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 3cji_1_A DATA FIRST_RESID 1 DATA SEQUENCE STDNAETGVI EAGNTDTDFS GELAAPGSNH TNVKFLFDRS RLLNVIKVLE DATA SEQUENCE KDAVFPRPFP TQEGAQQDDG YFCLLTPRPT VASRPATRFG LYANPSGSGV DATA SEQUENCE LANTSLDFNF YSLACFTYFR SDLEVTVVSL EPDLEFAVGW FPSGSEYQAS DATA SEQUENCE SFVYDQLHVP FHFTGRTPRA FASKGGKVSF VLPWNSVSSV LPVRWGGASK DATA SEQUENCE LSSATRGLPA HADWGTIYAF VPRPNEKKST AVKHVAVYIR YKNARAWCPS DATA SEQUENCE MLPFRSYK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.572 174.600 -0.047 0.000 1.055 1 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 1 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 2 T N 2.490 117.021 114.554 -0.038 0.000 2.908 2 T HA 0.442 4.792 4.350 0.000 0.000 0.301 2 T C -0.405 174.284 174.700 -0.019 0.000 1.019 2 T CA 0.639 62.725 62.100 -0.024 0.000 1.152 2 T CB -0.195 68.660 68.868 -0.021 0.000 0.966 2 T HN 0.620 nan 8.240 nan 0.000 0.540 3 D N 1.437 121.830 120.400 -0.012 0.000 2.768 3 D HA 0.314 4.954 4.640 0.000 0.000 0.327 3 D C -1.333 174.965 176.300 -0.003 0.000 1.302 3 D CA -0.700 53.295 54.000 -0.008 0.000 0.897 3 D CB 1.601 42.397 40.800 -0.008 0.000 1.420 3 D HN 0.468 nan 8.370 nan 0.000 0.494 4 N N -0.055 118.644 118.700 -0.000 0.000 2.607 4 N HA 0.453 5.193 4.740 0.000 0.000 0.271 4 N C 0.123 175.636 175.510 0.005 0.000 1.142 4 N CA -0.327 52.725 53.050 0.003 0.000 0.810 4 N CB 1.850 40.339 38.487 0.003 0.000 1.306 4 N HN 0.330 nan 8.380 nan 0.000 0.536 5 A N 1.199 124.023 122.820 0.007 0.000 2.070 5 A HA -0.156 4.164 4.320 0.000 0.000 0.220 5 A C 1.633 179.224 177.584 0.011 0.000 1.159 5 A CA 1.314 53.356 52.037 0.010 0.000 0.656 5 A CB -0.190 18.817 19.000 0.012 0.000 0.800 5 A HN 0.610 nan 8.150 nan 0.000 0.453 6 E N -0.772 119.434 120.200 0.010 0.000 2.267 6 E HA -0.119 4.231 4.350 0.000 0.000 0.197 6 E C 1.835 178.442 176.600 0.011 0.000 0.998 6 E CA 1.411 57.817 56.400 0.011 0.000 0.830 6 E CB -0.585 29.120 29.700 0.009 0.000 0.751 6 E HN 0.507 nan 8.360 nan 0.000 0.491 7 T N -1.162 113.399 114.554 0.011 0.000 2.803 7 T HA -0.096 4.254 4.350 0.000 0.000 0.269 7 T C 1.506 176.215 174.700 0.014 0.000 1.052 7 T CA 1.468 63.574 62.100 0.011 0.000 1.136 7 T CB -0.340 68.533 68.868 0.009 0.000 0.864 7 T HN 0.516 nan 8.240 nan 0.000 0.467 8 G N -0.271 108.538 108.800 0.015 0.000 2.176 8 G HA2 -0.192 3.768 3.960 0.000 0.000 0.232 8 G HA3 -0.192 3.768 3.960 0.000 0.000 0.232 8 G C 0.089 175.000 174.900 0.019 0.000 0.986 8 G CA -0.002 45.110 45.100 0.019 0.000 0.643 8 G HN 0.585 nan 8.290 nan 0.000 0.522 9 V N 0.835 120.759 119.914 0.016 0.000 2.569 9 V HA 0.714 4.834 4.120 0.000 0.000 0.301 9 V C -0.734 175.367 176.094 0.012 0.000 1.044 9 V CA -0.722 61.587 62.300 0.015 0.000 0.874 9 V CB 1.716 33.547 31.823 0.014 0.000 1.002 9 V HN 0.268 nan 8.190 nan 0.000 0.424 10 I N 4.124 124.701 120.570 0.012 0.000 2.447 10 I HA 0.474 4.644 4.170 0.000 0.000 0.287 10 I C 0.050 176.172 176.117 0.007 0.000 1.023 10 I CA -0.449 60.856 61.300 0.008 0.000 1.083 10 I CB 1.987 39.993 38.000 0.010 0.000 1.245 10 I HN 0.448 nan 8.210 nan 0.000 0.434 11 E N 4.090 124.292 120.200 0.003 0.000 2.354 11 E HA 0.448 4.798 4.350 0.000 0.000 0.269 11 E C -0.139 176.462 176.600 0.001 0.000 1.036 11 E CA -0.365 56.036 56.400 0.001 0.000 0.876 11 E CB 1.236 30.934 29.700 -0.003 0.000 1.009 11 E HN 0.598 nan 8.360 nan 0.000 0.416 12 A N 2.639 125.461 122.820 0.003 0.000 2.354 12 A HA 0.532 4.852 4.320 0.000 0.000 0.281 12 A C 0.626 178.210 177.584 -0.001 0.000 1.174 12 A CA 0.216 52.256 52.037 0.004 0.000 0.828 12 A CB 0.358 19.361 19.000 0.006 0.000 1.099 12 A HN 0.538 nan 8.150 nan 0.000 0.516 13 G N 1.537 110.336 108.800 -0.002 0.000 2.671 13 G HA2 0.609 4.569 3.960 0.000 0.000 0.275 13 G HA3 0.609 4.569 3.960 0.000 0.000 0.275 13 G C -0.259 174.642 174.900 0.003 0.000 1.368 13 G CA -0.425 44.671 45.100 -0.008 0.000 1.044 13 G HN 1.015 nan 8.290 nan 0.000 0.543 14 N N -2.976 115.726 118.700 0.003 0.000 2.902 14 N HA 0.152 4.892 4.740 0.000 0.000 0.268 14 N C 0.597 176.132 175.510 0.041 0.000 1.450 14 N CA -0.286 52.777 53.050 0.021 0.000 0.819 14 N CB 0.778 39.274 38.487 0.015 0.000 1.540 14 N HN 0.226 nan 8.380 nan 0.000 0.545 15 T N -0.128 114.470 114.554 0.072 0.000 2.737 15 T HA -0.177 4.173 4.350 0.000 0.000 0.269 15 T C 0.858 175.631 174.700 0.121 0.000 1.040 15 T CA 1.969 64.151 62.100 0.138 0.000 1.142 15 T CB -0.454 68.482 68.868 0.114 0.000 0.861 15 T HN 0.592 nan 8.240 nan 0.000 0.456 16 D N 0.053 120.486 120.400 0.055 0.000 2.355 16 D HA 0.022 4.662 4.640 0.000 0.000 0.218 16 D C 1.932 178.219 176.300 -0.023 0.000 1.004 16 D CA 0.467 54.486 54.000 0.030 0.000 0.880 16 D CB -0.058 40.755 40.800 0.021 0.000 0.911 16 D HN 0.268 nan 8.370 nan 0.000 0.528 17 T N -0.369 114.153 114.554 -0.054 0.000 2.643 17 T HA -0.120 4.230 4.350 0.000 0.000 0.264 17 T C 1.005 175.601 174.700 -0.174 0.000 1.045 17 T CA 1.364 63.405 62.100 -0.097 0.000 1.155 17 T CB -0.033 68.776 68.868 -0.098 0.000 0.863 17 T HN 0.147 nan 8.240 nan 0.000 0.420 18 D N -0.859 119.333 120.400 -0.346 0.000 2.454 18 D HA 0.274 4.914 4.640 0.000 0.000 0.219 18 D C 0.245 176.216 176.300 -0.548 0.000 1.081 18 D CA 0.194 53.876 54.000 -0.531 0.000 0.867 18 D CB 0.332 40.624 40.800 -0.848 0.000 1.054 18 D HN 0.263 nan 8.370 nan 0.000 0.500 19 F N 0.626 120.575 119.950 -0.001 0.000 2.695 19 F HA 0.468 4.995 4.527 0.000 0.000 0.392 19 F C 0.704 176.503 175.800 -0.002 0.000 1.209 19 F CA -1.235 56.764 58.000 -0.001 0.000 1.138 19 F CB 0.157 39.156 39.000 -0.002 0.000 1.557 19 F HN -0.492 nan 8.300 nan 0.000 0.496 20 S N -0.449 115.394 115.700 0.238 0.000 2.456 20 S HA 0.772 5.242 4.470 0.000 0.000 0.316 20 S C 0.010 174.666 174.600 0.093 0.000 1.089 20 S CA -0.278 57.992 58.200 0.116 0.000 1.101 20 S CB 1.019 64.268 63.200 0.082 0.000 0.995 20 S HN 1.053 nan 8.310 nan 0.000 0.468 21 G N 2.402 111.241 108.800 0.066 0.000 2.360 21 G HA2 0.495 4.455 3.960 0.000 0.000 0.276 21 G HA3 0.495 4.455 3.960 0.000 0.000 0.276 21 G C -1.940 172.980 174.900 0.034 0.000 1.256 21 G CA -0.760 44.369 45.100 0.048 0.000 0.890 21 G HN 0.668 nan 8.290 nan 0.000 0.486 22 E N -1.364 118.853 120.200 0.028 0.000 2.459 22 E HA 0.718 5.068 4.350 0.000 0.000 0.275 22 E C -1.078 175.532 176.600 0.016 0.000 0.987 22 E CA -1.095 55.316 56.400 0.018 0.000 0.828 22 E CB 1.687 31.393 29.700 0.011 0.000 1.428 22 E HN 0.428 nan 8.360 nan 0.000 0.457 23 L N 1.001 122.229 121.223 0.009 0.000 2.371 23 L HA 0.523 4.863 4.340 0.000 0.000 0.272 23 L C 0.043 176.913 176.870 0.001 0.000 1.124 23 L CA -0.759 54.085 54.840 0.006 0.000 0.816 23 L CB 1.183 43.243 42.059 0.001 0.000 1.129 23 L HN 0.701 nan 8.230 nan 0.000 0.448 24 A N 2.726 125.545 122.820 -0.001 0.000 2.328 24 A HA 0.645 4.965 4.320 0.000 0.000 0.284 24 A C 0.299 177.876 177.584 -0.013 0.000 1.160 24 A CA -0.427 51.606 52.037 -0.007 0.000 0.818 24 A CB 0.605 19.601 19.000 -0.007 0.000 1.087 24 A HN 0.795 nan 8.150 nan 0.000 0.504 25 A N 3.806 126.616 122.820 -0.016 0.000 2.483 25 A HA 0.510 4.830 4.320 0.000 0.000 0.238 25 A C -1.907 175.658 177.584 -0.031 0.000 1.070 25 A CA -0.778 51.246 52.037 -0.022 0.000 0.770 25 A CB -0.860 18.127 19.000 -0.023 0.000 1.008 25 A HN 0.709 nan 8.150 nan 0.000 0.497 26 P HA 0.231 nan 4.420 nan 0.000 0.264 26 P C 0.900 178.161 177.300 -0.065 0.000 1.193 26 P CA 0.581 63.652 63.100 -0.049 0.000 0.763 26 P CB 0.855 32.526 31.700 -0.049 0.000 0.810 27 G N 0.991 109.743 108.800 -0.081 0.000 2.719 27 G HA2 0.251 4.211 3.960 0.000 0.000 0.211 27 G HA3 0.251 4.211 3.960 0.000 0.000 0.211 27 G C 0.173 174.972 174.900 -0.168 0.000 1.140 27 G CA 0.598 45.636 45.100 -0.104 0.000 0.790 27 G HN 0.704 nan 8.290 nan 0.000 0.529 28 S N -1.093 114.490 115.700 -0.196 0.000 2.643 28 S HA 0.246 4.716 4.470 0.000 0.000 0.266 28 S C -0.756 173.706 174.600 -0.229 0.000 1.130 28 S CA -0.187 57.825 58.200 -0.314 0.000 0.817 28 S CB 0.525 63.342 63.200 -0.638 0.000 1.107 28 S HN 0.420 nan 8.310 nan 0.000 0.471 29 N N -1.563 116.998 118.700 -0.232 0.000 2.433 29 N HA 0.285 5.025 4.740 0.000 0.000 0.270 29 N C 0.366 175.858 175.510 -0.030 0.000 1.354 29 N CA -0.701 52.281 53.050 -0.113 0.000 0.889 29 N CB -0.236 38.184 38.487 -0.111 0.000 1.285 29 N HN 0.685 nan 8.380 nan 0.000 0.503 30 H N 0.132 119.123 119.070 -0.131 0.000 2.545 30 H HA -0.049 4.507 4.556 0.000 0.000 0.282 30 H C 1.253 176.650 175.328 0.115 0.000 1.020 30 H CA 1.281 57.328 56.048 -0.002 0.000 1.243 30 H CB 0.427 30.233 29.762 0.074 0.000 1.377 30 H HN 0.494 nan 8.280 nan 0.000 0.581 31 T N -1.468 113.177 114.554 0.152 0.000 3.129 31 T HA -0.087 4.263 4.350 0.000 0.000 0.251 31 T C 0.883 175.641 174.700 0.096 0.000 1.117 31 T CA -0.330 61.828 62.100 0.097 0.000 1.034 31 T CB -0.111 68.790 68.868 0.055 0.000 0.968 31 T HN 0.236 nan 8.240 nan 0.000 0.526 32 N N 1.814 120.585 118.700 0.119 0.000 2.411 32 N HA -0.024 4.716 4.740 0.000 0.000 0.261 32 N C 1.273 176.874 175.510 0.150 0.000 1.248 32 N CA -0.011 53.105 53.050 0.110 0.000 0.885 32 N CB 1.208 39.755 38.487 0.101 0.000 1.062 32 N HN -0.032 nan 8.380 nan 0.000 0.471 33 V N 5.288 125.275 119.914 0.121 0.000 2.282 33 V HA -0.256 3.864 4.120 0.000 0.000 0.249 33 V C 2.548 178.804 176.094 0.270 0.000 1.057 33 V CA 1.844 64.270 62.300 0.209 0.000 1.032 33 V CB -0.529 31.349 31.823 0.092 0.000 0.645 33 V HN 0.745 nan 8.190 nan 0.000 0.447 34 K N -0.959 119.537 120.400 0.160 0.000 2.032 34 K HA -0.222 4.098 4.320 0.000 0.000 0.209 34 K C 2.114 178.833 176.600 0.199 0.000 1.048 34 K CA 2.060 58.443 56.287 0.160 0.000 0.927 34 K CB -0.280 32.274 32.500 0.091 0.000 0.712 34 K HN 0.439 nan 8.250 nan 0.000 0.441 35 F N 1.362 121.342 119.950 0.050 0.000 2.146 35 F HA -0.187 4.340 4.527 0.000 0.000 0.298 35 F C 1.900 177.689 175.800 -0.019 0.000 1.096 35 F CA 0.930 58.939 58.000 0.015 0.000 1.275 35 F CB -0.232 38.766 39.000 -0.003 0.000 1.008 35 F HN -0.010 nan 8.300 nan 0.000 0.480 36 L N -0.175 121.024 121.223 -0.040 0.000 2.012 36 L HA -0.232 4.108 4.340 0.000 0.000 0.210 36 L C 1.968 178.589 176.870 -0.414 0.000 1.073 36 L CA 2.179 56.834 54.840 -0.309 0.000 0.748 36 L CB -1.198 40.646 42.059 -0.359 0.000 0.891 36 L HN 0.189 nan 8.230 nan 0.000 0.431 37 F N -0.335 119.655 119.950 0.066 0.000 2.811 37 F HA 0.011 4.538 4.527 0.000 0.000 0.301 37 F C 0.968 176.884 175.800 0.194 0.000 1.151 37 F CA -0.036 58.084 58.000 0.199 0.000 1.412 37 F CB -0.239 38.966 39.000 0.342 0.000 1.113 37 F HN 0.096 nan 8.300 nan 0.000 0.579 38 D N 2.282 122.756 120.400 0.123 0.000 2.801 38 D HA 0.082 4.722 4.640 0.000 0.000 0.232 38 D C 0.034 176.286 176.300 -0.080 0.000 1.128 38 D CA 0.068 54.089 54.000 0.036 0.000 1.003 38 D CB -0.334 40.452 40.800 -0.024 0.000 1.110 38 D HN 0.342 nan 8.370 nan 0.000 0.477 39 R N -0.881 119.606 120.500 -0.021 0.000 2.594 39 R HA 0.427 4.767 4.340 0.000 0.000 0.265 39 R C -1.033 175.254 176.300 -0.022 0.000 1.070 39 R CA -0.848 55.214 56.100 -0.063 0.000 0.909 39 R CB 0.422 30.655 30.300 -0.111 0.000 1.243 39 R HN -0.147 nan 8.270 nan 0.000 0.455 40 S N 2.477 118.154 115.700 -0.037 0.000 2.565 40 S HA 0.373 4.843 4.470 0.000 0.000 0.276 40 S C -0.231 174.438 174.600 0.115 0.000 1.326 40 S CA -0.578 57.625 58.200 0.004 0.000 1.045 40 S CB 0.528 63.714 63.200 -0.024 0.000 0.918 40 S HN 0.609 nan 8.310 nan 0.000 0.505 41 R N 2.322 122.915 120.500 0.156 0.000 2.774 41 R HA 0.409 4.749 4.340 0.000 0.000 0.272 41 R C -1.398 174.892 176.300 -0.018 0.000 1.000 41 R CA -0.922 55.273 56.100 0.160 0.000 0.906 41 R CB 0.388 30.757 30.300 0.115 0.000 1.227 41 R HN 0.598 nan 8.270 nan 0.000 0.468 42 L N 2.896 123.975 121.223 -0.240 0.000 2.462 42 L HA 0.034 4.374 4.340 0.000 0.000 0.272 42 L C 0.487 177.189 176.870 -0.280 0.000 1.166 42 L CA -0.026 54.440 54.840 -0.623 0.000 0.880 42 L CB 0.864 42.639 42.059 -0.473 0.000 1.142 42 L HN 0.757 nan 8.230 nan 0.000 0.473 43 L N 5.566 126.614 121.223 -0.292 0.000 2.349 43 L HA 0.333 4.673 4.340 0.000 0.000 0.200 43 L C 0.291 177.095 176.870 -0.109 0.000 1.064 43 L CA 0.836 55.581 54.840 -0.159 0.000 0.821 43 L CB 0.081 42.060 42.059 -0.134 0.000 1.027 43 L HN 0.796 nan 8.230 nan 0.000 0.476 44 N N -2.300 116.326 118.700 -0.123 0.000 3.127 44 N HA 0.437 5.177 4.740 0.000 0.000 0.239 44 N C -2.003 173.461 175.510 -0.076 0.000 1.407 44 N CA -0.648 52.367 53.050 -0.058 0.000 0.891 44 N CB 1.783 40.263 38.487 -0.011 0.000 1.447 44 N HN -0.205 nan 8.380 nan 0.000 0.507 45 V N 2.800 122.688 119.914 -0.043 0.000 2.444 45 V HA 0.551 4.671 4.120 0.000 0.000 0.294 45 V C -0.111 175.974 176.094 -0.014 0.000 1.022 45 V CA -0.531 61.742 62.300 -0.044 0.000 0.850 45 V CB 0.949 32.735 31.823 -0.062 0.000 0.992 45 V HN 0.501 nan 8.190 nan 0.000 0.426 46 I N 1.553 122.114 120.570 -0.016 0.000 2.957 46 I HA 0.700 4.870 4.170 0.000 0.000 0.310 46 I C -0.283 175.785 176.117 -0.082 0.000 1.063 46 I CA -1.137 60.137 61.300 -0.043 0.000 1.033 46 I CB 2.083 40.053 38.000 -0.049 0.000 1.230 46 I HN 0.350 nan 8.210 nan 0.000 0.447 47 K N 2.041 122.271 120.400 -0.283 0.000 2.126 47 K HA 0.532 4.852 4.320 0.000 0.000 0.257 47 K C -0.929 175.512 176.600 -0.266 0.000 1.007 47 K CA -0.746 55.244 56.287 -0.495 0.000 0.928 47 K CB 1.934 33.865 32.500 -0.948 0.000 1.013 47 K HN 0.394 nan 8.250 nan 0.000 0.473 48 V N 3.740 123.567 119.914 -0.144 0.000 2.407 48 V HA 0.167 4.287 4.120 0.000 0.000 0.278 48 V C 0.287 176.543 176.094 0.270 0.000 1.037 48 V CA -0.743 61.590 62.300 0.056 0.000 0.900 48 V CB 0.799 32.611 31.823 -0.019 0.000 0.983 48 V HN 0.567 nan 8.190 nan 0.000 0.459 49 L N 4.579 125.990 121.223 0.313 0.000 2.456 49 L HA 0.232 4.572 4.340 0.000 0.000 0.272 49 L C 1.082 178.112 176.870 0.266 0.000 1.189 49 L CA 0.429 55.397 54.840 0.214 0.000 0.846 49 L CB 0.403 42.523 42.059 0.102 0.000 1.111 49 L HN 0.730 nan 8.230 nan 0.000 0.475 50 E N 2.708 123.035 120.200 0.211 0.000 2.714 50 E HA 0.131 4.481 4.350 0.000 0.000 0.219 50 E C -0.742 175.989 176.600 0.218 0.000 0.979 50 E CA -0.062 56.477 56.400 0.232 0.000 1.092 50 E CB 0.795 30.596 29.700 0.168 0.000 1.049 50 E HN 0.562 nan 8.360 nan 0.000 0.487 51 K N 0.339 120.870 120.400 0.219 0.000 2.672 51 K HA 0.136 4.456 4.320 0.000 0.000 0.295 51 K C -1.592 175.127 176.600 0.199 0.000 1.042 51 K CA -1.033 55.352 56.287 0.164 0.000 0.869 51 K CB 0.661 33.202 32.500 0.069 0.000 1.541 51 K HN -0.155 nan 8.250 nan 0.000 0.396 52 D N 0.748 121.214 120.400 0.110 0.000 2.455 52 D HA 0.277 4.917 4.640 0.000 0.000 0.241 52 D C -0.239 176.175 176.300 0.189 0.000 1.138 52 D CA -0.218 53.887 54.000 0.175 0.000 0.877 52 D CB 1.187 42.040 40.800 0.088 0.000 1.187 52 D HN 0.674 nan 8.370 nan 0.000 0.451 53 A N 2.048 125.037 122.820 0.281 0.000 2.261 53 A HA 0.552 4.872 4.320 0.000 0.000 0.323 53 A C -0.483 177.193 177.584 0.155 0.000 1.107 53 A CA -0.856 51.222 52.037 0.068 0.000 0.883 53 A CB 1.465 20.382 19.000 -0.139 0.000 1.251 53 A HN 0.437 nan 8.150 nan 0.000 0.502 54 V N 1.023 120.976 119.914 0.064 0.000 2.326 54 V HA 0.259 4.379 4.120 0.000 0.000 0.281 54 V C -0.560 175.563 176.094 0.048 0.000 1.015 54 V CA -0.294 62.057 62.300 0.085 0.000 0.823 54 V CB 0.591 32.443 31.823 0.048 0.000 1.009 54 V HN 0.732 nan 8.190 nan 0.000 0.436 55 F N 8.021 127.885 119.950 -0.143 0.000 2.607 55 F HA 0.263 4.790 4.527 0.000 0.000 0.374 55 F C -1.706 174.004 175.800 -0.150 0.000 1.104 55 F CA -1.348 56.464 58.000 -0.315 0.000 1.296 55 F CB 0.638 39.366 39.000 -0.453 0.000 1.085 55 F HN 0.351 nan 8.300 nan 0.000 0.584 56 P HA 0.006 nan 4.420 nan 0.000 0.262 56 P C -0.669 176.502 177.300 -0.215 0.000 1.182 56 P CA 0.386 63.260 63.100 -0.377 0.000 0.761 56 P CB 0.406 31.831 31.700 -0.458 0.000 0.795 57 R N 4.458 124.899 120.500 -0.098 0.000 2.707 57 R HA 0.260 4.600 4.340 0.000 0.000 0.270 57 R C -1.761 174.439 176.300 -0.166 0.000 1.083 57 R CA -1.349 54.714 56.100 -0.063 0.000 1.182 57 R CB -0.270 30.019 30.300 -0.018 0.000 1.084 57 R HN 0.443 nan 8.270 nan 0.000 0.528 58 P HA -0.007 nan 4.420 nan 0.000 0.272 58 P C -0.770 176.416 177.300 -0.191 0.000 1.240 58 P CA 0.199 63.127 63.100 -0.286 0.000 0.791 58 P CB 0.393 32.014 31.700 -0.131 0.000 0.978 59 F N 0.818 120.786 119.950 0.030 0.000 2.389 59 F HA 0.319 4.846 4.527 0.000 0.000 0.337 59 F C -0.804 175.009 175.800 0.022 0.000 1.112 59 F CA -1.863 56.151 58.000 0.023 0.000 1.192 59 F CB -0.107 38.907 39.000 0.024 0.000 1.185 59 F HN 0.194 nan 8.300 nan 0.000 0.552 60 P HA 0.199 nan 4.420 nan 0.000 0.292 60 P C -1.069 176.334 177.300 0.171 0.000 1.287 60 P CA -0.455 62.770 63.100 0.208 0.000 0.800 60 P CB 1.199 32.962 31.700 0.106 0.000 0.945 61 T N 3.560 118.240 114.554 0.209 0.000 2.771 61 T HA 0.209 4.559 4.350 0.000 0.000 0.291 61 T C 0.224 174.977 174.700 0.089 0.000 0.954 61 T CA -0.487 61.697 62.100 0.140 0.000 1.045 61 T CB 0.757 69.725 68.868 0.168 0.000 0.917 61 T HN 0.330 nan 8.240 nan 0.000 0.484 62 Q N 2.063 121.899 119.800 0.061 0.000 2.227 62 Q HA 0.289 4.629 4.340 0.000 0.000 0.245 62 Q C 0.376 176.397 176.000 0.036 0.000 0.926 62 Q CA -0.504 55.325 55.803 0.043 0.000 0.895 62 Q CB 1.057 29.815 28.738 0.034 0.000 1.230 62 Q HN 0.633 nan 8.270 nan 0.000 0.450 63 E N -0.128 120.088 120.200 0.028 0.000 2.467 63 E HA 0.125 4.475 4.350 0.000 0.000 0.264 63 E C 0.583 177.195 176.600 0.020 0.000 1.020 63 E CA 1.033 57.446 56.400 0.022 0.000 0.945 63 E CB 0.177 29.886 29.700 0.016 0.000 0.942 63 E HN 0.883 nan 8.360 nan 0.000 0.449 64 G N 1.266 110.076 108.800 0.018 0.000 2.194 64 G HA2 -0.285 3.675 3.960 0.000 0.000 0.236 64 G HA3 -0.285 3.675 3.960 0.000 0.000 0.236 64 G C 0.337 175.248 174.900 0.018 0.000 0.987 64 G CA -0.092 45.018 45.100 0.016 0.000 0.635 64 G HN 0.821 nan 8.290 nan 0.000 0.520 65 A N 0.354 123.187 122.820 0.022 0.000 2.462 65 A HA 0.588 4.908 4.320 0.000 0.000 0.243 65 A C 0.425 178.021 177.584 0.021 0.000 1.076 65 A CA 0.464 52.515 52.037 0.022 0.000 0.773 65 A CB 0.314 19.331 19.000 0.028 0.000 1.010 65 A HN 0.325 nan 8.150 nan 0.000 0.493 66 Q N 1.637 121.448 119.800 0.018 0.000 2.372 66 Q HA 0.391 4.732 4.340 0.000 0.000 0.259 66 Q C -0.402 175.609 176.000 0.017 0.000 0.993 66 Q CA -0.113 55.701 55.803 0.017 0.000 0.854 66 Q CB 1.277 30.023 28.738 0.014 0.000 1.231 66 Q HN 0.909 nan 8.270 nan 0.000 0.462 67 Q N 0.367 120.179 119.800 0.020 0.000 2.630 67 Q HA 0.495 4.835 4.340 0.000 0.000 0.295 67 Q C -1.434 174.583 176.000 0.029 0.000 0.944 67 Q CA -0.935 54.877 55.803 0.015 0.000 0.766 67 Q CB 1.393 30.131 28.738 0.000 0.000 1.471 67 Q HN 0.182 nan 8.270 nan 0.000 0.416 68 D N 1.648 122.061 120.400 0.022 0.000 2.280 68 D HA 0.311 4.951 4.640 0.000 0.000 0.236 68 D C -1.037 175.398 176.300 0.224 0.000 1.082 68 D CA -0.042 53.999 54.000 0.068 0.000 0.834 68 D CB 1.246 41.918 40.800 -0.214 0.000 1.100 68 D HN 0.344 nan 8.370 nan 0.000 0.486 69 D N 0.249 120.827 120.400 0.297 0.000 2.185 69 D HA 0.399 5.039 4.640 0.000 0.000 0.247 69 D C 1.272 177.658 176.300 0.144 0.000 1.027 69 D CA -0.582 53.537 54.000 0.199 0.000 0.861 69 D CB 2.147 43.009 40.800 0.103 0.000 1.202 69 D HN 0.600 nan 8.370 nan 0.000 0.453 70 G N 1.030 109.872 108.800 0.070 0.000 2.136 70 G HA2 -0.334 3.626 3.960 0.000 0.000 0.242 70 G HA3 -0.334 3.626 3.960 0.000 0.000 0.242 70 G C 0.368 175.133 174.900 -0.224 0.000 0.989 70 G CA 0.272 45.327 45.100 -0.074 0.000 0.682 70 G HN 0.518 nan 8.290 nan 0.000 0.522 71 Y N -1.043 119.223 120.300 -0.057 0.000 2.500 71 Y HA 0.491 5.041 4.550 0.000 0.000 0.284 71 Y C 1.409 177.115 175.900 -0.324 0.000 1.118 71 Y CA -0.073 57.880 58.100 -0.244 0.000 1.241 71 Y CB 0.238 38.426 38.460 -0.454 0.000 1.171 71 Y HN 0.204 nan 8.280 nan 0.000 0.540 72 F N -0.228 119.838 119.950 0.193 0.000 2.404 72 F HA 0.355 4.882 4.527 0.000 0.000 0.345 72 F C 0.026 175.926 175.800 0.168 0.000 1.110 72 F CA -1.194 56.941 58.000 0.226 0.000 1.130 72 F CB 0.833 40.012 39.000 0.299 0.000 1.129 72 F HN -0.177 nan 8.300 nan 0.000 0.500 73 C N 6.972 126.462 119.300 0.317 0.000 2.271 73 C HA 0.499 4.959 4.460 0.000 0.000 0.323 73 C C -0.139 174.975 174.990 0.207 0.000 1.245 73 C CA -0.978 58.163 59.018 0.206 0.000 1.548 73 C CB -0.745 27.072 27.740 0.127 0.000 2.214 73 C HN 0.816 nan 8.230 nan 0.000 0.477 74 L N 6.839 128.180 121.223 0.197 0.000 2.361 74 L HA 0.317 4.657 4.340 0.000 0.000 0.278 74 L C -0.216 176.760 176.870 0.176 0.000 1.113 74 L CA -0.091 54.859 54.840 0.184 0.000 0.849 74 L CB 0.826 42.995 42.059 0.182 0.000 1.155 74 L HN 0.705 nan 8.230 nan 0.000 0.452 75 L N 5.951 127.304 121.223 0.216 0.000 2.385 75 L HA 0.255 4.595 4.340 0.000 0.000 0.285 75 L C -0.360 176.732 176.870 0.371 0.000 1.125 75 L CA 0.103 55.091 54.840 0.246 0.000 0.890 75 L CB -0.043 42.199 42.059 0.305 0.000 1.251 75 L HN 0.663 nan 8.230 nan 0.000 0.445 76 T N 1.571 116.283 114.554 0.264 0.000 2.957 76 T HA 0.231 4.581 4.350 0.000 0.000 0.336 76 T C -2.188 172.592 174.700 0.134 0.000 1.462 76 T CA -0.554 61.734 62.100 0.312 0.000 1.073 76 T CB 2.365 71.373 68.868 0.233 0.000 1.319 76 T HN 0.204 nan 8.240 nan 0.000 0.485 77 P HA 0.089 nan 4.420 nan 0.000 0.235 77 P C 0.270 177.620 177.300 0.085 0.000 1.177 77 P CA 0.082 63.100 63.100 -0.138 0.000 0.785 77 P CB 0.479 31.652 31.700 -0.878 0.000 0.885 78 R N 0.912 121.500 120.500 0.146 0.000 2.784 78 R HA 0.192 4.532 4.340 0.000 0.000 0.266 78 R C -2.096 174.254 176.300 0.083 0.000 1.044 78 R CA -1.450 54.774 56.100 0.207 0.000 1.151 78 R CB -0.878 29.529 30.300 0.178 0.000 1.037 78 R HN 0.075 nan 8.270 nan 0.000 0.478 79 P HA -0.002 nan 4.420 nan 0.000 0.268 79 P C -0.662 176.718 177.300 0.132 0.000 1.205 79 P CA 0.262 63.415 63.100 0.089 0.000 0.771 79 P CB 0.855 32.622 31.700 0.112 0.000 0.858 80 T N -0.644 114.008 114.554 0.162 0.000 2.906 80 T HA 0.691 5.041 4.350 0.000 0.000 0.295 80 T C -1.085 173.702 174.700 0.146 0.000 1.075 80 T CA -0.938 61.254 62.100 0.153 0.000 1.005 80 T CB 1.540 70.495 68.868 0.145 0.000 1.136 80 T HN 0.227 nan 8.240 nan 0.000 0.498 81 V N 1.387 121.401 119.914 0.167 0.000 2.655 81 V HA 0.635 4.755 4.120 0.000 0.000 0.301 81 V C 0.230 176.481 176.094 0.260 0.000 1.082 81 V CA 0.258 62.648 62.300 0.150 0.000 0.899 81 V CB 0.693 32.551 31.823 0.060 0.000 1.014 81 V HN 2.349 nan 8.190 nan 0.000 0.429 82 A N 4.811 127.751 122.820 0.201 0.000 2.687 82 A HA -0.112 4.208 4.320 0.000 0.000 0.299 82 A C 1.168 178.831 177.584 0.132 0.000 1.497 82 A CA 1.461 53.615 52.037 0.195 0.000 0.751 82 A CB -2.093 17.093 19.000 0.311 0.000 1.048 82 A HN 2.317 nan 8.150 nan 0.000 0.464 83 S N -2.976 112.809 115.700 0.142 0.000 3.127 83 S HA -0.232 4.238 4.470 0.000 0.000 0.281 83 S C 0.430 175.140 174.600 0.182 0.000 1.293 83 S CA 2.069 60.364 58.200 0.159 0.000 1.156 83 S CB -0.955 62.296 63.200 0.086 0.000 1.389 83 S HN 1.213 nan 8.310 nan 0.000 0.672 84 R N 1.085 121.688 120.500 0.172 0.000 2.892 84 R HA 0.534 4.874 4.340 0.000 0.000 0.265 84 R C -2.819 173.591 176.300 0.182 0.000 1.025 84 R CA -2.389 53.805 56.100 0.157 0.000 0.982 84 R CB 0.885 31.209 30.300 0.039 0.000 1.185 84 R HN 0.043 nan 8.270 nan 0.000 0.484 85 P HA 0.094 nan 4.420 nan 0.000 0.269 85 P C -1.280 176.121 177.300 0.169 0.000 1.209 85 P CA 0.074 63.252 63.100 0.131 0.000 0.776 85 P CB 1.093 32.836 31.700 0.072 0.000 0.876 86 A N 1.636 124.543 122.820 0.145 0.000 2.564 86 A HA 0.716 5.036 4.320 0.000 0.000 0.288 86 A C 0.760 178.410 177.584 0.111 0.000 1.164 86 A CA 0.026 52.143 52.037 0.133 0.000 0.712 86 A CB 0.863 19.933 19.000 0.117 0.000 1.303 86 A HN 0.528 nan 8.150 nan 0.000 0.418 87 T N -1.658 112.949 114.554 0.089 0.000 3.286 87 T HA 0.276 4.626 4.350 0.000 0.000 0.237 87 T C 0.755 175.488 174.700 0.056 0.000 0.969 87 T CA -0.040 62.108 62.100 0.081 0.000 1.298 87 T CB -0.297 68.620 68.868 0.081 0.000 1.053 87 T HN 0.602 nan 8.240 nan 0.000 0.402 88 R N 0.814 121.336 120.500 0.036 0.000 2.539 88 R HA 0.524 4.864 4.340 0.000 0.000 0.275 88 R C -1.099 175.238 176.300 0.061 0.000 1.077 88 R CA -0.526 55.592 56.100 0.030 0.000 1.097 88 R CB 0.500 30.791 30.300 -0.015 0.000 1.018 88 R HN 0.417 nan 8.270 nan 0.000 0.483 89 F N 0.870 120.774 119.950 -0.076 0.000 2.420 89 F HA 0.568 5.095 4.527 0.000 0.000 0.342 89 F C 0.062 175.813 175.800 -0.082 0.000 1.113 89 F CA -0.172 57.781 58.000 -0.078 0.000 1.059 89 F CB 1.438 40.388 39.000 -0.084 0.000 1.128 89 F HN 0.532 nan 8.300 nan 0.000 0.475 90 G N 6.335 114.586 108.800 -0.915 0.000 2.605 90 G HA2 0.697 4.657 3.960 0.000 0.000 0.296 90 G HA3 0.697 4.657 3.960 0.000 0.000 0.296 90 G C -1.848 172.485 174.900 -0.946 0.000 1.304 90 G CA -0.919 43.718 45.100 -0.772 0.000 0.941 90 G HN 0.795 nan 8.290 nan 0.000 0.475 91 L N -2.308 118.521 121.223 -0.655 0.000 2.510 91 L HA 0.668 5.008 4.340 0.000 0.000 0.252 91 L C -1.916 174.637 176.870 -0.530 0.000 1.091 91 L CA -1.436 53.120 54.840 -0.473 0.000 0.888 91 L CB 1.118 43.053 42.059 -0.207 0.000 1.507 91 L HN 0.570 nan 8.230 nan 0.000 0.407 92 Y N 0.173 120.421 120.300 -0.088 0.000 2.464 92 Y HA 0.635 5.185 4.550 0.000 0.000 0.326 92 Y C 1.183 177.058 175.900 -0.042 0.000 0.969 92 Y CA -0.139 57.923 58.100 -0.063 0.000 1.270 92 Y CB 1.899 40.326 38.460 -0.056 0.000 1.103 92 Y HN 0.796 nan 8.280 nan 0.000 0.491 93 A N 2.345 125.203 122.820 0.064 0.000 1.968 93 A HA -0.052 4.268 4.320 0.000 0.000 0.217 93 A C 0.630 178.247 177.584 0.055 0.000 1.169 93 A CA 0.893 52.955 52.037 0.041 0.000 0.638 93 A CB -0.064 18.943 19.000 0.012 0.000 0.812 93 A HN 0.678 nan 8.150 nan 0.000 0.446 94 N N 0.592 119.340 118.700 0.080 0.000 2.851 94 N HA 0.211 4.951 4.740 0.000 0.000 0.248 94 N C -2.458 173.089 175.510 0.060 0.000 1.221 94 N CA -1.048 52.036 53.050 0.057 0.000 0.847 94 N CB 1.007 39.520 38.487 0.043 0.000 1.150 94 N HN 0.270 nan 8.380 nan 0.000 0.507 95 P HA -0.064 nan 4.420 nan 0.000 0.236 95 P C -0.111 177.152 177.300 -0.063 0.000 1.172 95 P CA 0.416 63.493 63.100 -0.038 0.000 0.759 95 P CB 0.036 31.716 31.700 -0.033 0.000 0.843 96 S N -0.762 114.921 115.700 -0.028 0.000 2.457 96 S HA 0.688 5.158 4.470 0.000 0.000 0.289 96 S C 0.421 175.005 174.600 -0.027 0.000 1.163 96 S CA 0.002 58.185 58.200 -0.029 0.000 1.078 96 S CB 1.664 64.855 63.200 -0.014 0.000 0.987 96 S HN 0.383 nan 8.310 nan 0.000 0.482 97 G N 1.610 110.389 108.800 -0.036 0.000 2.356 97 G HA2 0.395 4.355 3.960 0.000 0.000 0.266 97 G HA3 0.395 4.355 3.960 0.000 0.000 0.266 97 G C -0.964 173.913 174.900 -0.037 0.000 1.312 97 G CA -0.296 44.787 45.100 -0.029 0.000 0.922 97 G HN 1.625 nan 8.290 nan 0.000 0.480 98 S N -0.909 114.774 115.700 -0.030 0.000 2.503 98 S HA 0.960 5.430 4.470 0.000 0.000 0.301 98 S C 0.198 174.779 174.600 -0.033 0.000 1.087 98 S CA 0.609 58.792 58.200 -0.029 0.000 1.042 98 S CB 1.640 64.830 63.200 -0.016 0.000 1.043 98 S HN 2.817 nan 8.310 nan 0.000 0.489 99 G N 0.602 109.380 108.800 -0.037 0.000 2.525 99 G HA2 0.132 4.092 3.960 0.000 0.000 0.685 99 G HA3 0.132 4.092 3.960 0.000 0.000 0.685 99 G C -1.028 173.833 174.900 -0.065 0.000 1.285 99 G CA -0.629 44.451 45.100 -0.034 0.000 0.849 99 G HN 1.289 nan 8.290 nan 0.000 0.653 100 V N 1.772 121.661 119.914 -0.042 0.000 2.637 100 V HA 0.299 4.419 4.120 0.000 0.000 0.296 100 V C 1.264 177.288 176.094 -0.116 0.000 1.046 100 V CA -0.136 62.130 62.300 -0.058 0.000 1.066 100 V CB 1.214 33.035 31.823 -0.004 0.000 0.968 100 V HN 0.597 nan 8.190 nan 0.000 0.483 101 L N 5.263 126.356 121.223 -0.217 0.000 2.295 101 L HA 0.420 4.760 4.340 0.000 0.000 0.288 101 L C 0.851 177.684 176.870 -0.061 0.000 1.079 101 L CA -0.176 54.401 54.840 -0.437 0.000 0.830 101 L CB 0.510 42.208 42.059 -0.603 0.000 1.200 101 L HN 0.785 nan 8.230 nan 0.000 0.438 102 A N 3.458 126.378 122.820 0.165 0.000 2.511 102 A HA 0.027 4.347 4.320 0.000 0.000 0.242 102 A C 0.272 177.966 177.584 0.184 0.000 1.069 102 A CA -0.200 51.943 52.037 0.176 0.000 0.763 102 A CB -0.043 19.049 19.000 0.154 0.000 1.001 102 A HN 0.806 nan 8.150 nan 0.000 0.498 103 N N 0.972 119.741 118.700 0.116 0.000 2.520 103 N HA 0.424 5.164 4.740 0.000 0.000 0.273 103 N C -0.081 175.484 175.510 0.091 0.000 1.155 103 N CA 0.742 53.849 53.050 0.096 0.000 0.967 103 N CB 0.662 39.193 38.487 0.073 0.000 1.092 103 N HN 0.766 nan 8.380 nan 0.000 0.457 104 T N -0.416 114.185 114.554 0.079 0.000 2.903 104 T HA 0.734 5.084 4.350 0.000 0.000 0.299 104 T C -0.656 174.156 174.700 0.186 0.000 1.093 104 T CA -0.916 61.230 62.100 0.077 0.000 1.002 104 T CB 1.169 69.960 68.868 -0.129 0.000 1.127 104 T HN 0.595 nan 8.240 nan 0.000 0.488 105 S N 1.986 117.833 115.700 0.244 0.000 2.618 105 S HA 0.873 5.343 4.470 0.000 0.000 0.277 105 S C -1.536 173.089 174.600 0.041 0.000 1.138 105 S CA -0.932 57.364 58.200 0.160 0.000 0.844 105 S CB 2.189 65.424 63.200 0.060 0.000 1.127 105 S HN 1.161 nan 8.310 nan 0.000 0.474 106 L N 1.677 122.694 121.223 -0.343 0.000 2.666 106 L HA 0.407 4.747 4.340 0.000 0.000 0.259 106 L C -1.977 174.436 176.870 -0.761 0.000 0.919 106 L CA -0.211 54.255 54.840 -0.624 0.000 0.927 106 L CB 2.159 43.487 42.059 -1.219 0.000 1.423 106 L HN 1.058 nan 8.230 nan 0.000 0.426 107 D N 3.950 124.160 120.400 -0.316 0.000 2.435 107 D HA 0.154 4.794 4.640 0.000 0.000 0.230 107 D C 1.034 177.303 176.300 -0.052 0.000 1.215 107 D CA -0.121 53.796 54.000 -0.137 0.000 0.947 107 D CB 0.251 41.088 40.800 0.061 0.000 1.048 107 D HN 0.373 nan 8.370 nan 0.000 0.512 108 F N 1.985 121.974 119.950 0.065 0.000 2.091 108 F HA -0.217 4.310 4.527 0.000 0.000 0.299 108 F C 2.341 178.204 175.800 0.106 0.000 1.103 108 F CA 0.776 58.800 58.000 0.040 0.000 1.228 108 F CB -0.317 38.672 39.000 -0.019 0.000 0.984 108 F HN 0.348 nan 8.300 nan 0.000 0.477 109 N N 0.060 118.942 118.700 0.302 0.000 2.084 109 N HA -0.218 4.522 4.740 0.000 0.000 0.190 109 N C 1.924 177.568 175.510 0.222 0.000 1.030 109 N CA 1.548 54.729 53.050 0.218 0.000 0.849 109 N CB -0.741 37.863 38.487 0.194 0.000 1.012 109 N HN 0.232 nan 8.380 nan 0.000 0.423 110 F N 1.350 121.369 119.950 0.115 0.000 2.065 110 F HA -0.259 4.268 4.527 0.000 0.000 0.298 110 F C 2.075 177.798 175.800 -0.128 0.000 1.112 110 F CA 1.581 59.592 58.000 0.019 0.000 1.212 110 F CB -0.642 38.270 39.000 -0.145 0.000 0.975 110 F HN 0.024 nan 8.300 nan 0.000 0.476 111 Y N 0.392 120.788 120.300 0.161 0.000 2.421 111 Y HA -0.177 4.373 4.550 0.000 0.000 0.292 111 Y C 2.842 178.690 175.900 -0.088 0.000 1.136 111 Y CA 1.309 59.402 58.100 -0.013 0.000 1.255 111 Y CB -0.673 37.805 38.460 0.030 0.000 0.991 111 Y HN 0.236 nan 8.280 nan 0.000 0.552 112 S N -0.982 114.768 115.700 0.082 0.000 2.481 112 S HA -0.069 4.401 4.470 0.000 0.000 0.231 112 S C 1.347 175.915 174.600 -0.053 0.000 0.996 112 S CA 0.905 59.121 58.200 0.027 0.000 0.942 112 S CB -0.306 62.922 63.200 0.045 0.000 0.768 112 S HN 0.513 nan 8.310 nan 0.000 0.520 113 L N 0.266 121.417 121.223 -0.121 0.000 3.086 113 L HA 0.451 4.791 4.340 0.000 0.000 0.274 113 L C 0.937 177.625 176.870 -0.304 0.000 1.184 113 L CA 0.004 54.765 54.840 -0.133 0.000 1.002 113 L CB 0.310 42.324 42.059 -0.076 0.000 1.383 113 L HN 0.317 nan 8.230 nan 0.000 0.582 114 A N 0.627 123.041 122.820 -0.676 0.000 3.048 114 A HA 0.139 4.459 4.320 0.000 0.000 0.264 114 A C 0.930 177.798 177.584 -1.193 0.000 1.796 114 A CA -0.391 50.760 52.037 -1.476 0.000 1.445 114 A CB -1.248 16.793 19.000 -1.599 0.000 1.074 114 A HN 0.548 nan 8.150 nan 0.000 0.621 115 C N 0.406 119.203 119.300 -0.839 0.000 2.687 115 C HA 0.700 5.160 4.460 0.000 0.000 0.465 115 C C -0.072 174.815 174.990 -0.172 0.000 1.304 115 C CA -1.206 57.605 59.018 -0.345 0.000 1.620 115 C CB -2.737 24.951 27.740 -0.087 0.000 2.212 115 C HN 0.597 nan 8.230 nan 0.000 0.616 116 F N -3.626 116.305 119.950 -0.032 0.000 2.713 116 F HA 0.624 5.151 4.527 0.000 0.000 0.311 116 F C 0.562 176.351 175.800 -0.018 0.000 1.141 116 F CA -1.140 56.865 58.000 0.007 0.000 0.939 116 F CB 0.307 39.335 39.000 0.047 0.000 1.325 116 F HN -0.164 nan 8.300 nan 0.000 0.453 117 T N -1.279 113.396 114.554 0.201 0.000 2.976 117 T HA 0.145 4.495 4.350 0.000 0.000 0.257 117 T C -0.519 174.056 174.700 -0.208 0.000 1.051 117 T CA 1.282 63.292 62.100 -0.151 0.000 1.141 117 T CB -0.231 68.338 68.868 -0.499 0.000 0.881 117 T HN 0.461 nan 8.240 nan 0.000 0.461 118 Y N -0.356 120.207 120.300 0.439 0.000 2.524 118 Y HA 0.663 5.213 4.550 0.000 0.000 0.344 118 Y C -0.738 175.477 175.900 0.525 0.000 1.012 118 Y CA -2.389 55.939 58.100 0.380 0.000 1.068 118 Y CB 1.371 39.931 38.460 0.167 0.000 1.249 118 Y HN 0.078 nan 8.280 nan 0.000 0.468 119 F N 1.542 121.720 119.950 0.380 0.000 2.631 119 F HA 0.754 5.281 4.527 0.000 0.000 0.308 119 F C -1.338 174.488 175.800 0.044 0.000 1.097 119 F CA -0.856 57.268 58.000 0.207 0.000 0.952 119 F CB 1.863 41.024 39.000 0.269 0.000 1.307 119 F HN 0.528 nan 8.300 nan 0.000 0.450 120 R N 2.927 123.013 120.500 -0.691 0.000 2.629 120 R HA 0.686 5.026 4.340 0.000 0.000 0.266 120 R C -1.885 174.083 176.300 -0.555 0.000 1.051 120 R CA -0.201 55.509 56.100 -0.649 0.000 0.895 120 R CB 2.019 31.942 30.300 -0.630 0.000 1.246 120 R HN 1.049 nan 8.270 nan 0.000 0.459 121 S N 1.332 117.043 115.700 0.019 0.000 2.656 121 S HA 0.322 4.792 4.470 0.000 0.000 0.265 121 S C -1.748 173.250 174.600 0.663 0.000 1.110 121 S CA -1.103 57.244 58.200 0.246 0.000 0.821 121 S CB 1.364 64.717 63.200 0.255 0.000 1.099 121 S HN 0.477 nan 8.310 nan 0.000 0.471 122 D N 0.013 120.674 120.400 0.436 0.000 2.388 122 D HA 0.699 5.339 4.640 0.000 0.000 0.254 122 D C -0.851 175.553 176.300 0.174 0.000 1.111 122 D CA -0.223 54.030 54.000 0.422 0.000 0.993 122 D CB 1.216 42.157 40.800 0.234 0.000 1.118 122 D HN 0.477 nan 8.370 nan 0.000 0.502 123 L N 0.813 121.999 121.223 -0.062 0.000 2.376 123 L HA 0.251 4.591 4.340 0.000 0.000 0.275 123 L C -0.556 176.148 176.870 -0.276 0.000 0.987 123 L CA -0.460 54.134 54.840 -0.409 0.000 0.828 123 L CB 1.682 43.153 42.059 -0.981 0.000 1.249 123 L HN 0.274 nan 8.230 nan 0.000 0.409 124 E N 4.050 124.085 120.200 -0.275 0.000 2.167 124 E HA 0.500 4.850 4.350 0.000 0.000 0.284 124 E C -1.540 174.861 176.600 -0.332 0.000 1.016 124 E CA -0.567 55.688 56.400 -0.242 0.000 0.817 124 E CB 1.207 30.804 29.700 -0.172 0.000 1.080 124 E HN 0.468 nan 8.360 nan 0.000 0.397 125 V N 4.238 123.885 119.914 -0.444 0.000 2.435 125 V HA 0.389 4.509 4.120 0.000 0.000 0.290 125 V C -0.243 175.542 176.094 -0.515 0.000 1.030 125 V CA -0.553 61.446 62.300 -0.502 0.000 0.881 125 V CB 1.951 33.385 31.823 -0.648 0.000 0.983 125 V HN 0.762 nan 8.190 nan 0.000 0.445 126 T N 3.837 118.223 114.554 -0.281 0.000 2.879 126 T HA 0.561 4.911 4.350 0.000 0.000 0.290 126 T C -0.651 174.017 174.700 -0.053 0.000 0.993 126 T CA -0.439 61.548 62.100 -0.189 0.000 0.975 126 T CB 1.701 70.480 68.868 -0.148 0.000 0.981 126 T HN 0.316 nan 8.240 nan 0.000 0.439 127 V N 3.811 123.711 119.914 -0.024 0.000 2.384 127 V HA 0.544 4.664 4.120 0.000 0.000 0.287 127 V C -0.247 175.927 176.094 0.132 0.000 1.020 127 V CA -0.702 61.641 62.300 0.072 0.000 0.850 127 V CB 1.629 33.530 31.823 0.129 0.000 0.987 127 V HN 0.729 nan 8.190 nan 0.000 0.436 128 V N 3.538 123.501 119.914 0.082 0.000 2.495 128 V HA 0.451 4.571 4.120 0.000 0.000 0.298 128 V C 0.396 176.450 176.094 -0.066 0.000 1.031 128 V CA -0.448 61.885 62.300 0.055 0.000 0.871 128 V CB 2.088 33.948 31.823 0.061 0.000 0.988 128 V HN 0.880 nan 8.190 nan 0.000 0.432 129 S N 3.834 119.485 115.700 -0.083 0.000 2.564 129 S HA 0.387 4.857 4.470 0.000 0.000 0.278 129 S C 0.483 175.042 174.600 -0.068 0.000 1.333 129 S CA -0.375 57.717 58.200 -0.181 0.000 1.048 129 S CB 0.324 63.480 63.200 -0.074 0.000 0.900 129 S HN 0.622 nan 8.310 nan 0.000 0.505 130 L N 3.386 124.568 121.223 -0.069 0.000 2.769 130 L HA 0.398 4.738 4.340 0.000 0.000 0.240 130 L C 0.156 177.026 176.870 -0.000 0.000 1.163 130 L CA -0.021 54.809 54.840 -0.015 0.000 0.962 130 L CB 0.035 42.093 42.059 -0.002 0.000 1.258 130 L HN 0.556 nan 8.230 nan 0.000 0.513 131 E N 0.383 120.576 120.200 -0.012 0.000 2.256 131 E HA 0.457 4.807 4.350 0.000 0.000 0.267 131 E C -2.463 174.148 176.600 0.018 0.000 0.892 131 E CA -2.157 54.247 56.400 0.007 0.000 0.775 131 E CB 1.588 31.286 29.700 -0.002 0.000 1.207 131 E HN -0.189 nan 8.360 nan 0.000 0.420 132 P HA 0.098 nan 4.420 nan 0.000 0.275 132 P C -0.725 176.599 177.300 0.041 0.000 1.227 132 P CA -0.086 63.032 63.100 0.030 0.000 0.781 132 P CB 0.335 32.050 31.700 0.025 0.000 0.906 133 D N 0.225 120.653 120.400 0.047 0.000 2.704 133 D HA -0.199 4.441 4.640 0.000 0.000 0.232 133 D C -0.210 176.135 176.300 0.075 0.000 1.183 133 D CA 0.756 54.790 54.000 0.056 0.000 0.647 133 D CB -0.568 40.258 40.800 0.044 0.000 1.013 133 D HN 0.184 nan 8.370 nan 0.000 0.415 134 L N 0.499 121.783 121.223 0.103 0.000 2.312 134 L HA 0.335 4.675 4.340 0.000 0.000 0.281 134 L C 0.183 177.184 176.870 0.219 0.000 1.070 134 L CA -0.079 54.847 54.840 0.144 0.000 0.805 134 L CB 1.377 43.509 42.059 0.123 0.000 1.174 134 L HN 0.020 nan 8.230 nan 0.000 0.434 135 E N 4.787 125.098 120.200 0.184 0.000 2.114 135 E HA 0.436 4.786 4.350 0.000 0.000 0.266 135 E C -1.592 175.110 176.600 0.170 0.000 0.896 135 E CA -0.524 55.952 56.400 0.128 0.000 0.750 135 E CB 0.653 30.404 29.700 0.086 0.000 1.121 135 E HN 0.503 nan 8.360 nan 0.000 0.413 136 F N 2.200 122.104 119.950 -0.077 0.000 2.675 136 F HA 0.907 5.434 4.527 0.000 0.000 0.324 136 F C -1.236 174.349 175.800 -0.359 0.000 1.106 136 F CA -1.183 56.700 58.000 -0.194 0.000 0.970 136 F CB 0.914 39.812 39.000 -0.169 0.000 1.385 136 F HN 0.299 nan 8.300 nan 0.000 0.489 137 A N 0.671 123.093 122.820 -0.663 0.000 2.469 137 A HA 0.836 5.156 4.320 0.000 0.000 0.299 137 A C -1.888 175.207 177.584 -0.816 0.000 1.098 137 A CA -0.894 50.472 52.037 -1.120 0.000 0.737 137 A CB 1.715 19.464 19.000 -2.085 0.000 1.312 137 A HN 0.846 nan 8.150 nan 0.000 0.414 138 V N 0.461 120.041 119.914 -0.557 0.000 2.555 138 V HA 0.762 4.882 4.120 0.000 0.000 0.302 138 V C 0.663 176.632 176.094 -0.208 0.000 1.038 138 V CA 0.065 62.228 62.300 -0.229 0.000 0.887 138 V CB 1.880 33.722 31.823 0.031 0.000 0.991 138 V HN 1.309 nan 8.190 nan 0.000 0.434 139 G N 2.120 110.677 108.800 -0.404 0.000 2.473 139 G HA2 0.693 4.653 3.960 0.000 0.000 0.321 139 G HA3 0.693 4.653 3.960 0.000 0.000 0.321 139 G C -2.109 172.550 174.900 -0.401 0.000 1.200 139 G CA -0.654 44.112 45.100 -0.556 0.000 0.963 139 G HN 0.817 nan 8.290 nan 0.000 0.483 140 W N 2.082 123.287 121.300 -0.157 0.000 3.573 140 W HA 0.641 5.301 4.660 0.000 0.000 0.306 140 W C -2.067 174.577 176.519 0.208 0.000 1.227 140 W CA -1.561 55.784 57.345 0.000 0.000 1.212 140 W CB 1.393 30.864 29.460 0.018 0.000 1.331 140 W HN 0.610 nan 8.180 nan 0.000 0.524 141 F N 3.683 123.198 119.950 -0.725 0.000 2.565 141 F HA 0.886 5.413 4.527 0.000 0.000 0.313 141 F C -2.703 172.195 175.800 -1.504 0.000 1.091 141 F CA -3.442 54.030 58.000 -0.879 0.000 0.915 141 F CB 0.819 39.641 39.000 -0.296 0.000 1.208 141 F HN 0.010 nan 8.300 nan 0.000 0.453 142 P HA 0.050 nan 4.420 nan 0.000 0.269 142 P C -0.212 176.958 177.300 -0.217 0.000 1.217 142 P CA -0.239 62.477 63.100 -0.642 0.000 0.783 142 P CB 0.713 32.250 31.700 -0.271 0.000 0.898 143 S N 0.916 116.546 115.700 -0.117 0.000 2.558 143 S HA 0.309 4.779 4.470 0.000 0.000 0.288 143 S C 1.491 176.015 174.600 -0.127 0.000 1.318 143 S CA 0.940 59.093 58.200 -0.078 0.000 1.056 143 S CB -1.338 61.767 63.200 -0.159 0.000 0.853 143 S HN 0.906 nan 8.310 nan 0.000 0.505 144 G N 2.552 111.308 108.800 -0.073 0.000 2.205 144 G HA2 -0.268 3.692 3.960 0.000 0.000 0.261 144 G HA3 -0.268 3.692 3.960 0.000 0.000 0.261 144 G C 0.387 175.210 174.900 -0.127 0.000 0.980 144 G CA 0.611 45.596 45.100 -0.191 0.000 0.632 144 G HN 1.133 nan 8.290 nan 0.000 0.533 145 S N 0.004 115.653 115.700 -0.085 0.000 2.677 145 S HA 0.786 5.256 4.470 0.000 0.000 0.290 145 S C -0.022 174.344 174.600 -0.389 0.000 1.124 145 S CA 0.547 58.641 58.200 -0.177 0.000 1.017 145 S CB 1.282 64.402 63.200 -0.134 0.000 1.215 145 S HN 1.085 nan 8.310 nan 0.000 0.524 146 E N -0.414 119.305 120.200 -0.803 0.000 2.430 146 E HA 0.275 4.625 4.350 0.000 0.000 0.279 146 E C -1.830 173.842 176.600 -1.545 0.000 1.003 146 E CA -0.915 54.679 56.400 -1.343 0.000 0.801 146 E CB 0.632 29.887 29.700 -0.742 0.000 1.313 146 E HN 0.620 nan 8.360 nan 0.000 0.459 147 Y N 1.500 120.832 120.300 -1.612 0.000 2.442 147 Y HA 0.134 4.684 4.550 0.000 0.000 0.330 147 Y C -0.103 175.546 175.900 -0.417 0.000 1.129 147 Y CA -0.048 57.583 58.100 -0.782 0.000 1.365 147 Y CB 1.130 39.294 38.460 -0.494 0.000 1.233 147 Y HN 0.558 nan 8.280 nan 0.000 0.529 148 Q N 5.625 124.970 119.800 -0.758 0.000 2.377 148 Q HA 0.506 4.846 4.340 0.000 0.000 0.249 148 Q C -0.748 174.847 176.000 -0.676 0.000 1.005 148 Q CA -0.238 55.240 55.803 -0.543 0.000 0.912 148 Q CB 0.656 29.189 28.738 -0.343 0.000 1.223 148 Q HN 0.806 nan 8.270 nan 0.000 0.459 149 A N 3.284 125.923 122.820 -0.301 0.000 2.275 149 A HA 0.797 5.117 4.320 0.000 0.000 0.282 149 A C 0.200 177.857 177.584 0.122 0.000 1.275 149 A CA 0.338 52.369 52.037 -0.010 0.000 0.842 149 A CB 0.273 19.372 19.000 0.164 0.000 1.280 149 A HN 1.185 nan 8.150 nan 0.000 0.508 150 S N -2.604 113.205 115.700 0.182 0.000 3.795 150 S HA 0.031 4.501 4.470 0.000 0.000 0.639 150 S C 0.016 174.738 174.600 0.204 0.000 2.014 150 S CA 1.108 59.440 58.200 0.221 0.000 2.183 150 S CB -1.551 61.817 63.200 0.280 0.000 0.328 150 S HN 2.799 nan 8.310 nan 0.000 1.794 151 S N 0.076 115.830 115.700 0.090 0.000 2.643 151 S HA 0.824 5.294 4.470 0.000 0.000 0.270 151 S C -1.269 173.080 174.600 -0.418 0.000 1.166 151 S CA -0.480 57.506 58.200 -0.357 0.000 0.815 151 S CB 1.564 64.672 63.200 -0.153 0.000 1.139 151 S HN 1.544 nan 8.310 nan 0.000 0.472 152 F N 0.598 120.089 119.950 -0.764 0.000 2.593 152 F HA 0.758 5.285 4.527 0.000 0.000 0.320 152 F C -1.137 174.323 175.800 -0.567 0.000 1.060 152 F CA -1.007 56.639 58.000 -0.590 0.000 0.940 152 F CB 1.967 40.574 39.000 -0.655 0.000 1.268 152 F HN 0.570 nan 8.300 nan 0.000 0.475 153 V N 4.847 123.835 119.914 -1.543 0.000 2.370 153 V HA 0.308 4.428 4.120 0.000 0.000 0.279 153 V C -1.286 174.187 176.094 -1.035 0.000 1.029 153 V CA -0.538 61.088 62.300 -1.123 0.000 0.870 153 V CB 0.746 31.980 31.823 -0.982 0.000 0.984 153 V HN 0.592 nan 8.190 nan 0.000 0.451 154 Y N 2.087 122.172 120.300 -0.359 0.000 2.338 154 Y HA 0.400 4.950 4.550 0.000 0.000 0.333 154 Y C 0.538 176.342 175.900 -0.161 0.000 0.968 154 Y CA -0.944 57.050 58.100 -0.177 0.000 1.123 154 Y CB 1.461 39.870 38.460 -0.086 0.000 1.165 154 Y HN 0.818 nan 8.280 nan 0.000 0.452 155 D N 2.822 123.223 120.400 0.001 0.000 2.689 155 D HA -0.239 4.401 4.640 0.000 0.000 0.237 155 D C 0.241 176.502 176.300 -0.066 0.000 1.148 155 D CA 1.313 55.299 54.000 -0.022 0.000 0.656 155 D CB -0.368 40.438 40.800 0.010 0.000 1.050 155 D HN 0.683 nan 8.370 nan 0.000 0.426 156 Q N -2.551 117.167 119.800 -0.137 0.000 2.452 156 Q HA -0.213 4.127 4.340 0.000 0.000 0.248 156 Q C -0.278 175.636 176.000 -0.144 0.000 0.874 156 Q CA 1.242 56.950 55.803 -0.158 0.000 1.208 156 Q CB -1.549 27.138 28.738 -0.086 0.000 1.569 156 Q HN 0.684 nan 8.270 nan 0.000 0.579 157 L N 0.742 121.874 121.223 -0.151 0.000 2.334 157 L HA 0.412 4.752 4.340 0.000 0.000 0.276 157 L C 0.584 177.336 176.870 -0.197 0.000 1.014 157 L CA -0.710 54.077 54.840 -0.088 0.000 0.815 157 L CB 1.396 43.436 42.059 -0.031 0.000 1.268 157 L HN 0.036 nan 8.230 nan 0.000 0.428 158 H N 2.755 121.758 119.070 -0.111 0.000 2.604 158 H HA 0.291 4.847 4.556 0.000 0.000 0.306 158 H C -0.822 174.408 175.328 -0.162 0.000 1.075 158 H CA -0.313 55.644 56.048 -0.151 0.000 1.357 158 H CB 1.855 31.543 29.762 -0.124 0.000 1.426 158 H HN 0.181 nan 8.280 nan 0.000 0.470 159 V N 7.227 127.059 119.914 -0.137 0.000 2.350 159 V HA 0.175 4.295 4.120 0.000 0.000 0.285 159 V C -2.108 173.793 176.094 -0.322 0.000 1.014 159 V CA -1.972 60.156 62.300 -0.287 0.000 0.831 159 V CB 1.469 33.138 31.823 -0.257 0.000 1.000 159 V HN 0.616 nan 8.190 nan 0.000 0.433 160 P HA 0.110 nan 4.420 nan 0.000 0.267 160 P C 0.488 177.629 177.300 -0.265 0.000 1.200 160 P CA 0.194 63.086 63.100 -0.348 0.000 0.772 160 P CB 0.380 31.644 31.700 -0.727 0.000 0.855 161 F N 0.765 120.660 119.950 -0.090 0.000 2.546 161 F HA -0.145 4.382 4.527 0.000 0.000 0.298 161 F C 2.240 178.052 175.800 0.020 0.000 1.120 161 F CA 0.787 58.780 58.000 -0.012 0.000 1.456 161 F CB -0.520 38.447 39.000 -0.055 0.000 1.088 161 F HN 0.540 nan 8.300 nan 0.000 0.572 162 H N -2.846 116.296 119.070 0.119 0.000 2.563 162 H HA -0.072 4.484 4.556 0.000 0.000 0.272 162 H C 1.360 176.651 175.328 -0.062 0.000 1.005 162 H CA 0.347 56.400 56.048 0.008 0.000 1.171 162 H CB -0.557 29.188 29.762 -0.029 0.000 1.351 162 H HN 0.259 nan 8.280 nan 0.000 0.602 163 F N 1.587 121.591 119.950 0.090 0.000 2.664 163 F HA 0.097 4.624 4.527 0.000 0.000 0.296 163 F C 1.443 177.424 175.800 0.301 0.000 1.125 163 F CA 0.528 58.669 58.000 0.234 0.000 1.444 163 F CB 0.681 39.802 39.000 0.201 0.000 1.114 163 F HN 0.145 nan 8.300 nan 0.000 0.576 164 T N -1.705 113.091 114.554 0.405 0.000 2.724 164 T HA 0.729 5.079 4.350 0.000 0.000 0.274 164 T C -0.201 174.645 174.700 0.244 0.000 0.984 164 T CA 0.117 62.406 62.100 0.314 0.000 1.024 164 T CB 1.200 70.243 68.868 0.293 0.000 1.320 164 T HN 0.345 nan 8.240 nan 0.000 0.555 165 G N 0.449 109.356 108.800 0.179 0.000 2.316 165 G HA2 0.064 4.024 3.960 0.000 0.000 0.349 165 G HA3 0.064 4.024 3.960 0.000 0.000 0.349 165 G C -0.337 174.628 174.900 0.108 0.000 1.274 165 G CA -0.267 44.907 45.100 0.124 0.000 1.018 165 G HN 0.686 nan 8.290 nan 0.000 0.486 166 R N -0.329 120.224 120.500 0.089 0.000 2.437 166 R HA 0.245 4.585 4.340 0.000 0.000 0.257 166 R C 0.895 177.264 176.300 0.114 0.000 0.927 166 R CA 0.768 56.918 56.100 0.083 0.000 1.078 166 R CB 0.865 31.195 30.300 0.051 0.000 1.161 166 R HN 0.759 nan 8.270 nan 0.000 0.529 167 T N -0.554 114.092 114.554 0.153 0.000 2.944 167 T HA 0.434 4.784 4.350 0.000 0.000 0.284 167 T C -2.616 172.213 174.700 0.215 0.000 1.010 167 T CA -2.271 59.967 62.100 0.230 0.000 1.025 167 T CB 1.729 70.756 68.868 0.265 0.000 1.079 167 T HN -0.251 nan 8.240 nan 0.000 0.516 168 P HA 0.284 nan 4.420 nan 0.000 0.262 168 P C -0.638 176.684 177.300 0.036 0.000 1.182 168 P CA 0.013 63.115 63.100 0.003 0.000 0.761 168 P CB 0.247 31.776 31.700 -0.285 0.000 0.795 169 R N 2.305 122.818 120.500 0.022 0.000 2.514 169 R HA 0.699 5.039 4.340 0.000 0.000 0.296 169 R C -1.128 175.167 176.300 -0.009 0.000 1.012 169 R CA -0.490 55.633 56.100 0.039 0.000 0.897 169 R CB 1.746 32.171 30.300 0.209 0.000 1.184 169 R HN 0.439 nan 8.270 nan 0.000 0.440 170 A N 4.190 126.925 122.820 -0.141 0.000 2.285 170 A HA 0.557 4.877 4.320 0.000 0.000 0.310 170 A C -1.160 176.263 177.584 -0.268 0.000 1.266 170 A CA -0.488 51.503 52.037 -0.076 0.000 0.832 170 A CB 0.255 19.278 19.000 0.039 0.000 1.163 170 A HN 0.574 nan 8.150 nan 0.000 0.499 171 F N 2.246 122.089 119.950 -0.178 0.000 2.404 171 F HA 0.534 5.061 4.527 0.000 0.000 0.358 171 F C 0.984 176.614 175.800 -0.284 0.000 1.120 171 F CA -0.101 57.743 58.000 -0.260 0.000 1.144 171 F CB 1.334 40.242 39.000 -0.155 0.000 1.133 171 F HN 0.679 nan 8.300 nan 0.000 0.495 172 A N 2.369 124.974 122.820 -0.358 0.000 2.287 172 A HA 0.614 4.934 4.320 0.000 0.000 0.273 172 A C 0.250 177.713 177.584 -0.202 0.000 1.091 172 A CA -0.450 51.369 52.037 -0.363 0.000 0.817 172 A CB 0.232 18.779 19.000 -0.756 0.000 1.069 172 A HN 0.758 nan 8.150 nan 0.000 0.492 173 S N 0.934 116.560 115.700 -0.122 0.000 2.624 173 S HA 0.311 4.781 4.470 0.000 0.000 0.263 173 S C 0.157 174.730 174.600 -0.045 0.000 1.287 173 S CA -0.669 57.498 58.200 -0.056 0.000 0.990 173 S CB 0.458 63.639 63.200 -0.032 0.000 0.950 173 S HN 0.661 nan 8.310 nan 0.000 0.561 174 K N 0.487 120.884 120.400 -0.004 0.000 2.436 174 K HA 0.209 4.529 4.320 0.000 0.000 0.282 174 K C 1.324 177.946 176.600 0.035 0.000 1.044 174 K CA 1.184 57.487 56.287 0.026 0.000 1.028 174 K CB -0.269 32.252 32.500 0.034 0.000 0.919 174 K HN 1.201 nan 8.250 nan 0.000 0.474 175 G N 2.823 111.664 108.800 0.070 0.000 2.184 175 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 175 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 175 G C 0.473 175.414 174.900 0.069 0.000 0.975 175 G CA 0.279 45.424 45.100 0.075 0.000 0.642 175 G HN 0.877 nan 8.290 nan 0.000 0.536 176 G N -0.718 108.107 108.800 0.042 0.000 2.543 176 G HA2 0.635 4.596 3.960 0.000 0.000 0.290 176 G HA3 0.635 4.596 3.960 0.000 0.000 0.290 176 G C -0.020 174.910 174.900 0.051 0.000 1.310 176 G CA -0.260 44.849 45.100 0.014 0.000 1.025 176 G HN 0.472 nan 8.290 nan 0.000 0.502 177 K N -1.656 118.752 120.400 0.013 0.000 2.352 177 K HA 0.657 4.977 4.320 0.000 0.000 0.240 177 K C -1.357 175.229 176.600 -0.024 0.000 1.017 177 K CA -0.781 55.541 56.287 0.058 0.000 0.851 177 K CB 2.674 35.193 32.500 0.032 0.000 1.261 177 K HN 0.204 nan 8.250 nan 0.000 0.451 178 V N 0.647 120.569 119.914 0.014 0.000 2.604 178 V HA 0.520 4.640 4.120 0.000 0.000 0.305 178 V C -0.942 175.106 176.094 -0.076 0.000 1.043 178 V CA -0.461 61.825 62.300 -0.023 0.000 0.888 178 V CB 1.820 33.639 31.823 -0.007 0.000 0.995 178 V HN 0.798 nan 8.190 nan 0.000 0.429 179 S N 4.484 120.142 115.700 -0.069 0.000 2.543 179 S HA 0.907 5.377 4.470 0.000 0.000 0.271 179 S C -1.343 173.216 174.600 -0.070 0.000 1.148 179 S CA -0.490 57.592 58.200 -0.197 0.000 0.914 179 S CB 1.227 64.354 63.200 -0.122 0.000 1.096 179 S HN 0.953 nan 8.310 nan 0.000 0.471 180 F N 1.069 120.959 119.950 -0.099 0.000 2.799 180 F HA 0.734 5.261 4.527 0.000 0.000 0.316 180 F C -1.554 174.161 175.800 -0.141 0.000 1.155 180 F CA -1.186 56.746 58.000 -0.113 0.000 0.916 180 F CB 0.758 39.683 39.000 -0.126 0.000 1.294 180 F HN 0.440 nan 8.300 nan 0.000 0.447 181 V N 3.198 123.212 119.914 0.166 0.000 2.581 181 V HA 0.757 4.877 4.120 0.000 0.000 0.303 181 V C -1.110 175.025 176.094 0.068 0.000 1.041 181 V CA -0.829 61.500 62.300 0.048 0.000 0.907 181 V CB 1.892 33.723 31.823 0.013 0.000 0.994 181 V HN 0.770 nan 8.190 nan 0.000 0.442 182 L N 7.977 129.200 121.223 0.000 0.000 2.342 182 L HA 0.671 5.011 4.340 0.000 0.000 0.271 182 L C -2.380 174.562 176.870 0.120 0.000 1.008 182 L CA -1.818 52.993 54.840 -0.047 0.000 0.818 182 L CB 2.650 44.593 42.059 -0.195 0.000 1.296 182 L HN 0.506 nan 8.230 nan 0.000 0.427 183 P HA -0.011 nan 4.420 nan 0.000 0.282 183 P C -1.032 176.534 177.300 0.443 0.000 1.259 183 P CA -0.703 62.566 63.100 0.282 0.000 0.826 183 P CB 0.978 32.794 31.700 0.194 0.000 1.064 184 W N 4.580 126.064 121.300 0.307 0.000 2.505 184 W HA -0.005 4.656 4.660 0.000 0.000 0.332 184 W C 0.104 176.675 176.519 0.088 0.000 1.434 184 W CA 0.370 57.815 57.345 0.168 0.000 1.320 184 W CB 0.034 29.548 29.460 0.089 0.000 1.363 184 W HN 0.479 nan 8.180 nan 0.000 0.565 185 N N 3.793 122.203 118.700 -0.484 0.000 2.159 185 N HA -0.079 4.661 4.740 0.000 0.000 0.217 185 N C 0.329 175.546 175.510 -0.487 0.000 1.223 185 N CA -0.286 52.587 53.050 -0.296 0.000 0.896 185 N CB 0.191 38.707 38.487 0.048 0.000 1.064 185 N HN 0.206 nan 8.380 nan 0.000 0.518 186 S N 0.901 116.013 115.700 -0.980 0.000 2.576 186 S HA 0.096 4.566 4.470 0.000 0.000 0.272 186 S C 1.669 176.047 174.600 -0.370 0.000 1.352 186 S CA -0.236 57.554 58.200 -0.682 0.000 1.021 186 S CB 1.007 63.676 63.200 -0.885 0.000 0.887 186 S HN 0.168 nan 8.310 nan 0.000 0.542 187 V N 1.433 121.204 119.914 -0.238 0.000 3.041 187 V HA 0.187 4.307 4.120 0.000 0.000 0.260 187 V C 0.998 177.080 176.094 -0.020 0.000 1.105 187 V CA 0.601 62.828 62.300 -0.123 0.000 1.125 187 V CB -0.977 30.760 31.823 -0.143 0.000 0.730 187 V HN 0.594 nan 8.190 nan 0.000 0.479 188 S N 0.968 116.676 115.700 0.014 0.000 2.603 188 S HA 0.319 4.789 4.470 0.000 0.000 0.268 188 S C 1.363 176.113 174.600 0.249 0.000 1.317 188 S CA 0.254 58.513 58.200 0.099 0.000 1.012 188 S CB 1.517 64.775 63.200 0.097 0.000 0.926 188 S HN 0.579 nan 8.310 nan 0.000 0.539 189 S N 0.291 116.046 115.700 0.092 0.000 2.395 189 S HA 0.071 4.541 4.470 0.000 0.000 0.225 189 S C 0.688 175.169 174.600 -0.199 0.000 1.027 189 S CA 0.502 58.696 58.200 -0.011 0.000 0.965 189 S CB -0.113 62.984 63.200 -0.172 0.000 0.812 189 S HN 0.704 nan 8.310 nan 0.000 0.482 190 V N -1.211 118.586 119.914 -0.195 0.000 3.181 190 V HA 0.665 4.785 4.120 0.000 0.000 0.308 190 V C -0.966 175.122 176.094 -0.011 0.000 1.214 190 V CA -1.401 60.668 62.300 -0.385 0.000 1.053 190 V CB 1.851 33.389 31.823 -0.475 0.000 1.069 190 V HN 0.187 nan 8.190 nan 0.000 0.441 191 L N 3.582 124.815 121.223 0.017 0.000 2.264 191 L HA 0.653 4.993 4.340 0.000 0.000 0.289 191 L C -2.388 174.667 176.870 0.309 0.000 1.044 191 L CA -1.748 53.252 54.840 0.267 0.000 0.807 191 L CB 2.004 44.264 42.059 0.335 0.000 1.192 191 L HN 0.634 nan 8.230 nan 0.000 0.425 192 P HA 0.054 nan 4.420 nan 0.000 0.286 192 P C 0.765 178.205 177.300 0.234 0.000 1.321 192 P CA -0.295 62.969 63.100 0.273 0.000 0.790 192 P CB 1.616 33.429 31.700 0.189 0.000 0.897 193 V N 3.831 123.888 119.914 0.238 0.000 2.392 193 V HA -0.165 3.955 4.120 0.000 0.000 0.249 193 V C 1.490 177.764 176.094 0.299 0.000 1.059 193 V CA 1.728 64.179 62.300 0.252 0.000 1.051 193 V CB -0.854 31.055 31.823 0.145 0.000 0.658 193 V HN 0.666 nan 8.190 nan 0.000 0.455 194 R N -1.571 119.056 120.500 0.211 0.000 2.744 194 R HA 0.446 4.786 4.340 0.000 0.000 0.279 194 R C -2.015 174.463 176.300 0.297 0.000 0.977 194 R CA -0.737 55.494 56.100 0.220 0.000 0.906 194 R CB 1.838 32.221 30.300 0.138 0.000 1.197 194 R HN 0.157 nan 8.270 nan 0.000 0.463 195 W N 0.737 122.077 121.300 0.067 0.000 3.138 195 W HA 0.561 5.221 4.660 0.000 0.000 0.331 195 W C -0.335 176.221 176.519 0.061 0.000 1.166 195 W CA -0.590 56.801 57.345 0.076 0.000 1.212 195 W CB 2.375 31.896 29.460 0.102 0.000 1.399 195 W HN 0.868 nan 8.180 nan 0.000 0.514 196 G N 1.669 110.213 108.800 -0.427 0.000 3.228 196 G HA2 0.375 4.335 3.960 0.000 0.000 0.245 196 G HA3 0.375 4.335 3.960 0.000 0.000 0.245 196 G C 0.200 174.668 174.900 -0.721 0.000 1.051 196 G CA 0.333 45.180 45.100 -0.422 0.000 0.809 196 G HN 0.702 nan 8.290 nan 0.000 0.531 197 G N -0.143 107.686 108.800 -1.618 0.000 2.630 197 G HA2 0.663 4.623 3.960 0.000 0.000 0.223 197 G HA3 0.663 4.623 3.960 0.000 0.000 0.223 197 G C -0.550 173.729 174.900 -1.034 0.000 1.434 197 G CA 0.013 44.273 45.100 -1.399 0.000 1.057 197 G HN 0.883 nan 8.290 nan 0.000 0.570 198 A N -1.518 120.992 122.820 -0.517 0.000 2.517 198 A HA 0.571 4.891 4.320 0.000 0.000 0.297 198 A C 0.467 178.227 177.584 0.294 0.000 1.050 198 A CA 0.419 52.462 52.037 0.010 0.000 0.694 198 A CB 1.300 20.287 19.000 -0.020 0.000 1.277 198 A HN 1.404 nan 8.150 nan 0.000 0.400 199 S N 0.695 116.610 115.700 0.358 0.000 2.562 199 S HA 0.210 4.680 4.470 0.000 0.000 0.221 199 S C 0.509 175.194 174.600 0.142 0.000 0.975 199 S CA 0.564 58.919 58.200 0.259 0.000 0.918 199 S CB -0.318 62.972 63.200 0.150 0.000 0.772 199 S HN 0.625 nan 8.310 nan 0.000 0.531 200 K N -0.266 120.201 120.400 0.112 0.000 2.480 200 K HA 0.529 4.849 4.320 0.000 0.000 0.258 200 K C -0.202 176.432 176.600 0.056 0.000 0.990 200 K CA -0.689 55.641 56.287 0.073 0.000 0.857 200 K CB 1.586 34.121 32.500 0.058 0.000 1.384 200 K HN -0.090 nan 8.250 nan 0.000 0.446 201 L N 0.033 121.282 121.223 0.042 0.000 2.509 201 L HA 0.145 4.485 4.340 0.000 0.000 0.222 201 L C 0.528 177.412 176.870 0.024 0.000 1.123 201 L CA 0.413 55.271 54.840 0.030 0.000 0.856 201 L CB 0.497 42.571 42.059 0.025 0.000 0.985 201 L HN 0.453 nan 8.230 nan 0.000 0.456 202 S N -0.848 114.868 115.700 0.027 0.000 2.547 202 S HA 0.332 4.802 4.470 0.000 0.000 0.281 202 S C 0.349 174.966 174.600 0.028 0.000 1.118 202 S CA -0.204 58.010 58.200 0.023 0.000 0.947 202 S CB 1.348 64.560 63.200 0.020 0.000 1.053 202 S HN 0.308 nan 8.310 nan 0.000 0.482 203 S N 1.282 116.998 115.700 0.025 0.000 3.559 203 S HA -0.123 4.347 4.470 0.000 0.000 0.369 203 S C 0.131 174.755 174.600 0.040 0.000 0.987 203 S CA 0.520 58.738 58.200 0.030 0.000 1.187 203 S CB -2.404 60.814 63.200 0.030 0.000 0.914 203 S HN 1.612 nan 8.310 nan 0.000 0.480 204 A N 0.582 123.427 122.820 0.041 0.000 2.294 204 A HA 0.769 5.089 4.320 0.000 0.000 0.330 204 A C 0.454 178.071 177.584 0.056 0.000 1.133 204 A CA -0.349 51.722 52.037 0.057 0.000 0.836 204 A CB 0.973 20.010 19.000 0.062 0.000 1.190 204 A HN 0.736 nan 8.150 nan 0.000 0.492 205 T N 3.115 117.717 114.554 0.079 0.000 2.738 205 T HA 0.279 4.629 4.350 0.000 0.000 0.298 205 T C 0.235 174.984 174.700 0.082 0.000 0.962 205 T CA -0.468 61.678 62.100 0.077 0.000 0.972 205 T CB 0.045 68.970 68.868 0.096 0.000 0.928 205 T HN 0.529 nan 8.240 nan 0.000 0.474 206 R N 1.848 122.368 120.500 0.032 0.000 2.585 206 R HA 0.237 4.577 4.340 0.000 0.000 0.275 206 R C 1.546 177.865 176.300 0.032 0.000 1.018 206 R CA 0.923 57.013 56.100 -0.016 0.000 1.072 206 R CB -0.123 30.148 30.300 -0.048 0.000 0.953 206 R HN 1.095 nan 8.270 nan 0.000 0.419 207 G N 1.399 110.207 108.800 0.014 0.000 2.179 207 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 207 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 207 G C -0.132 175.018 174.900 0.418 0.000 0.977 207 G CA 0.211 45.419 45.100 0.180 0.000 0.641 207 G HN 0.460 nan 8.290 nan 0.000 0.533 208 L N 3.362 124.837 121.223 0.421 0.000 2.272 208 L HA 0.588 4.928 4.340 0.000 0.000 0.284 208 L C -1.661 175.409 176.870 0.335 0.000 1.045 208 L CA -2.537 52.501 54.840 0.331 0.000 0.842 208 L CB 0.675 42.858 42.059 0.207 0.000 1.224 208 L HN 0.005 nan 8.230 nan 0.000 0.430 209 P HA 0.117 nan 4.420 nan 0.000 0.271 209 P C -0.143 177.000 177.300 -0.262 0.000 1.216 209 P CA -0.201 62.635 63.100 -0.439 0.000 0.776 209 P CB 1.488 32.854 31.700 -0.556 0.000 0.881 210 A N 2.902 125.504 122.820 -0.363 0.000 1.975 210 A HA -0.044 4.276 4.320 0.000 0.000 0.215 210 A C 1.013 178.139 177.584 -0.762 0.000 1.170 210 A CA 1.005 52.742 52.037 -0.500 0.000 0.656 210 A CB -0.591 18.076 19.000 -0.555 0.000 0.821 210 A HN 0.659 nan 8.150 nan 0.000 0.449 211 H N -1.400 117.583 119.070 -0.145 0.000 2.767 211 H HA 0.403 4.959 4.556 0.000 0.000 0.235 211 H C 0.017 175.235 175.328 -0.183 0.000 1.256 211 H CA 0.076 56.038 56.048 -0.144 0.000 0.957 211 H CB -0.161 29.509 29.762 -0.153 0.000 2.117 211 H HN 0.376 nan 8.280 nan 0.000 0.602 212 A N 1.824 124.590 122.820 -0.089 0.000 3.037 212 A HA 0.343 4.663 4.320 0.000 0.000 0.272 212 A C -0.175 177.388 177.584 -0.035 0.000 1.723 212 A CA 0.039 52.040 52.037 -0.059 0.000 1.413 212 A CB -0.909 18.070 19.000 -0.035 0.000 1.112 212 A HN 0.627 nan 8.150 nan 0.000 0.606 213 D N -2.862 117.441 120.400 -0.161 0.000 2.692 213 D HA 0.218 4.858 4.640 0.000 0.000 0.290 213 D C -0.226 175.958 176.300 -0.194 0.000 1.281 213 D CA -0.645 53.345 54.000 -0.017 0.000 0.804 213 D CB 0.273 41.137 40.800 0.107 0.000 1.331 213 D HN 0.167 nan 8.370 nan 0.000 0.432 214 W N 0.918 122.243 121.300 0.042 0.000 3.102 214 W HA 0.496 5.156 4.660 0.000 0.000 0.401 214 W C 0.644 177.337 176.519 0.291 0.000 1.070 214 W CA 0.475 57.877 57.345 0.096 0.000 1.921 214 W CB 0.501 30.065 29.460 0.174 0.000 1.118 214 W HN 0.945 nan 8.180 nan 0.000 0.647 215 G N 0.745 109.728 108.800 0.306 0.000 2.466 215 G HA2 -0.142 3.818 3.960 0.000 0.000 0.316 215 G HA3 -0.142 3.818 3.960 0.000 0.000 0.316 215 G C -0.854 174.054 174.900 0.013 0.000 1.270 215 G CA -0.840 44.319 45.100 0.098 0.000 0.982 215 G HN -0.130 nan 8.290 nan 0.000 0.506 216 T N 0.544 114.825 114.554 -0.454 0.000 2.886 216 T HA 0.660 5.010 4.350 0.000 0.000 0.292 216 T C 0.206 174.797 174.700 -0.182 0.000 1.012 216 T CA 0.291 62.180 62.100 -0.351 0.000 0.982 216 T CB 1.376 69.835 68.868 -0.682 0.000 1.018 216 T HN 1.347 nan 8.240 nan 0.000 0.451 217 I N 0.606 121.282 120.570 0.177 0.000 2.797 217 I HA 0.949 5.119 4.170 0.000 0.000 0.307 217 I C -1.328 174.960 176.117 0.285 0.000 1.033 217 I CA -1.471 59.964 61.300 0.224 0.000 1.071 217 I CB 1.955 40.085 38.000 0.216 0.000 1.255 217 I HN 0.755 nan 8.210 nan 0.000 0.445 218 Y N 2.218 122.628 120.300 0.182 0.000 2.638 218 Y HA 0.920 5.470 4.550 0.000 0.000 0.335 218 Y C -1.088 174.870 175.900 0.096 0.000 1.155 218 Y CA -1.317 56.806 58.100 0.039 0.000 1.046 218 Y CB 0.926 39.300 38.460 -0.143 0.000 1.303 218 Y HN 0.854 nan 8.280 nan 0.000 0.460 219 A N 1.867 124.800 122.820 0.188 0.000 2.374 219 A HA 0.921 5.241 4.320 0.000 0.000 0.317 219 A C -1.545 176.184 177.584 0.242 0.000 1.094 219 A CA -0.708 51.397 52.037 0.113 0.000 0.765 219 A CB 0.957 19.963 19.000 0.010 0.000 1.268 219 A HN 1.111 nan 8.150 nan 0.000 0.438 220 F N -0.501 119.467 119.950 0.030 0.000 2.662 220 F HA 0.742 5.269 4.527 0.000 0.000 0.312 220 F C -1.112 174.731 175.800 0.072 0.000 1.113 220 F CA -1.352 56.666 58.000 0.030 0.000 0.951 220 F CB 0.999 39.939 39.000 -0.100 0.000 1.344 220 F HN 0.321 nan 8.300 nan 0.000 0.462 221 V N 2.641 122.760 119.914 0.341 0.000 2.465 221 V HA 0.360 4.480 4.120 0.000 0.000 0.279 221 V C -1.858 174.497 176.094 0.434 0.000 1.045 221 V CA -1.692 60.769 62.300 0.267 0.000 0.938 221 V CB 1.509 33.493 31.823 0.267 0.000 0.986 221 V HN 0.649 nan 8.190 nan 0.000 0.467 222 P HA 0.246 nan 4.420 nan 0.000 0.226 222 P C -0.332 177.319 177.300 0.584 0.000 1.783 222 P CA -0.009 63.431 63.100 0.568 0.000 0.980 222 P CB 0.130 32.101 31.700 0.453 0.000 1.967 223 R N 1.736 122.619 120.500 0.639 0.000 2.707 223 R HA 0.532 4.872 4.340 0.000 0.000 0.272 223 R C -2.618 173.869 176.300 0.311 0.000 1.011 223 R CA -2.007 54.315 56.100 0.369 0.000 0.893 223 R CB 2.015 32.474 30.300 0.265 0.000 1.233 223 R HN 0.061 nan 8.270 nan 0.000 0.464 224 P HA 0.102 nan 4.420 nan 0.000 0.274 224 P C -0.505 176.856 177.300 0.103 0.000 1.246 224 P CA -0.308 62.820 63.100 0.046 0.000 0.795 224 P CB 0.744 32.447 31.700 0.006 0.000 1.006 225 N N 0.963 119.714 118.700 0.085 0.000 2.094 225 N HA -0.189 4.551 4.740 0.000 0.000 0.191 225 N C 1.441 176.991 175.510 0.067 0.000 1.023 225 N CA 1.571 54.670 53.050 0.082 0.000 0.857 225 N CB -0.694 37.818 38.487 0.041 0.000 1.013 225 N HN 0.490 nan 8.380 nan 0.000 0.426 226 E N 0.578 120.816 120.200 0.064 0.000 2.118 226 E HA -0.113 4.237 4.350 0.000 0.000 0.195 226 E C 0.864 177.497 176.600 0.054 0.000 0.992 226 E CA 1.138 57.570 56.400 0.052 0.000 0.804 226 E CB -0.103 29.630 29.700 0.054 0.000 0.741 226 E HN 0.180 nan 8.360 nan 0.000 0.458 227 K N 0.973 121.414 120.400 0.068 0.000 2.790 227 K HA 0.077 4.397 4.320 0.000 0.000 0.229 227 K C -0.058 176.592 176.600 0.083 0.000 1.040 227 K CA 0.027 56.357 56.287 0.072 0.000 1.211 227 K CB -0.116 32.433 32.500 0.081 0.000 1.002 227 K HN -0.018 nan 8.250 nan 0.000 0.479 228 K N 0.108 120.554 120.400 0.077 0.000 2.319 228 K HA 0.113 4.433 4.320 0.000 0.000 0.265 228 K C 0.165 176.805 176.600 0.067 0.000 1.000 228 K CA -0.003 56.333 56.287 0.081 0.000 0.943 228 K CB 0.740 33.281 32.500 0.069 0.000 0.950 228 K HN 0.113 nan 8.250 nan 0.000 0.485 229 S N 0.777 116.519 115.700 0.070 0.000 2.768 229 S HA 0.318 4.788 4.470 0.000 0.000 0.300 229 S C 0.465 175.094 174.600 0.048 0.000 1.122 229 S CA -0.572 57.662 58.200 0.056 0.000 0.995 229 S CB 1.546 64.780 63.200 0.057 0.000 1.195 229 S HN 0.693 nan 8.310 nan 0.000 0.547 230 T N 1.247 115.824 114.554 0.039 0.000 2.978 230 T HA 0.405 4.755 4.350 0.000 0.000 0.248 230 T C 0.348 175.066 174.700 0.030 0.000 1.018 230 T CA 0.346 62.467 62.100 0.034 0.000 1.026 230 T CB 0.099 68.984 68.868 0.028 0.000 1.032 230 T HN 0.720 nan 8.240 nan 0.000 0.485 231 A N 2.331 125.167 122.820 0.027 0.000 2.347 231 A HA 0.559 4.879 4.320 0.000 0.000 0.287 231 A C 0.277 177.861 177.584 -0.001 0.000 1.199 231 A CA -0.359 51.689 52.037 0.018 0.000 0.851 231 A CB -0.062 18.951 19.000 0.021 0.000 1.118 231 A HN 0.229 nan 8.150 nan 0.000 0.525 232 V N 3.847 123.748 119.914 -0.023 0.000 2.599 232 V HA 0.039 4.159 4.120 0.000 0.000 0.300 232 V C 0.538 176.505 176.094 -0.211 0.000 1.034 232 V CA 0.565 62.797 62.300 -0.112 0.000 1.115 232 V CB 0.365 32.102 31.823 -0.143 0.000 0.934 232 V HN 0.884 nan 8.190 nan 0.000 0.485 233 K N 4.422 124.660 120.400 -0.270 0.000 2.156 233 K HA 0.590 4.910 4.320 0.000 0.000 0.254 233 K C -0.663 175.638 176.600 -0.497 0.000 0.950 233 K CA -0.717 55.416 56.287 -0.258 0.000 0.849 233 K CB 1.331 33.764 32.500 -0.111 0.000 1.100 233 K HN 0.701 nan 8.250 nan 0.000 0.434 234 H N 0.211 119.215 119.070 -0.110 0.000 2.679 234 H HA 0.521 5.077 4.556 0.000 0.000 0.367 234 H C -1.078 174.134 175.328 -0.194 0.000 1.162 234 H CA -0.905 55.057 56.048 -0.143 0.000 1.181 234 H CB 2.159 31.853 29.762 -0.114 0.000 1.693 234 H HN 0.160 nan 8.280 nan 0.000 0.538 235 V N 0.892 120.750 119.914 -0.093 0.000 2.841 235 V HA 0.540 4.660 4.120 0.000 0.000 0.310 235 V C -0.698 175.328 176.094 -0.113 0.000 1.090 235 V CA -0.714 61.456 62.300 -0.216 0.000 0.930 235 V CB 2.011 33.577 31.823 -0.428 0.000 1.014 235 V HN 0.959 nan 8.190 nan 0.000 0.425 236 A N 4.663 127.435 122.820 -0.080 0.000 2.290 236 A HA 0.802 5.122 4.320 0.000 0.000 0.310 236 A C -0.818 176.754 177.584 -0.020 0.000 1.202 236 A CA -0.427 51.584 52.037 -0.044 0.000 0.837 236 A CB 1.262 20.281 19.000 0.031 0.000 1.139 236 A HN 0.768 nan 8.150 nan 0.000 0.509 237 V N 3.409 123.262 119.914 -0.101 0.000 2.347 237 V HA 0.327 4.447 4.120 0.000 0.000 0.280 237 V C -1.021 174.962 176.094 -0.186 0.000 1.021 237 V CA -0.250 62.003 62.300 -0.079 0.000 0.847 237 V CB 0.338 32.119 31.823 -0.070 0.000 0.990 237 V HN 0.772 nan 8.190 nan 0.000 0.444 238 Y N 5.183 125.410 120.300 -0.123 0.000 2.420 238 Y HA 0.751 5.301 4.550 0.000 0.000 0.334 238 Y C 0.356 176.129 175.900 -0.212 0.000 1.094 238 Y CA -0.810 57.207 58.100 -0.139 0.000 1.126 238 Y CB 1.882 40.266 38.460 -0.126 0.000 1.217 238 Y HN 0.634 nan 8.280 nan 0.000 0.462 239 I N 0.196 120.696 120.570 -0.118 0.000 2.828 239 I HA 0.765 4.935 4.170 0.000 0.000 0.302 239 I C -1.224 174.666 176.117 -0.378 0.000 1.101 239 I CA -1.188 59.925 61.300 -0.311 0.000 1.031 239 I CB 2.689 40.423 38.000 -0.443 0.000 1.231 239 I HN 0.542 nan 8.210 nan 0.000 0.427 240 R N 3.600 123.815 120.500 -0.475 0.000 2.574 240 R HA 0.442 4.782 4.340 0.000 0.000 0.288 240 R C -2.125 173.907 176.300 -0.447 0.000 1.004 240 R CA -0.657 55.211 56.100 -0.388 0.000 0.895 240 R CB 1.938 32.128 30.300 -0.184 0.000 1.191 240 R HN 0.731 nan 8.270 nan 0.000 0.444 241 Y N 3.424 123.755 120.300 0.050 0.000 2.404 241 Y HA 0.285 4.835 4.550 0.000 0.000 0.344 241 Y C 0.215 176.186 175.900 0.118 0.000 0.995 241 Y CA -0.463 57.712 58.100 0.125 0.000 1.201 241 Y CB 0.850 39.544 38.460 0.390 0.000 1.151 241 Y HN 0.083 nan 8.280 nan 0.000 0.517 242 K N 2.649 123.162 120.400 0.189 0.000 2.185 242 K HA 0.244 4.564 4.320 0.000 0.000 0.269 242 K C 0.013 176.690 176.600 0.128 0.000 0.987 242 K CA -0.818 55.546 56.287 0.128 0.000 0.865 242 K CB 1.008 33.553 32.500 0.075 0.000 1.090 242 K HN 0.747 nan 8.250 nan 0.000 0.450 243 N N 0.062 118.817 118.700 0.090 0.000 2.740 243 N HA -0.234 4.506 4.740 0.000 0.000 0.248 243 N C -0.583 174.911 175.510 -0.026 0.000 1.062 243 N CA 0.554 53.628 53.050 0.040 0.000 0.704 243 N CB -0.892 37.619 38.487 0.040 0.000 0.968 243 N HN 0.758 nan 8.380 nan 0.000 0.547 244 A N 0.786 123.598 122.820 -0.014 0.000 2.498 244 A HA 0.470 4.790 4.320 0.000 0.000 0.239 244 A C 0.659 178.012 177.584 -0.385 0.000 1.068 244 A CA 0.458 52.350 52.037 -0.240 0.000 0.766 244 A CB 0.499 19.498 19.000 -0.000 0.000 1.003 244 A HN 0.386 nan 8.150 nan 0.000 0.497 245 R N 0.307 120.384 120.500 -0.705 0.000 2.725 245 R HA 0.692 5.032 4.340 0.000 0.000 0.277 245 R C -0.881 174.796 176.300 -1.037 0.000 0.987 245 R CA -0.380 55.232 56.100 -0.814 0.000 0.901 245 R CB 2.540 32.349 30.300 -0.818 0.000 1.207 245 R HN 0.936 nan 8.270 nan 0.000 0.463 246 A N 2.051 124.210 122.820 -1.101 0.000 2.498 246 A HA 0.800 5.120 4.320 0.000 0.000 0.298 246 A C -1.708 175.490 177.584 -0.643 0.000 1.075 246 A CA -0.626 50.898 52.037 -0.854 0.000 0.714 246 A CB 1.599 19.764 19.000 -1.392 0.000 1.299 246 A HN 0.597 nan 8.150 nan 0.000 0.407 247 W N -0.446 120.808 121.300 -0.078 0.000 3.033 247 W HA 0.453 5.113 4.660 0.000 0.000 0.336 247 W C -0.753 175.892 176.519 0.210 0.000 1.173 247 W CA -0.551 56.849 57.345 0.093 0.000 1.185 247 W CB 1.600 31.154 29.460 0.158 0.000 1.425 247 W HN 1.090 nan 8.180 nan 0.000 0.536 248 C N 1.646 121.195 119.300 0.414 0.000 2.181 248 C HA -0.163 4.297 4.460 0.000 0.000 0.249 248 C C -2.127 173.000 174.990 0.229 0.000 0.928 248 C CA -1.421 57.773 59.018 0.293 0.000 2.956 248 C CB -2.461 25.463 27.740 0.307 0.000 1.717 248 C HN 0.214 nan 8.230 nan 0.000 0.328 249 P HA 0.244 nan 4.420 nan 0.000 0.263 249 P C 0.295 177.660 177.300 0.107 0.000 1.168 249 P CA 0.982 64.174 63.100 0.153 0.000 0.759 249 P CB 0.643 32.410 31.700 0.112 0.000 0.782 250 S N 1.963 117.706 115.700 0.072 0.000 2.819 250 S HA 0.664 5.134 4.470 0.000 0.000 0.299 250 S C -0.824 173.772 174.600 -0.006 0.000 1.192 250 S CA -0.783 57.431 58.200 0.023 0.000 0.847 250 S CB 0.538 63.736 63.200 -0.004 0.000 1.224 250 S HN 0.234 nan 8.310 nan 0.000 0.537 251 M N 1.765 121.361 119.600 -0.007 0.000 2.283 251 M HA 0.481 4.961 4.480 0.000 0.000 0.314 251 M C -0.776 175.508 176.300 -0.026 0.000 1.153 251 M CA -0.252 55.048 55.300 0.000 0.000 1.084 251 M CB 0.491 33.110 32.600 0.031 0.000 1.468 251 M HN 0.391 nan 8.290 nan 0.000 0.474 252 L N 1.936 123.153 121.223 -0.010 0.000 2.334 252 L HA 0.546 4.886 4.340 0.000 0.000 0.272 252 L C -1.825 175.062 176.870 0.028 0.000 1.020 252 L CA -2.073 52.756 54.840 -0.018 0.000 0.812 252 L CB 1.186 43.225 42.059 -0.034 0.000 1.264 252 L HN 0.495 nan 8.230 nan 0.000 0.439 253 P HA -0.110 nan 4.420 nan 0.000 0.264 253 P C -0.681 176.660 177.300 0.069 0.000 1.179 253 P CA 0.047 63.188 63.100 0.070 0.000 0.763 253 P CB 0.339 32.074 31.700 0.058 0.000 0.806 254 F N 3.688 123.625 119.950 -0.023 0.000 2.538 254 F HA 0.128 4.655 4.527 0.000 0.000 0.371 254 F C 0.759 176.511 175.800 -0.081 0.000 1.087 254 F CA -0.213 57.763 58.000 -0.041 0.000 1.250 254 F CB 0.526 39.514 39.000 -0.021 0.000 1.110 254 F HN 0.114 nan 8.300 nan 0.000 0.570 255 R N 4.983 124.904 120.500 -0.965 0.000 2.229 255 R HA 0.160 4.500 4.340 0.000 0.000 0.332 255 R C -0.124 175.442 176.300 -1.223 0.000 0.989 255 R CA -0.531 55.091 56.100 -0.797 0.000 0.842 255 R CB 1.269 31.234 30.300 -0.559 0.000 1.119 255 R HN 0.713 nan 8.270 nan 0.000 0.456 256 S N 1.887 117.200 115.700 -0.646 0.000 2.568 256 S HA 0.017 4.488 4.470 0.000 0.000 0.282 256 S C 0.609 174.941 174.600 -0.446 0.000 1.338 256 S CA -0.041 57.946 58.200 -0.354 0.000 1.045 256 S CB 0.314 63.502 63.200 -0.020 0.000 0.873 256 S HN 0.523 nan 8.310 nan 0.000 0.516 257 Y N 2.192 122.480 120.300 -0.020 0.000 2.500 257 Y HA 0.253 4.803 4.550 0.000 0.000 0.270 257 Y C 1.382 177.286 175.900 0.007 0.000 1.134 257 Y CA -0.170 57.920 58.100 -0.016 0.000 1.293 257 Y CB 0.061 38.530 38.460 0.016 0.000 1.063 257 Y HN 0.484 nan 8.280 nan 0.000 0.534 258 K N 0.000 120.481 120.400 0.135 0.000 2.780 258 K HA 0.000 4.320 4.320 0.000 0.000 0.191 258 K CA 0.000 56.342 56.287 0.092 0.000 0.838 258 K CB 0.000 32.549 32.500 0.081 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543