0.087 0.000 0.933 136 K CB -0.879 31.569 32.500 -0.086 0.000 0.717 136 K HN 0.508 nan 8.250 nan 0.000 0.442 137 I N 1.712 122.255 120.570 -0.045 0.000 2.179 137 I HA -0.308 3.862 4.170 0.000 0.000 0.242 137 I C 2.044 178.156 176.117 -0.008 0.000 1.088 137 I CA 1.155 62.441 61.300 -0.023 0.000 1.357 137 I CB -0.403 37.602 38.000 0.008 0.000 1.051 137 I HN 0.261 nan 8.210 nan 0.000 0.409 138 N N 0.986 119.679 118.700 -0.010 0.000 2.043 138 N HA -0.184 4.556 4.740 0.000 0.000 0.193 138 N C 1.965 177.462 175.510 -0.022 0.000 1.037 138 N CA 1.339 54.385 53.050 -0.006 0.000 0.851 138 N CB -0.227 38.255 38.487 -0.009 0.000 1.027 138 N HN 0.410 nan 8.380 nan 0.000 0.422 139 R N 0.780 121.246 120.500 -0.058 0.000 2.096 139 R HA -0.000 4.340 4.340 0.000 0.000 0.235 139 R C 2.312 178.543 176.300 -0.114 0.000 1.127 139 R CA 0.826 56.869 56.100 -0.095 0.000 0.968 139 R CB -0.306 29.906 30.300 -0.145 0.000 0.861 139 R HN 0.269 nan 8.270 nan 0.000 0.440 140 I N 0.241 120.740 120.570 -0.119 0.000 2.252 140 I HA -0.248 3.922 4.170 0.000 0.000 0.245 140 I C 2.262 178.461 176.117 0.137 0.000 1.102 140 I CA 1.053 62.312 61.300 -0.069 0.000 1.385 140 I CB -0.173 37.822 38.000 -0.007 0.000 1.064 140 I HN -0.032 nan 8.210 nan 0.000 0.414 141 V N 0.339 120.323 119.914 0.117 0.000 2.255 141 V HA -0.306 3.814 4.120 0.000 0.000 0.247 141 V C 2.493 178.657 176.094 0.116 0.000 1.051 141 V CA 1.741 64.129 62.300 0.148 0.000 1.018 141 V CB -0.656 31.215 31.823 0.081 0.000 0.641 141 V HN 0.458 nan 8.190 nan 0.000 0.445 142 Q N -1.231 118.598 119.800 0.047 0.000 2.170 142 Q HA -0.182 4.158 4.340 0.000 0.000 0.203 142 Q C 2.086 178.075 176.000 -0.017 0.000 0.976 142 Q CA 1.714 57.523 55.803 0.010 0.000 0.858 142 Q CB -0.455 28.276 28.738 -0.012 0.000 0.907 142 Q HN 0.701 nan 8.270 nan 0.000 0.433 143 F N 0.549 120.371 119.950 -0.214 0.000 2.069 143 F HA -0.236 4.291 4.527 0.000 0.000 0.298 143 F C 1.733 177.320 175.800 -0.354 0.000 1.113 143 F CA 1.356 59.137 58.000 -0.366 0.000 1.214 143 F CB -0.428 38.204 39.000 -0.613 0.000 0.978 143 F HN -0.054 nan 8.300 nan 0.000 0.474 144 F N 0.511 120.428 119.950 -0.055 0.000 2.293 144 F HA 0.024 4.551 4.527 0.000 0.000 0.300 144 F C 2.511 178.230 175.800 -0.135 0.000 1.086 144 F CA 0.906 58.822 58.000 -0.141 0.000 1.375 144 F CB -1.441 37.591 39.000 0.054 0.000 1.045 144 F HN 0.096 nan 8.300 nan 0.000 0.516 145 A N -0.961 121.891 122.820 0.053 0.000 1.968 145 A HA -0.085 4.235 4.320 0.000 0.000 0.217 145 A C 1.505 179.070 177.584 -0.033 0.000 1.169 145 A CA 0.694 52.743 52.037 0.021 0.000 0.638 145 A CB -0.410 18.602 19.000 0.020 0.000 0.812 145 A HN 0.151 nan 8.150 nan 0.000 0.446 146 Q N 0.953 120.691 119.800 -0.105 0.000 3.254 146 Q HA 0.284 4.624 4.340 0.000 0.000 0.315 146 Q C -0.595 175.371 176.000 -0.057 0.000 1.405 146 Q CA 0.468 56.210 55.803 -0.101 0.000 0.966 146 Q CB -0.388 28.261 28.738 -0.149 0.000 1.706 146 Q HN 0.568 nan 8.270 nan 0.000 0.525 147 R N 0.001 120.524 120.500 0.037 0.000 2.692 147 R HA 0.424 4.764 4.340 0.000 0.000 0.269 147 R C -2.878 173.417 176.300 -0.009 0.000 1.030 147 R CA -2.041 54.067 56.100 0.013 0.000 0.882 147 R CB 1.536 31.776 30.300 -0.101 0.000 1.250 147 R HN 0.001 nan 8.270 nan 0.000 0.465 148 P HA 0.093 nan 4.420 nan 0.000 0.276 148 P C -0.970 176.288 177.300 -0.071 0.000 1.243 148 P CA -0.069 62.868 63.100 -0.271 0.000 0.768 148 P CB 0.848 32.256 31.700 -0.487 0.000 0.856 149 Q N 1.400 121.213 119.800 0.021 0.000 2.496 149 Q HA 0.615 4.955 4.340 0.000 0.000 0.286 149 Q C -1.114 174.941 176.000 0.092 0.000 1.103 149 Q CA -0.921 54.911 55.803 0.050 0.000 0.813 149 Q CB 2.530 31.300 28.738 0.053 0.000 1.444 149 Q HN 0.083 nan 8.270 nan 0.000 0.443 150 V N 1.875 121.838 119.914 0.083 0.000 2.447 150 V HA 0.113 4.233 4.120 0.000 0.000 0.292 150 V C 1.163 177.313 176.094 0.094 0.000 1.021 150 V CA -0.289 62.067 62.300 0.094 0.000 0.850 150 V CB 1.559 33.415 31.823 0.055 0.000 1.005 150 V HN 0.785 nan 8.190 nan 0.000 0.426 151 Q N 2.834 122.722 119.800 0.146 0.000 2.156 151 Q HA -0.289 4.051 4.340 0.000 0.000 0.211 151 Q C 1.575 177.618 176.000 0.072 0.000 0.995 151 Q CA 2.740 58.618 55.803 0.125 0.000 0.877 151 Q CB 0.269 29.128 28.738 0.202 0.000 0.920 151 Q HN 0.883 nan 8.270 nan 0.000 0.416 152 E N -0.261 119.973 120.200 0.057 0.000 2.118 152 E HA -0.192 4.158 4.350 0.000 0.000 0.195 152 E C 1.880 178.490 176.600 0.017 0.000 0.992 152 E CA 1.266 57.685 56.400 0.032 0.000 0.804 152 E CB -0.140 29.574 29.700 0.023 0.000 0.741 152 E HN 0.264 nan 8.360 nan 0.000 0.458 153 R N 0.174 120.684 120.500 0.017 0.000 2.075 153 R HA -0.049 4.291 4.340 0.000 0.000 0.226 153 R C 2.179 178.467 176.300 -0.019 0.000 1.114 153 R CA 0.546 56.645 56.100 -0.001 0.000 0.972 153 R CB -0.210 30.093 30.300 0.007 0.000 0.869 153 R HN 0.194 nan 8.270 nan 0.000 0.437 154 L N 1.163 122.390 121.223 0.006 0.000 1.990 154 L HA -0.184 4.156 4.340 0.000 0.000 0.213 154 L C 1.884 178.742 176.870 -0.019 0.000 1.072 154 L CA 2.262 57.108 54.840 0.009 0.000 0.755 154 L CB -0.929 41.158 42.059 0.046 0.000 0.889 154 L HN 0.169 nan 8.230 nan 0.000 0.432 155 T N -0.700 113.852 114.554 -0.002 0.000 2.720 155 T HA -0.189 4.161 4.350 0.000 0.000 0.268 155 T C 1.833 176.505 174.700 -0.046 0.000 1.037 155 T CA 1.448 63.543 62.100 -0.008 0.000 1.144 155 T CB -0.243 68.632 68.868 0.013 0.000 0.864 155 T HN 0.413 nan 8.240 nan 0.000 0.444 156 Q N 1.265 121.033 119.800 -0.054 0.000 2.050 156 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 156 Q C 2.539 178.459 176.000 -0.135 0.000 0.980 156 Q CA 1.446 57.205 55.803 -0.072 0.000 0.840 156 Q CB -0.459 28.247 28.738 -0.053 0.000 0.898 156 Q HN 0.670 nan 8.270 nan 0.000 0.424 157 Q N 0.212 119.886 119.800 -0.209 0.000 2.045 157 Q HA -0.153 4.187 4.340 0.000 0.000 0.206 157 Q C 2.295 177.970 176.000 -0.541 0.000 0.991 157 Q CA 1.318 56.855 55.803 -0.442 0.000 0.851 157 Q CB -0.295 28.070 28.738 -0.622 0.000 0.911 157 Q HN 0.368 nan 8.270 nan 0.000 0.418 158 I N 0.412 120.770 120.570 -0.353 0.000 2.163 158 I HA -0.302 3.868 4.170 0.000 0.000 0.243 158 I C 2.372 178.450 176.117 -0.065 0.000 1.085 158 I CA 0.744 61.981 61.300 -0.105 0.000 1.347 158 I CB -0.342 37.679 38.000 0.035 0.000 1.044 158 I HN 0.212 nan 8.210 nan 0.000 0.408 159 L N 0.924 122.096 121.223 -0.086 0.000 1.971 159 L HA -0.252 4.088 4.340 0.000 0.000 0.215 159 L C 2.387 179.223 176.870 -0.055 0.000 1.072 159 L CA 2.053 56.848 54.840 -0.075 0.000 0.758 159 L CB -0.557 41.455 42.059 -0.079 0.000 0.889 159 L HN 0.086 nan 8.230 nan 0.000 0.433 160 I N 0.230 120.758 120.570 -0.069 0.000 2.163 160 I HA -0.289 3.881 4.170 0.000 0.000 0.243 160 I C 2.771 178.890 176.117 0.002 0.000 1.085 160 I CA 1.608 62.884 61.300 -0.040 0.000 1.347 160 I CB -2.182 35.785 38.000 -0.056 0.000 1.044 160 I HN 0.406 nan 8.210 nan 0.000 0.408 161 A N 1.026 123.856 122.820 0.016 0.000 1.892 161 A HA -0.198 4.122 4.320 0.000 0.000 0.218 161 A C 2.459 180.133 177.584 0.151 0.000 1.188 161 A CA 1.656 53.801 52.037 0.180 0.000 0.631 161 A CB -0.951 18.297 19.000 0.412 0.000 0.822 161 A HN 0.418 nan 8.150 nan 0.000 0.447 162 L N -1.042 120.228 121.223 0.079 0.000 1.994 162 L HA -0.262 4.078 4.340 0.000 0.000 0.208 162 L C 2.972 179.831 176.870 -0.017 0.000 1.071 162 L CA 1.716 56.560 54.840 0.008 0.000 0.745 162 L CB -0.765 41.266 42.059 -0.046 0.000 0.892 162 L HN 0.493 nan 8.230 nan 0.000 0.431 163 Q N -0.526 119.269 119.800 -0.008 0.000 2.062 163 Q HA -0.244 4.096 4.340 0.000 0.000 0.209 163 Q C 2.163 178.169 176.000 0.010 0.000 0.996 163 Q CA 2.381 58.185 55.803 0.001 0.000 0.859 163 Q CB -0.515 28.226 28.738 0.005 0.000 0.920 163 Q HN 0.509 nan 8.270 nan 0.000 0.415 164 T N 1.689 116.256 114.554 0.023 0.000 2.635 164 T HA -0.167 4.183 4.350 0.000 0.000 0.267 164 T C 1.911 176.629 174.700 0.030 0.000 1.040 164 T CA 1.254 63.371 62.100 0.028 0.000 1.156 164 T CB -0.327 68.568 68.868 0.044 0.000 0.863 164 T HN 0.190 nan 8.240 nan 0.000 0.430 165 L N 0.179 121.429 121.223 0.044 0.000 2.093 165 L HA 0.014 4.354 4.340 0.000 0.000 0.208 165 L C 2.263 179.129 176.870 -0.007 0.000 1.085 165 L CA 1.109 55.970 54.840 0.035 0.000 0.755 165 L CB -0.474 41.621 42.059 0.059 0.000 0.904 165 L HN 0.262 nan 8.230 nan 0.000 0.435 166 L N -0.530 120.670 121.223 -0.039 0.000 2.558 166 L HA 0.171 4.511 4.340 0.000 0.000 0.225 166 L C 1.298 178.174 176.870 0.010 0.000 1.128 166 L CA 0.334 55.144 54.840 -0.050 0.000 0.868 166 L CB -0.427 41.545 42.059 -0.144 0.000 1.006 166 L HN 0.435 nan 8.230 nan 0.000 0.454 167 G N 1.337 110.146 108.800 0.014 0.000 2.273 167 G HA2 -0.248 3.712 3.960 0.000 0.000 0.280 167 G HA3 -0.248 3.712 3.960 0.000 0.000 0.280 167 G C 0.028 174.951 174.900 0.038 0.000 1.047 167 G CA 0.584 45.698 45.100 0.024 0.000 0.869 167 G HN 0.342 nan 8.290 nan 0.000 0.502 168 T N -1.167 113.414 114.554 0.044 0.000 2.932 168 T HA 0.468 4.818 4.350 0.000 0.000 0.318 168 T C 0.501 175.239 174.700 0.064 0.000 1.265 168 T CA -0.736 61.403 62.100 0.065 0.000 1.036 168 T CB 1.543 70.480 68.868 0.115 0.000 1.209 168 T HN -0.018 nan 8.240 nan 0.000 0.484 169 N N 1.078 119.816 118.700 0.064 0.000 2.373 169 N HA 0.032 4.772 4.740 0.000 0.000 0.181 169 N C -0.044 175.535 175.510 0.115 0.000 1.082 169 N CA 0.110 53.198 53.050 0.063 0.000 0.885 169 N CB 0.102 38.615 38.487 0.044 0.000 0.977 169 N HN 0.410 nan 8.380 nan 0.000 0.462 170 N N 1.288 120.084 118.700 0.159 0.000 2.819 170 N HA 0.099 4.839 4.740 0.000 0.000 0.284 170 N C -0.791 174.999 175.510 0.466 0.000 1.196 170 N CA 0.243 53.475 53.050 0.304 0.000 1.114 170 N CB 0.500 39.090 38.487 0.172 0.000 1.437 170 N HN -0.126 nan 8.380 nan 0.000 0.518 171 V N -0.115 119.953 119.914 0.256 0.000 2.971 171 V HA 0.837 4.957 4.120 0.000 0.000 0.309 171 V C -0.582 175.169 176.094 -0.572 0.000 1.130 171 V CA -1.122 61.109 62.300 -0.115 0.000 0.964 171 V CB 2.115 33.903 31.823 -0.057 0.000 1.029 171 V HN 0.432 nan 8.190 nan 0.000 0.427 172 A N 2.811 125.017 122.820 -1.024 0.000 2.449 172 A HA 0.955 5.275 4.320 0.000 0.000 0.302 172 A C -1.474 175.696 177.584 -0.690 0.000 1.048 172 A CA -0.587 50.747 52.037 -1.171 0.000 0.708 172 A CB 2.085 19.623 19.000 -2.436 0.000 1.274 172 A HN 0.824 nan 8.150 nan 0.000 0.410 173 V N 0.918 120.636 119.914 -0.327 0.000 2.709 173 V HA 0.802 4.922 4.120 0.000 0.000 0.308 173 V C -0.074 176.080 176.094 0.100 0.000 1.062 173 V CA -0.472 61.797 62.300 -0.052 0.000 0.901 173 V CB 1.934 33.729 31.823 -0.046 0.000 1.003 173 V HN 1.009 nan 8.190 nan 0.000 0.425 174 S N 4.530 120.343 115.700 0.189 0.000 2.541 174 S HA 0.844 5.314 4.470 0.000 0.000 0.280 174 S C -1.276 173.371 174.600 0.078 0.000 1.112 174 S CA -0.457 57.836 58.200 0.155 0.000 0.925 174 S CB 1.181 64.485 63.200 0.174 0.000 1.067 174 S HN 0.575 nan 8.310 nan 0.000 0.479 175 I N 3.271 123.873 120.570 0.054 0.000 2.533 175 I HA 0.411 4.581 4.170 0.000 0.000 0.290 175 I C -1.114 175.020 176.117 0.027 0.000 1.056 175 I CA -0.619 60.703 61.300 0.036 0.000 1.057 175 I CB 2.110 40.135 38.000 0.040 0.000 1.240 175 I HN 0.589 nan 8.210 nan 0.000 0.423 176 D N 5.820 126.225 120.400 0.010 0.000 2.391 176 D HA 0.744 5.384 4.640 0.000 0.000 0.245 176 D C -1.355 174.945 176.300 0.000 0.000 1.069 176 D CA -0.083 53.920 54.000 0.004 0.000 0.831 176 D CB 2.360 43.149 40.800 -0.018 0.000 1.204 176 D HN 0.682 nan 8.370 nan 0.000 0.503 177 A N 2.811 125.639 122.820 0.013 0.000 2.587 177 A HA 0.584 4.904 4.320 0.000 0.000 0.293 177 A C -1.526 176.057 177.584 -0.001 0.000 1.087 177 A CA -0.599 51.427 52.037 -0.020 0.000 0.692 177 A CB 1.727 20.679 19.000 -0.079 0.000 1.291 177 A HN 0.310 nan 8.150 nan 0.000 0.407 178 V N 2.480 122.349 119.914 -0.075 0.000 2.417 178 V HA 0.388 4.508 4.120 0.000 0.000 0.291 178 V C -0.642 175.333 176.094 -0.199 0.000 1.024 178 V CA -0.460 61.769 62.300 -0.120 0.000 0.861 178 V CB 1.389 33.079 31.823 -0.221 0.000 0.985 178 V HN 0.855 nan 8.190 nan 0.000 0.436 179 H N 5.113 124.080 119.070 -0.172 0.000 2.556 179 H HA 0.225 4.781 4.556 0.000 0.000 0.310 179 H C -0.243 174.979 175.328 -0.176 0.000 1.057 179 H CA -0.171 55.825 56.048 -0.087 0.000 1.264 179 H CB 1.346 31.088 29.762 -0.033 0.000 1.404 179 H HN 0.663 nan 8.280 nan 0.000 0.462 180 Y N 1.054 121.397 120.300 0.071 0.000 2.574 180 Y HA -0.180 4.370 4.550 0.000 0.000 0.294 180 Y C 2.626 178.532 175.900 0.011 0.000 1.142 180 Y CA 0.680 58.801 58.100 0.036 0.000 1.314 180 Y CB -0.084 38.388 38.460 0.020 0.000 0.991 180 Y HN 0.674 nan 8.280 nan 0.000 0.555 181 C N -3.191 116.168 119.300 0.098 0.000 2.500 181 C HA 0.090 4.550 4.460 0.000 0.000 0.273 181 C C 1.992 176.920 174.990 -0.105 0.000 1.428 181 C CA 0.096 59.063 59.018 -0.086 0.000 1.766 181 C CB -1.351 26.282 27.740 -0.177 0.000 1.817 181 C HN 0.257 nan 8.230 nan 0.000 0.543 182 V N 0.700 120.593 119.914 -0.035 0.000 2.788 182 V HA 0.029 4.149 4.120 0.000 0.000 0.241 182 V C 2.767 178.831 176.094 -0.051 0.000 1.083 182 V CA 1.617 63.887 62.300 -0.050 0.000 1.103 182 V CB -0.551 31.243 31.823 -0.049 0.000 0.800 182 V HN 0.520 nan 8.190 nan 0.000 0.476 183 K N 1.200 121.554 120.400 -0.078 0.000 2.044 183 K HA 0.026 4.346 4.320 0.000 0.000 0.204 183 K C 1.674 178.281 176.600 0.012 0.000 1.049 183 K CA 1.491 57.727 56.287 -0.086 0.000 0.945 183 K CB -0.158 32.174 32.500 -0.280 0.000 0.724 183 K HN 0.395 nan 8.250 nan 0.000 0.440 184 A N 1.036 123.912 122.820 0.094 0.000 2.460 184 A HA 0.189 4.509 4.320 0.000 0.000 0.258 184 A C 0.296 177.917 177.584 0.063 0.000 1.300 184 A CA -0.405 51.706 52.037 0.124 0.000 0.913 184 A CB 0.014 19.153 19.000 0.232 0.000 1.031 184 A HN 0.276 nan 8.150 nan 0.000 0.512 185 R N -2.697 117.816 120.500 0.022 0.000 2.728 185 R HA 0.460 4.800 4.340 0.000 0.000 0.274 185 R C 0.789 177.074 176.300 -0.025 0.000 1.030 185 R CA 0.191 56.288 56.100 -0.005 0.000 0.876 185 R CB 0.080 30.359 30.300 -0.035 0.000 1.259 185 R HN 0.927 nan 8.270 nan 0.000 0.468 186 G N 2.135 110.924 108.800 -0.018 0.000 2.646 186 G HA2 -0.412 3.548 3.960 0.000 0.000 0.324 186 G HA3 -0.412 3.548 3.960 0.000 0.000 0.324 186 G C 0.672 175.569 174.900 -0.006 0.000 1.195 186 G CA 0.830 45.923 45.100 -0.011 0.000 0.976 186 G HN 0.608 nan 8.290 nan 0.000 0.546 187 I N 2.687 123.250 120.570 -0.012 0.000 2.830 187 I HA 0.144 4.314 4.170 0.000 0.000 0.263 187 I C 1.575 177.686 176.117 -0.010 0.000 1.230 187 I CA 1.234 62.529 61.300 -0.010 0.000 1.480 187 I CB -0.498 37.493 38.000 -0.014 0.000 1.095 187 I HN 0.484 nan 8.210 nan 0.000 0.455 188 R N 1.591 122.084 120.500 -0.011 0.000 3.158 188 R HA -0.223 4.117 4.340 0.000 0.000 0.244 188 R C -0.333 175.961 176.300 -0.010 0.000 0.900 188 R CA 0.717 56.814 56.100 -0.005 0.000 0.618 188 R CB -2.055 28.248 30.300 0.006 0.000 1.061 188 R HN 0.410 nan 8.270 nan 0.000 0.471 189 D N -0.091 120.295 120.400 -0.023 0.000 2.365 189 D HA 0.282 4.922 4.640 0.000 0.000 0.237 189 D C 0.988 177.267 176.300 -0.035 0.000 1.190 189 D CA 0.402 54.387 54.000 -0.025 0.000 0.867 189 D CB 1.083 41.866 40.800 -0.029 0.000 1.050 189 D HN 0.357 nan 8.370 nan 0.000 0.491 190 A N 2.823 125.631 122.820 -0.021 0.000 2.066 190 A HA -0.085 4.235 4.320 0.000 0.000 0.218 190 A C 1.812 179.380 177.584 -0.027 0.000 1.157 190 A CA 1.577 53.602 52.037 -0.021 0.000 0.670 190 A CB -0.157 18.844 19.000 0.001 0.000 0.804 190 A HN 0.613 nan 8.150 nan 0.000 0.453 191 T N -2.636 111.905 114.554 -0.022 0.000 3.014 191 T HA 0.175 4.525 4.350 0.000 0.000 0.250 191 T C 1.087 175.775 174.700 -0.020 0.000 1.060 191 T CA 0.579 62.669 62.100 -0.017 0.000 1.040 191 T CB -0.539 68.325 68.868 -0.006 0.000 0.971 191 T HN 0.515 nan 8.240 nan 0.000 0.497 192 S N 1.186 116.870 115.700 -0.028 0.000 2.614 192 S HA 0.749 5.219 4.470 0.000 0.000 0.265 192 S C -0.160 174.425 174.600 -0.025 0.000 1.303 192 S CA -0.356 57.830 58.200 -0.023 0.000 1.000 192 S CB 1.114 64.301 63.200 -0.023 0.000 0.935 192 S HN 0.942 nan 8.310 nan 0.000 0.551 193 A N 1.160 123.976 122.820 -0.008 0.000 2.572 193 A HA 0.718 5.038 4.320 0.000 0.000 0.295 193 A C -0.487 177.112 177.584 0.024 0.000 1.072 193 A CA -0.877 51.166 52.037 0.009 0.000 0.691 193 A CB 1.422 20.422 19.000 -0.001 0.000 1.291 193 A HN 0.817 nan 8.150 nan 0.000 0.404 194 T N 1.842 116.432 114.554 0.060 0.000 2.797 194 T HA 0.656 5.006 4.350 0.000 0.000 0.279 194 T C -0.389 174.344 174.700 0.055 0.000 0.991 194 T CA -0.147 61.986 62.100 0.055 0.000 0.979 194 T CB 1.354 70.265 68.868 0.072 0.000 0.943 194 T HN 0.630 nan 8.240 nan 0.000 0.444 195 T N 3.054 117.630 114.554 0.036 0.000 2.807 195 T HA 0.699 5.049 4.350 0.000 0.000 0.279 195 T C -0.006 174.718 174.700 0.040 0.000 0.993 195 T CA -0.861 61.258 62.100 0.033 0.000 0.970 195 T CB 1.286 70.164 68.868 0.017 0.000 0.950 195 T HN 0.747 nan 8.240 nan 0.000 0.441 196 T N -0.543 114.040 114.554 0.048 0.000 2.893 196 T HA 0.806 5.156 4.350 0.000 0.000 0.293 196 T C -0.388 174.348 174.700 0.060 0.000 1.027 196 T CA -0.949 61.181 62.100 0.050 0.000 0.988 196 T CB 1.793 70.692 68.868 0.051 0.000 1.043 196 T HN 0.673 nan 8.240 nan 0.000 0.461 197 T N -1.011 113.582 114.554 0.066 0.000 2.900 197 T HA 0.726 5.076 4.350 0.000 0.000 0.295 197 T C -0.834 173.896 174.700 0.050 0.000 1.044 197 T CA -0.813 61.340 62.100 0.088 0.000 0.995 197 T CB 1.750 70.708 68.868 0.150 0.000 1.072 197 T HN 0.585 nan 8.240 nan 0.000 0.473 198 S N 2.521 118.230 115.700 0.015 0.000 2.774 198 S HA 0.469 4.939 4.470 0.000 0.000 0.297 198 S C -0.494 174.060 174.600 -0.077 0.000 1.143 198 S CA -0.772 57.415 58.200 -0.022 0.000 1.090 198 S CB 0.262 63.439 63.200 -0.038 0.000 1.019 198 S HN 0.670 nan 8.310 nan 0.000 0.482 199 L N 3.084 124.284 121.223 -0.039 0.000 2.264 199 L HA 0.670 5.010 4.340 0.000 0.000 0.289 199 L C 0.872 177.746 176.870 0.007 0.000 1.044 199 L CA -0.475 54.337 54.840 -0.046 0.000 0.807 199 L CB 1.094 43.184 42.059 0.052 0.000 1.192 199 L HN 0.696 nan 8.230 nan 0.000 0.425 200 G N 1.059 109.871 108.800 0.021 0.000 2.509 200 G HA2 0.567 4.527 3.960 0.000 0.000 0.328 200 G HA3 0.567 4.527 3.960 0.000 0.000 0.328 200 G C 0.474 175.475 174.900 0.167 0.000 1.194 200 G CA 0.053 45.196 45.100 0.073 0.000 0.967 200 G HN 0.846 nan 8.290 nan 0.000 0.488 201 G N -0.251 108.608 108.800 0.098 0.000 2.698 201 G HA2 -0.355 3.605 3.960 0.000 0.000 0.346 201 G HA3 -0.355 3.605 3.960 0.000 0.000 0.346 201 G C 1.462 176.375 174.900 0.021 0.000 1.287 201 G CA 0.965 46.103 45.100 0.063 0.000 0.990 201 G HN 0.959 nan 8.290 nan 0.000 0.545 202 L N -0.191 120.991 121.223 -0.068 0.000 2.191 202 L HA 0.024 4.364 4.340 0.000 0.000 0.212 202 L C 2.875 179.613 176.870 -0.220 0.000 1.103 202 L CA 1.274 56.000 54.840 -0.190 0.000 0.769 202 L CB -0.414 41.454 42.059 -0.319 0.000 0.908 202 L HN 0.410 nan 8.230 nan 0.000 0.438 203 F N 0.099 120.015 119.950 -0.057 0.000 2.293 203 F HA -0.192 4.335 4.527 0.000 0.000 0.300 203 F C 2.506 178.280 175.800 -0.043 0.000 1.086 203 F CA 1.203 59.161 58.000 -0.071 0.000 1.375 203 F CB -0.231 38.663 39.000 -0.176 0.000 1.045 203 F HN -0.036 nan 8.300 nan 0.000 0.516 204 K N 0.034 120.507 120.400 0.122 0.000 2.121 204 K HA 0.034 4.354 4.320 0.000 0.000 0.203 204 K C 2.152 178.762 176.600 0.016 0.000 1.041 204 K CA 1.295 57.621 56.287 0.066 0.000 0.969 204 K CB -0.450 32.082 32.500 0.054 0.000 0.799 204 K HN -0.053 nan 8.250 nan 0.000 0.456 205 S N 0.025 115.721 115.700 -0.007 0.000 2.343 205 S HA -0.084 4.386 4.470 0.000 0.000 0.219 205 S C 0.954 175.522 174.600 -0.054 0.000 1.033 205 S CA 1.124 59.306 58.200 -0.030 0.000 1.014 205 S CB -0.460 62.718 63.200 -0.037 0.000 0.915 205 S HN 0.339 nan 8.310 nan 0.000 0.435 206 S N 1.050 116.700 115.700 -0.083 0.000 2.439 206 S HA 0.210 4.680 4.470 0.000 0.000 0.282 206 S C 0.771 175.295 174.600 -0.127 0.000 1.170 206 S CA -0.582 57.556 58.200 -0.102 0.000 1.054 206 S CB 1.049 64.174 63.200 -0.124 0.000 0.956 206 S HN 0.428 nan 8.310 nan 0.000 0.490 207 Q N 4.112 123.821 119.800 -0.152 0.000 2.224 207 Q HA -0.169 4.171 4.340 0.000 0.000 0.203 207 Q C 1.790 177.624 176.000 -0.275 0.000 0.970 207 Q CA 1.897 57.526 55.803 -0.291 0.000 0.865 207 Q CB -0.122 28.456 28.738 -0.267 0.000 0.922 207 Q HN 0.891 nan 8.270 nan 0.000 0.445 208 N N -0.861 117.759 118.700 -0.133 0.000 2.039 208 N HA -0.150 4.590 4.740 0.000 0.000 0.193 208 N C 1.486 176.974 175.510 -0.038 0.000 1.044 208 N CA 2.478 55.491 53.050 -0.061 0.000 0.847 208 N CB -0.406 38.050 38.487 -0.051 0.000 1.030 208 N HN 0.098 nan 8.380 nan 0.000 0.422 209 T N 0.267 114.768 114.554 -0.087 0.000 2.708 209 T HA -0.139 4.211 4.350 0.000 0.000 0.266 209 T C 1.829 176.553 174.700 0.040 0.000 1.037 209 T CA 1.187 63.218 62.100 -0.114 0.000 1.146 209 T CB -0.358 68.314 68.868 -0.327 0.000 0.865 209 T HN 0.299 nan 8.240 nan 0.000 0.435 210 R N 0.407 120.927 120.500 0.035 0.000 2.094 210 R HA -0.174 4.166 4.340 0.000 0.000 0.239 210 R C 2.205 178.709 176.300 0.340 0.000 1.137 210 R CA 2.014 58.227 56.100 0.188 0.000 0.943 210 R CB -0.413 29.890 30.300 0.004 0.000 0.850 210 R HN 0.626 nan 8.270 nan 0.000 0.433 211 H N -0.787 118.371 119.070 0.148 0.000 2.495 211 H HA -0.018 4.538 4.556 0.000 0.000 0.287 211 H C 1.904 177.303 175.328 0.118 0.000 1.033 211 H CA 0.837 56.957 56.048 0.119 0.000 1.307 211 H CB 0.249 30.056 29.762 0.074 0.000 1.401 211 H HN 0.466 nan 8.280 nan 0.000 0.555 212 E N 0.558 120.907 120.200 0.248 0.000 2.051 212 E HA -0.172 4.178 4.350 0.000 0.000 0.192 212 E C 1.687 178.419 176.600 0.221 0.000 0.991 212 E CA 0.942 57.454 56.400 0.188 0.000 0.799 212 E CB -0.064 29.726 29.700 0.151 0.000 0.748 212 E HN 0.351 nan 8.360 nan 0.000 0.449 213 F N 1.568 121.631 119.950 0.189 0.000 2.084 213 F HA -0.150 4.377 4.527 0.000 0.000 0.296 213 F C 1.932 177.790 175.800 0.096 0.000 1.111 213 F CA 1.308 59.416 58.000 0.179 0.000 1.224 213 F CB -0.278 38.902 39.000 0.301 0.000 0.991 213 F HN -0.103 nan 8.300 nan 0.000 0.471 214 L N 0.322 121.575 121.223 0.050 0.000 2.127 214 L HA -0.227 4.113 4.340 0.000 0.000 0.211 214 L C 2.716 179.501 176.870 -0.142 0.000 1.089 214 L CA 1.775 56.553 54.840 -0.102 0.000 0.757 214 L CB -0.807 41.323 42.059 0.118 0.000 0.899 214 L HN 0.204 nan 8.230 nan 0.000 0.434 215 R N 0.686 121.158 120.500 -0.046 0.000 2.092 215 R HA -0.127 4.213 4.340 0.000 0.000 0.231 215 R C 2.310 178.579 176.300 -0.052 0.000 1.119 215 R CA 1.270 57.363 56.100 -0.013 0.000 0.970 215 R CB -0.205 30.123 30.300 0.046 0.000 0.864 215 R HN 0.287 nan 8.270 nan 0.000 0.440 216 A N 1.059 123.772 122.820 -0.178 0.000 2.019 216 A HA 0.041 4.361 4.320 0.000 0.000 0.219 216 A C 0.950 178.136 177.584 -0.663 0.000 1.164 216 A CA 0.655 52.455 52.037 -0.395 0.000 0.644 216 A CB -0.255 18.581 19.000 -0.273 0.000 0.805 216 A HN 0.161 nan 8.150 nan 0.000 0.449 217 V N 0.248 119.845 119.914 -0.528 0.000 2.673 217 V HA 0.229 4.349 4.120 0.000 0.000 0.303 217 V C 0.800 176.749 176.094 -0.242 0.000 1.046 217 V CA 0.424 62.460 62.300 -0.440 0.000 1.126 217 V CB -0.001 31.567 31.823 -0.425 0.000 0.934 217 V HN 0.836 nan 8.190 nan 0.000 0.487 218 R N 3.420 123.812 120.500 -0.179 0.000 2.288 218 R HA -0.175 4.165 4.340 0.000 0.000 0.345 218 R C -1.304 175.101 176.300 0.176 0.000 1.094 218 R CA 0.561 56.632 56.100 -0.048 0.000 0.897 218 R CB -1.822 28.455 30.300 -0.038 0.000 2.636 218 R HN 0.868 nan 8.270 nan 0.000 0.491 219 H N 3.980 123.003 119.070 -0.079 0.000 2.991 219 H HA 0.277 4.833 4.556 0.000 0.000 0.304 219 H C -0.474 174.844 175.328 -0.017 0.000 1.040 219 H CA -0.644 55.387 56.048 -0.027 0.000 1.410 219 H CB 0.670 30.420 29.762 -0.020 0.000 1.529 219 H HN 0.356 nan 8.280 nan 0.000 0.509 220 H N 3.873 122.984 119.070 0.067 0.000 3.217 220 H HA -0.077 4.479 4.556 0.000 0.000 0.272 220 H C 0.306 175.649 175.328 0.026 0.000 0.929 220 H CA 0.852 56.919 56.048 0.032 0.000 1.425 220 H CB -0.309 29.457 29.762 0.006 0.000 1.505 220 H HN 0.792 nan 8.280 nan 0.000 0.542 221 N N 0.000 118.785 118.700 0.142 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 38.558 38.487 0.118 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667