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 2rca_1_B DATA FIRST_RESID 4 DATA SEQUENCE RPKLRVVTLV EHPFVFTRES DEDGQcPAGQ LcLDPGTNDS ARLDALFAAL DATA SEQUENCE VNGSVPRTLR RccYGYCIDL LERLAEDLAF DFELYIVGDG KYGALRDGRW DATA SEQUENCE TGLVGDLLAG RAHMAVTSFS INSARSQVVD FTSPFFSTSL GIMVRTRGTE DATA SEQUENCE LSGIHDPKLH HPSQGFRFGT VWESSAEAYI KASFPEMHAH MRRHSAPTTP DATA SEQUENCE HGVAMLTSDP PKLNAFIMDK SLLDYEVSID ADCKLLTVGK PFAIEGYGIG DATA SEQUENCE LPQNSPLTSN LSEFISRYKS SGFIDLLHDK WY 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.317 176.300 0.029 0.000 0.893 4 R CA 0.000 56.115 56.100 0.025 0.000 0.921 4 R CB 0.000 30.308 30.300 0.014 0.000 0.687 5 P HA 0.113 nan 4.420 nan 0.000 0.269 5 P C -1.156 176.154 177.300 0.015 0.000 1.209 5 P CA -0.358 62.742 63.100 -0.000 0.000 0.776 5 P CB 0.952 32.627 31.700 -0.041 0.000 0.876 6 K N 2.583 122.963 120.400 -0.034 0.000 2.334 6 K HA 0.374 4.694 4.320 -0.001 0.000 0.265 6 K C -0.626 175.906 176.600 -0.115 0.000 1.039 6 K CA -0.298 55.976 56.287 -0.021 0.000 0.920 6 K CB -0.293 32.191 32.500 -0.027 0.000 1.160 6 K HN 0.384 nan 8.250 nan 0.000 0.451 7 L N 3.831 124.986 121.223 -0.112 0.000 2.334 7 L HA 0.516 4.856 4.340 -0.001 0.000 0.277 7 L C 0.402 177.301 176.870 0.049 0.000 1.075 7 L CA -0.936 53.712 54.840 -0.319 0.000 0.804 7 L CB 1.424 43.204 42.059 -0.464 0.000 1.174 7 L HN 0.515 nan 8.230 nan 0.000 0.438 8 R N 2.073 122.762 120.500 0.315 0.000 2.229 8 R HA 0.539 4.878 4.340 -0.001 0.000 0.328 8 R C -1.395 175.030 176.300 0.209 0.000 1.009 8 R CA -0.433 55.765 56.100 0.163 0.000 0.864 8 R CB 1.167 31.502 30.300 0.058 0.000 1.085 8 R HN 0.446 nan 8.270 nan 0.000 0.453 9 V N 5.754 125.781 119.914 0.188 0.000 2.417 9 V HA 0.305 4.424 4.120 -0.001 0.000 0.291 9 V C -0.333 175.748 176.094 -0.021 0.000 1.024 9 V CA -0.782 61.568 62.300 0.084 0.000 0.861 9 V CB 1.606 33.444 31.823 0.025 0.000 0.985 9 V HN 0.585 nan 8.190 nan 0.000 0.436 10 V N 4.840 124.634 119.914 -0.200 0.000 2.617 10 V HA 0.779 4.899 4.120 -0.001 0.000 0.298 10 V C 0.122 175.998 176.094 -0.363 0.000 1.048 10 V CA 0.443 62.383 62.300 -0.600 0.000 0.964 10 V CB 2.049 33.468 31.823 -0.675 0.000 1.004 10 V HN 1.048 nan 8.190 nan 0.000 0.466 11 T N 5.334 119.659 114.554 -0.382 0.000 2.804 11 T HA 0.646 4.995 4.350 -0.001 0.000 0.290 11 T C -1.551 172.974 174.700 -0.292 0.000 1.099 11 T CA -0.580 61.363 62.100 -0.261 0.000 1.011 11 T CB 1.514 70.284 68.868 -0.164 0.000 1.291 11 T HN 0.808 nan 8.240 nan 0.000 0.523 12 L N 2.056 123.116 121.223 -0.272 0.000 2.470 12 L HA 0.720 5.060 4.340 -0.001 0.000 0.268 12 L C -1.212 175.509 176.870 -0.247 0.000 0.964 12 L CA -0.842 53.806 54.840 -0.321 0.000 0.839 12 L CB 1.916 43.655 42.059 -0.533 0.000 1.276 12 L HN 0.464 nan 8.230 nan 0.000 0.403 13 V N 3.562 123.352 119.914 -0.206 0.000 2.455 13 V HA 0.402 4.521 4.120 -0.001 0.000 0.273 13 V C -0.246 175.722 176.094 -0.209 0.000 1.045 13 V CA -0.030 62.166 62.300 -0.172 0.000 0.976 13 V CB 0.955 32.708 31.823 -0.118 0.000 0.993 13 V HN 0.736 nan 8.190 nan 0.000 0.475 14 E N 2.947 123.027 120.200 -0.201 0.000 2.349 14 E HA 0.335 4.685 4.350 -0.001 0.000 0.290 14 E C -0.885 175.575 176.600 -0.232 0.000 0.901 14 E CA -0.468 55.816 56.400 -0.193 0.000 0.800 14 E CB 1.067 30.746 29.700 -0.035 0.000 1.303 14 E HN 0.819 nan 8.360 nan 0.000 0.397 15 H N 4.785 123.559 119.070 -0.494 0.000 2.683 15 H HA 0.230 4.786 4.556 -0.001 0.000 0.339 15 H C -1.653 173.160 175.328 -0.858 0.000 1.081 15 H CA -1.991 53.441 56.048 -1.026 0.000 1.432 15 H CB 1.137 30.337 29.762 -0.937 0.000 1.462 15 H HN 0.340 nan 8.280 nan 0.000 0.557 16 P HA 0.044 nan 4.420 nan 0.000 0.259 16 P C 0.076 176.782 177.300 -0.990 0.000 1.530 16 P CA 0.142 62.474 63.100 -1.280 0.000 1.022 16 P CB -0.001 31.016 31.700 -1.139 0.000 1.514 17 F N -0.029 119.579 119.950 -0.571 0.000 2.219 17 F HA 0.040 4.567 4.527 -0.001 0.000 0.294 17 F C 1.238 176.797 175.800 -0.402 0.000 1.086 17 F CA 0.998 58.759 58.000 -0.400 0.000 1.330 17 F CB 0.004 38.823 39.000 -0.301 0.000 1.047 17 F HN -0.288 nan 8.300 nan 0.000 0.495 18 V N 0.202 119.940 119.914 -0.293 0.000 2.569 18 V HA 0.315 4.435 4.120 -0.001 0.000 0.301 18 V C -0.900 174.960 176.094 -0.390 0.000 1.044 18 V CA -1.027 61.099 62.300 -0.290 0.000 0.874 18 V CB 1.672 33.392 31.823 -0.171 0.000 1.002 18 V HN -0.096 nan 8.190 nan 0.000 0.424 19 F N 1.834 121.445 119.950 -0.564 0.000 2.575 19 F HA 0.853 5.380 4.527 -0.001 0.000 0.330 19 F C 0.578 176.035 175.800 -0.571 0.000 1.056 19 F CA -0.689 56.940 58.000 -0.618 0.000 0.964 19 F CB 2.513 40.742 39.000 -1.286 0.000 1.258 19 F HN 0.514 nan 8.300 nan 0.000 0.484 20 T N -0.807 113.735 114.554 -0.019 0.000 2.906 20 T HA 0.795 5.144 4.350 -0.001 0.000 0.295 20 T C -0.952 173.903 174.700 0.258 0.000 1.075 20 T CA -1.060 61.100 62.100 0.099 0.000 1.005 20 T CB 2.445 71.366 68.868 0.089 0.000 1.136 20 T HN 0.880 nan 8.240 nan 0.000 0.498 21 R N 0.592 121.278 120.500 0.310 0.000 2.888 21 R HA 0.657 4.996 4.340 -0.001 0.000 0.264 21 R C -0.598 175.785 176.300 0.139 0.000 1.045 21 R CA -1.038 55.198 56.100 0.226 0.000 0.962 21 R CB 1.341 31.770 30.300 0.215 0.000 1.210 21 R HN 0.747 nan 8.270 nan 0.000 0.479 22 E N 1.159 121.416 120.200 0.094 0.000 2.418 22 E HA 0.034 4.384 4.350 -0.001 0.000 0.261 22 E C -0.320 176.314 176.600 0.057 0.000 1.070 22 E CA -0.045 56.394 56.400 0.066 0.000 0.931 22 E CB 0.793 30.522 29.700 0.048 0.000 0.954 22 E HN 0.615 nan 8.360 nan 0.000 0.439 23 S N 2.653 118.382 115.700 0.047 0.000 2.608 23 S HA 0.050 4.520 4.470 -0.001 0.000 0.261 23 S C -0.005 174.610 174.600 0.025 0.000 1.314 23 S CA -0.690 57.533 58.200 0.038 0.000 0.992 23 S CB 0.849 64.070 63.200 0.034 0.000 0.935 23 S HN 0.565 nan 8.310 nan 0.000 0.564 24 D N 0.256 120.667 120.400 0.018 0.000 2.414 24 D HA 0.153 4.793 4.640 -0.001 0.000 0.259 24 D C 0.785 177.091 176.300 0.010 0.000 1.269 24 D CA -0.423 53.583 54.000 0.010 0.000 1.028 24 D CB -0.036 40.767 40.800 0.004 0.000 1.093 24 D HN 0.531 nan 8.370 nan 0.000 0.545 25 E N -0.862 119.342 120.200 0.006 0.000 2.209 25 E HA -0.112 4.237 4.350 -0.001 0.000 0.196 25 E C 0.695 177.299 176.600 0.006 0.000 0.993 25 E CA 1.300 57.703 56.400 0.005 0.000 0.819 25 E CB -0.189 29.513 29.700 0.003 0.000 0.745 25 E HN 0.406 nan 8.360 nan 0.000 0.477 26 D N -1.203 119.200 120.400 0.006 0.000 2.349 26 D HA 0.167 4.807 4.640 -0.001 0.000 0.214 26 D C 0.762 177.067 176.300 0.008 0.000 1.063 26 D CA 0.687 54.690 54.000 0.006 0.000 0.847 26 D CB 0.540 41.343 40.800 0.004 0.000 0.933 26 D HN 0.237 nan 8.370 nan 0.000 0.513 27 G N 1.038 109.845 108.800 0.011 0.000 2.147 27 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.244 27 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.244 27 G C 0.315 175.226 174.900 0.019 0.000 1.005 27 G CA -0.001 45.108 45.100 0.015 0.000 0.713 27 G HN 0.164 nan 8.290 nan 0.000 0.515 28 Q N -1.261 118.550 119.800 0.017 0.000 2.333 28 Q HA 0.723 5.063 4.340 -0.001 0.000 0.266 28 Q C -0.139 175.875 176.000 0.023 0.000 1.053 28 Q CA -0.650 55.164 55.803 0.019 0.000 0.890 28 Q CB 1.616 30.361 28.738 0.012 0.000 1.337 28 Q HN 0.403 nan 8.270 nan 0.000 0.474 29 c N 2.258 120.873 118.600 0.025 0.000 2.321 29 c HA 0.321 4.891 4.570 -0.001 0.000 0.323 29 c C -1.080 173.018 174.090 0.013 0.000 1.191 29 c CA -0.876 55.470 56.329 0.029 0.000 1.455 29 c CB 0.697 43.239 42.510 0.054 0.000 2.083 29 c HN 0.677 nan 8.230 nan 0.000 0.442 30 P HA 0.043 nan 4.420 nan 0.000 0.226 30 P C 0.168 177.457 177.300 -0.019 0.000 1.153 30 P CA 0.998 64.090 63.100 -0.014 0.000 0.777 30 P CB 0.447 32.133 31.700 -0.024 0.000 0.794 31 A N -0.937 121.870 122.820 -0.023 0.000 2.459 31 A HA 0.658 4.977 4.320 -0.001 0.000 0.296 31 A C -0.051 177.538 177.584 0.008 0.000 1.039 31 A CA -0.038 51.983 52.037 -0.027 0.000 0.698 31 A CB 1.283 20.227 19.000 -0.093 0.000 1.261 31 A HN 0.372 nan 8.150 nan 0.000 0.405 32 G N 0.854 109.696 108.800 0.071 0.000 2.549 32 G HA2 0.224 4.184 3.960 -0.001 0.000 0.404 32 G HA3 0.224 4.184 3.960 -0.001 0.000 0.404 32 G C -1.261 173.726 174.900 0.146 0.000 1.292 32 G CA -0.738 44.452 45.100 0.150 0.000 0.935 32 G HN 1.001 nan 8.290 nan 0.000 0.512 33 Q N -0.653 119.257 119.800 0.183 0.000 2.333 33 Q HA 0.558 4.898 4.340 -0.001 0.000 0.267 33 Q C -0.113 175.986 176.000 0.165 0.000 1.012 33 Q CA -1.019 54.895 55.803 0.185 0.000 0.824 33 Q CB 2.238 31.151 28.738 0.293 0.000 1.290 33 Q HN 0.799 nan 8.270 nan 0.000 0.449 34 L N 3.765 125.065 121.223 0.129 0.000 2.513 34 L HA 0.090 4.430 4.340 -0.001 0.000 0.272 34 L C -0.354 176.608 176.870 0.154 0.000 1.187 34 L CA 0.197 55.106 54.840 0.115 0.000 0.895 34 L CB -0.138 41.970 42.059 0.082 0.000 1.147 34 L HN 0.826 nan 8.230 nan 0.000 0.483 35 c N 3.795 122.475 118.600 0.134 0.000 2.994 35 c HA 0.705 5.275 4.570 -0.001 0.000 0.304 35 c C -0.182 173.956 174.090 0.079 0.000 1.273 35 c CA -1.606 54.813 56.329 0.150 0.000 1.537 35 c CB 0.637 43.235 42.510 0.147 0.000 2.001 35 c HN 0.780 nan 8.230 nan 0.000 0.471 36 L N 1.264 122.517 121.223 0.050 0.000 2.375 36 L HA 0.502 4.842 4.340 -0.001 0.000 0.268 36 L C -0.197 176.686 176.870 0.022 0.000 1.058 36 L CA 0.286 55.099 54.840 -0.044 0.000 0.803 36 L CB 1.048 42.950 42.059 -0.262 0.000 1.212 36 L HN 0.802 nan 8.230 nan 0.000 0.451 37 D N 1.350 121.750 120.400 -0.000 0.000 2.613 37 D HA 0.230 4.869 4.640 -0.001 0.000 0.312 37 D C -1.640 174.663 176.300 0.006 0.000 1.202 37 D CA -1.404 52.608 54.000 0.020 0.000 0.825 37 D CB 0.826 41.636 40.800 0.016 0.000 1.113 37 D HN 0.164 nan 8.370 nan 0.000 0.502 38 P HA 0.129 nan 4.420 nan 0.000 0.225 38 P C 0.966 178.265 177.300 -0.002 0.000 1.156 38 P CA 0.544 63.628 63.100 -0.027 0.000 0.787 38 P CB 0.211 31.869 31.700 -0.071 0.000 0.802 39 G N -0.258 108.559 108.800 0.029 0.000 2.323 39 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.292 39 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.292 39 G C 0.044 174.957 174.900 0.021 0.000 1.040 39 G CA 0.656 45.772 45.100 0.026 0.000 0.942 39 G HN 0.668 nan 8.290 nan 0.000 0.506 40 T N -0.916 113.656 114.554 0.029 0.000 2.894 40 T HA 0.557 4.907 4.350 -0.001 0.000 0.309 40 T C 0.411 175.130 174.700 0.031 0.000 1.208 40 T CA 0.054 62.162 62.100 0.014 0.000 1.016 40 T CB 0.986 69.844 68.868 -0.018 0.000 1.192 40 T HN 0.567 nan 8.240 nan 0.000 0.491 41 N N 1.389 120.104 118.700 0.025 0.000 2.282 41 N HA 0.174 4.913 4.740 -0.001 0.000 0.240 41 N C -0.744 174.771 175.510 0.008 0.000 1.182 41 N CA -0.415 52.656 53.050 0.035 0.000 0.874 41 N CB 0.365 38.883 38.487 0.051 0.000 1.126 41 N HN 0.445 nan 8.380 nan 0.000 0.516 42 D N 0.068 120.460 120.400 -0.013 0.000 2.380 42 D HA 0.258 4.897 4.640 -0.001 0.000 0.230 42 D C 0.485 176.764 176.300 -0.036 0.000 1.154 42 D CA -0.255 53.733 54.000 -0.019 0.000 0.859 42 D CB 1.241 42.030 40.800 -0.019 0.000 1.045 42 D HN 0.072 nan 8.370 nan 0.000 0.495 43 S N 2.776 118.459 115.700 -0.028 0.000 2.374 43 S HA -0.232 4.237 4.470 -0.001 0.000 0.227 43 S C 1.964 176.546 174.600 -0.031 0.000 1.037 43 S CA 1.266 59.445 58.200 -0.036 0.000 1.024 43 S CB -0.183 63.002 63.200 -0.025 0.000 0.861 43 S HN 0.677 nan 8.310 nan 0.000 0.456 44 A N 1.640 124.447 122.820 -0.021 0.000 1.930 44 A HA -0.031 4.289 4.320 -0.001 0.000 0.217 44 A C 2.109 179.683 177.584 -0.017 0.000 1.175 44 A CA 1.609 53.638 52.037 -0.014 0.000 0.627 44 A CB -0.475 18.518 19.000 -0.010 0.000 0.815 44 A HN 0.336 nan 8.150 nan 0.000 0.443 45 R N 0.062 120.545 120.500 -0.029 0.000 2.081 45 R HA 0.008 4.348 4.340 -0.001 0.000 0.235 45 R C 1.869 178.136 176.300 -0.055 0.000 1.131 45 R CA 1.521 57.598 56.100 -0.039 0.000 0.960 45 R CB -0.803 29.471 30.300 -0.043 0.000 0.856 45 R HN 0.516 nan 8.270 nan 0.000 0.436 46 L N 0.206 121.384 121.223 -0.074 0.000 2.017 46 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 46 L C 1.887 178.802 176.870 0.075 0.000 1.073 46 L CA 1.650 56.437 54.840 -0.088 0.000 0.745 46 L CB -0.629 41.313 42.059 -0.195 0.000 0.894 46 L HN 0.222 nan 8.230 nan 0.000 0.432 47 D N 0.341 120.780 120.400 0.065 0.000 2.126 47 D HA -0.242 4.398 4.640 -0.001 0.000 0.190 47 D C 2.182 178.541 176.300 0.097 0.000 1.001 47 D CA 1.787 55.846 54.000 0.097 0.000 0.841 47 D CB -0.196 40.626 40.800 0.036 0.000 0.949 47 D HN 0.362 nan 8.370 nan 0.000 0.446 48 A N 0.199 123.041 122.820 0.038 0.000 1.933 48 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 48 A C 2.107 179.695 177.584 0.007 0.000 1.175 48 A CA 0.949 52.998 52.037 0.020 0.000 0.628 48 A CB -0.478 18.521 19.000 -0.002 0.000 0.814 48 A HN 0.130 nan 8.150 nan 0.000 0.444 49 L N -1.818 119.383 121.223 -0.037 0.000 2.056 49 L HA -0.014 4.326 4.340 -0.001 0.000 0.207 49 L C 2.245 179.040 176.870 -0.125 0.000 1.078 49 L CA 1.491 56.259 54.840 -0.120 0.000 0.749 49 L CB -1.419 40.502 42.059 -0.230 0.000 0.901 49 L HN 0.401 nan 8.230 nan 0.000 0.433 50 F N -0.070 119.869 119.950 -0.018 0.000 2.171 50 F HA -0.110 4.417 4.527 -0.001 0.000 0.300 50 F C 2.309 178.112 175.800 0.004 0.000 1.090 50 F CA 1.056 59.058 58.000 0.002 0.000 1.293 50 F CB -0.794 38.210 39.000 0.006 0.000 1.013 50 F HN 0.047 nan 8.300 nan 0.000 0.486 51 A N -0.852 122.072 122.820 0.173 0.000 2.250 51 A HA 0.427 4.747 4.320 -0.001 0.000 0.208 51 A C 1.748 179.366 177.584 0.057 0.000 1.254 51 A CA 1.032 53.127 52.037 0.097 0.000 0.858 51 A CB -1.029 18.012 19.000 0.069 0.000 0.820 51 A HN 0.291 nan 8.150 nan 0.000 0.484 52 A N -1.412 121.436 122.820 0.046 0.000 2.048 52 A HA 0.315 4.635 4.320 -0.001 0.000 0.197 52 A C 1.659 179.253 177.584 0.017 0.000 1.486 52 A CA 0.442 52.489 52.037 0.018 0.000 1.029 52 A CB -0.286 18.711 19.000 -0.006 0.000 1.101 52 A HN 0.357 nan 8.150 nan 0.000 0.470 53 L N 0.816 122.052 121.223 0.022 0.000 2.013 53 L HA -0.030 4.309 4.340 -0.001 0.000 0.212 53 L C 0.303 177.205 176.870 0.052 0.000 1.073 53 L CA 2.150 57.009 54.840 0.031 0.000 0.753 53 L CB -0.602 41.497 42.059 0.067 0.000 0.890 53 L HN 0.155 nan 8.230 nan 0.000 0.432 54 V N 1.798 121.757 119.914 0.075 0.000 2.427 54 V HA 0.218 4.338 4.120 -0.001 0.000 0.286 54 V C 0.048 176.170 176.094 0.047 0.000 1.034 54 V CA -0.647 61.687 62.300 0.055 0.000 0.893 54 V CB 1.420 33.280 31.823 0.062 0.000 0.982 54 V HN 0.343 nan 8.190 nan 0.000 0.452 55 N N 3.732 122.450 118.700 0.030 0.000 2.575 55 N HA 0.304 5.043 4.740 -0.001 0.000 0.275 55 N C 1.131 176.651 175.510 0.017 0.000 1.202 55 N CA 0.588 53.651 53.050 0.022 0.000 0.945 55 N CB 0.799 39.296 38.487 0.017 0.000 1.247 55 N HN 1.073 nan 8.380 nan 0.000 0.510 56 G N -0.366 108.445 108.800 0.018 0.000 2.131 56 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.223 56 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.223 56 G C 0.983 175.886 174.900 0.006 0.000 0.990 56 G CA 0.562 45.669 45.100 0.012 0.000 0.671 56 G HN 0.473 nan 8.290 nan 0.000 0.521 57 S N -1.451 114.251 115.700 0.004 0.000 2.456 57 S HA 0.369 4.839 4.470 -0.001 0.000 0.224 57 S C 1.347 175.943 174.600 -0.006 0.000 1.035 57 S CA 0.658 58.858 58.200 -0.000 0.000 0.940 57 S CB 0.380 63.579 63.200 -0.000 0.000 0.799 57 S HN 1.461 nan 8.310 nan 0.000 0.508 58 V N 5.681 125.589 119.914 -0.011 0.000 2.681 58 V HA 0.140 4.259 4.120 -0.001 0.000 0.306 58 V C -2.117 173.968 176.094 -0.015 0.000 1.077 58 V CA -1.647 60.639 62.300 -0.022 0.000 1.224 58 V CB 0.182 31.980 31.823 -0.041 0.000 0.879 58 V HN 0.306 nan 8.190 nan 0.000 0.494 59 P HA 0.123 nan 4.420 nan 0.000 0.269 59 P C 0.392 177.688 177.300 -0.006 0.000 1.215 59 P CA -0.074 63.020 63.100 -0.009 0.000 0.780 59 P CB 0.466 32.160 31.700 -0.009 0.000 0.898 60 R N 0.543 121.044 120.500 0.000 0.000 2.159 60 R HA -0.097 4.243 4.340 -0.001 0.000 0.237 60 R C 2.042 178.346 176.300 0.006 0.000 1.131 60 R CA 1.984 58.087 56.100 0.006 0.000 0.982 60 R CB -1.093 29.213 30.300 0.009 0.000 0.868 60 R HN 0.645 nan 8.270 nan 0.000 0.453 61 T N -0.441 114.115 114.554 0.003 0.000 2.822 61 T HA -0.121 4.229 4.350 -0.001 0.000 0.270 61 T C 1.657 176.358 174.700 0.001 0.000 1.064 61 T CA 1.058 63.160 62.100 0.004 0.000 1.131 61 T CB -0.134 68.735 68.868 0.001 0.000 0.858 61 T HN 0.216 nan 8.240 nan 0.000 0.483 62 L N -0.486 120.732 121.223 -0.008 0.000 2.640 62 L HA 0.342 4.682 4.340 -0.001 0.000 0.230 62 L C 1.014 177.875 176.870 -0.015 0.000 1.123 62 L CA -0.298 54.532 54.840 -0.018 0.000 0.900 62 L CB 0.020 42.055 42.059 -0.040 0.000 1.146 62 L HN 0.039 nan 8.230 nan 0.000 0.484 63 R N 0.828 121.329 120.500 0.000 0.000 2.474 63 R HA 0.613 4.953 4.340 -0.001 0.000 0.295 63 R C -0.447 175.873 176.300 0.034 0.000 0.980 63 R CA -0.690 55.419 56.100 0.014 0.000 0.934 63 R CB 1.593 31.903 30.300 0.016 0.000 1.101 63 R HN -0.033 nan 8.270 nan 0.000 0.469 64 R N 0.871 121.402 120.500 0.050 0.000 2.799 64 R HA 0.424 4.764 4.340 -0.001 0.000 0.270 64 R C -1.216 175.142 176.300 0.096 0.000 1.010 64 R CA -0.765 55.378 56.100 0.072 0.000 0.916 64 R CB 1.793 32.135 30.300 0.069 0.000 1.228 64 R HN 0.621 nan 8.270 nan 0.000 0.469 65 c N 1.360 120.037 118.600 0.128 0.000 2.258 65 c HA 0.377 4.946 4.570 -0.001 0.000 0.321 65 c C 0.486 174.720 174.090 0.240 0.000 1.168 65 c CA -0.783 55.643 56.329 0.163 0.000 1.531 65 c CB -0.214 42.382 42.510 0.143 0.000 2.095 65 c HN 0.607 nan 8.230 nan 0.000 0.449 66 c N 4.234 122.950 118.600 0.192 0.000 2.585 66 c HA 0.571 5.141 4.570 -0.001 0.000 0.406 66 c C -0.006 174.219 174.090 0.225 0.000 1.312 66 c CA -0.037 56.379 56.329 0.145 0.000 1.924 66 c CB -1.540 41.029 42.510 0.097 0.000 2.578 66 c HN 0.880 nan 8.230 nan 0.000 0.580 67 Y N 1.074 121.392 120.300 0.029 0.000 2.625 67 Y HA 0.913 5.462 4.550 -0.001 0.000 0.338 67 Y C -0.047 175.720 175.900 -0.221 0.000 1.123 67 Y CA -0.178 57.901 58.100 -0.036 0.000 1.046 67 Y CB 1.105 39.584 38.460 0.032 0.000 1.299 67 Y HN 1.114 nan 8.280 nan 0.000 0.464 68 G N 0.079 108.528 108.800 -0.584 0.000 2.347 68 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.341 68 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.341 68 G C -0.895 173.146 174.900 -1.432 0.000 1.287 68 G CA -0.309 43.897 45.100 -1.489 0.000 0.984 68 G HN 1.125 nan 8.290 nan 0.000 0.526 69 Y N 0.083 119.428 120.300 -1.590 0.000 2.114 69 Y HA -0.156 4.393 4.550 -0.001 0.000 0.282 69 Y C 3.050 178.740 175.900 -0.349 0.000 1.165 69 Y CA 3.108 60.699 58.100 -0.848 0.000 1.148 69 Y CB -0.602 37.502 38.460 -0.594 0.000 0.972 69 Y HN 0.568 nan 8.280 nan 0.000 0.504 70 C N -0.084 119.272 119.300 0.093 0.000 2.446 70 C HA -0.085 4.375 4.460 -0.001 0.000 0.279 70 C C 2.701 177.647 174.990 -0.074 0.000 1.366 70 C CA 0.404 59.453 59.018 0.051 0.000 1.763 70 C CB -1.295 26.482 27.740 0.062 0.000 1.929 70 C HN 0.560 nan 8.230 nan 0.000 0.509 71 I N 1.267 121.767 120.570 -0.117 0.000 2.286 71 I HA -0.090 4.080 4.170 -0.001 0.000 0.245 71 I C 2.129 178.238 176.117 -0.014 0.000 1.104 71 I CA 1.599 62.858 61.300 -0.069 0.000 1.397 71 I CB -1.541 36.442 38.000 -0.028 0.000 1.072 71 I HN 0.269 nan 8.210 nan 0.000 0.417 72 D N 1.165 121.565 120.400 -0.000 0.000 2.106 72 D HA -0.208 4.432 4.640 -0.001 0.000 0.191 72 D C 2.182 178.531 176.300 0.081 0.000 0.997 72 D CA 1.142 55.195 54.000 0.088 0.000 0.834 72 D CB -0.425 40.462 40.800 0.145 0.000 0.956 72 D HN 0.178 nan 8.370 nan 0.000 0.448 73 L N 0.431 121.649 121.223 -0.007 0.000 2.042 73 L HA -0.127 4.213 4.340 -0.001 0.000 0.210 73 L C 2.082 178.978 176.870 0.043 0.000 1.076 73 L CA 1.343 56.212 54.840 0.048 0.000 0.749 73 L CB -0.687 41.322 42.059 -0.083 0.000 0.893 73 L HN 0.047 nan 8.230 nan 0.000 0.432 74 L N -0.215 120.980 121.223 -0.046 0.000 2.017 74 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 74 L C 2.378 179.178 176.870 -0.116 0.000 1.073 74 L CA 1.865 56.630 54.840 -0.124 0.000 0.745 74 L CB -0.888 40.982 42.059 -0.315 0.000 0.894 74 L HN 0.415 nan 8.230 nan 0.000 0.432 75 E N -0.875 119.306 120.200 -0.031 0.000 2.085 75 E HA -0.294 4.056 4.350 -0.001 0.000 0.194 75 E C 2.273 178.863 176.600 -0.018 0.000 0.994 75 E CA 1.237 57.680 56.400 0.071 0.000 0.801 75 E CB -0.139 29.639 29.700 0.130 0.000 0.743 75 E HN 0.275 nan 8.360 nan 0.000 0.453 76 R N 1.114 121.597 120.500 -0.028 0.000 2.075 76 R HA -0.082 4.258 4.340 -0.001 0.000 0.232 76 R C 2.103 178.333 176.300 -0.115 0.000 1.126 76 R CA 1.186 57.199 56.100 -0.146 0.000 0.963 76 R CB -0.572 29.514 30.300 -0.358 0.000 0.858 76 R HN 0.149 nan 8.270 nan 0.000 0.435 77 L N -0.115 121.096 121.223 -0.020 0.000 2.046 77 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 77 L C 2.478 179.107 176.870 -0.402 0.000 1.077 77 L CA 1.453 56.257 54.840 -0.060 0.000 0.747 77 L CB -0.659 41.484 42.059 0.140 0.000 0.896 77 L HN 0.308 nan 8.230 nan 0.000 0.432 78 A N -0.292 122.154 122.820 -0.624 0.000 1.933 78 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 78 A C 2.275 179.458 177.584 -0.669 0.000 1.175 78 A CA 1.972 53.264 52.037 -1.241 0.000 0.628 78 A CB -0.452 18.259 19.000 -0.482 0.000 0.814 78 A HN 0.495 nan 8.150 nan 0.000 0.444 79 E N -0.441 119.549 120.200 -0.350 0.000 2.046 79 E HA -0.184 4.165 4.350 -0.001 0.000 0.190 79 E C 1.260 177.734 176.600 -0.210 0.000 0.982 79 E CA 1.168 57.434 56.400 -0.222 0.000 0.800 79 E CB -0.066 29.549 29.700 -0.142 0.000 0.756 79 E HN 0.490 nan 8.360 nan 0.000 0.449 80 D N 0.217 120.471 120.400 -0.244 0.000 2.144 80 D HA -0.086 4.553 4.640 -0.001 0.000 0.200 80 D C 1.644 177.748 176.300 -0.326 0.000 0.978 80 D CA 0.838 54.690 54.000 -0.246 0.000 0.833 80 D CB 0.136 40.733 40.800 -0.338 0.000 0.961 80 D HN 0.254 nan 8.370 nan 0.000 0.470 81 L N -0.097 120.894 121.223 -0.388 0.000 2.607 81 L HA 0.295 4.635 4.340 -0.001 0.000 0.228 81 L C 0.503 177.353 176.870 -0.033 0.000 1.123 81 L CA -0.109 54.626 54.840 -0.176 0.000 0.890 81 L CB 0.129 42.162 42.059 -0.044 0.000 1.103 81 L HN -0.091 nan 8.230 nan 0.000 0.468 82 A N 0.860 123.593 122.820 -0.146 0.000 2.578 82 A HA -0.245 4.075 4.320 -0.001 0.000 0.298 82 A C -0.010 177.581 177.584 0.013 0.000 1.472 82 A CA 0.949 52.933 52.037 -0.087 0.000 0.734 82 A CB -2.608 16.379 19.000 -0.022 0.000 1.091 82 A HN 0.488 nan 8.150 nan 0.000 0.426 83 F N -1.437 118.505 119.950 -0.013 0.000 2.593 83 F HA 0.925 5.451 4.527 -0.001 0.000 0.320 83 F C -0.216 175.608 175.800 0.041 0.000 1.060 83 F CA -1.817 56.182 58.000 -0.001 0.000 0.940 83 F CB 0.979 39.971 39.000 -0.014 0.000 1.268 83 F HN 0.069 nan 8.300 nan 0.000 0.475 84 D N 0.982 121.529 120.400 0.246 0.000 2.326 84 D HA 0.575 5.214 4.640 -0.001 0.000 0.251 84 D C -0.839 175.648 176.300 0.312 0.000 1.023 84 D CA 0.115 54.175 54.000 0.101 0.000 0.966 84 D CB 1.942 42.729 40.800 -0.021 0.000 1.156 84 D HN 0.565 nan 8.370 nan 0.000 0.494 85 F N -1.732 118.306 119.950 0.146 0.000 2.662 85 F HA 0.598 5.124 4.527 -0.000 0.000 0.312 85 F C -1.045 174.806 175.800 0.085 0.000 1.113 85 F CA -1.159 56.923 58.000 0.136 0.000 0.951 85 F CB 1.282 40.421 39.000 0.232 0.000 1.344 85 F HN 0.234 nan 8.300 nan 0.000 0.462 86 E N 1.813 122.206 120.200 0.321 0.000 2.340 86 E HA 0.727 5.076 4.350 -0.001 0.000 0.273 86 E C -2.115 174.745 176.600 0.434 0.000 0.891 86 E CA -1.028 55.536 56.400 0.273 0.000 0.757 86 E CB 3.068 32.739 29.700 -0.048 0.000 1.231 86 E HN 0.781 nan 8.360 nan 0.000 0.439 87 L N 2.536 124.108 121.223 0.582 0.000 2.362 87 L HA 0.601 4.940 4.340 -0.001 0.000 0.271 87 L C -1.163 176.059 176.870 0.587 0.000 1.002 87 L CA -1.118 54.014 54.840 0.487 0.000 0.818 87 L CB 1.557 43.807 42.059 0.318 0.000 1.298 87 L HN 0.709 nan 8.230 nan 0.000 0.420 88 Y N 0.874 121.360 120.300 0.311 0.000 2.553 88 Y HA 0.705 5.255 4.550 -0.000 0.000 0.347 88 Y C -0.967 174.973 175.900 0.066 0.000 1.019 88 Y CA -1.269 56.923 58.100 0.153 0.000 1.032 88 Y CB 1.122 39.664 38.460 0.137 0.000 1.284 88 Y HN 0.295 nan 8.280 nan 0.000 0.466 89 I N 3.643 124.220 120.570 0.011 0.000 2.371 89 I HA 0.209 4.378 4.170 -0.001 0.000 0.290 89 I C 0.077 176.158 176.117 -0.059 0.000 1.028 89 I CA -1.111 60.127 61.300 -0.102 0.000 1.345 89 I CB 1.526 39.503 38.000 -0.037 0.000 1.407 89 I HN 0.629 nan 8.210 nan 0.000 0.501 90 V N 7.320 127.120 119.914 -0.190 0.000 2.644 90 V HA -0.035 4.084 4.120 -0.001 0.000 0.305 90 V C 1.466 177.565 176.094 0.008 0.000 1.053 90 V CA 0.964 63.215 62.300 -0.082 0.000 1.186 90 V CB 1.067 32.782 31.823 -0.180 0.000 0.895 90 V HN 1.030 nan 8.190 nan 0.000 0.490 91 G N 4.662 113.513 108.800 0.085 0.000 2.422 91 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.218 91 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.218 91 G C 0.928 175.845 174.900 0.027 0.000 1.146 91 G CA 0.858 45.995 45.100 0.061 0.000 0.769 91 G HN 0.971 nan 8.290 nan 0.000 0.547 92 D N -0.717 119.694 120.400 0.019 0.000 2.349 92 D HA 0.181 4.821 4.640 -0.001 0.000 0.215 92 D C 1.783 178.083 176.300 -0.000 0.000 1.016 92 D CA 0.636 54.646 54.000 0.018 0.000 0.870 92 D CB -0.686 40.132 40.800 0.031 0.000 0.917 92 D HN 0.451 nan 8.370 nan 0.000 0.524 93 G N 0.269 109.041 108.800 -0.047 0.000 2.187 93 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.261 93 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.261 93 G C -0.002 174.807 174.900 -0.152 0.000 1.000 93 G CA 0.382 45.418 45.100 -0.106 0.000 0.718 93 G HN 0.363 nan 8.290 nan 0.000 0.519 94 K N -0.940 119.395 120.400 -0.109 0.000 2.156 94 K HA 0.551 4.870 4.320 -0.001 0.000 0.254 94 K C 0.866 177.379 176.600 -0.146 0.000 0.950 94 K CA -1.030 55.218 56.287 -0.066 0.000 0.849 94 K CB 0.948 33.500 32.500 0.087 0.000 1.100 94 K HN 0.080 nan 8.250 nan 0.000 0.434 95 Y N 0.702 121.011 120.300 0.014 0.000 2.133 95 Y HA -0.020 4.530 4.550 -0.000 0.000 0.287 95 Y C 1.373 177.340 175.900 0.112 0.000 1.134 95 Y CA 1.516 59.605 58.100 -0.018 0.000 1.133 95 Y CB 0.183 38.689 38.460 0.077 0.000 0.987 95 Y HN 0.817 nan 8.280 nan 0.000 0.502 96 G N -1.090 107.944 108.800 0.390 0.000 2.326 96 G HA2 0.484 4.444 3.960 -0.001 0.000 0.299 96 G HA3 0.484 4.444 3.960 -0.001 0.000 0.299 96 G C -1.727 173.484 174.900 0.519 0.000 1.643 96 G CA -0.591 44.770 45.100 0.436 0.000 0.916 96 G HN 0.474 nan 8.290 nan 0.000 0.700 97 A N 0.853 123.892 122.820 0.364 0.000 2.566 97 A HA 0.913 5.232 4.320 -0.001 0.000 0.292 97 A C -1.023 176.277 177.584 -0.474 0.000 1.112 97 A CA -0.802 51.264 52.037 0.049 0.000 0.707 97 A CB 1.889 20.908 19.000 0.032 0.000 1.302 97 A HN 2.113 nan 8.150 nan 0.000 0.409 98 L N 1.509 122.107 121.223 -1.042 0.000 2.315 98 L HA 0.580 4.920 4.340 -0.001 0.000 0.283 98 L C -0.425 176.155 176.870 -0.483 0.000 1.089 98 L CA 0.309 54.481 54.840 -1.113 0.000 0.833 98 L CB -0.036 41.309 42.059 -1.190 0.000 1.170 98 L HN 0.559 nan 8.230 nan 0.000 0.442 99 R N 4.053 124.353 120.500 -0.334 0.000 2.502 99 R HA 0.269 4.609 4.340 -0.001 0.000 0.298 99 R C -0.273 175.941 176.300 -0.143 0.000 1.018 99 R CA 0.031 56.018 56.100 -0.188 0.000 0.899 99 R CB 0.967 31.189 30.300 -0.129 0.000 1.181 99 R HN 0.849 nan 8.270 nan 0.000 0.444 100 D N 0.449 120.777 120.400 -0.120 0.000 2.870 100 D HA -0.196 4.444 4.640 -0.001 0.000 0.228 100 D C 0.646 176.899 176.300 -0.078 0.000 1.147 100 D CA 1.490 55.439 54.000 -0.085 0.000 0.757 100 D CB -1.249 39.512 40.800 -0.066 0.000 1.091 100 D HN 0.998 nan 8.370 nan 0.000 0.429 101 G N -1.023 107.712 108.800 -0.109 0.000 2.147 101 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.244 101 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.244 101 G C 0.203 175.067 174.900 -0.061 0.000 1.005 101 G CA 0.311 45.361 45.100 -0.084 0.000 0.713 101 G HN 0.767 nan 8.290 nan 0.000 0.515 102 R N -1.781 118.660 120.500 -0.098 0.000 2.651 102 R HA 0.473 4.813 4.340 -0.001 0.000 0.278 102 R C -1.004 175.254 176.300 -0.070 0.000 1.010 102 R CA -0.897 55.195 56.100 -0.014 0.000 0.896 102 R CB 1.240 31.557 30.300 0.029 0.000 1.211 102 R HN 0.124 nan 8.270 nan 0.000 0.456 103 W N 1.897 123.217 121.300 0.034 0.000 2.315 103 W HA 0.209 4.868 4.660 -0.001 0.000 0.316 103 W C 0.994 177.543 176.519 0.049 0.000 1.211 103 W CA 0.105 57.481 57.345 0.051 0.000 1.201 103 W CB 1.321 30.820 29.460 0.065 0.000 1.184 103 W HN 0.527 nan 8.180 nan 0.000 0.544 104 T N 0.438 115.161 114.554 0.282 0.000 2.884 104 T HA 0.808 5.158 4.350 -0.001 0.000 0.277 104 T C 0.863 175.691 174.700 0.213 0.000 0.976 104 T CA 0.093 62.305 62.100 0.187 0.000 0.956 104 T CB 1.078 70.017 68.868 0.118 0.000 1.113 104 T HN 1.163 nan 8.240 nan 0.000 0.554 105 G N 0.133 109.009 108.800 0.125 0.000 2.552 105 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.265 105 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.265 105 G C 0.655 175.574 174.900 0.032 0.000 1.234 105 G CA 0.161 45.301 45.100 0.067 0.000 0.944 105 G HN 0.940 nan 8.290 nan 0.000 0.568 106 L N 0.131 121.310 121.223 -0.074 0.000 2.046 106 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 106 L C 3.216 180.094 176.870 0.012 0.000 1.077 106 L CA 1.622 56.361 54.840 -0.169 0.000 0.747 106 L CB -0.897 40.787 42.059 -0.626 0.000 0.896 106 L HN 0.447 nan 8.230 nan 0.000 0.432 107 V N 0.317 120.327 119.914 0.160 0.000 2.287 107 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 107 V C 2.648 178.793 176.094 0.085 0.000 1.053 107 V CA 2.078 64.464 62.300 0.144 0.000 1.027 107 V CB -1.422 30.464 31.823 0.106 0.000 0.646 107 V HN 0.578 nan 8.190 nan 0.000 0.447 108 G N -0.501 108.404 108.800 0.175 0.000 2.418 108 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 108 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 108 G C 1.236 176.192 174.900 0.094 0.000 1.158 108 G CA 1.056 46.255 45.100 0.164 0.000 0.771 108 G HN 0.496 nan 8.290 nan 0.000 0.545 109 D N 0.281 120.730 120.400 0.082 0.000 2.144 109 D HA -0.029 4.610 4.640 -0.001 0.000 0.200 109 D C 2.660 178.989 176.300 0.049 0.000 0.978 109 D CA 0.356 54.406 54.000 0.083 0.000 0.833 109 D CB -0.168 40.706 40.800 0.123 0.000 0.961 109 D HN 0.301 nan 8.370 nan 0.000 0.470 110 L N -0.035 121.200 121.223 0.020 0.000 2.027 110 L HA -0.114 4.226 4.340 -0.001 0.000 0.206 110 L C 2.476 179.325 176.870 -0.037 0.000 1.074 110 L CA 0.612 55.439 54.840 -0.021 0.000 0.745 110 L CB -0.368 41.663 42.059 -0.047 0.000 0.898 110 L HN 0.055 nan 8.230 nan 0.000 0.433 111 L N -0.167 121.038 121.223 -0.030 0.000 2.127 111 L HA -0.201 4.138 4.340 -0.001 0.000 0.211 111 L C 2.516 179.384 176.870 -0.004 0.000 1.089 111 L CA 1.178 56.004 54.840 -0.025 0.000 0.757 111 L CB -0.494 41.567 42.059 0.004 0.000 0.899 111 L HN 0.263 nan 8.230 nan 0.000 0.434 112 A N -0.822 122.005 122.820 0.011 0.000 2.251 112 A HA 0.297 4.617 4.320 -0.001 0.000 0.209 112 A C 1.601 179.178 177.584 -0.012 0.000 1.187 112 A CA 0.611 52.655 52.037 0.011 0.000 0.823 112 A CB -0.334 18.683 19.000 0.028 0.000 0.846 112 A HN 0.489 nan 8.150 nan 0.000 0.486 113 G N -0.225 108.557 108.800 -0.029 0.000 2.198 113 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.257 113 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.257 113 G C 0.742 175.601 174.900 -0.070 0.000 1.042 113 G CA 0.550 45.611 45.100 -0.066 0.000 0.791 113 G HN 0.571 nan 8.290 nan 0.000 0.502 114 R N -0.386 120.104 120.500 -0.016 0.000 2.297 114 R HA 0.503 4.842 4.340 -0.001 0.000 0.197 114 R C 1.113 177.458 176.300 0.075 0.000 0.943 114 R CA 1.073 57.185 56.100 0.019 0.000 1.038 114 R CB 0.392 30.739 30.300 0.078 0.000 0.957 114 R HN 0.828 nan 8.270 nan 0.000 0.484 115 A N -1.058 121.777 122.820 0.025 0.000 2.574 115 A HA 0.377 4.697 4.320 -0.001 0.000 0.297 115 A C -0.804 176.722 177.584 -0.097 0.000 1.062 115 A CA -0.757 51.306 52.037 0.043 0.000 0.686 115 A CB 0.945 20.031 19.000 0.144 0.000 1.285 115 A HN 0.198 nan 8.150 nan 0.000 0.403 116 H N 0.841 119.902 119.070 -0.015 0.000 2.470 116 H HA 0.219 4.775 4.556 -0.001 0.000 0.289 116 H C 0.773 176.059 175.328 -0.070 0.000 1.033 116 H CA 1.959 57.970 56.048 -0.062 0.000 1.331 116 H CB 0.030 29.727 29.762 -0.109 0.000 1.414 116 H HN 0.706 nan 8.280 nan 0.000 0.545 117 M N -1.500 118.139 119.600 0.066 0.000 2.682 117 M HA 0.723 5.203 4.480 -0.001 0.000 0.272 117 M C -1.854 174.458 176.300 0.020 0.000 1.232 117 M CA -1.330 53.985 55.300 0.026 0.000 0.849 117 M CB 2.541 35.143 32.600 0.003 0.000 1.695 117 M HN -0.152 nan 8.290 nan 0.000 0.481 118 A N 1.519 124.373 122.820 0.058 0.000 2.330 118 A HA 0.787 5.107 4.320 -0.001 0.000 0.313 118 A C -1.204 176.444 177.584 0.107 0.000 1.124 118 A CA -0.733 51.319 52.037 0.024 0.000 0.774 118 A CB 1.542 20.555 19.000 0.021 0.000 1.198 118 A HN 0.690 nan 8.150 nan 0.000 0.465 119 V N 2.466 122.390 119.914 0.017 0.000 2.419 119 V HA 0.787 4.907 4.120 -0.001 0.000 0.287 119 V C 0.139 176.240 176.094 0.012 0.000 1.017 119 V CA 0.199 62.533 62.300 0.058 0.000 0.844 119 V CB 0.794 32.606 31.823 -0.018 0.000 1.011 119 V HN 1.219 nan 8.190 nan 0.000 0.429 120 T N 2.109 116.716 114.554 0.087 0.000 2.676 120 T HA 0.211 4.561 4.350 -0.001 0.000 0.299 120 T C -0.510 174.168 174.700 -0.038 0.000 1.657 120 T CA 0.263 62.369 62.100 0.009 0.000 0.985 120 T CB 1.301 70.115 68.868 -0.089 0.000 1.926 120 T HN 0.715 nan 8.240 nan 0.000 0.456 121 S N 2.194 117.703 115.700 -0.319 0.000 4.139 121 S HA 0.418 4.888 4.470 -0.001 0.000 0.215 121 S C -0.592 173.461 174.600 -0.911 0.000 1.390 121 S CA -0.535 56.958 58.200 -1.178 0.000 0.885 121 S CB -0.998 61.461 63.200 -1.234 0.000 1.560 121 S HN 0.473 nan 8.310 nan 0.000 0.449 122 F N 2.969 122.536 119.950 -0.638 0.000 2.332 122 F HA 0.482 5.008 4.527 -0.001 0.000 0.368 122 F C 0.016 175.694 175.800 -0.203 0.000 1.110 122 F CA -1.848 56.028 58.000 -0.207 0.000 1.087 122 F CB 0.716 39.780 39.000 0.107 0.000 1.235 122 F HN 0.310 nan 8.300 nan 0.000 0.470 123 S N 6.847 122.521 115.700 -0.043 0.000 2.531 123 S HA 0.365 4.835 4.470 -0.001 0.000 0.279 123 S C 0.327 174.591 174.600 -0.561 0.000 1.305 123 S CA -0.357 57.739 58.200 -0.174 0.000 1.058 123 S CB 0.285 63.412 63.200 -0.122 0.000 0.899 123 S HN 0.450 nan 8.310 nan 0.000 0.493 124 I N 4.648 124.772 120.570 -0.744 0.000 2.471 124 I HA 0.191 4.361 4.170 -0.001 0.000 0.286 124 I C 0.281 176.056 176.117 -0.570 0.000 1.079 124 I CA -0.247 60.369 61.300 -1.140 0.000 1.398 124 I CB 0.195 37.640 38.000 -0.924 0.000 1.403 124 I HN 0.660 nan 8.210 nan 0.000 0.530 125 N N 2.645 121.080 118.700 -0.442 0.000 2.525 125 N HA 0.294 5.033 4.740 -0.001 0.000 0.270 125 N C -0.099 175.364 175.510 -0.079 0.000 1.321 125 N CA -0.925 52.021 53.050 -0.173 0.000 0.797 125 N CB 1.211 39.658 38.487 -0.065 0.000 1.529 125 N HN 0.252 nan 8.380 nan 0.000 0.491 126 S N -0.363 115.327 115.700 -0.018 0.000 2.370 126 S HA -0.118 4.351 4.470 -0.001 0.000 0.226 126 S C 1.740 176.377 174.600 0.061 0.000 1.033 126 S CA 1.581 59.791 58.200 0.016 0.000 1.011 126 S CB -0.722 62.492 63.200 0.023 0.000 0.852 126 S HN 0.749 nan 8.310 nan 0.000 0.457 127 A N 1.719 124.608 122.820 0.115 0.000 1.898 127 A HA -0.083 4.237 4.320 -0.001 0.000 0.216 127 A C 2.149 179.827 177.584 0.156 0.000 1.181 127 A CA 1.237 53.405 52.037 0.219 0.000 0.620 127 A CB -0.427 18.783 19.000 0.350 0.000 0.819 127 A HN 0.421 nan 8.150 nan 0.000 0.442 128 R N -0.382 120.158 120.500 0.066 0.000 2.092 128 R HA -0.035 4.304 4.340 -0.001 0.000 0.231 128 R C 2.344 178.620 176.300 -0.040 0.000 1.119 128 R CA 1.385 57.387 56.100 -0.165 0.000 0.970 128 R CB -0.356 29.975 30.300 0.052 0.000 0.864 128 R HN 0.446 nan 8.270 nan 0.000 0.440 129 S N 1.046 116.815 115.700 0.115 0.000 2.469 129 S HA -0.130 4.340 4.470 -0.001 0.000 0.238 129 S C 1.653 176.262 174.600 0.015 0.000 0.998 129 S CA 1.012 59.290 58.200 0.131 0.000 0.957 129 S CB -0.037 63.225 63.200 0.102 0.000 0.764 129 S HN 0.373 nan 8.310 nan 0.000 0.514 130 Q N 0.178 119.977 119.800 -0.002 0.000 2.311 130 Q HA -0.015 4.325 4.340 -0.001 0.000 0.203 130 Q C 2.057 178.026 176.000 -0.051 0.000 0.954 130 Q CA 1.288 57.089 55.803 -0.003 0.000 0.885 130 Q CB 0.023 28.788 28.738 0.046 0.000 0.963 130 Q HN 0.663 nan 8.270 nan 0.000 0.471 131 V N -3.728 116.096 119.914 -0.149 0.000 3.635 131 V HA 0.216 4.336 4.120 -0.001 0.000 0.266 131 V C 0.678 176.626 176.094 -0.244 0.000 1.316 131 V CA -0.210 61.965 62.300 -0.207 0.000 1.060 131 V CB 0.423 32.031 31.823 -0.358 0.000 0.820 131 V HN 0.043 nan 8.190 nan 0.000 0.447 132 V N -3.316 116.424 119.914 -0.290 0.000 3.160 132 V HA 0.669 4.789 4.120 -0.001 0.000 0.310 132 V C -1.323 174.553 176.094 -0.364 0.000 1.181 132 V CA -0.707 61.390 62.300 -0.338 0.000 1.047 132 V CB 2.069 33.618 31.823 -0.457 0.000 1.068 132 V HN 0.174 nan 8.190 nan 0.000 0.441 133 D N 0.527 120.707 120.400 -0.367 0.000 2.193 133 D HA 0.590 5.229 4.640 -0.001 0.000 0.249 133 D C -1.483 174.512 176.300 -0.509 0.000 1.034 133 D CA 0.184 54.014 54.000 -0.283 0.000 0.902 133 D CB 1.902 42.617 40.800 -0.143 0.000 1.182 133 D HN 0.464 nan 8.370 nan 0.000 0.436 134 F N 0.011 119.910 119.950 -0.085 0.000 2.546 134 F HA 0.193 4.720 4.527 -0.000 0.000 0.320 134 F C 1.181 176.970 175.800 -0.018 0.000 1.076 134 F CA -0.811 57.143 58.000 -0.077 0.000 0.928 134 F CB 1.685 40.599 39.000 -0.143 0.000 1.189 134 F HN 0.116 nan 8.300 nan 0.000 0.465 135 T N -1.203 113.489 114.554 0.230 0.000 2.726 135 T HA 0.285 4.635 4.350 -0.001 0.000 0.294 135 T C 0.347 175.145 174.700 0.163 0.000 1.013 135 T CA -0.900 61.309 62.100 0.182 0.000 0.996 135 T CB 0.526 69.525 68.868 0.220 0.000 1.016 135 T HN 0.494 nan 8.240 nan 0.000 0.529 136 S N 3.112 118.889 115.700 0.128 0.000 2.563 136 S HA 0.230 4.700 4.470 -0.001 0.000 0.284 136 S C -2.014 172.661 174.600 0.125 0.000 1.331 136 S CA -0.753 57.502 58.200 0.093 0.000 1.047 136 S CB -0.217 63.033 63.200 0.084 0.000 0.859 136 S HN 0.707 nan 8.310 nan 0.000 0.514 137 P HA 0.140 nan 4.420 nan 0.000 0.275 137 P C 0.110 177.489 177.300 0.131 0.000 1.228 137 P CA -0.359 62.737 63.100 -0.006 0.000 0.786 137 P CB 0.310 31.928 31.700 -0.137 0.000 0.927 138 F N 0.176 120.268 119.950 0.237 0.000 2.746 138 F HA 0.525 5.052 4.527 -0.001 0.000 0.297 138 F C 0.012 176.062 175.800 0.417 0.000 1.113 138 F CA -0.476 57.725 58.000 0.334 0.000 1.367 138 F CB -0.005 39.250 39.000 0.426 0.000 1.111 138 F HN 0.063 nan 8.300 nan 0.000 0.590 139 F N 0.283 120.103 119.950 -0.217 0.000 2.668 139 F HA 0.629 5.155 4.527 -0.001 0.000 0.309 139 F C -1.121 174.419 175.800 -0.433 0.000 1.117 139 F CA -1.437 56.446 58.000 -0.195 0.000 0.951 139 F CB 1.782 40.706 39.000 -0.126 0.000 1.323 139 F HN -0.210 nan 8.300 nan 0.000 0.451 140 S N 2.304 117.341 115.700 -1.104 0.000 2.547 140 S HA 0.750 5.219 4.470 -0.001 0.000 0.281 140 S C -1.378 172.632 174.600 -0.984 0.000 1.118 140 S CA -0.230 57.462 58.200 -0.845 0.000 0.947 140 S CB 1.697 64.570 63.200 -0.545 0.000 1.053 140 S HN 0.958 nan 8.310 nan 0.000 0.482 141 T N 1.991 116.125 114.554 -0.700 0.000 2.933 141 T HA 0.577 4.926 4.350 -0.001 0.000 0.305 141 T C -0.395 174.075 174.700 -0.383 0.000 1.092 141 T CA -0.396 61.411 62.100 -0.489 0.000 1.008 141 T CB 1.678 70.341 68.868 -0.343 0.000 1.102 141 T HN 0.688 nan 8.240 nan 0.000 0.469 142 S N 2.852 118.359 115.700 -0.321 0.000 2.600 142 S HA 0.588 5.057 4.470 -0.001 0.000 0.265 142 S C 0.203 174.548 174.600 -0.425 0.000 1.325 142 S CA -0.615 57.370 58.200 -0.359 0.000 1.002 142 S CB -0.025 63.001 63.200 -0.291 0.000 0.921 142 S HN 0.596 nan 8.310 nan 0.000 0.554 143 L N 1.978 122.787 121.223 -0.691 0.000 2.439 143 L HA 0.581 4.921 4.340 -0.001 0.000 0.261 143 L C 0.996 177.446 176.870 -0.701 0.000 1.153 143 L CA -0.324 54.060 54.840 -0.761 0.000 0.808 143 L CB 0.737 42.125 42.059 -1.118 0.000 1.126 143 L HN 0.811 nan 8.230 nan 0.000 0.460 144 G N 1.478 110.069 108.800 -0.347 0.000 2.733 144 G HA2 0.745 4.704 3.960 -0.001 0.000 0.288 144 G HA3 0.745 4.704 3.960 -0.001 0.000 0.288 144 G C -1.339 173.577 174.900 0.026 0.000 1.373 144 G CA -0.545 44.492 45.100 -0.104 0.000 0.895 144 G HN 0.427 nan 8.290 nan 0.000 0.479 145 I N 0.864 121.490 120.570 0.094 0.000 2.468 145 I HA 0.368 4.538 4.170 -0.001 0.000 0.285 145 I C -0.291 175.880 176.117 0.091 0.000 1.039 145 I CA -0.442 60.917 61.300 0.098 0.000 1.074 145 I CB 2.144 40.217 38.000 0.122 0.000 1.228 145 I HN 0.346 nan 8.210 nan 0.000 0.436 146 M N 8.113 127.780 119.600 0.112 0.000 2.404 146 M HA 0.763 5.243 4.480 -0.001 0.000 0.338 146 M C -1.164 175.226 176.300 0.149 0.000 1.150 146 M CA -0.520 54.868 55.300 0.147 0.000 1.016 146 M CB 1.860 34.592 32.600 0.220 0.000 1.672 146 M HN 0.505 nan 8.290 nan 0.000 0.448 147 V N 1.577 121.558 119.914 0.111 0.000 3.160 147 V HA 0.684 4.803 4.120 -0.001 0.000 0.310 147 V C -0.627 175.506 176.094 0.065 0.000 1.181 147 V CA -1.269 61.082 62.300 0.085 0.000 1.047 147 V CB 1.846 33.716 31.823 0.079 0.000 1.068 147 V HN 0.875 nan 8.190 nan 0.000 0.441 148 R N 1.684 122.211 120.500 0.045 0.000 2.594 148 R HA 0.396 4.736 4.340 -0.001 0.000 0.272 148 R C 0.438 176.759 176.300 0.036 0.000 1.074 148 R CA 0.400 56.520 56.100 0.033 0.000 1.105 148 R CB 1.122 31.433 30.300 0.018 0.000 1.008 148 R HN 1.111 nan 8.270 nan 0.000 0.472 149 T N -0.466 114.107 114.554 0.031 0.000 2.856 149 T HA 0.127 4.476 4.350 -0.001 0.000 0.306 149 T C 0.350 175.066 174.700 0.028 0.000 1.062 149 T CA -0.562 61.557 62.100 0.030 0.000 1.083 149 T CB 0.477 69.360 68.868 0.026 0.000 0.984 149 T HN 0.652 nan 8.240 nan 0.000 0.542 150 R N 0.229 120.746 120.500 0.028 0.000 3.423 150 R HA -0.144 4.196 4.340 -0.001 0.000 0.271 150 R C 0.673 176.991 176.300 0.029 0.000 1.093 150 R CA 0.563 56.678 56.100 0.025 0.000 0.730 150 R CB -2.167 28.145 30.300 0.020 0.000 1.190 150 R HN 1.129 nan 8.270 nan 0.000 0.437 151 G N -1.243 107.579 108.800 0.037 0.000 3.535 151 G HA2 0.134 4.094 3.960 -0.001 0.000 0.169 151 G HA3 0.134 4.094 3.960 -0.001 0.000 0.169 151 G C -0.513 174.425 174.900 0.062 0.000 1.241 151 G CA -0.101 45.027 45.100 0.047 0.000 1.334 151 G HN 0.090 nan 8.290 nan 0.000 0.717 152 T N 2.292 116.899 114.554 0.088 0.000 2.905 152 T HA 0.366 4.715 4.350 -0.001 0.000 0.299 152 T C -0.495 174.257 174.700 0.085 0.000 1.024 152 T CA 0.922 63.097 62.100 0.126 0.000 1.151 152 T CB 0.390 69.371 68.868 0.189 0.000 0.987 152 T HN 0.342 nan 8.240 nan 0.000 0.535 153 E N 2.627 122.865 120.200 0.063 0.000 2.210 153 E HA 0.598 4.948 4.350 -0.001 0.000 0.266 153 E C -0.844 175.766 176.600 0.017 0.000 0.883 153 E CA -0.672 55.749 56.400 0.036 0.000 0.761 153 E CB 1.865 31.577 29.700 0.020 0.000 1.156 153 E HN 0.410 nan 8.360 nan 0.000 0.412 154 L N 1.349 122.580 121.223 0.013 0.000 2.388 154 L HA 0.280 4.620 4.340 -0.001 0.000 0.264 154 L C 1.011 177.874 176.870 -0.012 0.000 0.998 154 L CA -0.536 54.294 54.840 -0.016 0.000 0.817 154 L CB 2.103 44.150 42.059 -0.020 0.000 1.338 154 L HN 0.629 nan 8.230 nan 0.000 0.414 155 S N -0.018 115.665 115.700 -0.027 0.000 2.496 155 S HA 0.451 4.921 4.470 -0.001 0.000 0.224 155 S C 0.696 175.294 174.600 -0.002 0.000 0.996 155 S CA 0.372 58.568 58.200 -0.008 0.000 0.927 155 S CB 0.233 63.428 63.200 -0.009 0.000 0.774 155 S HN 1.111 nan 8.310 nan 0.000 0.524 156 G N 0.669 109.441 108.800 -0.046 0.000 2.325 156 G HA2 0.129 4.089 3.960 -0.001 0.000 0.285 156 G HA3 0.129 4.089 3.960 -0.001 0.000 0.285 156 G C -0.118 174.599 174.900 -0.305 0.000 1.303 156 G CA -0.330 44.710 45.100 -0.100 0.000 0.970 156 G HN 0.286 nan 8.290 nan 0.000 0.490 157 I N 0.801 120.979 120.570 -0.653 0.000 2.756 157 I HA 0.079 4.249 4.170 -0.001 0.000 0.262 157 I C 1.851 177.577 176.117 -0.651 0.000 1.225 157 I CA 1.291 62.053 61.300 -0.897 0.000 1.472 157 I CB -0.272 36.845 38.000 -1.472 0.000 1.094 157 I HN 0.520 nan 8.210 nan 0.000 0.454 158 H N -0.585 118.356 119.070 -0.215 0.000 2.539 158 H HA 0.147 4.702 4.556 -0.001 0.000 0.269 158 H C 0.352 175.609 175.328 -0.119 0.000 0.980 158 H CA -0.068 55.886 56.048 -0.157 0.000 1.152 158 H CB -0.351 29.331 29.762 -0.133 0.000 1.407 158 H HN 0.276 nan 8.280 nan 0.000 0.564 159 D N 2.152 122.528 120.400 -0.041 0.000 2.417 159 D HA -0.015 4.625 4.640 -0.001 0.000 0.250 159 D C -1.578 174.715 176.300 -0.011 0.000 1.166 159 D CA -1.584 52.385 54.000 -0.053 0.000 0.881 159 D CB 1.806 42.535 40.800 -0.117 0.000 1.164 159 D HN 0.075 nan 8.370 nan 0.000 0.467 160 P HA -0.133 nan 4.420 nan 0.000 0.220 160 P C 0.957 178.223 177.300 -0.057 0.000 1.144 160 P CA 1.196 64.314 63.100 0.031 0.000 0.800 160 P CB 0.284 31.997 31.700 0.021 0.000 0.772 161 K N -0.831 119.453 120.400 -0.193 0.000 2.211 161 K HA -0.087 4.233 4.320 -0.001 0.000 0.204 161 K C 1.823 178.138 176.600 -0.475 0.000 1.047 161 K CA 1.037 57.075 56.287 -0.414 0.000 0.935 161 K CB -0.437 31.733 32.500 -0.549 0.000 0.728 161 K HN 0.226 nan 8.250 nan 0.000 0.452 162 L N -0.577 120.392 121.223 -0.423 0.000 2.202 162 L HA -0.059 4.281 4.340 -0.001 0.000 0.205 162 L C 2.210 178.809 176.870 -0.451 0.000 1.083 162 L CA 0.719 55.139 54.840 -0.699 0.000 0.790 162 L CB -0.360 41.167 42.059 -0.885 0.000 0.942 162 L HN 0.284 nan 8.230 nan 0.000 0.452 163 H N -1.045 117.839 119.070 -0.311 0.000 2.436 163 H HA 0.091 4.646 4.556 -0.001 0.000 0.294 163 H C 0.300 175.242 175.328 -0.643 0.000 1.048 163 H CA 0.835 56.648 56.048 -0.392 0.000 1.353 163 H CB 0.494 29.980 29.762 -0.460 0.000 1.414 163 H HN 0.333 nan 8.280 nan 0.000 0.536 164 H N 0.500 119.612 119.070 0.070 0.000 2.380 164 H HA 0.208 4.763 4.556 -0.001 0.000 0.231 164 H C -2.384 172.897 175.328 -0.079 0.000 1.415 164 H CA -1.786 54.275 56.048 0.021 0.000 1.433 164 H CB 0.813 30.598 29.762 0.039 0.000 1.544 164 H HN 0.255 nan 8.280 nan 0.000 0.503 165 P HA -0.020 nan 4.420 nan 0.000 0.268 165 P C 0.639 177.929 177.300 -0.016 0.000 1.205 165 P CA 0.062 63.124 63.100 -0.063 0.000 0.771 165 P CB 1.109 32.877 31.700 0.113 0.000 0.858 166 S N 1.677 117.347 115.700 -0.049 0.000 2.624 166 S HA 0.077 4.547 4.470 -0.001 0.000 0.263 166 S C 0.301 174.952 174.600 0.085 0.000 1.287 166 S CA -0.714 57.492 58.200 0.010 0.000 0.990 166 S CB 0.242 63.427 63.200 -0.024 0.000 0.950 166 S HN 0.576 nan 8.310 nan 0.000 0.561 167 Q N 0.052 119.893 119.800 0.068 0.000 2.269 167 Q HA 0.328 4.668 4.340 -0.001 0.000 0.300 167 Q C 1.350 177.407 176.000 0.095 0.000 1.070 167 Q CA 1.159 57.006 55.803 0.074 0.000 0.957 167 Q CB -0.508 28.263 28.738 0.054 0.000 1.131 167 Q HN 1.370 nan 8.270 nan 0.000 0.377 168 G N 3.657 112.509 108.800 0.088 0.000 2.205 168 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.261 168 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.261 168 G C -0.248 174.693 174.900 0.069 0.000 0.980 168 G CA 0.097 45.237 45.100 0.065 0.000 0.632 168 G HN 0.649 nan 8.290 nan 0.000 0.533 169 F N 2.705 122.639 119.950 -0.025 0.000 2.420 169 F HA 0.706 5.233 4.527 -0.000 0.000 0.352 169 F C 0.764 176.532 175.800 -0.052 0.000 1.108 169 F CA -0.631 57.357 58.000 -0.020 0.000 1.162 169 F CB 0.558 39.561 39.000 0.005 0.000 1.118 169 F HN 0.097 nan 8.300 nan 0.000 0.510 170 R N 6.915 127.094 120.500 -0.534 0.000 2.621 170 R HA 0.604 4.944 4.340 -0.001 0.000 0.292 170 R C -1.534 174.557 176.300 -0.349 0.000 0.969 170 R CA -0.820 54.953 56.100 -0.546 0.000 0.887 170 R CB 1.968 31.803 30.300 -0.775 0.000 1.180 170 R HN 0.680 nan 8.270 nan 0.000 0.450 171 F N -1.329 118.464 119.950 -0.261 0.000 2.626 171 F HA 0.917 5.444 4.527 0.000 0.000 0.311 171 F C -0.371 175.488 175.800 0.098 0.000 1.088 171 F CA -1.017 56.942 58.000 -0.068 0.000 0.949 171 F CB 1.963 40.969 39.000 0.010 0.000 1.322 171 F HN 0.615 nan 8.300 nan 0.000 0.461 172 G N -0.311 108.635 108.800 0.243 0.000 2.645 172 G HA2 0.563 4.522 3.960 -0.001 0.000 0.292 172 G HA3 0.563 4.522 3.960 -0.001 0.000 0.292 172 G C -1.962 173.139 174.900 0.335 0.000 1.415 172 G CA -0.306 44.921 45.100 0.212 0.000 0.785 172 G HN 0.951 nan 8.290 nan 0.000 0.483 173 T N -1.977 112.742 114.554 0.275 0.000 2.626 173 T HA 0.603 4.952 4.350 -0.001 0.000 0.279 173 T C -1.018 173.846 174.700 0.273 0.000 0.983 173 T CA -0.288 61.938 62.100 0.212 0.000 1.059 173 T CB 1.410 70.378 68.868 0.167 0.000 1.396 173 T HN 0.642 nan 8.240 nan 0.000 0.519 174 V N 2.704 122.745 119.914 0.211 0.000 2.432 174 V HA 0.339 4.459 4.120 -0.001 0.000 0.275 174 V C -0.109 176.114 176.094 0.215 0.000 1.043 174 V CA -0.913 61.484 62.300 0.161 0.000 0.925 174 V CB 0.787 32.742 31.823 0.220 0.000 0.985 174 V HN 0.657 nan 8.190 nan 0.000 0.466 175 W N 3.388 124.775 121.300 0.145 0.000 2.257 175 W HA 0.176 4.836 4.660 -0.000 0.000 0.337 175 W C 1.221 177.821 176.519 0.136 0.000 1.321 175 W CA -0.314 57.099 57.345 0.114 0.000 1.267 175 W CB -0.766 28.729 29.460 0.059 0.000 1.187 175 W HN 0.862 nan 8.180 nan 0.000 0.565 176 E N -0.546 119.871 120.200 0.362 0.000 3.070 176 E HA -0.203 4.147 4.350 -0.001 0.000 0.285 176 E C 0.288 177.076 176.600 0.314 0.000 0.972 176 E CA 0.788 57.355 56.400 0.278 0.000 0.915 176 E CB -1.628 28.212 29.700 0.233 0.000 1.466 176 E HN 0.352 nan 8.360 nan 0.000 0.432 177 S N -1.385 114.493 115.700 0.297 0.000 2.687 177 S HA 0.465 4.935 4.470 -0.001 0.000 0.283 177 S C 1.023 175.728 174.600 0.175 0.000 1.170 177 S CA -0.162 58.184 58.200 0.242 0.000 1.008 177 S CB 2.034 65.345 63.200 0.186 0.000 1.026 177 S HN 0.093 nan 8.310 nan 0.000 0.541 178 S N 0.651 116.402 115.700 0.086 0.000 2.423 178 S HA -0.046 4.423 4.470 -0.001 0.000 0.231 178 S C 1.987 176.650 174.600 0.105 0.000 1.014 178 S CA 1.114 59.365 58.200 0.085 0.000 0.965 178 S CB -1.130 62.069 63.200 -0.002 0.000 0.785 178 S HN 0.915 nan 8.310 nan 0.000 0.495 179 A N 1.003 123.868 122.820 0.075 0.000 1.902 179 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 179 A C 2.039 179.764 177.584 0.234 0.000 1.181 179 A CA 1.732 53.844 52.037 0.124 0.000 0.623 179 A CB -0.792 18.234 19.000 0.042 0.000 0.818 179 A HN 0.711 nan 8.150 nan 0.000 0.443 180 E N -0.203 120.127 120.200 0.217 0.000 2.077 180 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 180 E C 2.172 178.884 176.600 0.186 0.000 0.989 180 E CA 0.998 57.554 56.400 0.260 0.000 0.800 180 E CB -0.247 29.623 29.700 0.284 0.000 0.746 180 E HN 0.538 nan 8.360 nan 0.000 0.452 181 A N 0.340 123.253 122.820 0.156 0.000 1.902 181 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 181 A C 2.043 179.673 177.584 0.076 0.000 1.181 181 A CA 1.586 53.675 52.037 0.087 0.000 0.623 181 A CB -0.918 18.160 19.000 0.130 0.000 0.818 181 A HN 0.594 nan 8.150 nan 0.000 0.443 182 Y N 0.584 120.909 120.300 0.041 0.000 2.163 182 Y HA -0.174 4.376 4.550 -0.001 0.000 0.288 182 Y C 2.011 177.940 175.900 0.048 0.000 1.136 182 Y CA 1.620 59.743 58.100 0.038 0.000 1.147 182 Y CB -0.094 38.414 38.460 0.079 0.000 0.987 182 Y HN 0.232 nan 8.280 nan 0.000 0.509 183 I N 0.869 121.527 120.570 0.146 0.000 2.252 183 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 183 I C 2.377 178.474 176.117 -0.034 0.000 1.102 183 I CA 1.614 62.994 61.300 0.134 0.000 1.385 183 I CB -1.200 37.018 38.000 0.364 0.000 1.064 183 I HN 0.287 nan 8.210 nan 0.000 0.414 184 K N 1.226 121.518 120.400 -0.179 0.000 2.057 184 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 184 K C 2.166 178.598 176.600 -0.279 0.000 1.049 184 K CA 1.633 57.640 56.287 -0.467 0.000 0.931 184 K CB 0.035 32.069 32.500 -0.777 0.000 0.714 184 K HN 0.251 nan 8.250 nan 0.000 0.440 185 A N -0.036 122.629 122.820 -0.258 0.000 1.930 185 A HA -0.036 4.283 4.320 -0.001 0.000 0.215 185 A C 2.010 179.388 177.584 -0.343 0.000 1.176 185 A CA 1.627 53.516 52.037 -0.246 0.000 0.632 185 A CB -0.177 18.708 19.000 -0.192 0.000 0.819 185 A HN 0.321 nan 8.150 nan 0.000 0.445 186 S N -1.297 114.063 115.700 -0.566 0.000 2.427 186 S HA 0.226 4.695 4.470 -0.001 0.000 0.224 186 S C -0.113 173.938 174.600 -0.915 0.000 1.047 186 S CA 0.371 58.030 58.200 -0.902 0.000 0.953 186 S CB -0.079 62.194 63.200 -1.545 0.000 0.824 186 S HN 0.428 nan 8.310 nan 0.000 0.502 187 F N 0.967 120.852 119.950 -0.108 0.000 2.584 187 F HA 0.429 4.956 4.527 -0.000 0.000 0.328 187 F C -2.418 173.398 175.800 0.026 0.000 1.407 187 F CA -2.548 55.455 58.000 0.003 0.000 1.145 187 F CB 0.788 39.814 39.000 0.043 0.000 1.440 187 F HN -0.044 nan 8.300 nan 0.000 0.580 188 P HA -0.199 nan 4.420 nan 0.000 0.216 188 P C 1.332 178.699 177.300 0.112 0.000 1.150 188 P CA 1.717 64.869 63.100 0.088 0.000 0.843 188 P CB 0.333 32.051 31.700 0.029 0.000 0.787 189 E N -0.994 119.267 120.200 0.101 0.000 2.106 189 E HA -0.163 4.187 4.350 -0.001 0.000 0.192 189 E C 2.010 178.558 176.600 -0.086 0.000 0.984 189 E CA 0.937 57.338 56.400 0.002 0.000 0.806 189 E CB -0.576 29.154 29.700 0.050 0.000 0.750 189 E HN 0.282 nan 8.360 nan 0.000 0.458 190 M N 0.585 120.259 119.600 0.122 0.000 2.117 190 M HA -0.220 4.259 4.480 -0.001 0.000 0.262 190 M C 2.313 178.732 176.300 0.198 0.000 1.065 190 M CA 1.796 57.239 55.300 0.239 0.000 1.114 190 M CB -0.198 32.484 32.600 0.138 0.000 1.361 190 M HN 0.099 nan 8.290 nan 0.000 0.408 191 H N 0.328 119.450 119.070 0.088 0.000 2.387 191 H HA -0.050 4.506 4.556 -0.001 0.000 0.299 191 H C 1.826 177.144 175.328 -0.017 0.000 1.099 191 H CA 2.251 58.334 56.048 0.057 0.000 1.315 191 H CB -0.166 29.630 29.762 0.057 0.000 1.380 191 H HN 0.516 nan 8.280 nan 0.000 0.513 192 A N -0.153 122.600 122.820 -0.112 0.000 1.940 192 A HA -0.243 4.076 4.320 -0.001 0.000 0.219 192 A C 2.014 179.465 177.584 -0.222 0.000 1.176 192 A CA 1.975 53.885 52.037 -0.211 0.000 0.631 192 A CB -0.905 17.964 19.000 -0.219 0.000 0.814 192 A HN 0.748 nan 8.150 nan 0.000 0.446 193 H N -1.000 118.021 119.070 -0.083 0.000 2.326 193 H HA 0.018 4.574 4.556 -0.000 0.000 0.301 193 H C 2.134 177.341 175.328 -0.200 0.000 1.081 193 H CA 1.648 57.629 56.048 -0.113 0.000 1.334 193 H CB -0.212 29.478 29.762 -0.120 0.000 1.385 193 H HN 0.414 nan 8.280 nan 0.000 0.504 194 M N 0.258 119.751 119.600 -0.180 0.000 2.358 194 M HA -0.138 4.342 4.480 -0.001 0.000 0.264 194 M C 1.994 178.217 176.300 -0.128 0.000 1.064 194 M CA 1.135 56.317 55.300 -0.196 0.000 1.093 194 M CB -0.120 32.407 32.600 -0.122 0.000 1.401 194 M HN 0.204 nan 8.290 nan 0.000 0.440 195 R N 0.151 120.519 120.500 -0.220 0.000 2.154 195 R HA -0.146 4.194 4.340 -0.001 0.000 0.248 195 R C 1.931 178.145 176.300 -0.143 0.000 1.155 195 R CA 1.295 57.282 56.100 -0.189 0.000 0.979 195 R CB -0.294 29.871 30.300 -0.224 0.000 0.869 195 R HN 0.414 nan 8.270 nan 0.000 0.452 196 R N -0.780 119.540 120.500 -0.299 0.000 2.317 196 R HA 0.038 4.378 4.340 -0.001 0.000 0.208 196 R C 0.414 176.372 176.300 -0.570 0.000 0.914 196 R CA 0.438 56.249 56.100 -0.482 0.000 1.060 196 R CB 0.463 30.323 30.300 -0.734 0.000 1.015 196 R HN 0.394 nan 8.270 nan 0.000 0.498 197 H N -1.845 117.232 119.070 0.010 0.000 3.230 197 H HA 0.282 4.838 4.556 -0.000 0.000 0.259 197 H C 0.111 175.441 175.328 0.003 0.000 1.195 197 H CA -0.253 55.785 56.048 -0.016 0.000 1.112 197 H CB 0.891 30.595 29.762 -0.096 0.000 1.638 197 H HN -0.089 nan 8.280 nan 0.000 0.624 198 S N 0.644 116.430 115.700 0.145 0.000 2.686 198 S HA 0.712 5.182 4.470 -0.001 0.000 0.270 198 S C 0.471 174.832 174.600 -0.397 0.000 1.194 198 S CA -0.327 57.886 58.200 0.021 0.000 0.990 198 S CB 1.672 64.974 63.200 0.170 0.000 1.029 198 S HN 0.460 nan 8.310 nan 0.000 0.560 199 A N 1.112 123.481 122.820 -0.752 0.000 2.454 199 A HA 0.726 5.045 4.320 -0.001 0.000 0.302 199 A C -2.371 174.438 177.584 -1.292 0.000 1.079 199 A CA -1.581 49.853 52.037 -1.004 0.000 0.731 199 A CB 1.029 19.760 19.000 -0.448 0.000 1.299 199 A HN 0.511 nan 8.150 nan 0.000 0.413 200 P HA 0.031 nan 4.420 nan 0.000 0.229 200 P C 0.512 177.684 177.300 -0.212 0.000 1.160 200 P CA 1.547 64.281 63.100 -0.610 0.000 0.777 200 P CB 0.117 31.548 31.700 -0.448 0.000 0.814 201 T N -6.291 108.172 114.554 -0.152 0.000 2.843 201 T HA 0.334 4.684 4.350 -0.001 0.000 0.302 201 T C 0.912 175.672 174.700 0.099 0.000 1.232 201 T CA -0.373 61.752 62.100 0.043 0.000 1.009 201 T CB 0.956 69.886 68.868 0.104 0.000 1.254 201 T HN -0.318 nan 8.240 nan 0.000 0.504 202 T N 1.936 116.584 114.554 0.157 0.000 2.652 202 T HA 0.012 4.362 4.350 -0.001 0.000 0.267 202 T C -1.050 173.693 174.700 0.073 0.000 1.039 202 T CA 2.026 64.276 62.100 0.250 0.000 1.153 202 T CB -1.459 67.555 68.868 0.244 0.000 0.863 202 T HN 0.537 nan 8.240 nan 0.000 0.428 203 P HA -0.070 nan 4.420 nan 0.000 0.216 203 P C 0.954 178.142 177.300 -0.186 0.000 1.150 203 P CA 1.208 64.248 63.100 -0.100 0.000 0.837 203 P CB -0.095 31.519 31.700 -0.144 0.000 0.786 204 H N -1.164 117.786 119.070 -0.199 0.000 2.352 204 H HA -0.064 4.492 4.556 -0.001 0.000 0.299 204 H C 2.207 177.302 175.328 -0.389 0.000 1.097 204 H CA 2.104 58.003 56.048 -0.249 0.000 1.311 204 H CB -0.932 28.676 29.762 -0.256 0.000 1.377 204 H HN 0.125 nan 8.280 nan 0.000 0.504 205 G N -0.364 108.136 108.800 -0.500 0.000 2.403 205 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.216 205 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.216 205 G C 1.803 176.048 174.900 -1.091 0.000 1.154 205 G CA 0.935 45.341 45.100 -1.156 0.000 0.784 205 G HN 0.276 nan 8.290 nan 0.000 0.538 206 V N 1.646 121.098 119.914 -0.769 0.000 2.343 206 V HA -0.161 3.959 4.120 -0.001 0.000 0.247 206 V C 3.320 179.285 176.094 -0.215 0.000 1.051 206 V CA 1.985 64.097 62.300 -0.312 0.000 1.036 206 V CB -0.816 30.958 31.823 -0.081 0.000 0.654 206 V HN 0.460 nan 8.190 nan 0.000 0.451 207 A N -0.601 122.090 122.820 -0.216 0.000 1.972 207 A HA -0.231 4.089 4.320 -0.001 0.000 0.219 207 A C 2.204 179.706 177.584 -0.136 0.000 1.169 207 A CA 2.088 54.033 52.037 -0.152 0.000 0.635 207 A CB -0.516 18.387 19.000 -0.163 0.000 0.810 207 A HN 0.527 nan 8.150 nan 0.000 0.446 208 M N -0.643 118.849 119.600 -0.179 0.000 2.279 208 M HA -0.063 4.416 4.480 -0.001 0.000 0.264 208 M C 1.750 177.986 176.300 -0.106 0.000 1.062 208 M CA 1.034 56.254 55.300 -0.134 0.000 1.099 208 M CB -0.415 32.093 32.600 -0.154 0.000 1.394 208 M HN 0.354 nan 8.290 nan 0.000 0.426 209 L N -0.495 120.662 121.223 -0.110 0.000 2.291 209 L HA -0.111 4.228 4.340 -0.001 0.000 0.214 209 L C 2.292 179.135 176.870 -0.046 0.000 1.120 209 L CA 1.342 56.145 54.840 -0.061 0.000 0.799 209 L CB -0.627 41.416 42.059 -0.027 0.000 0.925 209 L HN 0.444 nan 8.230 nan 0.000 0.446 210 T N -5.114 109.409 114.554 -0.052 0.000 3.040 210 T HA 0.143 4.493 4.350 -0.001 0.000 0.266 210 T C 0.858 175.537 174.700 -0.036 0.000 1.005 210 T CA 0.066 62.144 62.100 -0.036 0.000 0.906 210 T CB -0.001 68.847 68.868 -0.033 0.000 1.082 210 T HN 0.212 nan 8.240 nan 0.000 0.531 211 S N 1.213 116.887 115.700 -0.043 0.000 2.606 211 S HA 0.381 4.851 4.470 -0.001 0.000 0.257 211 S C -0.433 174.152 174.600 -0.025 0.000 1.327 211 S CA -0.555 57.624 58.200 -0.035 0.000 0.984 211 S CB 0.636 63.813 63.200 -0.038 0.000 0.941 211 S HN 0.276 nan 8.310 nan 0.000 0.576 212 D N 1.292 121.681 120.400 -0.018 0.000 2.454 212 D HA 0.556 5.196 4.640 -0.001 0.000 0.247 212 D C -2.349 173.946 176.300 -0.009 0.000 1.129 212 D CA -1.535 52.458 54.000 -0.013 0.000 0.877 212 D CB 0.638 41.433 40.800 -0.010 0.000 1.082 212 D HN 0.401 nan 8.370 nan 0.000 0.537 213 P HA 0.430 nan 4.420 nan 0.000 0.276 213 P C -2.688 174.600 177.300 -0.021 0.000 1.261 213 P CA -1.353 61.740 63.100 -0.012 0.000 0.800 213 P CB -0.105 31.590 31.700 -0.009 0.000 1.066 214 P HA 0.070 nan 4.420 nan 0.000 0.269 214 P C 0.421 177.692 177.300 -0.049 0.000 1.209 214 P CA 0.173 63.247 63.100 -0.042 0.000 0.776 214 P CB 0.423 32.094 31.700 -0.048 0.000 0.876 215 K N 1.301 121.668 120.400 -0.055 0.000 2.358 215 K HA 0.296 4.616 4.320 -0.001 0.000 0.200 215 K C 0.207 176.754 176.600 -0.088 0.000 1.030 215 K CA 0.274 56.532 56.287 -0.049 0.000 1.097 215 K CB 0.293 32.783 32.500 -0.017 0.000 0.862 215 K HN 0.446 nan 8.250 nan 0.000 0.534 216 L N 0.127 121.284 121.223 -0.110 0.000 2.409 216 L HA 0.305 4.645 4.340 -0.001 0.000 0.262 216 L C 0.331 177.096 176.870 -0.176 0.000 0.992 216 L CA -0.516 54.237 54.840 -0.146 0.000 0.817 216 L CB 2.196 44.214 42.059 -0.068 0.000 1.350 216 L HN -0.111 nan 8.230 nan 0.000 0.411 217 N N 0.510 119.022 118.700 -0.314 0.000 2.402 217 N HA 0.257 4.996 4.740 -0.001 0.000 0.174 217 N C -0.185 175.219 175.510 -0.176 0.000 1.027 217 N CA 0.366 53.203 53.050 -0.355 0.000 0.891 217 N CB 0.624 38.593 38.487 -0.865 0.000 1.016 217 N HN 0.606 nan 8.380 nan 0.000 0.439 218 A N -0.046 122.723 122.820 -0.085 0.000 2.572 218 A HA 0.642 4.961 4.320 -0.001 0.000 0.295 218 A C -2.009 175.730 177.584 0.258 0.000 1.072 218 A CA -0.521 51.577 52.037 0.101 0.000 0.691 218 A CB 1.104 20.171 19.000 0.111 0.000 1.291 218 A HN 0.076 nan 8.150 nan 0.000 0.404 219 F N 1.793 121.795 119.950 0.087 0.000 2.539 219 F HA 0.745 5.271 4.527 -0.001 0.000 0.318 219 F C -1.289 174.591 175.800 0.133 0.000 1.135 219 F CA -1.285 56.777 58.000 0.103 0.000 0.915 219 F CB 1.262 40.296 39.000 0.058 0.000 1.176 219 F HN 0.453 nan 8.300 nan 0.000 0.440 220 I N 7.752 128.103 120.570 -0.365 0.000 2.378 220 I HA 0.559 4.728 4.170 -0.001 0.000 0.291 220 I C -0.591 175.212 176.117 -0.523 0.000 0.992 220 I CA -0.543 60.596 61.300 -0.268 0.000 1.154 220 I CB 1.725 39.774 38.000 0.081 0.000 1.315 220 I HN 0.710 nan 8.210 nan 0.000 0.448 221 M N 4.572 123.925 119.600 -0.412 0.000 3.012 221 M HA 0.327 4.807 4.480 -0.001 0.000 0.272 221 M C -1.909 174.279 176.300 -0.188 0.000 1.187 221 M CA -0.578 54.532 55.300 -0.317 0.000 0.813 221 M CB 1.402 33.756 32.600 -0.410 0.000 1.626 221 M HN 0.319 nan 8.290 nan 0.000 0.507 222 D N 2.254 122.585 120.400 -0.116 0.000 2.658 222 D HA -0.013 4.626 4.640 -0.001 0.000 0.230 222 D C 0.591 176.878 176.300 -0.023 0.000 1.118 222 D CA 0.525 54.481 54.000 -0.073 0.000 0.848 222 D CB 0.508 41.340 40.800 0.053 0.000 1.160 222 D HN 0.545 nan 8.370 nan 0.000 0.497 223 K N 1.597 121.956 120.400 -0.068 0.000 2.147 223 K HA -0.177 4.142 4.320 -0.001 0.000 0.205 223 K C 1.854 178.531 176.600 0.128 0.000 1.049 223 K CA 1.135 57.420 56.287 -0.002 0.000 0.936 223 K CB 0.085 32.546 32.500 -0.064 0.000 0.722 223 K HN 0.480 nan 8.250 nan 0.000 0.446 224 S N 1.113 116.926 115.700 0.188 0.000 2.380 224 S HA -0.211 4.259 4.470 -0.001 0.000 0.229 224 S C 1.966 176.870 174.600 0.507 0.000 1.043 224 S CA 1.392 59.839 58.200 0.411 0.000 1.038 224 S CB -0.679 62.869 63.200 0.580 0.000 0.872 224 S HN 0.301 nan 8.310 nan 0.000 0.456 225 L N 0.611 122.060 121.223 0.377 0.000 2.095 225 L HA 0.085 4.425 4.340 -0.001 0.000 0.204 225 L C 2.698 179.761 176.870 0.322 0.000 1.080 225 L CA 0.892 55.938 54.840 0.344 0.000 0.759 225 L CB -0.642 41.563 42.059 0.243 0.000 0.914 225 L HN 0.286 nan 8.230 nan 0.000 0.439 226 L N -0.295 121.072 121.223 0.241 0.000 2.083 226 L HA -0.219 4.121 4.340 -0.001 0.000 0.209 226 L C 2.176 179.180 176.870 0.223 0.000 1.083 226 L CA 1.028 55.996 54.840 0.213 0.000 0.752 226 L CB -0.613 41.525 42.059 0.132 0.000 0.899 226 L HN 0.286 nan 8.230 nan 0.000 0.433 227 D N -0.899 119.655 120.400 0.257 0.000 2.144 227 D HA -0.213 4.427 4.640 -0.001 0.000 0.200 227 D C 1.899 178.385 176.300 0.309 0.000 0.978 227 D CA 1.086 55.241 54.000 0.257 0.000 0.833 227 D CB -0.147 40.812 40.800 0.267 0.000 0.961 227 D HN 0.295 nan 8.370 nan 0.000 0.470 228 Y N 1.984 122.465 120.300 0.302 0.000 2.181 228 Y HA -0.181 4.369 4.550 -0.001 0.000 0.288 228 Y C 2.087 178.076 175.900 0.148 0.000 1.146 228 Y CA 1.523 59.745 58.100 0.203 0.000 1.164 228 Y CB 0.110 38.611 38.460 0.068 0.000 0.982 228 Y HN -0.139 nan 8.280 nan 0.000 0.515 229 E N -0.441 119.857 120.200 0.163 0.000 2.106 229 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 229 E C 2.405 179.006 176.600 0.002 0.000 0.984 229 E CA 1.335 57.775 56.400 0.067 0.000 0.806 229 E CB -0.383 29.412 29.700 0.158 0.000 0.750 229 E HN 0.418 nan 8.360 nan 0.000 0.458 230 V N 1.902 121.847 119.914 0.051 0.000 2.343 230 V HA -0.270 3.850 4.120 -0.001 0.000 0.247 230 V C 2.690 178.778 176.094 -0.010 0.000 1.051 230 V CA 2.017 64.340 62.300 0.037 0.000 1.036 230 V CB -0.776 31.090 31.823 0.072 0.000 0.654 230 V HN 0.342 nan 8.190 nan 0.000 0.451 231 S N 1.355 117.029 115.700 -0.042 0.000 2.400 231 S HA -0.174 4.296 4.470 -0.001 0.000 0.232 231 S C 1.825 176.348 174.600 -0.127 0.000 1.025 231 S CA 1.893 60.049 58.200 -0.073 0.000 0.993 231 S CB -0.725 62.433 63.200 -0.071 0.000 0.808 231 S HN 0.785 nan 8.310 nan 0.000 0.478 232 I N -0.758 119.687 120.570 -0.208 0.000 3.883 232 I HA 0.354 4.524 4.170 -0.001 0.000 0.326 232 I C 0.149 176.226 176.117 -0.068 0.000 1.283 232 I CA -0.356 60.850 61.300 -0.157 0.000 1.161 232 I CB -0.504 37.365 38.000 -0.219 0.000 1.012 232 I HN -0.012 nan 8.210 nan 0.000 0.421 233 D N 2.435 122.807 120.400 -0.046 0.000 2.389 233 D HA 0.212 4.852 4.640 -0.001 0.000 0.263 233 D C 1.526 177.819 176.300 -0.011 0.000 1.255 233 D CA 0.468 54.458 54.000 -0.016 0.000 0.914 233 D CB 1.425 42.224 40.800 -0.003 0.000 1.116 233 D HN 0.360 nan 8.370 nan 0.000 0.502 234 A N 3.998 126.814 122.820 -0.007 0.000 2.172 234 A HA -0.111 4.208 4.320 -0.001 0.000 0.216 234 A C 1.312 178.895 177.584 -0.001 0.000 1.154 234 A CA 0.944 52.978 52.037 -0.004 0.000 0.701 234 A CB 0.082 19.081 19.000 -0.001 0.000 0.789 234 A HN 0.686 nan 8.150 nan 0.000 0.465 235 D N -2.057 118.343 120.400 0.000 0.000 2.433 235 D HA 0.143 4.782 4.640 -0.001 0.000 0.211 235 D C 0.206 176.509 176.300 0.005 0.000 1.114 235 D CA 0.344 54.345 54.000 0.003 0.000 0.837 235 D CB 0.032 40.834 40.800 0.002 0.000 0.984 235 D HN 0.315 nan 8.370 nan 0.000 0.505 236 C N 1.921 121.225 119.300 0.005 0.000 4.268 236 C HA -0.174 4.286 4.460 -0.001 0.000 0.299 236 C C 1.698 176.697 174.990 0.014 0.000 1.429 236 C CA 0.982 60.006 59.018 0.010 0.000 2.018 236 C CB -2.313 25.434 27.740 0.011 0.000 1.277 236 C HN 0.506 nan 8.230 nan 0.000 0.767 237 K N -0.710 119.698 120.400 0.014 0.000 2.387 237 K HA 0.456 4.776 4.320 -0.001 0.000 0.198 237 K C 0.140 176.754 176.600 0.024 0.000 1.022 237 K CA 0.160 56.457 56.287 0.016 0.000 1.128 237 K CB 0.412 32.918 32.500 0.011 0.000 0.853 237 K HN 0.595 nan 8.250 nan 0.000 0.523 238 L N 2.229 123.470 121.223 0.030 0.000 2.354 238 L HA 0.627 4.966 4.340 -0.001 0.000 0.269 238 L C -0.627 176.274 176.870 0.052 0.000 1.005 238 L CA -1.437 53.430 54.840 0.045 0.000 0.819 238 L CB 1.899 43.989 42.059 0.051 0.000 1.311 238 L HN 0.130 nan 8.230 nan 0.000 0.423 239 L N -0.693 120.568 121.223 0.063 0.000 2.540 239 L HA 0.783 5.123 4.340 -0.001 0.000 0.256 239 L C -0.601 176.314 176.870 0.076 0.000 1.001 239 L CA -0.649 54.229 54.840 0.064 0.000 0.843 239 L CB 2.274 44.364 42.059 0.052 0.000 1.436 239 L HN 0.583 nan 8.230 nan 0.000 0.410 240 T N -0.073 114.526 114.554 0.074 0.000 2.902 240 T HA 0.805 5.155 4.350 -0.001 0.000 0.283 240 T C -0.073 174.666 174.700 0.066 0.000 1.009 240 T CA -0.381 61.765 62.100 0.076 0.000 1.051 240 T CB 1.792 70.705 68.868 0.075 0.000 0.999 240 T HN 1.119 nan 8.240 nan 0.000 0.474 241 V N -1.731 118.225 119.914 0.071 0.000 3.130 241 V HA 1.006 5.126 4.120 -0.001 0.000 0.310 241 V C 0.389 176.527 176.094 0.074 0.000 1.158 241 V CA -0.227 62.111 62.300 0.063 0.000 1.029 241 V CB 0.857 32.714 31.823 0.056 0.000 1.057 241 V HN 1.918 nan 8.190 nan 0.000 0.436 242 G N 1.365 110.202 108.800 0.061 0.000 2.829 242 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.628 242 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.628 242 G C -0.664 174.293 174.900 0.094 0.000 1.412 242 G CA -0.093 45.048 45.100 0.069 0.000 0.864 242 G HN 1.153 nan 8.290 nan 0.000 0.544 243 K N 1.324 121.788 120.400 0.107 0.000 2.098 243 K HA 0.533 4.853 4.320 -0.001 0.000 0.257 243 K C -1.918 174.804 176.600 0.203 0.000 0.999 243 K CA -1.205 55.153 56.287 0.117 0.000 0.924 243 K CB 0.934 33.496 32.500 0.104 0.000 1.028 243 K HN 0.444 nan 8.250 nan 0.000 0.466 244 P HA 0.099 nan 4.420 nan 0.000 0.272 244 P C -0.961 176.482 177.300 0.239 0.000 1.230 244 P CA -0.047 63.115 63.100 0.104 0.000 0.788 244 P CB 0.222 31.913 31.700 -0.015 0.000 0.949 245 F N -3.585 116.319 119.950 -0.077 0.000 2.719 245 F HA 0.628 5.154 4.527 -0.001 0.000 0.309 245 F C -0.471 175.187 175.800 -0.237 0.000 1.138 245 F CA -1.145 56.796 58.000 -0.097 0.000 0.943 245 F CB 0.635 39.612 39.000 -0.039 0.000 1.304 245 F HN 0.527 nan 8.300 nan 0.000 0.445 246 A N 1.754 124.417 122.820 -0.263 0.000 2.610 246 A HA -0.210 4.110 4.320 -0.001 0.000 0.299 246 A C -0.267 177.055 177.584 -0.437 0.000 1.487 246 A CA 0.697 52.395 52.037 -0.565 0.000 0.743 246 A CB -2.648 15.653 19.000 -1.165 0.000 1.070 246 A HN 0.804 nan 8.150 nan 0.000 0.439 247 I N 0.200 120.591 120.570 -0.298 0.000 2.668 247 I HA 0.189 4.359 4.170 -0.001 0.000 0.285 247 I C 0.857 176.811 176.117 -0.271 0.000 1.168 247 I CA 1.003 62.133 61.300 -0.284 0.000 1.424 247 I CB 0.382 38.247 38.000 -0.224 0.000 1.377 247 I HN 0.527 nan 8.210 nan 0.000 0.560 248 E N 3.777 123.791 120.200 -0.309 0.000 2.367 248 E HA 0.507 4.856 4.350 -0.001 0.000 0.273 248 E C -0.363 176.023 176.600 -0.357 0.000 0.903 248 E CA -0.872 55.353 56.400 -0.291 0.000 0.764 248 E CB 2.131 31.678 29.700 -0.255 0.000 1.252 248 E HN 0.680 nan 8.360 nan 0.000 0.446 249 G N 0.809 109.411 108.800 -0.331 0.000 2.448 249 G HA2 0.350 4.310 3.960 -0.001 0.000 0.285 249 G HA3 0.350 4.310 3.960 -0.001 0.000 0.285 249 G C -1.138 173.575 174.900 -0.310 0.000 1.176 249 G CA -0.185 44.695 45.100 -0.366 0.000 0.852 249 G HN 0.222 nan 8.290 nan 0.000 0.530 250 Y N -0.066 119.936 120.300 -0.496 0.000 2.320 250 Y HA 0.627 5.177 4.550 -0.000 0.000 0.334 250 Y C 0.847 176.307 175.900 -0.734 0.000 1.055 250 Y CA -1.230 56.487 58.100 -0.639 0.000 1.143 250 Y CB 1.788 39.711 38.460 -0.896 0.000 1.193 250 Y HN 0.676 nan 8.280 nan 0.000 0.477 251 G N 2.420 111.125 108.800 -0.158 0.000 2.605 251 G HA2 0.616 4.576 3.960 -0.001 0.000 0.296 251 G HA3 0.616 4.576 3.960 -0.001 0.000 0.296 251 G C -1.203 174.006 174.900 0.515 0.000 1.304 251 G CA -1.016 44.184 45.100 0.166 0.000 0.941 251 G HN 0.533 nan 8.290 nan 0.000 0.475 252 I N 1.209 122.110 120.570 0.553 0.000 2.471 252 I HA 0.307 4.477 4.170 -0.001 0.000 0.286 252 I C 1.180 177.473 176.117 0.292 0.000 1.079 252 I CA -0.052 61.502 61.300 0.424 0.000 1.398 252 I CB 1.019 39.194 38.000 0.292 0.000 1.403 252 I HN 0.458 nan 8.210 nan 0.000 0.530 253 G N 6.748 115.703 108.800 0.257 0.000 2.367 253 G HA2 0.669 4.628 3.960 -0.001 0.000 0.314 253 G HA3 0.669 4.628 3.960 -0.001 0.000 0.314 253 G C -0.912 173.942 174.900 -0.078 0.000 1.130 253 G CA -0.333 44.684 45.100 -0.138 0.000 0.864 253 G HN 0.371 nan 8.290 nan 0.000 0.486 254 L N 1.711 122.806 121.223 -0.212 0.000 2.409 254 L HA 0.500 4.840 4.340 -0.001 0.000 0.255 254 L C -2.417 174.359 176.870 -0.156 0.000 1.027 254 L CA -1.933 52.835 54.840 -0.119 0.000 0.834 254 L CB 2.538 44.552 42.059 -0.076 0.000 1.426 254 L HN 0.268 nan 8.230 nan 0.000 0.411 255 P HA -0.002 nan 4.420 nan 0.000 0.267 255 P C -1.019 176.216 177.300 -0.109 0.000 1.200 255 P CA -0.268 62.768 63.100 -0.106 0.000 0.772 255 P CB 0.360 32.014 31.700 -0.078 0.000 0.855 256 Q N 2.797 122.529 119.800 -0.113 0.000 2.283 256 Q HA -0.088 4.252 4.340 -0.001 0.000 0.301 256 Q C 0.152 176.116 176.000 -0.061 0.000 1.063 256 Q CA 0.474 56.221 55.803 -0.094 0.000 0.952 256 Q CB -0.257 28.430 28.738 -0.085 0.000 1.166 256 Q HN 0.394 nan 8.270 nan 0.000 0.381 257 N N 0.690 119.361 118.700 -0.049 0.000 2.850 257 N HA -0.185 4.555 4.740 -0.001 0.000 0.249 257 N C -0.692 174.803 175.510 -0.025 0.000 1.060 257 N CA 1.200 54.232 53.050 -0.030 0.000 0.825 257 N CB -1.693 36.780 38.487 -0.023 0.000 1.132 257 N HN 0.521 nan 8.380 nan 0.000 0.564 258 S N 1.440 117.121 115.700 -0.032 0.000 2.549 258 S HA 0.193 4.663 4.470 -0.001 0.000 0.286 258 S C -0.597 173.997 174.600 -0.010 0.000 1.314 258 S CA -0.676 57.512 58.200 -0.020 0.000 1.062 258 S CB 0.952 64.136 63.200 -0.027 0.000 0.865 258 S HN 0.115 nan 8.310 nan 0.000 0.498 259 P HA 0.020 nan 4.420 nan 0.000 0.237 259 P C 0.930 178.231 177.300 0.001 0.000 1.178 259 P CA 0.676 63.776 63.100 0.001 0.000 0.766 259 P CB 0.020 31.721 31.700 0.003 0.000 0.876 260 L N -1.317 119.899 121.223 -0.011 0.000 2.354 260 L HA 0.029 4.368 4.340 -0.001 0.000 0.212 260 L C 2.350 179.226 176.870 0.010 0.000 1.091 260 L CA 0.861 55.690 54.840 -0.019 0.000 0.828 260 L CB -1.642 40.370 42.059 -0.078 0.000 0.973 260 L HN -0.099 nan 8.230 nan 0.000 0.461 261 T N -0.412 114.149 114.554 0.011 0.000 2.624 261 T HA -0.277 4.073 4.350 -0.001 0.000 0.268 261 T C 2.161 176.894 174.700 0.056 0.000 1.041 261 T CA 2.064 64.183 62.100 0.032 0.000 1.159 261 T CB -0.311 68.566 68.868 0.016 0.000 0.863 261 T HN 0.283 nan 8.240 nan 0.000 0.434 262 S N 1.252 116.980 115.700 0.047 0.000 2.359 262 S HA -0.212 4.258 4.470 -0.001 0.000 0.222 262 S C 2.106 176.756 174.600 0.083 0.000 1.038 262 S CA 1.473 59.706 58.200 0.054 0.000 1.051 262 S CB -0.589 62.635 63.200 0.040 0.000 0.944 262 S HN 0.415 nan 8.310 nan 0.000 0.433 263 N N 1.185 119.949 118.700 0.106 0.000 2.223 263 N HA 0.014 4.753 4.740 -0.001 0.000 0.185 263 N C 1.753 177.424 175.510 0.268 0.000 1.016 263 N CA 0.905 54.069 53.050 0.190 0.000 0.863 263 N CB -0.566 38.040 38.487 0.199 0.000 0.983 263 N HN 0.419 nan 8.380 nan 0.000 0.429 264 L N 0.370 121.698 121.223 0.176 0.000 2.056 264 L HA -0.094 4.245 4.340 -0.001 0.000 0.207 264 L C 2.169 179.146 176.870 0.179 0.000 1.078 264 L CA 0.815 55.763 54.840 0.180 0.000 0.749 264 L CB -0.329 41.808 42.059 0.131 0.000 0.901 264 L HN 0.070 nan 8.230 nan 0.000 0.433 265 S N -0.094 115.688 115.700 0.138 0.000 2.382 265 S HA -0.205 4.265 4.470 -0.001 0.000 0.228 265 S C 1.773 176.412 174.600 0.066 0.000 1.027 265 S CA 1.590 59.856 58.200 0.111 0.000 0.991 265 S CB -0.281 62.971 63.200 0.086 0.000 0.823 265 S HN 0.609 nan 8.310 nan 0.000 0.469 266 E N 0.440 120.669 120.200 0.048 0.000 2.110 266 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 266 E C 1.502 177.983 176.600 -0.199 0.000 0.988 266 E CA 1.097 57.455 56.400 -0.070 0.000 0.804 266 E CB -0.492 29.147 29.700 -0.103 0.000 0.745 266 E HN 0.510 nan 8.360 nan 0.000 0.458 267 F N 1.114 120.957 119.950 -0.179 0.000 2.187 267 F HA 0.091 4.618 4.527 -0.001 0.000 0.295 267 F C 2.271 177.650 175.800 -0.702 0.000 1.091 267 F CA 0.786 58.513 58.000 -0.455 0.000 1.308 267 F CB -0.073 38.672 39.000 -0.424 0.000 1.030 267 F HN -0.058 nan 8.300 nan 0.000 0.487 268 I N -0.694 119.796 120.570 -0.133 0.000 2.163 268 I HA -0.355 3.815 4.170 -0.001 0.000 0.243 268 I C 2.374 178.541 176.117 0.083 0.000 1.085 268 I CA 1.452 62.783 61.300 0.051 0.000 1.347 268 I CB -0.604 37.538 38.000 0.238 0.000 1.044 268 I HN 0.027 nan 8.210 nan 0.000 0.408 269 S N 0.293 116.011 115.700 0.030 0.000 2.370 269 S HA -0.245 4.225 4.470 -0.001 0.000 0.226 269 S C 2.043 176.660 174.600 0.028 0.000 1.033 269 S CA 1.432 59.655 58.200 0.039 0.000 1.011 269 S CB -0.349 62.852 63.200 0.003 0.000 0.852 269 S HN 0.300 nan 8.310 nan 0.000 0.457 270 R N 0.719 121.179 120.500 -0.067 0.000 2.096 270 R HA -0.044 4.295 4.340 -0.001 0.000 0.235 270 R C 1.759 178.167 176.300 0.180 0.000 1.127 270 R CA 1.441 57.527 56.100 -0.023 0.000 0.968 270 R CB -0.933 29.270 30.300 -0.161 0.000 0.861 270 R HN 0.416 nan 8.270 nan 0.000 0.440 271 Y N 0.604 121.014 120.300 0.183 0.000 2.224 271 Y HA -0.083 4.466 4.550 -0.001 0.000 0.289 271 Y C 1.980 178.036 175.900 0.260 0.000 1.146 271 Y CA 0.954 59.221 58.100 0.278 0.000 1.182 271 Y CB -0.524 38.187 38.460 0.418 0.000 0.983 271 Y HN 0.079 nan 8.280 nan 0.000 0.524 272 K N -0.018 120.600 120.400 0.363 0.000 2.057 272 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 272 K C 2.280 178.994 176.600 0.190 0.000 1.049 272 K CA 1.760 58.203 56.287 0.261 0.000 0.931 272 K CB -0.286 32.337 32.500 0.205 0.000 0.714 272 K HN 0.357 nan 8.250 nan 0.000 0.440 273 S N 0.270 116.064 115.700 0.157 0.000 2.470 273 S HA -0.062 4.408 4.470 -0.001 0.000 0.225 273 S C 1.924 176.598 174.600 0.123 0.000 1.006 273 S CA 1.049 59.316 58.200 0.112 0.000 0.934 273 S CB -0.008 63.237 63.200 0.074 0.000 0.778 273 S HN 0.259 nan 8.310 nan 0.000 0.517 274 S N 0.243 116.045 115.700 0.170 0.000 2.496 274 S HA 0.414 4.884 4.470 -0.001 0.000 0.224 274 S C 1.722 176.427 174.600 0.174 0.000 0.996 274 S CA 0.720 59.019 58.200 0.165 0.000 0.927 274 S CB -0.581 62.735 63.200 0.194 0.000 0.774 274 S HN 1.500 nan 8.310 nan 0.000 0.524 275 G N 0.560 109.478 108.800 0.198 0.000 2.194 275 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.236 275 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.236 275 G C 0.397 175.416 174.900 0.199 0.000 0.987 275 G CA 0.242 45.446 45.100 0.173 0.000 0.635 275 G HN 0.554 nan 8.290 nan 0.000 0.520 276 F N 1.687 121.691 119.950 0.091 0.000 2.126 276 F HA 0.001 4.527 4.527 -0.000 0.000 0.299 276 F C 2.402 178.231 175.800 0.048 0.000 1.096 276 F CA 2.100 60.115 58.000 0.024 0.000 1.255 276 F CB -0.151 38.801 39.000 -0.080 0.000 0.997 276 F HN 0.172 nan 8.300 nan 0.000 0.479 277 I N 0.670 121.306 120.570 0.111 0.000 2.163 277 I HA -0.292 3.877 4.170 -0.001 0.000 0.243 277 I C 2.085 178.268 176.117 0.111 0.000 1.085 277 I CA 1.544 62.895 61.300 0.086 0.000 1.347 277 I CB -1.490 36.707 38.000 0.328 0.000 1.044 277 I HN 0.146 nan 8.210 nan 0.000 0.408 278 D N 0.526 121.015 120.400 0.147 0.000 2.123 278 D HA -0.183 4.457 4.640 -0.001 0.000 0.196 278 D C 2.164 178.553 176.300 0.147 0.000 0.992 278 D CA 0.860 54.962 54.000 0.170 0.000 0.833 278 D CB -0.347 40.533 40.800 0.134 0.000 0.954 278 D HN 0.139 nan 8.370 nan 0.000 0.455 279 L N 0.662 121.904 121.223 0.031 0.000 1.990 279 L HA -0.164 4.176 4.340 -0.001 0.000 0.213 279 L C 2.264 179.074 176.870 -0.100 0.000 1.072 279 L CA 1.461 56.278 54.840 -0.038 0.000 0.755 279 L CB -0.581 41.428 42.059 -0.082 0.000 0.889 279 L HN 0.076 nan 8.230 nan 0.000 0.432 280 L N -1.083 119.978 121.223 -0.270 0.000 2.081 280 L HA -0.302 4.038 4.340 -0.001 0.000 0.212 280 L C 2.688 179.621 176.870 0.105 0.000 1.080 280 L CA 1.763 56.438 54.840 -0.275 0.000 0.754 280 L CB -1.037 40.494 42.059 -0.880 0.000 0.893 280 L HN 0.564 nan 8.230 nan 0.000 0.433 281 H N 0.261 119.445 119.070 0.191 0.000 2.423 281 H HA -0.161 4.394 4.556 -0.001 0.000 0.297 281 H C 1.455 176.968 175.328 0.308 0.000 1.075 281 H CA 1.691 57.993 56.048 0.425 0.000 1.342 281 H CB 0.216 30.222 29.762 0.407 0.000 1.395 281 H HN 0.359 nan 8.280 nan 0.000 0.530 282 D N 0.771 121.208 120.400 0.061 0.000 2.149 282 D HA -0.115 4.525 4.640 -0.001 0.000 0.201 282 D C 2.257 178.494 176.300 -0.106 0.000 0.972 282 D CA 0.776 54.753 54.000 -0.038 0.000 0.835 282 D CB -0.112 40.702 40.800 0.023 0.000 0.966 282 D HN 0.404 nan 8.370 nan 0.000 0.476 283 K N -0.523 119.775 120.400 -0.171 0.000 2.057 283 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 283 K C 1.628 177.891 176.600 -0.563 0.000 1.050 283 K CA 0.945 56.970 56.287 -0.436 0.000 0.935 283 K CB -0.033 32.092 32.500 -0.625 0.000 0.715 283 K HN 0.159 nan 8.250 nan 0.000 0.439 284 W N -0.726 120.559 121.300 -0.026 0.000 2.872 284 W HA 0.175 4.835 4.660 -0.001 0.000 0.266 284 W C 0.284 176.717 176.519 -0.144 0.000 1.276 284 W CA -0.666 56.643 57.345 -0.060 0.000 1.471 284 W CB 0.198 29.623 29.460 -0.058 0.000 1.071 284 W HN -0.079 nan 8.180 nan 0.000 0.619 285 Y N 0.000 120.328 120.300 0.047 0.000 2.660 285 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 285 Y CA 0.000 58.122 58.100 0.036 0.000 1.940 285 Y CB 0.000 38.372 38.460 -0.146 0.000 1.050 285 Y HN 0.000 nan 8.280 nan 0.000 0.758