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 1n3s_1_H DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC EHSFVTIDGK 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 0.000 177.305 177.300 0.009 0.000 1.155 1 P CA 0.000 63.105 63.100 0.009 0.000 0.800 1 P CB 0.000 31.707 31.700 0.011 0.000 0.726 2 S N 0.812 116.515 115.700 0.006 0.000 3.465 2 S HA 0.603 5.073 4.470 0.000 0.000 0.179 2 S C 0.212 174.814 174.600 0.004 0.000 0.922 2 S CA -0.208 57.994 58.200 0.004 0.000 1.168 2 S CB -0.070 63.128 63.200 -0.003 0.000 1.229 2 S HN 0.402 nan 8.310 nan 0.000 0.867 3 L N -0.071 121.148 121.223 -0.006 0.000 2.867 3 L HA 0.688 5.028 4.340 0.000 0.000 0.235 3 L C -0.263 176.600 176.870 -0.013 0.000 2.007 3 L CA -0.608 54.226 54.840 -0.010 0.000 2.313 3 L CB 1.137 43.171 42.059 -0.041 0.000 2.475 3 L HN 0.492 nan 8.230 nan 0.000 0.585 4 S N -1.845 113.835 115.700 -0.033 0.000 2.618 4 S HA 0.348 4.818 4.470 0.000 0.000 0.277 4 S C 0.117 174.685 174.600 -0.054 0.000 1.138 4 S CA -0.676 57.509 58.200 -0.026 0.000 0.844 4 S CB 1.968 65.171 63.200 0.006 0.000 1.127 4 S HN 0.434 nan 8.310 nan 0.000 0.474 5 K N 1.349 121.729 120.400 -0.032 0.000 1.991 5 K HA -0.116 4.204 4.320 0.000 0.000 0.212 5 K C 1.380 177.947 176.600 -0.055 0.000 1.049 5 K CA 1.873 58.138 56.287 -0.037 0.000 0.932 5 K CB -0.333 32.159 32.500 -0.014 0.000 0.717 5 K HN 0.557 nan 8.250 nan 0.000 0.441 6 E N 0.655 120.838 120.200 -0.027 0.000 2.204 6 E HA -0.129 4.221 4.350 0.000 0.000 0.195 6 E C 1.751 178.243 176.600 -0.180 0.000 0.990 6 E CA 1.087 57.480 56.400 -0.011 0.000 0.821 6 E CB -0.149 29.613 29.700 0.104 0.000 0.750 6 E HN 0.368 nan 8.360 nan 0.000 0.477 7 A N 0.740 123.356 122.820 -0.341 0.000 1.929 7 A HA 0.080 4.400 4.320 0.000 0.000 0.216 7 A C 2.303 179.588 177.584 -0.498 0.000 1.176 7 A CA 1.388 52.961 52.037 -0.772 0.000 0.628 7 A CB -0.527 18.191 19.000 -0.471 0.000 0.816 7 A HN 0.287 nan 8.150 nan 0.000 0.444 8 A N -0.067 122.583 122.820 -0.283 0.000 1.897 8 A HA 0.058 4.378 4.320 0.000 0.000 0.215 8 A C 2.116 179.617 177.584 -0.139 0.000 1.181 8 A CA 1.286 53.205 52.037 -0.195 0.000 0.620 8 A CB -0.568 18.358 19.000 -0.123 0.000 0.821 8 A HN 0.446 nan 8.150 nan 0.000 0.443 9 L N -0.589 120.567 121.223 -0.112 0.000 2.046 9 L HA -0.146 4.194 4.340 0.000 0.000 0.208 9 L C 2.473 179.317 176.870 -0.043 0.000 1.077 9 L CA 0.976 55.778 54.840 -0.063 0.000 0.747 9 L CB -0.631 41.408 42.059 -0.034 0.000 0.896 9 L HN 0.227 nan 8.230 nan 0.000 0.432 10 V N -0.799 119.088 119.914 -0.046 0.000 2.323 10 V HA -0.285 3.835 4.120 0.000 0.000 0.244 10 V C 2.499 178.650 176.094 0.094 0.000 1.041 10 V CA 1.882 64.221 62.300 0.065 0.000 1.025 10 V CB -0.624 31.288 31.823 0.148 0.000 0.656 10 V HN 0.469 nan 8.190 nan 0.000 0.451 11 H N 0.938 119.898 119.070 -0.183 0.000 2.319 11 H HA -0.176 4.380 4.556 0.000 0.000 0.299 11 H C 2.262 177.501 175.328 -0.148 0.000 1.092 11 H CA 2.379 58.251 56.048 -0.294 0.000 1.302 11 H CB -0.073 29.216 29.762 -0.788 0.000 1.373 11 H HN 0.512 nan 8.280 nan 0.000 0.497 12 E N -0.461 119.612 120.200 -0.211 0.000 2.150 12 E HA -0.084 4.266 4.350 0.000 0.000 0.193 12 E C 2.292 178.810 176.600 -0.135 0.000 0.985 12 E CA 0.850 57.122 56.400 -0.213 0.000 0.814 12 E CB -0.110 29.509 29.700 -0.134 0.000 0.752 12 E HN 0.587 nan 8.360 nan 0.000 0.466 13 A N 0.569 123.345 122.820 -0.073 0.000 1.969 13 A HA -0.095 4.225 4.320 0.000 0.000 0.218 13 A C 2.063 179.628 177.584 -0.033 0.000 1.169 13 A CA 0.857 52.872 52.037 -0.037 0.000 0.635 13 A CB -0.313 18.685 19.000 -0.003 0.000 0.810 13 A HN 0.137 nan 8.150 nan 0.000 0.445 14 L N -0.850 120.358 121.223 -0.024 0.000 2.162 14 L HA -0.067 4.273 4.340 0.000 0.000 0.205 14 L C 2.395 179.235 176.870 -0.051 0.000 1.086 14 L CA 0.579 55.415 54.840 -0.007 0.000 0.778 14 L CB -0.357 41.759 42.059 0.094 0.000 0.928 14 L HN 0.210 nan 8.230 nan 0.000 0.446 15 V N 0.254 120.087 119.914 -0.136 0.000 2.427 15 V HA -0.221 3.899 4.120 0.000 0.000 0.248 15 V C 2.648 178.683 176.094 -0.098 0.000 1.051 15 V CA 1.661 63.868 62.300 -0.155 0.000 1.048 15 V CB -0.813 30.839 31.823 -0.286 0.000 0.666 15 V HN 0.457 nan 8.190 nan 0.000 0.456 16 A N -0.418 122.348 122.820 -0.089 0.000 2.121 16 A HA -0.111 4.209 4.320 0.000 0.000 0.218 16 A C 2.263 179.821 177.584 -0.042 0.000 1.154 16 A CA 1.341 53.341 52.037 -0.061 0.000 0.679 16 A CB -0.320 18.646 19.000 -0.056 0.000 0.795 16 A HN 0.465 nan 8.150 nan 0.000 0.458 17 R N -2.042 118.435 120.500 -0.039 0.000 2.404 17 R HA 0.282 4.622 4.340 0.000 0.000 0.237 17 R C 1.076 177.361 176.300 -0.024 0.000 0.907 17 R CA 0.815 56.898 56.100 -0.028 0.000 1.063 17 R CB 0.374 30.658 30.300 -0.026 0.000 1.134 17 R HN 0.616 nan 8.270 nan 0.000 0.529 18 G N 0.758 109.541 108.800 -0.027 0.000 2.176 18 G HA2 -0.252 3.708 3.960 0.000 0.000 0.252 18 G HA3 -0.252 3.708 3.960 0.000 0.000 0.252 18 G C 0.362 175.256 174.900 -0.010 0.000 1.024 18 G CA 0.250 45.339 45.100 -0.019 0.000 0.755 18 G HN 0.311 nan 8.290 nan 0.000 0.507 19 L N -0.367 120.850 121.223 -0.010 0.000 2.628 19 L HA 0.243 4.583 4.340 0.000 0.000 0.229 19 L C 0.717 177.604 176.870 0.029 0.000 1.137 19 L CA -0.157 54.680 54.840 -0.006 0.000 0.909 19 L CB 0.151 42.191 42.059 -0.032 0.000 1.137 19 L HN 0.106 nan 8.230 nan 0.000 0.470 20 E N 1.253 121.481 120.200 0.048 0.000 2.180 20 E HA 0.114 4.464 4.350 0.000 0.000 0.283 20 E C -0.040 176.610 176.600 0.083 0.000 1.061 20 E CA -0.056 56.409 56.400 0.109 0.000 0.861 20 E CB 0.982 30.755 29.700 0.120 0.000 1.056 20 E HN -0.011 nan 8.360 nan 0.000 0.407 21 T N 5.958 120.570 114.554 0.097 0.000 2.800 21 T HA -0.004 4.346 4.350 0.000 0.000 0.283 21 T C -2.161 172.556 174.700 0.029 0.000 0.999 21 T CA -0.547 61.580 62.100 0.044 0.000 1.176 21 T CB -0.128 68.756 68.868 0.026 0.000 0.973 21 T HN 0.134 nan 8.240 nan 0.000 0.519 22 P HA 0.117 nan 4.420 nan 0.000 0.242 22 P C -0.750 176.543 177.300 -0.011 0.000 1.116 22 P CA 0.193 63.290 63.100 -0.006 0.000 0.954 22 P CB 0.060 31.747 31.700 -0.023 0.000 0.908 23 L N 3.692 124.921 121.223 0.010 0.000 2.303 23 L HA 0.557 4.897 4.340 0.000 0.000 0.256 23 L C 0.170 177.047 176.870 0.013 0.000 1.034 23 L CA -0.806 54.040 54.840 0.010 0.000 0.832 23 L CB 2.091 44.171 42.059 0.035 0.000 1.403 23 L HN 0.110 nan 8.230 nan 0.000 0.419 24 R N 1.059 121.562 120.500 0.006 0.000 2.562 24 R HA 0.559 4.899 4.340 0.000 0.000 0.298 24 R C -2.345 173.957 176.300 0.003 0.000 0.961 24 R CA -1.701 54.400 56.100 0.001 0.000 0.881 24 R CB 1.118 31.412 30.300 -0.011 0.000 1.159 24 R HN 0.370 nan 8.270 nan 0.000 0.450 25 P HA 0.057 nan 4.420 nan 0.000 0.262 25 P C -1.910 175.379 177.300 -0.018 0.000 1.199 25 P CA -0.817 62.286 63.100 0.005 0.000 0.763 25 P CB 0.386 32.090 31.700 0.006 0.000 0.790 26 P HA -0.321 nan 4.420 nan 0.000 0.225 26 P C 0.841 178.079 177.300 -0.103 0.000 1.154 26 P CA 1.531 64.603 63.100 -0.047 0.000 0.885 26 P CB -0.068 31.622 31.700 -0.016 0.000 0.785 27 V N -3.677 116.197 119.914 -0.066 0.000 0.679 27 V HA -0.332 3.788 4.120 0.000 0.000 0.092 27 V C 0.700 176.786 176.094 -0.014 0.000 0.966 27 V CA 2.219 64.484 62.300 -0.059 0.000 3.136 27 V CB -2.175 29.581 31.823 -0.112 0.000 0.296 27 V HN 0.553 nan 8.190 nan 0.000 0.258 28 H N 1.476 120.559 119.070 0.022 0.000 2.457 28 H HA 0.753 5.309 4.556 0.000 0.000 0.335 28 H C -0.502 174.842 175.328 0.026 0.000 1.115 28 H CA -0.758 55.303 56.048 0.022 0.000 1.219 28 H CB 0.849 30.623 29.762 0.020 0.000 1.471 28 H HN 0.613 nan 8.280 nan 0.000 0.491 29 E N 3.867 124.171 120.200 0.173 0.000 1.893 29 E HA 0.055 4.405 4.350 0.000 0.000 0.269 29 E C -0.306 176.400 176.600 0.177 0.000 1.129 29 E CA -0.367 56.108 56.400 0.126 0.000 0.904 29 E CB 0.468 30.214 29.700 0.077 0.000 1.077 29 E HN 0.601 nan 8.360 nan 0.000 0.407 30 M N 2.930 122.673 119.600 0.238 0.000 2.246 30 M HA 0.011 4.491 4.480 0.000 0.000 0.350 30 M C -0.044 176.324 176.300 0.112 0.000 1.406 30 M CA -0.208 55.211 55.300 0.197 0.000 1.089 30 M CB 0.386 33.130 32.600 0.241 0.000 1.782 30 M HN 0.231 nan 8.290 nan 0.000 0.457 31 D N 3.905 124.354 120.400 0.082 0.000 2.730 31 D HA -0.149 4.491 4.640 0.000 0.000 0.225 31 D C 0.784 177.123 176.300 0.065 0.000 1.107 31 D CA 0.829 54.866 54.000 0.061 0.000 0.837 31 D CB 0.579 41.406 40.800 0.045 0.000 1.171 31 D HN 0.792 nan 8.370 nan 0.000 0.498 32 N N 2.201 120.937 118.700 0.059 0.000 2.094 32 N HA -0.205 4.535 4.740 0.000 0.000 0.191 32 N C 0.889 176.437 175.510 0.063 0.000 1.023 32 N CA 1.471 54.557 53.050 0.061 0.000 0.857 32 N CB 0.147 38.665 38.487 0.053 0.000 1.013 32 N HN 0.473 nan 8.380 nan 0.000 0.426 33 E N -1.684 118.549 120.200 0.054 0.000 2.371 33 E HA 0.040 4.390 4.350 0.000 0.000 0.194 33 E C 1.590 178.219 176.600 0.049 0.000 1.012 33 E CA 0.729 57.160 56.400 0.052 0.000 0.860 33 E CB 0.008 29.730 29.700 0.038 0.000 0.811 33 E HN 0.283 nan 8.360 nan 0.000 0.502 34 T N 0.280 114.864 114.554 0.051 0.000 2.937 34 T HA 0.016 4.366 4.350 0.000 0.000 0.260 34 T C 1.682 176.422 174.700 0.066 0.000 1.051 34 T CA 0.509 62.639 62.100 0.049 0.000 1.141 34 T CB 0.011 68.908 68.868 0.049 0.000 0.879 34 T HN 0.078 nan 8.240 nan 0.000 0.459 35 R N 1.282 121.831 120.500 0.081 0.000 2.096 35 R HA -0.020 4.320 4.340 0.000 0.000 0.235 35 R C 2.456 178.817 176.300 0.101 0.000 1.127 35 R CA 1.090 57.249 56.100 0.099 0.000 0.968 35 R CB -0.142 30.220 30.300 0.104 0.000 0.861 35 R HN 0.384 nan 8.270 nan 0.000 0.440 36 K N 0.404 120.859 120.400 0.092 0.000 2.025 36 K HA -0.080 4.240 4.320 0.000 0.000 0.207 36 K C 2.282 178.936 176.600 0.090 0.000 1.049 36 K CA 1.806 58.152 56.287 0.098 0.000 0.933 36 K CB -0.112 32.457 32.500 0.115 0.000 0.714 36 K HN 0.191 nan 8.250 nan 0.000 0.438 37 S N 1.372 117.110 115.700 0.063 0.000 2.423 37 S HA -0.051 4.419 4.470 0.000 0.000 0.231 37 S C 2.053 176.666 174.600 0.022 0.000 1.014 37 S CA 0.720 58.938 58.200 0.029 0.000 0.965 37 S CB -0.406 62.795 63.200 0.001 0.000 0.785 37 S HN 0.154 nan 8.310 nan 0.000 0.495 38 L N 0.474 121.726 121.223 0.049 0.000 2.095 38 L HA 0.146 4.486 4.340 0.000 0.000 0.204 38 L C 2.491 179.432 176.870 0.118 0.000 1.080 38 L CA 0.954 55.829 54.840 0.060 0.000 0.759 38 L CB -0.424 41.697 42.059 0.104 0.000 0.914 38 L HN 0.282 nan 8.230 nan 0.000 0.439 39 I N -0.137 120.514 120.570 0.134 0.000 2.315 39 I HA -0.230 3.940 4.170 0.000 0.000 0.248 39 I C 2.760 178.925 176.117 0.079 0.000 1.117 39 I CA 1.008 62.394 61.300 0.143 0.000 1.404 39 I CB -0.347 37.718 38.000 0.108 0.000 1.071 39 I HN 0.174 nan 8.210 nan 0.000 0.419 40 A N 0.879 123.727 122.820 0.047 0.000 1.933 40 A HA -0.123 4.197 4.320 0.000 0.000 0.218 40 A C 2.418 180.005 177.584 0.006 0.000 1.175 40 A CA 1.859 53.911 52.037 0.026 0.000 0.628 40 A CB -1.343 17.689 19.000 0.054 0.000 0.814 40 A HN 0.456 nan 8.150 nan 0.000 0.444 41 G N -1.777 107.011 108.800 -0.020 0.000 2.408 41 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 41 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 41 G C 1.516 176.348 174.900 -0.113 0.000 1.150 41 G CA 1.009 46.055 45.100 -0.091 0.000 0.776 41 G HN 0.651 nan 8.290 nan 0.000 0.542 42 H N -0.562 118.513 119.070 0.008 0.000 2.502 42 H HA 0.143 4.699 4.556 0.000 0.000 0.283 42 H C 2.467 177.796 175.328 0.001 0.000 1.015 42 H CA 0.727 56.781 56.048 0.010 0.000 1.298 42 H CB 0.190 29.965 29.762 0.022 0.000 1.411 42 H HN 0.206 nan 8.280 nan 0.000 0.556 43 M N -0.263 119.392 119.600 0.092 0.000 2.349 43 M HA -0.048 4.432 4.480 0.000 0.000 0.266 43 M C 2.040 178.352 176.300 0.020 0.000 1.076 43 M CA 0.780 56.100 55.300 0.033 0.000 1.126 43 M CB -0.800 31.787 32.600 -0.022 0.000 1.392 43 M HN 0.051 nan 8.290 nan 0.000 0.440 44 T N 0.533 115.094 114.554 0.011 0.000 2.821 44 T HA -0.092 4.258 4.350 0.000 0.000 0.267 44 T C 1.735 176.439 174.700 0.006 0.000 1.046 44 T CA 1.020 63.120 62.100 0.000 0.000 1.139 44 T CB 0.033 68.892 68.868 -0.014 0.000 0.871 44 T HN 0.352 nan 8.240 nan 0.000 0.454 45 E N 0.787 120.998 120.200 0.017 0.000 2.072 45 E HA 0.008 4.358 4.350 0.000 0.000 0.190 45 E C 2.276 178.898 176.600 0.037 0.000 0.982 45 E CA 0.716 57.134 56.400 0.029 0.000 0.803 45 E CB -0.243 29.490 29.700 0.055 0.000 0.755 45 E HN 0.501 nan 8.360 nan 0.000 0.453 46 I N 0.879 121.476 120.570 0.045 0.000 2.179 46 I HA -0.280 3.890 4.170 0.000 0.000 0.242 46 I C 2.615 178.745 176.117 0.023 0.000 1.088 46 I CA 1.147 62.469 61.300 0.036 0.000 1.357 46 I CB -0.211 37.812 38.000 0.037 0.000 1.051 46 I HN 0.075 nan 8.210 nan 0.000 0.409 47 M N -0.469 119.141 119.600 0.018 0.000 2.229 47 M HA -0.226 4.254 4.480 0.000 0.000 0.264 47 M C 2.249 178.555 176.300 0.010 0.000 1.063 47 M CA 1.635 56.941 55.300 0.011 0.000 1.114 47 M CB -0.304 32.300 32.600 0.006 0.000 1.387 47 M HN 0.258 nan 8.290 nan 0.000 0.420 48 Q N 0.247 120.053 119.800 0.010 0.000 2.172 48 Q HA -0.057 4.283 4.340 0.000 0.000 0.200 48 Q C 1.759 177.765 176.000 0.010 0.000 0.964 48 Q CA 0.990 56.797 55.803 0.008 0.000 0.855 48 Q CB -0.007 28.734 28.738 0.006 0.000 0.918 48 Q HN 0.537 nan 8.270 nan 0.000 0.444 49 L N 0.040 121.271 121.223 0.013 0.000 2.599 49 L HA -0.008 4.332 4.340 0.000 0.000 0.230 49 L C 1.440 178.317 176.870 0.012 0.000 1.141 49 L CA 0.282 55.130 54.840 0.014 0.000 0.877 49 L CB 0.110 42.179 42.059 0.017 0.000 1.009 49 L HN 0.179 nan 8.230 nan 0.000 0.447 50 L N -0.468 120.762 121.223 0.012 0.000 2.640 50 L HA 0.196 4.536 4.340 0.000 0.000 0.230 50 L C 0.227 177.102 176.870 0.009 0.000 1.123 50 L CA -0.141 54.706 54.840 0.012 0.000 0.900 50 L CB 0.037 42.104 42.059 0.013 0.000 1.146 50 L HN 0.310 nan 8.230 nan 0.000 0.484 51 N N 0.694 119.399 118.700 0.008 0.000 2.754 51 N HA -0.163 4.577 4.740 0.000 0.000 0.248 51 N C -0.496 175.017 175.510 0.005 0.000 1.093 51 N CA 0.774 53.828 53.050 0.006 0.000 0.699 51 N CB -1.691 36.800 38.487 0.006 0.000 1.016 51 N HN 0.285 nan 8.380 nan 0.000 0.552 52 L N 0.416 121.642 121.223 0.005 0.000 2.289 52 L HA 0.273 4.613 4.340 0.000 0.000 0.285 52 L C 1.022 177.894 176.870 0.002 0.000 1.049 52 L CA -0.509 54.333 54.840 0.004 0.000 0.804 52 L CB 1.179 43.240 42.059 0.004 0.000 1.195 52 L HN 0.023 nan 8.230 nan 0.000 0.428 53 D N 3.945 124.346 120.400 0.001 0.000 2.359 53 D HA 0.072 4.712 4.640 0.000 0.000 0.250 53 D C 0.747 177.047 176.300 -0.001 0.000 1.264 53 D CA -0.077 53.923 54.000 0.000 0.000 0.911 53 D CB 0.964 41.764 40.800 -0.000 0.000 1.056 53 D HN 0.510 nan 8.370 nan 0.000 0.499 54 L N 3.261 124.483 121.223 -0.001 0.000 2.599 54 L HA 0.031 4.371 4.340 0.000 0.000 0.230 54 L C 2.268 179.136 176.870 -0.003 0.000 1.141 54 L CA 0.053 54.891 54.840 -0.002 0.000 0.877 54 L CB 0.022 42.079 42.059 -0.003 0.000 1.009 54 L HN 0.388 nan 8.230 nan 0.000 0.447 55 A N -0.881 121.937 122.820 -0.003 0.000 2.169 55 A HA -0.086 4.234 4.320 0.000 0.000 0.212 55 A C 0.712 178.294 177.584 -0.003 0.000 1.153 55 A CA 0.092 52.127 52.037 -0.004 0.000 0.756 55 A CB -0.355 18.643 19.000 -0.004 0.000 0.813 55 A HN 0.341 nan 8.150 nan 0.000 0.471 56 D N 0.594 120.993 120.400 -0.002 0.000 2.390 56 D HA 0.106 4.746 4.640 0.000 0.000 0.249 56 D C 0.882 177.181 176.300 -0.002 0.000 1.144 56 D CA 0.119 54.117 54.000 -0.002 0.000 0.880 56 D CB 0.720 41.519 40.800 -0.002 0.000 1.182 56 D HN 0.340 nan 8.370 nan 0.000 0.451 57 D N 1.719 122.117 120.400 -0.002 0.000 2.354 57 D HA -0.177 4.463 4.640 0.000 0.000 0.216 57 D C 1.034 177.333 176.300 -0.001 0.000 0.970 57 D CA 0.555 54.554 54.000 -0.001 0.000 0.905 57 D CB 0.155 40.954 40.800 -0.002 0.000 0.903 57 D HN 0.220 nan 8.370 nan 0.000 0.508 58 S N -0.701 114.998 115.700 -0.001 0.000 2.566 58 S HA 0.170 4.640 4.470 0.000 0.000 0.234 58 S C 1.859 176.458 174.600 -0.002 0.000 1.075 58 S CA -0.430 57.769 58.200 -0.002 0.000 0.926 58 S CB 0.021 63.218 63.200 -0.004 0.000 0.811 58 S HN 0.133 nan 8.310 nan 0.000 0.518 59 L N 1.208 122.429 121.223 -0.002 0.000 2.552 59 L HA 0.164 4.504 4.340 0.000 0.000 0.227 59 L C 2.283 179.153 176.870 -0.000 0.000 1.146 59 L CA 0.393 55.231 54.840 -0.002 0.000 0.858 59 L CB -0.292 41.766 42.059 -0.002 0.000 0.969 59 L HN 0.395 nan 8.230 nan 0.000 0.451 60 M N -0.460 119.142 119.600 0.002 0.000 2.099 60 M HA -0.153 4.327 4.480 0.000 0.000 0.262 60 M C 1.876 178.184 176.300 0.014 0.000 1.067 60 M CA 1.624 56.927 55.300 0.004 0.000 1.124 60 M CB 0.157 32.758 32.600 0.002 0.000 1.353 60 M HN 0.096 nan 8.290 nan 0.000 0.410 61 E N -0.743 119.469 120.200 0.020 0.000 2.489 61 E HA -0.017 4.333 4.350 0.000 0.000 0.193 61 E C 1.731 178.351 176.600 0.034 0.000 1.057 61 E CA 0.671 57.099 56.400 0.046 0.000 0.866 61 E CB -0.161 29.566 29.700 0.044 0.000 0.916 61 E HN 0.511 nan 8.360 nan 0.000 0.500 62 T N 1.326 115.884 114.554 0.007 0.000 2.746 62 T HA -0.102 4.248 4.350 0.000 0.000 0.267 62 T C -0.839 173.846 174.700 -0.026 0.000 1.039 62 T CA 1.106 63.197 62.100 -0.016 0.000 1.142 62 T CB -1.019 67.838 68.868 -0.018 0.000 0.866 62 T HN 0.161 nan 8.240 nan 0.000 0.444 63 P HA -0.073 nan 4.420 nan 0.000 0.221 63 P C 1.142 178.450 177.300 0.013 0.000 1.150 63 P CA 0.976 64.069 63.100 -0.012 0.000 0.800 63 P CB -0.019 31.683 31.700 0.004 0.000 0.787 64 H N -0.015 119.022 119.070 -0.055 0.000 2.395 64 H HA 0.063 4.619 4.556 0.000 0.000 0.299 64 H C 1.857 177.148 175.328 -0.061 0.000 1.070 64 H CA 1.511 57.529 56.048 -0.050 0.000 1.356 64 H CB -0.167 29.574 29.762 -0.035 0.000 1.401 64 H HN -0.070 nan 8.280 nan 0.000 0.524 65 R N -0.479 119.897 120.500 -0.206 0.000 2.115 65 R HA 0.026 4.366 4.340 0.000 0.000 0.226 65 R C 2.381 178.554 176.300 -0.212 0.000 1.100 65 R CA 1.339 57.289 56.100 -0.250 0.000 0.980 65 R CB -0.013 30.196 30.300 -0.152 0.000 0.875 65 R HN 0.353 nan 8.270 nan 0.000 0.445 66 I N 0.437 120.884 120.570 -0.204 0.000 2.439 66 I HA -0.188 3.982 4.170 0.000 0.000 0.251 66 I C 2.474 178.338 176.117 -0.422 0.000 1.139 66 I CA 0.934 62.045 61.300 -0.316 0.000 1.438 66 I CB -0.240 37.562 38.000 -0.331 0.000 1.085 66 I HN 0.163 nan 8.210 nan 0.000 0.427 67 A N 0.405 123.073 122.820 -0.253 0.000 1.897 67 A HA -0.173 4.147 4.320 0.000 0.000 0.215 67 A C 2.379 179.918 177.584 -0.074 0.000 1.181 67 A CA 1.233 53.188 52.037 -0.137 0.000 0.620 67 A CB -0.353 18.639 19.000 -0.015 0.000 0.821 67 A HN 0.160 nan 8.150 nan 0.000 0.443 68 K N -0.668 119.646 120.400 -0.143 0.000 2.211 68 K HA -0.063 4.257 4.320 0.000 0.000 0.203 68 K C 1.963 178.507 176.600 -0.092 0.000 1.050 68 K CA 1.336 57.545 56.287 -0.130 0.000 0.945 68 K CB -0.250 32.091 32.500 -0.265 0.000 0.732 68 K HN 0.607 nan 8.250 nan 0.000 0.451 69 M N -0.518 119.020 119.600 -0.103 0.000 2.098 69 M HA -0.190 4.290 4.480 0.000 0.000 0.262 69 M C 1.632 177.895 176.300 -0.062 0.000 1.072 69 M CA 1.534 56.784 55.300 -0.083 0.000 1.133 69 M CB -0.150 32.414 32.600 -0.061 0.000 1.344 69 M HN 0.006 nan 8.290 nan 0.000 0.414 70 Y N -0.130 120.006 120.300 -0.273 0.000 2.274 70 Y HA -0.141 4.409 4.550 0.000 0.000 0.290 70 Y C 2.335 178.208 175.900 -0.046 0.000 1.145 70 Y CA 1.149 59.075 58.100 -0.290 0.000 1.203 70 Y CB -1.091 37.358 38.460 -0.019 0.000 0.984 70 Y HN 0.110 nan 8.280 nan 0.000 0.533 71 V N -0.783 119.220 119.914 0.147 0.000 2.492 71 V HA -0.089 4.031 4.120 0.000 0.000 0.241 71 V C 1.456 177.586 176.094 0.061 0.000 1.041 71 V CA 1.682 64.056 62.300 0.123 0.000 1.057 71 V CB -0.170 31.719 31.823 0.110 0.000 0.711 71 V HN 0.218 nan 8.190 nan 0.000 0.468 72 D N -0.676 119.734 120.400 0.018 0.000 2.388 72 D HA 0.061 4.701 4.640 0.000 0.000 0.208 72 D C 1.618 177.899 176.300 -0.032 0.000 1.035 72 D CA 0.450 54.449 54.000 -0.002 0.000 0.875 72 D CB 0.830 41.625 40.800 -0.008 0.000 0.984 72 D HN 0.557 nan 8.370 nan 0.000 0.508 73 E N 0.737 120.896 120.200 -0.069 0.000 2.406 73 E HA 0.120 4.470 4.350 0.000 0.000 0.200 73 E C 2.202 178.717 176.600 -0.141 0.000 1.034 73 E CA -0.153 56.187 56.400 -0.099 0.000 1.057 73 E CB 0.051 29.685 29.700 -0.109 0.000 1.751 73 E HN 0.078 nan 8.360 nan 0.000 0.525 74 I N -0.952 119.468 120.570 -0.250 0.000 2.756 74 I HA -0.054 4.116 4.170 0.000 0.000 0.262 74 I C 0.721 176.705 176.117 -0.222 0.000 1.225 74 I CA 1.135 62.241 61.300 -0.323 0.000 1.472 74 I CB 0.021 37.727 38.000 -0.490 0.000 1.094 74 I HN -0.046 nan 8.210 nan 0.000 0.454 75 F N 1.384 121.228 119.950 -0.177 0.000 2.735 75 F HA 0.295 4.822 4.527 0.000 0.000 0.304 75 F C 2.235 177.925 175.800 -0.184 0.000 1.119 75 F CA -0.737 57.135 58.000 -0.213 0.000 1.280 75 F CB -0.630 38.236 39.000 -0.222 0.000 0.994 75 F HN 0.162 nan 8.300 nan 0.000 0.520 76 S N -0.749 114.941 115.700 -0.016 0.000 2.474 76 S HA -0.076 4.394 4.470 0.000 0.000 0.235 76 S C 2.180 176.683 174.600 -0.163 0.000 0.997 76 S CA 1.191 59.359 58.200 -0.053 0.000 0.949 76 S CB -0.630 62.544 63.200 -0.043 0.000 0.766 76 S HN 0.358 nan 8.310 nan 0.000 0.517 77 G N 0.913 109.495 108.800 -0.364 0.000 2.744 77 G HA2 0.191 4.151 3.960 0.000 0.000 0.211 77 G HA3 0.191 4.151 3.960 0.000 0.000 0.211 77 G C 1.190 175.587 174.900 -0.837 0.000 1.143 77 G CA 0.112 44.633 45.100 -0.966 0.000 0.788 77 G HN 0.536 nan 8.290 nan 0.000 0.534 78 L N -0.205 120.814 121.223 -0.340 0.000 2.395 78 L HA 0.141 4.481 4.340 0.000 0.000 0.218 78 L C 0.497 177.351 176.870 -0.027 0.000 1.130 78 L CA 0.180 54.919 54.840 -0.168 0.000 0.826 78 L CB 0.159 42.153 42.059 -0.107 0.000 0.941 78 L HN 0.092 nan 8.230 nan 0.000 0.451 79 D N -1.652 118.746 120.400 -0.003 0.000 2.303 79 D HA 0.081 4.721 4.640 0.000 0.000 0.236 79 D C 0.152 176.598 176.300 0.243 0.000 1.068 79 D CA -0.451 53.622 54.000 0.123 0.000 0.830 79 D CB 0.959 41.813 40.800 0.089 0.000 1.109 79 D HN -0.054 nan 8.370 nan 0.000 0.496 80 Y N 2.267 122.656 120.300 0.148 0.000 2.553 80 Y HA 0.183 4.733 4.550 0.000 0.000 0.303 80 Y C 1.927 177.842 175.900 0.026 0.000 1.194 80 Y CA 0.414 58.566 58.100 0.086 0.000 1.305 80 Y CB 0.128 38.487 38.460 -0.169 0.000 1.045 80 Y HN 0.592 nan 8.280 nan 0.000 0.514 81 A N -0.358 122.568 122.820 0.177 0.000 2.072 81 A HA -0.058 4.262 4.320 0.000 0.000 0.216 81 A C 1.768 179.415 177.584 0.106 0.000 1.156 81 A CA 0.803 52.906 52.037 0.109 0.000 0.701 81 A CB -0.131 18.918 19.000 0.082 0.000 0.816 81 A HN 0.285 nan 8.150 nan 0.000 0.458 82 N N -0.814 117.976 118.700 0.151 0.000 2.383 82 N HA 0.089 4.829 4.740 0.000 0.000 0.192 82 N C -0.378 175.188 175.510 0.094 0.000 1.141 82 N CA -0.055 53.078 53.050 0.138 0.000 0.851 82 N CB -0.206 38.381 38.487 0.166 0.000 0.976 82 N HN 0.455 nan 8.380 nan 0.000 0.465 83 F N 3.889 123.689 119.950 -0.251 0.000 2.529 83 F HA 0.151 4.678 4.527 0.000 0.000 0.365 83 F C -1.512 174.103 175.800 -0.308 0.000 1.102 83 F CA -1.900 55.719 58.000 -0.635 0.000 1.271 83 F CB 0.432 39.032 39.000 -0.667 0.000 1.120 83 F HN 0.008 nan 8.300 nan 0.000 0.579 84 P HA -0.015 nan 4.420 nan 0.000 0.268 84 P C -1.404 175.800 177.300 -0.160 0.000 1.205 84 P CA -0.168 62.724 63.100 -0.346 0.000 0.771 84 P CB 0.438 31.874 31.700 -0.440 0.000 0.858 85 K N 3.178 123.535 120.400 -0.073 0.000 2.110 85 K HA 0.234 4.554 4.320 0.000 0.000 0.260 85 K C 0.344 176.932 176.600 -0.020 0.000 1.126 85 K CA -0.218 56.061 56.287 -0.013 0.000 1.005 85 K CB -0.644 31.850 32.500 -0.009 0.000 1.336 85 K HN 0.430 nan 8.250 nan 0.000 0.369 86 I N 2.558 123.128 120.570 0.001 0.000 2.618 86 I HA -0.056 4.114 4.170 0.000 0.000 0.284 86 I C 0.820 176.943 176.117 0.010 0.000 1.146 86 I CA 0.405 61.704 61.300 -0.002 0.000 1.425 86 I CB 0.464 38.483 38.000 0.033 0.000 1.383 86 I HN 0.480 nan 8.210 nan 0.000 0.562 87 T N 5.892 120.447 114.554 0.001 0.000 2.840 87 T HA 0.693 5.043 4.350 0.000 0.000 0.287 87 T C -0.683 174.025 174.700 0.013 0.000 0.991 87 T CA -0.914 61.191 62.100 0.009 0.000 0.964 87 T CB 0.819 69.691 68.868 0.007 0.000 0.954 87 T HN 0.417 nan 8.240 nan 0.000 0.438 88 L N 2.530 123.764 121.223 0.019 0.000 2.322 88 L HA 0.721 5.061 4.340 0.000 0.000 0.281 88 L C -0.435 176.453 176.870 0.031 0.000 1.014 88 L CA -1.378 53.478 54.840 0.027 0.000 0.815 88 L CB 1.215 43.289 42.059 0.025 0.000 1.247 88 L HN 0.558 nan 8.230 nan 0.000 0.421 89 I N 1.648 122.242 120.570 0.040 0.000 2.396 89 I HA 0.212 4.382 4.170 0.000 0.000 0.292 89 I C 0.615 176.757 176.117 0.041 0.000 0.999 89 I CA -0.329 60.993 61.300 0.037 0.000 1.310 89 I CB 1.599 39.622 38.000 0.038 0.000 1.404 89 I HN 0.760 nan 8.210 nan 0.000 0.496 90 E N 4.674 124.893 120.200 0.033 0.000 2.414 90 E HA -0.086 4.264 4.350 0.000 0.000 0.263 90 E C -0.089 176.532 176.600 0.035 0.000 1.000 90 E CA -0.257 56.162 56.400 0.032 0.000 0.914 90 E CB 0.530 30.245 29.700 0.024 0.000 0.948 90 E HN 0.395 nan 8.360 nan 0.000 0.444 91 N N 3.537 122.260 118.700 0.038 0.000 2.819 91 N HA -0.016 4.724 4.740 0.000 0.000 0.284 91 N C 0.020 175.545 175.510 0.025 0.000 1.196 91 N CA 0.267 53.338 53.050 0.036 0.000 1.114 91 N CB 0.236 38.748 38.487 0.041 0.000 1.437 91 N HN 0.366 nan 8.380 nan 0.000 0.518 92 K N 1.352 121.765 120.400 0.022 0.000 2.305 92 K HA 0.039 4.359 4.320 0.000 0.000 0.199 92 K C 0.968 177.576 176.600 0.014 0.000 1.047 92 K CA 0.905 57.202 56.287 0.017 0.000 0.976 92 K CB 0.200 32.709 32.500 0.016 0.000 0.765 92 K HN 0.404 nan 8.250 nan 0.000 0.474 93 M N 0.781 120.390 119.600 0.015 0.000 2.595 93 M HA 0.061 4.541 4.480 0.000 0.000 0.248 93 M C -0.266 176.039 176.300 0.008 0.000 1.119 93 M CA 0.655 55.961 55.300 0.011 0.000 1.079 93 M CB -0.087 32.519 32.600 0.011 0.000 1.472 93 M HN -0.130 nan 8.290 nan 0.000 0.501 94 K N -0.707 119.700 120.400 0.011 0.000 3.069 94 K HA -0.116 4.204 4.320 0.000 0.000 0.267 94 K C -0.851 175.752 176.600 0.005 0.000 1.082 94 K CA 0.272 56.565 56.287 0.009 0.000 0.782 94 K CB -2.761 29.742 32.500 0.006 0.000 1.230 94 K HN 0.226 nan 8.250 nan 0.000 0.488 95 V N 2.192 122.109 119.914 0.005 0.000 2.479 95 V HA -0.117 4.003 4.120 0.000 0.000 0.284 95 V C 1.515 177.602 176.094 -0.010 0.000 0.981 95 V CA 1.128 63.425 62.300 -0.005 0.000 1.139 95 V CB -0.009 31.809 31.823 -0.009 0.000 0.947 95 V HN 0.408 nan 8.190 nan 0.000 0.468 96 D N 2.186 122.576 120.400 -0.016 0.000 2.328 96 D HA 0.083 4.723 4.640 0.000 0.000 0.221 96 D C 0.498 176.777 176.300 -0.034 0.000 1.072 96 D CA -0.140 53.846 54.000 -0.022 0.000 0.850 96 D CB 0.923 41.712 40.800 -0.019 0.000 0.922 96 D HN 0.526 nan 8.370 nan 0.000 0.516 97 E N 0.586 120.762 120.200 -0.039 0.000 2.334 97 E HA 0.421 4.771 4.350 0.000 0.000 0.256 97 E C 0.104 176.662 176.600 -0.071 0.000 0.958 97 E CA -0.853 55.520 56.400 -0.046 0.000 0.821 97 E CB 2.164 31.846 29.700 -0.029 0.000 1.269 97 E HN 0.180 nan 8.360 nan 0.000 0.413 98 M N -0.724 118.846 119.600 -0.050 0.000 2.409 98 M HA 0.593 5.073 4.480 0.000 0.000 0.329 98 M C -0.809 175.442 176.300 -0.081 0.000 1.180 98 M CA -0.773 54.489 55.300 -0.062 0.000 1.053 98 M CB 1.290 33.925 32.600 0.059 0.000 1.586 98 M HN -0.033 nan 8.290 nan 0.000 0.461 99 V N 1.778 121.585 119.914 -0.179 0.000 2.540 99 V HA 0.584 4.704 4.120 0.000 0.000 0.302 99 V C -0.541 175.550 176.094 -0.006 0.000 1.035 99 V CA -0.411 61.805 62.300 -0.139 0.000 0.873 99 V CB 1.992 33.629 31.823 -0.308 0.000 0.992 99 V HN 1.036 nan 8.190 nan 0.000 0.428 100 T N 3.751 118.352 114.554 0.078 0.000 2.881 100 T HA 0.516 4.866 4.350 0.000 0.000 0.291 100 T C -0.601 174.177 174.700 0.130 0.000 0.990 100 T CA -0.454 61.732 62.100 0.143 0.000 0.976 100 T CB 1.686 70.661 68.868 0.178 0.000 0.970 100 T HN 0.306 nan 8.240 nan 0.000 0.438 101 V N 5.142 125.142 119.914 0.142 0.000 2.293 101 V HA 0.440 4.560 4.120 0.000 0.000 0.275 101 V C 0.541 176.699 176.094 0.106 0.000 1.021 101 V CA -0.932 61.435 62.300 0.111 0.000 0.815 101 V CB 0.444 32.331 31.823 0.106 0.000 1.025 101 V HN 0.810 nan 8.190 nan 0.000 0.448 102 R N 2.393 122.950 120.500 0.094 0.000 2.607 102 R HA 0.555 4.895 4.340 0.000 0.000 0.261 102 R C -0.464 175.870 176.300 0.057 0.000 1.051 102 R CA -0.696 55.453 56.100 0.082 0.000 1.110 102 R CB 0.616 30.981 30.300 0.108 0.000 1.158 102 R HN 0.491 nan 8.270 nan 0.000 0.543 103 D N 0.243 120.668 120.400 0.041 0.000 2.708 103 D HA -0.162 4.478 4.640 0.000 0.000 0.236 103 D C -0.464 175.845 176.300 0.015 0.000 1.146 103 D CA 1.013 55.024 54.000 0.019 0.000 0.662 103 D CB -1.019 39.786 40.800 0.009 0.000 1.059 103 D HN 0.492 nan 8.370 nan 0.000 0.428 104 I N 0.873 121.458 120.570 0.024 0.000 2.471 104 I HA -0.025 4.145 4.170 0.000 0.000 0.286 104 I C 1.172 177.296 176.117 0.011 0.000 1.079 104 I CA 0.137 61.449 61.300 0.021 0.000 1.398 104 I CB 0.724 38.742 38.000 0.032 0.000 1.403 104 I HN -0.197 nan 8.210 nan 0.000 0.530 105 T N 8.069 122.624 114.554 0.002 0.000 2.829 105 T HA 0.191 4.541 4.350 0.000 0.000 0.293 105 T C -0.234 174.465 174.700 -0.002 0.000 0.970 105 T CA 0.127 62.225 62.100 -0.004 0.000 1.168 105 T CB 0.061 68.923 68.868 -0.010 0.000 0.911 105 T HN 0.328 nan 8.240 nan 0.000 0.535 106 L N 5.079 126.302 121.223 -0.000 0.000 2.372 106 L HA 0.536 4.876 4.340 0.000 0.000 0.274 106 L C -0.057 176.807 176.870 -0.010 0.000 0.988 106 L CA -0.500 54.340 54.840 0.000 0.000 0.833 106 L CB 1.392 43.458 42.059 0.011 0.000 1.236 106 L HN 0.712 nan 8.230 nan 0.000 0.410 107 T N 0.712 115.253 114.554 -0.021 0.000 2.791 107 T HA 0.654 5.004 4.350 0.000 0.000 0.288 107 T C -0.371 174.304 174.700 -0.042 0.000 0.999 107 T CA -0.520 61.561 62.100 -0.032 0.000 0.952 107 T CB 1.649 70.492 68.868 -0.042 0.000 0.938 107 T HN 0.504 nan 8.240 nan 0.000 0.444 108 S N 2.087 117.760 115.700 -0.045 0.000 2.911 108 S HA 0.896 5.366 4.470 0.000 0.000 0.319 108 S C -1.112 173.458 174.600 -0.050 0.000 1.154 108 S CA -0.607 57.565 58.200 -0.047 0.000 0.857 108 S CB 1.674 64.848 63.200 -0.044 0.000 1.279 108 S HN 0.919 nan 8.310 nan 0.000 0.593 109 T N 1.244 115.776 114.554 -0.037 0.000 2.993 109 T HA 0.383 4.734 4.350 0.000 0.000 0.312 109 T C -0.473 174.231 174.700 0.008 0.000 1.115 109 T CA -0.611 61.477 62.100 -0.020 0.000 1.027 109 T CB 0.411 69.266 68.868 -0.022 0.000 1.116 109 T HN 0.995 nan 8.240 nan 0.000 0.464 110 C N 2.619 121.964 119.300 0.075 0.000 2.576 110 C HA 0.434 4.894 4.460 0.000 0.000 0.401 110 C C 1.821 176.954 174.990 0.238 0.000 1.314 110 C CA -0.506 58.623 59.018 0.184 0.000 1.855 110 C CB -0.640 27.261 27.740 0.269 0.000 2.537 110 C HN 1.106 nan 8.230 nan 0.000 0.578 111 E N 1.241 121.564 120.200 0.205 0.000 2.409 111 E HA -0.209 4.141 4.350 0.000 0.000 0.198 111 E C 0.847 177.530 176.600 0.138 0.000 1.024 111 E CA 1.353 57.845 56.400 0.152 0.000 0.861 111 E CB -0.323 29.360 29.700 -0.028 0.000 0.788 111 E HN 0.954 nan 8.360 nan 0.000 0.521 112 H N 0.054 119.230 119.070 0.176 0.000 2.448 112 H HA 0.193 4.749 4.556 0.000 0.000 0.292 112 H C 0.984 176.383 175.328 0.119 0.000 1.035 112 H CA 1.443 57.563 56.048 0.120 0.000 1.349 112 H CB 0.667 30.486 29.762 0.094 0.000 1.425 112 H HN 0.098 nan 8.280 nan 0.000 0.539 113 S N -0.954 114.934 115.700 0.313 0.000 2.817 113 S HA 0.130 4.600 4.470 0.000 0.000 0.262 113 S C -0.447 174.363 174.600 0.350 0.000 1.051 113 S CA -0.363 57.979 58.200 0.238 0.000 1.185 113 S CB 0.706 64.023 63.200 0.196 0.000 1.152 113 S HN 0.255 nan 8.310 nan 0.000 0.653 114 F N 1.172 121.183 119.950 0.101 0.000 3.057 114 F HA -0.181 4.346 4.527 -0.000 0.000 0.287 114 F C 0.072 175.932 175.800 0.100 0.000 0.834 114 F CA -0.100 57.961 58.000 0.102 0.000 1.147 114 F CB -2.224 36.843 39.000 0.111 0.000 1.245 114 F HN 0.054 nan 8.300 nan 0.000 0.509 115 V N -0.466 119.595 119.914 0.244 0.000 2.713 115 V HA 0.431 4.551 4.120 0.000 0.000 0.307 115 V C 0.920 177.083 176.094 0.115 0.000 1.052 115 V CA -0.874 61.526 62.300 0.168 0.000 0.967 115 V CB 1.886 33.821 31.823 0.188 0.000 1.019 115 V HN 0.185 nan 8.190 nan 0.000 0.459 116 T N 4.735 119.336 114.554 0.077 0.000 2.946 116 T HA 0.318 4.668 4.350 0.000 0.000 0.311 116 T C -0.155 174.621 174.700 0.127 0.000 1.063 116 T CA 0.558 62.685 62.100 0.046 0.000 1.139 116 T CB -0.048 68.786 68.868 -0.056 0.000 0.994 116 T HN 0.387 nan 8.240 nan 0.000 0.547 117 I N 2.683 123.265 120.570 0.021 0.000 2.418 117 I HA 0.257 4.427 4.170 0.000 0.000 0.287 117 I C -0.353 175.768 176.117 0.006 0.000 1.008 117 I CA -0.788 60.465 61.300 -0.077 0.000 1.104 117 I CB 1.767 39.594 38.000 -0.288 0.000 1.264 117 I HN 0.516 nan 8.210 nan 0.000 0.438 118 D N 5.479 125.929 120.400 0.084 0.000 2.349 118 D HA 0.611 5.252 4.640 0.000 0.000 0.232 118 D C -0.271 176.048 176.300 0.032 0.000 1.071 118 D CA 0.013 54.065 54.000 0.088 0.000 0.832 118 D CB 1.744 42.665 40.800 0.201 0.000 1.086 118 D HN 0.702 nan 8.370 nan 0.000 0.504 119 G N 2.005 110.812 108.800 0.012 0.000 2.733 119 G HA2 0.625 4.585 3.960 0.000 0.000 0.288 119 G HA3 0.625 4.585 3.960 0.000 0.000 0.288 119 G C -1.213 173.691 174.900 0.008 0.000 1.373 119 G CA -0.663 44.442 45.100 0.008 0.000 0.895 119 G HN 0.279 nan 8.290 nan 0.000 0.479 120 K N -0.807 119.598 120.400 0.009 0.000 2.468 120 K HA 0.760 5.080 4.320 0.000 0.000 0.252 120 K C -0.651 175.959 176.600 0.018 0.000 0.932 120 K CA -0.272 56.020 56.287 0.007 0.000 0.794 120 K CB 2.195 34.692 32.500 -0.005 0.000 1.241 120 K HN 0.858 nan 8.250 nan 0.000 0.428 121 A N 1.579 124.415 122.820 0.027 0.000 2.374 121 A HA 0.777 5.097 4.320 0.000 0.000 0.317 121 A C -0.990 176.628 177.584 0.058 0.000 1.094 121 A CA -0.579 51.485 52.037 0.045 0.000 0.765 121 A CB 1.295 20.326 19.000 0.052 0.000 1.268 121 A HN 0.552 nan 8.150 nan 0.000 0.438 122 T N 1.376 115.983 114.554 0.088 0.000 2.812 122 T HA 0.566 4.916 4.350 0.000 0.000 0.282 122 T C -0.902 173.932 174.700 0.224 0.000 0.990 122 T CA -0.316 61.863 62.100 0.130 0.000 0.960 122 T CB 1.224 70.123 68.868 0.051 0.000 0.948 122 T HN 0.501 nan 8.240 nan 0.000 0.438 123 V N 2.474 122.502 119.914 0.190 0.000 2.531 123 V HA 0.872 4.992 4.120 0.000 0.000 0.301 123 V C -0.348 175.826 176.094 0.133 0.000 1.034 123 V CA -0.712 61.658 62.300 0.117 0.000 0.865 123 V CB 1.615 33.483 31.823 0.074 0.000 0.995 123 V HN 1.102 nan 8.190 nan 0.000 0.424 124 A N 4.896 127.678 122.820 -0.064 0.000 2.435 124 A HA 1.034 5.354 4.320 0.000 0.000 0.304 124 A C -1.443 176.087 177.584 -0.091 0.000 1.064 124 A CA -0.563 51.439 52.037 -0.059 0.000 0.727 124 A CB 1.926 20.869 19.000 -0.094 0.000 1.284 124 A HN 1.481 nan 8.150 nan 0.000 0.415 125 Y N -0.957 119.354 120.300 0.017 0.000 2.624 125 Y HA 0.746 5.296 4.550 -0.000 0.000 0.334 125 Y C -1.697 174.346 175.900 0.238 0.000 1.155 125 Y CA -1.592 56.606 58.100 0.164 0.000 1.046 125 Y CB 0.850 39.347 38.460 0.062 0.000 1.316 125 Y HN 0.500 nan 8.280 nan 0.000 0.457 126 I N 3.858 124.550 120.570 0.204 0.000 2.354 126 I HA 0.404 4.574 4.170 0.000 0.000 0.286 126 I C -2.513 173.652 176.117 0.079 0.000 1.007 126 I CA -2.130 59.176 61.300 0.010 0.000 1.167 126 I CB 1.618 39.616 38.000 -0.004 0.000 1.320 126 I HN 0.381 nan 8.210 nan 0.000 0.458 127 P HA 0.048 nan 4.420 nan 0.000 0.265 127 P C -0.038 177.322 177.300 0.101 0.000 1.193 127 P CA 0.130 63.316 63.100 0.143 0.000 0.765 127 P CB 1.220 32.956 31.700 0.060 0.000 0.823 128 K N 2.075 122.548 120.400 0.121 0.000 2.629 128 K HA 0.077 4.397 4.320 0.000 0.000 0.239 128 K C 0.561 177.197 176.600 0.060 0.000 1.102 128 K CA 0.177 56.508 56.287 0.073 0.000 1.019 128 K CB 0.127 32.669 32.500 0.070 0.000 1.481 128 K HN 0.238 nan 8.250 nan 0.000 0.455 129 D N 0.382 120.819 120.400 0.060 0.000 2.379 129 D HA 0.064 4.704 4.640 0.000 0.000 0.208 129 D C -0.305 176.028 176.300 0.055 0.000 1.065 129 D CA 0.273 54.301 54.000 0.047 0.000 0.848 129 D CB 1.057 41.879 40.800 0.036 0.000 0.949 129 D HN 0.228 nan 8.370 nan 0.000 0.509 130 S N -0.640 115.107 115.700 0.079 0.000 2.541 130 S HA 0.551 5.021 4.470 0.000 0.000 0.271 130 S C -0.856 173.830 174.600 0.144 0.000 1.133 130 S CA -0.834 57.417 58.200 0.085 0.000 0.876 130 S CB 2.480 65.715 63.200 0.059 0.000 1.105 130 S HN -0.189 nan 8.310 nan 0.000 0.470 131 V N 3.144 123.140 119.914 0.136 0.000 2.357 131 V HA 0.458 4.578 4.120 0.000 0.000 0.284 131 V C 0.126 176.307 176.094 0.144 0.000 1.018 131 V CA -0.708 61.714 62.300 0.203 0.000 0.841 131 V CB 1.129 33.037 31.823 0.142 0.000 0.991 131 V HN 0.955 nan 8.190 nan 0.000 0.437 132 I N 3.443 124.095 120.570 0.137 0.000 2.720 132 I HA 0.535 4.705 4.170 0.000 0.000 0.287 132 I C 1.158 177.315 176.117 0.067 0.000 1.090 132 I CA 0.064 61.383 61.300 0.030 0.000 1.384 132 I CB 1.087 39.019 38.000 -0.113 0.000 1.420 132 I HN 0.734 nan 8.210 nan 0.000 0.575 133 G N 6.146 114.964 108.800 0.030 0.000 2.365 133 G HA2 0.173 4.133 3.960 0.000 0.000 0.249 133 G HA3 0.173 4.133 3.960 0.000 0.000 0.249 133 G C 0.748 175.668 174.900 0.033 0.000 1.288 133 G CA -0.416 44.702 45.100 0.031 0.000 0.887 133 G HN 0.799 nan 8.290 nan 0.000 0.524 134 L N 2.346 123.599 121.223 0.050 0.000 1.990 134 L HA -0.216 4.124 4.340 0.000 0.000 0.213 134 L C 3.212 180.098 176.870 0.027 0.000 1.072 134 L CA 2.040 56.913 54.840 0.055 0.000 0.755 134 L CB -0.454 41.639 42.059 0.057 0.000 0.889 134 L HN 0.714 nan 8.230 nan 0.000 0.432 135 S N -1.014 114.692 115.700 0.009 0.000 2.447 135 S HA -0.117 4.353 4.470 0.000 0.000 0.233 135 S C 1.868 176.449 174.600 -0.031 0.000 1.006 135 S CA 0.571 58.766 58.200 -0.008 0.000 0.957 135 S CB -0.201 62.991 63.200 -0.013 0.000 0.773 135 S HN 0.261 nan 8.310 nan 0.000 0.507 136 K N 1.425 121.802 120.400 -0.038 0.000 2.288 136 K HA 0.244 4.564 4.320 0.000 0.000 0.201 136 K C 1.812 178.363 176.600 -0.082 0.000 1.048 136 K CA 0.634 56.874 56.287 -0.078 0.000 0.956 136 K CB -0.632 31.823 32.500 -0.075 0.000 0.746 136 K HN 0.532 nan 8.250 nan 0.000 0.461 137 I N 1.218 121.764 120.570 -0.041 0.000 2.286 137 I HA -0.224 3.946 4.170 0.000 0.000 0.245 137 I C 1.819 177.928 176.117 -0.012 0.000 1.104 137 I CA 0.837 62.122 61.300 -0.025 0.000 1.397 137 I CB -0.290 37.717 38.000 0.012 0.000 1.072 137 I HN 0.187 nan 8.210 nan 0.000 0.417 138 N N 1.030 119.724 118.700 -0.009 0.000 2.120 138 N HA -0.153 4.587 4.740 0.000 0.000 0.188 138 N C 1.951 177.444 175.510 -0.028 0.000 1.024 138 N CA 1.130 54.176 53.050 -0.007 0.000 0.852 138 N CB -0.202 38.281 38.487 -0.006 0.000 1.003 138 N HN 0.388 nan 8.380 nan 0.000 0.424 139 R N 0.784 121.246 120.500 -0.064 0.000 2.092 139 R HA 0.051 4.391 4.340 0.000 0.000 0.231 139 R C 2.265 178.477 176.300 -0.148 0.000 1.119 139 R CA 0.619 56.654 56.100 -0.108 0.000 0.970 139 R CB -0.226 29.985 30.300 -0.147 0.000 0.864 139 R HN 0.253 nan 8.270 nan 0.000 0.440 140 I N 0.182 120.660 120.570 -0.152 0.000 2.252 140 I HA -0.229 3.941 4.170 0.000 0.000 0.245 140 I C 2.229 178.407 176.117 0.101 0.000 1.102 140 I CA 0.949 62.173 61.300 -0.128 0.000 1.385 140 I CB -0.115 37.867 38.000 -0.031 0.000 1.064 140 I HN -0.073 nan 8.210 nan 0.000 0.414 141 V N 0.161 120.131 119.914 0.093 0.000 2.358 141 V HA -0.247 3.873 4.120 0.000 0.000 0.246 141 V C 2.406 178.554 176.094 0.090 0.000 1.047 141 V CA 1.569 63.946 62.300 0.129 0.000 1.035 141 V CB -0.594 31.273 31.823 0.073 0.000 0.658 141 V HN 0.447 nan 8.190 nan 0.000 0.452 142 Q N -1.281 118.534 119.800 0.025 0.000 2.245 142 Q HA -0.091 4.249 4.340 0.000 0.000 0.201 142 Q C 2.050 178.019 176.000 -0.052 0.000 0.955 142 Q CA 1.244 57.040 55.803 -0.013 0.000 0.870 142 Q CB -0.267 28.454 28.738 -0.029 0.000 0.945 142 Q HN 0.690 nan 8.270 nan 0.000 0.461 143 F N 0.474 120.284 119.950 -0.233 0.000 2.075 143 F HA -0.201 4.326 4.527 0.000 0.000 0.297 143 F C 1.622 177.212 175.800 -0.351 0.000 1.113 143 F CA 1.300 59.067 58.000 -0.389 0.000 1.218 143 F CB -0.354 38.236 39.000 -0.685 0.000 0.984 143 F HN -0.074 nan 8.300 nan 0.000 0.472 144 F N 0.439 120.318 119.950 -0.117 0.000 2.502 144 F HA 0.078 4.605 4.527 -0.000 0.000 0.298 144 F C 2.407 178.112 175.800 -0.158 0.000 1.111 144 F CA 0.752 58.651 58.000 -0.169 0.000 1.445 144 F CB -1.352 37.671 39.000 0.038 0.000 1.081 144 F HN 0.107 nan 8.300 nan 0.000 0.558 145 A N -0.842 121.992 122.820 0.024 0.000 1.898 145 A HA -0.069 4.251 4.320 0.000 0.000 0.214 145 A C 1.502 179.048 177.584 -0.063 0.000 1.183 145 A CA 0.628 52.662 52.037 -0.006 0.000 0.622 145 A CB -0.410 18.590 19.000 -0.001 0.000 0.824 145 A HN 0.116 nan 8.150 nan 0.000 0.444 146 Q N 1.198 120.922 119.800 -0.126 0.000 3.223 146 Q HA 0.271 4.611 4.340 0.000 0.000 0.299 146 Q C -0.481 175.456 176.000 -0.104 0.000 1.385 146 Q CA 0.559 56.294 55.803 -0.114 0.000 0.942 146 Q CB -0.549 28.103 28.738 -0.142 0.000 1.748 146 Q HN 0.541 nan 8.270 nan 0.000 0.523 147 R N 0.168 120.632 120.500 -0.060 0.000 2.734 147 R HA 0.433 4.773 4.340 0.000 0.000 0.271 147 R C -2.856 173.336 176.300 -0.180 0.000 1.021 147 R CA -2.088 53.928 56.100 -0.140 0.000 0.893 147 R CB 1.622 31.819 30.300 -0.172 0.000 1.244 147 R HN -0.017 nan 8.270 nan 0.000 0.464 148 P HA 0.113 nan 4.420 nan 0.000 0.280 148 P C -0.927 176.278 177.300 -0.158 0.000 1.300 148 P CA -0.049 62.811 63.100 -0.401 0.000 0.785 148 P CB 0.842 32.169 31.700 -0.623 0.000 0.874 149 Q N 1.602 121.372 119.800 -0.050 0.000 2.378 149 Q HA 0.597 4.937 4.340 0.000 0.000 0.276 149 Q C -0.830 175.237 176.000 0.112 0.000 1.083 149 Q CA -0.912 54.902 55.803 0.019 0.000 0.856 149 Q CB 2.483 31.232 28.738 0.018 0.000 1.383 149 Q HN 0.084 nan 8.270 nan 0.000 0.458 150 V N 1.938 121.922 119.914 0.116 0.000 2.443 150 V HA 0.139 4.259 4.120 0.000 0.000 0.293 150 V C 1.175 177.342 176.094 0.121 0.000 1.021 150 V CA -0.389 62.014 62.300 0.172 0.000 0.848 150 V CB 1.522 33.441 31.823 0.161 0.000 0.998 150 V HN 0.769 nan 8.190 nan 0.000 0.424 151 Q N 2.162 122.056 119.800 0.158 0.000 2.096 151 Q HA -0.284 4.056 4.340 0.000 0.000 0.208 151 Q C 1.614 177.657 176.000 0.072 0.000 0.993 151 Q CA 2.574 58.453 55.803 0.128 0.000 0.862 151 Q CB 0.287 29.146 28.738 0.202 0.000 0.915 151 Q HN 0.878 nan 8.270 nan 0.000 0.416 152 E N -0.331 119.903 120.200 0.057 0.000 2.110 152 E HA -0.163 4.187 4.350 0.000 0.000 0.193 152 E C 1.858 178.468 176.600 0.015 0.000 0.988 152 E CA 0.924 57.342 56.400 0.030 0.000 0.804 152 E CB -0.136 29.578 29.700 0.023 0.000 0.745 152 E HN 0.186 nan 8.360 nan 0.000 0.458 153 R N 0.363 120.874 120.500 0.019 0.000 2.090 153 R HA -0.063 4.277 4.340 0.000 0.000 0.228 153 R C 2.191 178.470 176.300 -0.035 0.000 1.110 153 R CA 0.720 56.818 56.100 -0.005 0.000 0.973 153 R CB -0.238 30.068 30.300 0.010 0.000 0.869 153 R HN 0.220 nan 8.270 nan 0.000 0.440 154 L N 1.058 122.276 121.223 -0.008 0.000 2.042 154 L HA -0.129 4.210 4.340 0.000 0.000 0.210 154 L C 1.814 178.660 176.870 -0.039 0.000 1.076 154 L CA 2.096 56.926 54.840 -0.015 0.000 0.749 154 L CB -0.816 41.264 42.059 0.034 0.000 0.893 154 L HN 0.111 nan 8.230 nan 0.000 0.432 155 T N -0.912 113.634 114.554 -0.014 0.000 2.777 155 T HA -0.160 4.190 4.350 0.000 0.000 0.266 155 T C 1.856 176.526 174.700 -0.050 0.000 1.040 155 T CA 1.325 63.417 62.100 -0.013 0.000 1.141 155 T CB -0.190 68.685 68.868 0.011 0.000 0.868 155 T HN 0.389 nan 8.240 nan 0.000 0.444 156 Q N 0.956 120.718 119.800 -0.062 0.000 2.079 156 Q HA -0.045 4.295 4.340 0.000 0.000 0.200 156 Q C 2.480 178.395 176.000 -0.142 0.000 0.974 156 Q CA 1.280 57.036 55.803 -0.078 0.000 0.840 156 Q CB -0.238 28.466 28.738 -0.056 0.000 0.898 156 Q HN 0.644 nan 8.270 nan 0.000 0.430 157 Q N -0.044 119.613 119.800 -0.238 0.000 2.124 157 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 157 Q C 2.104 177.763 176.000 -0.569 0.000 0.977 157 Q CA 1.013 56.519 55.803 -0.496 0.000 0.850 157 Q CB -0.039 28.221 28.738 -0.798 0.000 0.901 157 Q HN 0.377 nan 8.270 nan 0.000 0.429 158 I N -0.066 120.306 120.570 -0.330 0.000 2.286 158 I HA -0.237 3.933 4.170 0.000 0.000 0.245 158 I C 2.178 178.265 176.117 -0.049 0.000 1.104 158 I CA 0.423 61.668 61.300 -0.091 0.000 1.397 158 I CB -0.159 37.854 38.000 0.022 0.000 1.072 158 I HN 0.204 nan 8.210 nan 0.000 0.417 159 L N 1.193 122.371 121.223 -0.074 0.000 1.976 159 L HA -0.184 4.156 4.340 0.000 0.000 0.209 159 L C 2.351 179.196 176.870 -0.042 0.000 1.071 159 L CA 1.988 56.791 54.840 -0.061 0.000 0.746 159 L CB -0.418 41.602 42.059 -0.064 0.000 0.890 159 L HN 0.091 nan 8.230 nan 0.000 0.432 160 I N -0.365 120.175 120.570 -0.050 0.000 2.454 160 I HA -0.281 3.889 4.170 0.000 0.000 0.254 160 I C 2.502 178.629 176.117 0.017 0.000 1.156 160 I CA 0.994 62.280 61.300 -0.024 0.000 1.433 160 I CB -0.535 37.444 38.000 -0.035 0.000 1.082 160 I HN 0.427 nan 8.210 nan 0.000 0.432 161 A N 0.810 123.654 122.820 0.040 0.000 1.898 161 A HA -0.116 4.204 4.320 0.000 0.000 0.216 161 A C 2.245 179.904 177.584 0.125 0.000 1.181 161 A CA 1.244 53.385 52.037 0.175 0.000 0.620 161 A CB -0.656 18.568 19.000 0.374 0.000 0.819 161 A HN 0.352 nan 8.150 nan 0.000 0.442 162 L N -0.845 120.410 121.223 0.053 0.000 2.072 162 L HA -0.201 4.139 4.340 0.000 0.000 0.205 162 L C 2.855 179.702 176.870 -0.038 0.000 1.079 162 L CA 1.288 56.112 54.840 -0.025 0.000 0.752 162 L CB -0.519 41.492 42.059 -0.080 0.000 0.906 162 L HN 0.448 nan 8.230 nan 0.000 0.436 163 Q N -0.708 119.084 119.800 -0.012 0.000 2.135 163 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 163 Q C 2.158 178.165 176.000 0.011 0.000 0.981 163 Q CA 2.010 57.814 55.803 0.002 0.000 0.856 163 Q CB -0.199 28.544 28.738 0.007 0.000 0.902 163 Q HN 0.493 nan 8.270 nan 0.000 0.425 164 T N 1.074 115.641 114.554 0.021 0.000 2.812 164 T HA -0.033 4.317 4.350 0.000 0.000 0.264 164 T C 1.854 176.569 174.700 0.026 0.000 1.042 164 T CA 0.713 62.829 62.100 0.026 0.000 1.140 164 T CB -0.064 68.828 68.868 0.039 0.000 0.870 164 T HN 0.150 nan 8.240 nan 0.000 0.445 165 L N 0.219 121.461 121.223 0.031 0.000 2.156 165 L HA 0.101 4.441 4.340 0.000 0.000 0.208 165 L C 2.135 179.003 176.870 -0.002 0.000 1.095 165 L CA 0.919 55.773 54.840 0.024 0.000 0.770 165 L CB -0.341 41.739 42.059 0.035 0.000 0.914 165 L HN 0.220 nan 8.230 nan 0.000 0.439 166 L N -0.852 120.356 121.223 -0.024 0.000 2.477 166 L HA 0.191 4.531 4.340 0.000 0.000 0.220 166 L C 1.405 178.290 176.870 0.025 0.000 1.106 166 L CA 0.501 55.330 54.840 -0.018 0.000 0.851 166 L CB -0.292 41.721 42.059 -0.076 0.000 0.994 166 L HN 0.395 nan 8.230 nan 0.000 0.462 167 G N 1.058 109.871 108.800 0.022 0.000 2.221 167 G HA2 -0.248 3.712 3.960 0.000 0.000 0.265 167 G HA3 -0.248 3.712 3.960 0.000 0.000 0.265 167 G C 0.058 174.981 174.900 0.038 0.000 1.041 167 G CA 0.495 45.612 45.100 0.027 0.000 0.807 167 G HN 0.326 nan 8.290 nan 0.000 0.502 168 T N -1.107 113.475 114.554 0.047 0.000 2.916 168 T HA 0.521 4.871 4.350 0.000 0.000 0.305 168 T C 0.671 175.409 174.700 0.063 0.000 1.119 168 T CA -0.741 61.398 62.100 0.065 0.000 1.008 168 T CB 1.709 70.642 68.868 0.109 0.000 1.129 168 T HN -0.020 nan 8.240 nan 0.000 0.480 169 N N 1.201 119.938 118.700 0.062 0.000 2.424 169 N HA -0.008 4.732 4.740 0.000 0.000 0.178 169 N C -0.030 175.547 175.510 0.110 0.000 1.060 169 N CA 0.256 53.343 53.050 0.062 0.000 0.901 169 N CB 0.076 38.589 38.487 0.044 0.000 0.979 169 N HN 0.470 nan 8.380 nan 0.000 0.451 170 N N 1.565 120.352 118.700 0.144 0.000 2.744 170 N HA 0.072 4.812 4.740 0.000 0.000 0.290 170 N C -0.681 175.080 175.510 0.418 0.000 1.206 170 N CA 0.259 53.468 53.050 0.265 0.000 1.119 170 N CB 0.490 39.053 38.487 0.126 0.000 1.449 170 N HN -0.103 nan 8.380 nan 0.000 0.514 171 V N -0.124 119.958 119.914 0.280 0.000 2.971 171 V HA 0.815 4.935 4.120 0.000 0.000 0.309 171 V C -0.580 175.300 176.094 -0.358 0.000 1.130 171 V CA -1.133 61.166 62.300 -0.002 0.000 0.964 171 V CB 2.128 33.938 31.823 -0.021 0.000 1.029 171 V HN 0.454 nan 8.190 nan 0.000 0.427 172 A N 3.159 125.480 122.820 -0.831 0.000 2.398 172 A HA 0.925 5.245 4.320 0.000 0.000 0.301 172 A C -1.398 175.722 177.584 -0.774 0.000 1.041 172 A CA -0.542 50.824 52.037 -1.118 0.000 0.711 172 A CB 1.937 19.503 19.000 -2.390 0.000 1.240 172 A HN 0.738 nan 8.150 nan 0.000 0.420 173 V N 1.117 120.811 119.914 -0.367 0.000 2.656 173 V HA 0.835 4.955 4.120 0.000 0.000 0.307 173 V C -0.028 176.138 176.094 0.120 0.000 1.051 173 V CA -0.438 61.822 62.300 -0.065 0.000 0.893 173 V CB 2.045 33.840 31.823 -0.046 0.000 0.999 173 V HN 1.003 nan 8.190 nan 0.000 0.426 174 S N 4.488 120.323 115.700 0.225 0.000 2.575 174 S HA 0.759 5.229 4.470 0.000 0.000 0.278 174 S C -1.313 173.344 174.600 0.095 0.000 1.139 174 S CA -0.435 57.872 58.200 0.179 0.000 0.954 174 S CB 1.028 64.338 63.200 0.184 0.000 1.054 174 S HN 0.554 nan 8.310 nan 0.000 0.483 175 I N 3.665 124.273 120.570 0.063 0.000 2.418 175 I HA 0.377 4.548 4.170 0.000 0.000 0.287 175 I C -0.713 175.426 176.117 0.036 0.000 1.008 175 I CA -0.588 60.741 61.300 0.047 0.000 1.104 175 I CB 1.765 39.795 38.000 0.051 0.000 1.264 175 I HN 0.560 nan 8.210 nan 0.000 0.438 176 D N 6.386 126.799 120.400 0.022 0.000 2.329 176 D HA 0.658 5.298 4.640 0.000 0.000 0.232 176 D C -1.001 175.315 176.300 0.027 0.000 1.088 176 D CA 0.036 54.045 54.000 0.015 0.000 0.835 176 D CB 1.893 42.690 40.800 -0.005 0.000 1.078 176 D HN 0.639 nan 8.370 nan 0.000 0.495 177 A N 2.957 125.806 122.820 0.048 0.000 2.556 177 A HA 0.614 4.934 4.320 0.000 0.000 0.294 177 A C -1.314 176.322 177.584 0.086 0.000 1.091 177 A CA -0.613 51.459 52.037 0.058 0.000 0.704 177 A CB 1.830 20.864 19.000 0.057 0.000 1.300 177 A HN 0.307 nan 8.150 nan 0.000 0.406 178 V N 2.727 122.662 119.914 0.035 0.000 2.409 178 V HA 0.348 4.468 4.120 0.000 0.000 0.291 178 V C -0.607 175.456 176.094 -0.052 0.000 1.020 178 V CA -0.430 61.852 62.300 -0.029 0.000 0.848 178 V CB 1.251 32.981 31.823 -0.156 0.000 0.990 178 V HN 0.883 nan 8.190 nan 0.000 0.430 179 H N 5.001 123.983 119.070 -0.146 0.000 2.552 179 H HA 0.216 4.772 4.556 -0.000 0.000 0.311 179 H C -0.310 174.929 175.328 -0.149 0.000 1.071 179 H CA -0.184 55.825 56.048 -0.065 0.000 1.307 179 H CB 1.434 31.177 29.762 -0.032 0.000 1.416 179 H HN 0.656 nan 8.280 nan 0.000 0.464 180 Y N 1.052 121.408 120.300 0.092 0.000 2.632 180 Y HA -0.128 4.422 4.550 -0.000 0.000 0.301 180 Y C 2.405 178.352 175.900 0.077 0.000 1.172 180 Y CA 0.329 58.470 58.100 0.069 0.000 1.328 180 Y CB -0.064 38.421 38.460 0.042 0.000 1.016 180 Y HN 0.658 nan 8.280 nan 0.000 0.529 181 C N -3.946 115.466 119.300 0.187 0.000 2.594 181 C HA 0.196 4.656 4.460 0.000 0.000 0.265 181 C C 1.913 176.948 174.990 0.076 0.000 1.351 181 C CA -0.152 58.950 59.018 0.140 0.000 1.744 181 C CB -1.183 26.648 27.740 0.153 0.000 1.890 181 C HN 0.241 nan 8.230 nan 0.000 0.551 182 V N 0.881 120.823 119.914 0.047 0.000 2.788 182 V HA 0.035 4.155 4.120 0.000 0.000 0.241 182 V C 2.748 178.827 176.094 -0.026 0.000 1.083 182 V CA 1.638 63.932 62.300 -0.009 0.000 1.103 182 V CB -0.485 31.310 31.823 -0.046 0.000 0.800 182 V HN 0.521 nan 8.190 nan 0.000 0.476 183 K N 0.997 121.357 120.400 -0.066 0.000 2.044 183 K HA 0.051 4.371 4.320 0.000 0.000 0.204 183 K C 1.844 178.452 176.600 0.013 0.000 1.045 183 K CA 1.355 57.587 56.287 -0.091 0.000 0.951 183 K CB -0.162 32.154 32.500 -0.306 0.000 0.738 183 K HN 0.371 nan 8.250 nan 0.000 0.443 184 A N 0.979 123.862 122.820 0.105 0.000 2.275 184 A HA 0.128 4.448 4.320 0.000 0.000 0.212 184 A C 0.549 178.195 177.584 0.103 0.000 1.201 184 A CA -0.151 51.978 52.037 0.154 0.000 0.843 184 A CB 0.034 19.198 19.000 0.274 0.000 0.873 184 A HN 0.250 nan 8.150 nan 0.000 0.492 185 R N -2.754 117.793 120.500 0.079 0.000 2.692 185 R HA 0.464 4.804 4.340 0.000 0.000 0.269 185 R C 0.644 176.968 176.300 0.041 0.000 1.030 185 R CA 0.299 56.436 56.100 0.062 0.000 0.882 185 R CB 0.546 30.892 30.300 0.077 0.000 1.250 185 R HN 0.865 nan 8.270 nan 0.000 0.465 186 G N 2.705 111.524 108.800 0.032 0.000 2.687 186 G HA2 -0.385 3.575 3.960 0.000 0.000 0.303 186 G HA3 -0.385 3.575 3.960 0.000 0.000 0.303 186 G C 0.597 175.504 174.900 0.011 0.000 1.209 186 G CA 0.535 45.648 45.100 0.020 0.000 0.968 186 G HN 0.583 nan 8.290 nan 0.000 0.549 187 I N 2.864 123.435 120.570 0.002 0.000 2.614 187 I HA 0.143 4.313 4.170 0.000 0.000 0.258 187 I C 1.618 177.733 176.117 -0.003 0.000 1.189 187 I CA 1.677 62.974 61.300 -0.005 0.000 1.462 187 I CB -0.548 37.441 38.000 -0.017 0.000 1.092 187 I HN 0.544 nan 8.210 nan 0.000 0.442 188 R N 1.197 121.698 120.500 0.002 0.000 3.264 188 R HA -0.208 4.132 4.340 0.000 0.000 0.251 188 R C -0.265 176.032 176.300 -0.006 0.000 0.971 188 R CA 0.712 56.815 56.100 0.006 0.000 0.658 188 R CB -2.493 27.816 30.300 0.015 0.000 1.095 188 R HN 0.432 nan 8.270 nan 0.000 0.443 189 D N 0.246 120.633 120.400 -0.021 0.000 2.374 189 D HA 0.280 4.920 4.640 0.000 0.000 0.240 189 D C 1.099 177.375 176.300 -0.041 0.000 1.229 189 D CA 0.553 54.535 54.000 -0.030 0.000 0.895 189 D CB 0.901 41.678 40.800 -0.039 0.000 1.046 189 D HN 0.397 nan 8.370 nan 0.000 0.498 190 A N 2.815 125.619 122.820 -0.026 0.000 2.014 190 A HA -0.119 4.201 4.320 0.000 0.000 0.218 190 A C 1.915 179.479 177.584 -0.034 0.000 1.163 190 A CA 1.709 53.730 52.037 -0.026 0.000 0.652 190 A CB -0.141 18.857 19.000 -0.003 0.000 0.808 190 A HN 0.598 nan 8.150 nan 0.000 0.449 191 T N -2.584 111.952 114.554 -0.030 0.000 3.015 191 T HA 0.158 4.508 4.350 0.000 0.000 0.250 191 T C 1.094 175.773 174.700 -0.033 0.000 1.057 191 T CA 0.599 62.684 62.100 -0.026 0.000 1.066 191 T CB -0.642 68.216 68.868 -0.016 0.000 0.959 191 T HN 0.549 nan 8.240 nan 0.000 0.488 192 S N 1.337 117.012 115.700 -0.043 0.000 2.576 192 S HA 0.680 5.150 4.470 0.000 0.000 0.276 192 S C -0.112 174.458 174.600 -0.049 0.000 1.339 192 S CA -0.426 57.748 58.200 -0.044 0.000 1.039 192 S CB 0.881 64.052 63.200 -0.048 0.000 0.902 192 S HN 0.883 nan 8.310 nan 0.000 0.516 193 A N 2.078 124.877 122.820 -0.035 0.000 2.498 193 A HA 0.739 5.059 4.320 0.000 0.000 0.298 193 A C -0.337 177.236 177.584 -0.017 0.000 1.075 193 A CA -0.866 51.159 52.037 -0.020 0.000 0.714 193 A CB 1.660 20.653 19.000 -0.011 0.000 1.299 193 A HN 0.815 nan 8.150 nan 0.000 0.407 194 T N 1.788 116.344 114.554 0.004 0.000 2.807 194 T HA 0.621 4.971 4.350 0.000 0.000 0.279 194 T C -0.428 174.283 174.700 0.018 0.000 0.993 194 T CA -0.098 61.998 62.100 -0.006 0.000 0.970 194 T CB 1.326 70.167 68.868 -0.045 0.000 0.950 194 T HN 0.585 nan 8.240 nan 0.000 0.441 195 T N 3.170 117.726 114.554 0.003 0.000 2.779 195 T HA 0.602 4.952 4.350 0.000 0.000 0.280 195 T C -0.057 174.652 174.700 0.014 0.000 0.987 195 T CA -0.779 61.326 62.100 0.008 0.000 0.966 195 T CB 0.988 69.850 68.868 -0.011 0.000 0.933 195 T HN 0.705 nan 8.240 nan 0.000 0.442 196 T N -0.102 114.470 114.554 0.030 0.000 2.864 196 T HA 0.611 4.961 4.350 0.000 0.000 0.299 196 T C -0.014 174.716 174.700 0.050 0.000 1.011 196 T CA -0.936 61.184 62.100 0.034 0.000 0.975 196 T CB 0.921 69.811 68.868 0.038 0.000 0.962 196 T HN 0.570 nan 8.240 nan 0.000 0.448 197 T N 0.297 114.886 114.554 0.058 0.000 2.797 197 T HA 0.646 4.996 4.350 0.000 0.000 0.279 197 T C -0.365 174.375 174.700 0.068 0.000 0.991 197 T CA -0.684 61.474 62.100 0.097 0.000 0.979 197 T CB 1.398 70.357 68.868 0.152 0.000 0.943 197 T HN 0.435 nan 8.240 nan 0.000 0.444 198 S N 3.590 119.315 115.700 0.042 0.000 2.594 198 S HA 0.501 4.971 4.470 0.000 0.000 0.322 198 S C -0.360 174.210 174.600 -0.050 0.000 1.085 198 S CA -0.761 57.438 58.200 -0.001 0.000 1.116 198 S CB 0.021 63.209 63.200 -0.020 0.000 0.979 198 S HN 0.650 nan 8.310 nan 0.000 0.465 199 L N 3.100 124.316 121.223 -0.010 0.000 2.295 199 L HA 0.809 5.149 4.340 0.000 0.000 0.285 199 L C 0.691 177.579 176.870 0.029 0.000 1.035 199 L CA -0.553 54.280 54.840 -0.012 0.000 0.806 199 L CB 1.492 43.602 42.059 0.085 0.000 1.214 199 L HN 0.658 nan 8.230 nan 0.000 0.426 200 G N 0.548 109.379 108.800 0.053 0.000 2.574 200 G HA2 0.622 4.582 3.960 0.000 0.000 0.299 200 G HA3 0.622 4.582 3.960 0.000 0.000 0.299 200 G C -0.018 174.972 174.900 0.150 0.000 1.298 200 G CA -0.046 45.100 45.100 0.077 0.000 0.952 200 G HN 0.912 nan 8.290 nan 0.000 0.477 201 G N -0.268 108.586 108.800 0.091 0.000 2.583 201 G HA2 -0.280 3.680 3.960 0.000 0.000 0.292 201 G HA3 -0.280 3.680 3.960 0.000 0.000 0.292 201 G C 1.306 176.221 174.900 0.024 0.000 1.203 201 G CA 0.498 45.636 45.100 0.063 0.000 0.987 201 G HN 1.186 nan 8.290 nan 0.000 0.554 202 L N 0.011 121.197 121.223 -0.063 0.000 2.275 202 L HA 0.105 4.445 4.340 0.000 0.000 0.215 202 L C 2.699 179.447 176.870 -0.203 0.000 1.119 202 L CA 1.079 55.812 54.840 -0.178 0.000 0.790 202 L CB -0.374 41.508 42.059 -0.295 0.000 0.919 202 L HN 0.387 nan 8.230 nan 0.000 0.443 203 F N -0.203 119.733 119.950 -0.022 0.000 2.748 203 F HA -0.068 4.459 4.527 0.000 0.000 0.299 203 F C 2.311 178.115 175.800 0.006 0.000 1.154 203 F CA 0.903 58.892 58.000 -0.018 0.000 1.446 203 F CB -0.166 38.773 39.000 -0.102 0.000 1.112 203 F HN -0.001 nan 8.300 nan 0.000 0.584 204 K N -0.206 120.281 120.400 0.145 0.000 2.401 204 K HA -0.011 4.309 4.320 0.000 0.000 0.230 204 K C 2.386 179.014 176.600 0.047 0.000 1.183 204 K CA 0.922 57.267 56.287 0.097 0.000 0.798 204 K CB -0.326 32.221 32.500 0.079 0.000 1.455 204 K HN 0.073 nan 8.250 nan 0.000 0.430 205 S N 0.857 116.571 115.700 0.022 0.000 2.365 205 S HA -0.141 4.329 4.470 0.000 0.000 0.221 205 S C 1.298 175.886 174.600 -0.021 0.000 1.037 205 S CA 1.277 59.477 58.200 0.000 0.000 1.060 205 S CB -0.826 62.371 63.200 -0.006 0.000 0.974 205 S HN 0.323 nan 8.310 nan 0.000 0.427 206 S N 0.890 116.564 115.700 -0.044 0.000 2.533 206 S HA 0.159 4.629 4.470 0.000 0.000 0.282 206 S C 0.871 175.421 174.600 -0.084 0.000 1.304 206 S CA -0.303 57.855 58.200 -0.071 0.000 1.063 206 S CB 1.085 64.225 63.200 -0.099 0.000 0.881 206 S HN 0.509 nan 8.310 nan 0.000 0.493 207 Q N 4.153 123.889 119.800 -0.108 0.000 2.167 207 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 207 Q C 1.782 177.614 176.000 -0.279 0.000 0.970 207 Q CA 2.191 57.881 55.803 -0.187 0.000 0.855 207 Q CB -0.391 28.253 28.738 -0.157 0.000 0.911 207 Q HN 0.902 nan 8.270 nan 0.000 0.438 208 N N -1.179 117.417 118.700 -0.173 0.000 2.051 208 N HA -0.115 4.625 4.740 0.000 0.000 0.192 208 N C 1.236 176.695 175.510 -0.085 0.000 1.049 208 N CA 2.377 55.349 53.050 -0.131 0.000 0.845 208 N CB -0.546 37.885 38.487 -0.093 0.000 1.031 208 N HN 0.249 nan 8.380 nan 0.000 0.425 209 T N -0.185 114.301 114.554 -0.114 0.000 3.051 209 T HA -0.031 4.319 4.350 0.000 0.000 0.269 209 T C 1.756 176.488 174.700 0.054 0.000 1.127 209 T CA 0.534 62.551 62.100 -0.138 0.000 1.107 209 T CB -0.147 68.453 68.868 -0.446 0.000 0.898 209 T HN 0.275 nan 8.240 nan 0.000 0.517 210 R N 0.803 121.353 120.500 0.082 0.000 2.062 210 R HA -0.029 4.311 4.340 0.000 0.000 0.229 210 R C 1.919 178.462 176.300 0.405 0.000 1.128 210 R CA 1.303 57.553 56.100 0.251 0.000 0.960 210 R CB -0.173 30.209 30.300 0.138 0.000 0.855 210 R HN 0.578 nan 8.270 nan 0.000 0.432 211 H N -0.975 118.179 119.070 0.140 0.000 2.547 211 H HA 0.065 4.621 4.556 0.000 0.000 0.266 211 H C 1.164 176.566 175.328 0.124 0.000 0.988 211 H CA 0.192 56.308 56.048 0.113 0.000 1.147 211 H CB 0.523 30.324 29.762 0.066 0.000 1.365 211 H HN 0.399 nan 8.280 nan 0.000 0.589 212 E N 0.282 120.653 120.200 0.284 0.000 2.230 212 E HA -0.084 4.266 4.350 0.000 0.000 0.192 212 E C 1.185 177.972 176.600 0.312 0.000 0.987 212 E CA 0.351 56.896 56.400 0.241 0.000 0.841 212 E CB 0.233 30.047 29.700 0.190 0.000 0.783 212 E HN 0.331 nan 8.360 nan 0.000 0.481 213 F N 1.016 121.109 119.950 0.239 0.000 2.148 213 F HA 0.045 4.572 4.527 0.000 0.000 0.285 213 F C 1.798 177.642 175.800 0.073 0.000 1.092 213 F CA 0.748 58.851 58.000 0.171 0.000 1.218 213 F CB -0.354 38.748 39.000 0.170 0.000 1.059 213 F HN -0.159 nan 8.300 nan 0.000 0.490 214 L N 0.754 122.008 121.223 0.052 0.000 2.270 214 L HA -0.258 4.082 4.340 0.000 0.000 0.217 214 L C 2.676 179.441 176.870 -0.176 0.000 1.107 214 L CA 1.686 56.451 54.840 -0.124 0.000 0.772 214 L CB -0.675 41.421 42.059 0.061 0.000 0.902 214 L HN 0.252 nan 8.230 nan 0.000 0.439 215 R N 0.419 120.859 120.500 -0.099 0.000 2.066 215 R HA -0.021 4.319 4.340 0.000 0.000 0.224 215 R C 1.966 178.172 176.300 -0.156 0.000 1.122 215 R CA 1.059 57.105 56.100 -0.090 0.000 0.974 215 R CB -0.120 30.176 30.300 -0.006 0.000 0.871 215 R HN 0.263 nan 8.270 nan 0.000 0.435 216 A N 1.341 124.066 122.820 -0.159 0.000 2.276 216 A HA 0.211 4.531 4.320 0.000 0.000 0.212 216 A C 0.207 177.484 177.584 -0.512 0.000 1.230 216 A CA -0.093 51.825 52.037 -0.197 0.000 0.844 216 A CB 0.035 19.051 19.000 0.026 0.000 0.860 216 A HN 0.105 nan 8.150 nan 0.000 0.486 217 V N 0.665 120.245 119.914 -0.557 0.000 2.567 217 V HA 0.439 4.559 4.120 0.000 0.000 0.289 217 V C 0.678 176.489 176.094 -0.473 0.000 1.049 217 V CA -0.815 61.140 62.300 -0.575 0.000 0.969 217 V CB 1.009 32.450 31.823 -0.636 0.000 0.995 217 V HN 0.639 nan 8.190 nan 0.000 0.471 218 R N 3.332 123.617 120.500 -0.358 0.000 2.448 218 R HA -0.125 4.215 4.340 0.000 0.000 0.336 218 R C -1.325 174.853 176.300 -0.204 0.000 1.038 218 R CA 0.213 56.188 56.100 -0.208 0.000 0.804 218 R CB -1.133 29.086 30.300 -0.135 0.000 2.350 218 R HN 0.908 nan 8.270 nan 0.000 0.484 219 H N 2.298 121.359 119.070 -0.016 0.000 2.622 219 H HA 0.395 4.951 4.556 0.000 0.000 0.363 219 H C -0.339 175.018 175.328 0.048 0.000 1.151 219 H CA -0.432 55.627 56.048 0.017 0.000 1.184 219 H CB 1.507 31.270 29.762 0.002 0.000 1.643 219 H HN 0.341 nan 8.280 nan 0.000 0.531 220 H N 3.565 122.711 119.070 0.128 0.000 2.638 220 H HA 0.181 4.737 4.556 0.000 0.000 0.303 220 H C -0.300 175.046 175.328 0.030 0.000 1.034 220 H CA -0.376 55.707 56.048 0.058 0.000 1.225 220 H CB -0.002 29.784 29.762 0.040 0.000 1.394 220 H HN 0.766 nan 8.280 nan 0.000 0.477 221 N N 0.000 118.712 118.700 0.020 0.000 1.763 221 N HA 0.000 4.740 4.740 0.000 0.000 0.220 221 N CA 0.000 53.066 53.050 0.027 0.000 0.885 221 N CB 0.000 38.539 38.487 0.086 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667