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 1jsl_1_B DATA FIRST_RESID 4 DATA SEQUENCE LPNIVILATG GTIAGSAATG TQTTGYKAGA LGVDTLINAV PEVKKLANVK DATA SEQUENCE GEQFSNMASE NMTGDVVLKL SQRVNELLAR DDVDGVVITH GTDTVEESAY DATA SEQUENCE FLHLTVKSDK PVVFVAAMRP ATAISADGPM NLLEAVRVAG DKQSRGRGVM DATA SEQUENCE VVINDRIGSA RYITKTNAST LDTFRANEEG YLGVIIGNRI YYQNRIDKLH DATA SEQUENCE TTRSVFDVRG LTSLPKVDIL YGYQDDPEYL YDAAIQHGVK GIVYAGMGAG DATA SEQUENCE SVSVRGIAGM RKALEKGVVV MRSTRTGNGI VPPDEELPGL VSDSLNPAHA DATA SEQUENCE RILLMLALTR TSDPKVIQEY FHTY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.868 176.870 -0.004 0.000 1.165 4 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 4 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 5 P HA 0.297 nan 4.420 nan 0.000 0.274 5 P C -1.003 176.294 177.300 -0.005 0.000 1.231 5 P CA -0.440 62.659 63.100 -0.003 0.000 0.790 5 P CB 0.706 32.405 31.700 -0.001 0.000 0.951 6 N N 1.610 120.307 118.700 -0.005 0.000 2.420 6 N HA 0.280 5.022 4.740 0.003 0.000 0.249 6 N C -0.456 175.049 175.510 -0.009 0.000 1.033 6 N CA -0.145 52.901 53.050 -0.006 0.000 0.944 6 N CB 0.058 38.542 38.487 -0.005 0.000 1.113 6 N HN 0.261 nan 8.380 nan 0.000 0.502 7 I N 2.511 123.074 120.570 -0.011 0.000 2.406 7 I HA 0.329 4.501 4.170 0.003 0.000 0.290 7 I C -0.109 175.996 176.117 -0.020 0.000 0.999 7 I CA -0.859 60.431 61.300 -0.017 0.000 1.124 7 I CB 1.495 39.485 38.000 -0.017 0.000 1.289 7 I HN 0.050 nan 8.210 nan 0.000 0.441 8 V N 7.249 127.147 119.914 -0.026 0.000 2.439 8 V HA 0.389 4.510 4.120 0.003 0.000 0.282 8 V C 0.398 176.468 176.094 -0.041 0.000 1.039 8 V CA -0.485 61.799 62.300 -0.027 0.000 0.913 8 V CB 1.897 33.704 31.823 -0.026 0.000 0.983 8 V HN 0.418 nan 8.190 nan 0.000 0.460 9 I N 5.920 126.470 120.570 -0.033 0.000 2.307 9 I HA 0.258 4.429 4.170 0.003 0.000 0.287 9 I C -0.550 175.545 176.117 -0.037 0.000 1.054 9 I CA -0.499 60.775 61.300 -0.043 0.000 1.218 9 I CB 1.290 39.273 38.000 -0.029 0.000 1.398 9 I HN 0.384 nan 8.210 nan 0.000 0.475 10 L N 7.280 128.462 121.223 -0.067 0.000 2.268 10 L HA 0.526 4.868 4.340 0.003 0.000 0.289 10 L C 0.382 177.231 176.870 -0.034 0.000 1.064 10 L CA -0.036 54.775 54.840 -0.049 0.000 0.824 10 L CB 0.786 42.776 42.059 -0.116 0.000 1.202 10 L HN 0.618 nan 8.230 nan 0.000 0.433 11 A N 2.895 125.734 122.820 0.032 0.000 2.331 11 A HA 0.561 4.882 4.320 0.003 0.000 0.283 11 A C 0.875 178.529 177.584 0.118 0.000 1.142 11 A CA 0.272 52.339 52.037 0.050 0.000 0.812 11 A CB 0.387 19.412 19.000 0.041 0.000 1.074 11 A HN 0.869 nan 8.150 nan 0.000 0.497 12 T N -0.979 113.634 114.554 0.099 0.000 2.975 12 T HA 0.542 4.894 4.350 0.003 0.000 0.261 12 T C 0.924 175.648 174.700 0.041 0.000 0.984 12 T CA 1.126 63.310 62.100 0.141 0.000 0.911 12 T CB -0.065 68.876 68.868 0.121 0.000 1.127 12 T HN 2.429 nan 8.240 nan 0.000 0.514 13 G N 0.219 109.032 108.800 0.021 0.000 2.225 13 G HA2 0.449 4.411 3.960 0.003 0.000 0.203 13 G HA3 0.449 4.411 3.960 0.003 0.000 0.203 13 G C 0.210 175.119 174.900 0.016 0.000 1.335 13 G CA 0.078 45.182 45.100 0.007 0.000 1.183 13 G HN 1.852 nan 8.290 nan 0.000 0.488 14 G N -2.683 106.130 108.800 0.023 0.000 2.756 14 G HA2 0.252 4.214 3.960 0.003 0.000 0.678 14 G HA3 0.252 4.214 3.960 0.003 0.000 0.678 14 G C 0.835 175.802 174.900 0.113 0.000 1.349 14 G CA 0.685 45.829 45.100 0.073 0.000 0.847 14 G HN 1.842 nan 8.290 nan 0.000 0.548 15 T N 0.302 114.954 114.554 0.163 0.000 2.881 15 T HA -0.083 4.268 4.350 0.003 0.000 0.270 15 T C 2.447 177.142 174.700 -0.008 0.000 1.068 15 T CA 1.559 63.735 62.100 0.127 0.000 1.131 15 T CB -0.172 68.794 68.868 0.163 0.000 0.871 15 T HN 0.642 nan 8.240 nan 0.000 0.479 16 I N 0.712 121.299 120.570 0.029 0.000 2.530 16 I HA -0.110 4.062 4.170 0.003 0.000 0.257 16 I C 1.586 177.698 176.117 -0.008 0.000 1.179 16 I CA 0.885 62.187 61.300 0.004 0.000 1.440 16 I CB -0.105 37.910 38.000 0.026 0.000 1.087 16 I HN 0.168 nan 8.210 nan 0.000 0.440 17 A N 0.317 123.142 122.820 0.009 0.000 2.701 17 A HA 0.559 4.881 4.320 0.003 0.000 0.297 17 A C 0.596 178.187 177.584 0.013 0.000 1.197 17 A CA -0.001 52.041 52.037 0.007 0.000 0.963 17 A CB -0.544 18.468 19.000 0.020 0.000 1.175 17 A HN 0.373 nan 8.150 nan 0.000 0.531 18 G N -0.621 108.168 108.800 -0.018 0.000 2.412 18 G HA2 0.531 4.492 3.960 0.003 0.000 0.318 18 G HA3 0.531 4.492 3.960 0.003 0.000 0.318 18 G C -0.410 174.460 174.900 -0.051 0.000 1.146 18 G CA -0.182 44.917 45.100 -0.002 0.000 0.882 18 G HN 0.211 nan 8.290 nan 0.000 0.501 19 S N -1.225 114.491 115.700 0.027 0.000 2.569 19 S HA 0.854 5.326 4.470 0.003 0.000 0.280 19 S C -0.337 174.305 174.600 0.071 0.000 1.111 19 S CA -0.209 58.001 58.200 0.016 0.000 0.887 19 S CB 1.978 65.192 63.200 0.022 0.000 1.095 19 S HN 1.331 nan 8.310 nan 0.000 0.476 20 A N 0.627 123.473 122.820 0.043 0.000 2.556 20 A HA 0.851 5.173 4.320 0.003 0.000 0.294 20 A C 0.582 178.188 177.584 0.036 0.000 1.091 20 A CA -0.139 51.939 52.037 0.069 0.000 0.704 20 A CB 0.701 19.754 19.000 0.087 0.000 1.300 20 A HN 1.016 nan 8.150 nan 0.000 0.406 21 A N 0.175 123.017 122.820 0.036 0.000 2.015 21 A HA 0.335 4.657 4.320 0.003 0.000 0.219 21 A C 1.076 178.670 177.584 0.017 0.000 1.163 21 A CA 2.143 54.194 52.037 0.023 0.000 0.646 21 A CB -0.377 18.636 19.000 0.021 0.000 0.806 21 A HN 0.868 nan 8.150 nan 0.000 0.448 22 T N -2.660 111.906 114.554 0.020 0.000 2.916 22 T HA 0.507 4.859 4.350 0.003 0.000 0.292 22 T C 1.147 175.853 174.700 0.009 0.000 1.064 22 T CA -0.047 62.062 62.100 0.014 0.000 1.011 22 T CB 1.775 70.653 68.868 0.016 0.000 1.152 22 T HN 0.158 nan 8.240 nan 0.000 0.510 23 G N 0.142 108.944 108.800 0.004 0.000 2.712 23 G HA2 -0.040 3.921 3.960 0.003 0.000 0.212 23 G HA3 -0.040 3.921 3.960 0.003 0.000 0.212 23 G C 1.352 176.253 174.900 0.001 0.000 1.142 23 G CA 0.870 45.968 45.100 -0.003 0.000 0.789 23 G HN 0.791 nan 8.290 nan 0.000 0.535 24 T N -2.282 112.277 114.554 0.009 0.000 3.057 24 T HA 0.177 4.528 4.350 0.003 0.000 0.254 24 T C 1.091 175.807 174.700 0.027 0.000 1.094 24 T CA -0.112 61.996 62.100 0.015 0.000 1.088 24 T CB 0.034 68.910 68.868 0.014 0.000 0.934 24 T HN 0.237 nan 8.240 nan 0.000 0.497 25 Q N 2.509 122.330 119.800 0.035 0.000 2.300 25 Q HA 0.220 4.562 4.340 0.003 0.000 0.262 25 Q C 0.744 176.796 176.000 0.088 0.000 1.109 25 Q CA 0.201 56.044 55.803 0.066 0.000 0.905 25 Q CB 0.638 29.423 28.738 0.077 0.000 1.280 25 Q HN 0.616 nan 8.270 nan 0.000 0.426 26 T N -2.397 112.225 114.554 0.112 0.000 3.040 26 T HA 0.096 4.447 4.350 0.003 0.000 0.266 26 T C 0.558 175.444 174.700 0.310 0.000 1.005 26 T CA 0.016 62.197 62.100 0.136 0.000 0.906 26 T CB 0.405 69.318 68.868 0.075 0.000 1.082 26 T HN 0.540 nan 8.240 nan 0.000 0.531 27 T N -2.523 112.190 114.554 0.266 0.000 2.903 27 T HA 0.605 4.957 4.350 0.003 0.000 0.299 27 T C 0.978 175.697 174.700 0.032 0.000 1.093 27 T CA -0.063 62.130 62.100 0.156 0.000 1.002 27 T CB 1.326 70.229 68.868 0.059 0.000 1.127 27 T HN 0.827 nan 8.240 nan 0.000 0.488 28 G N 1.028 109.704 108.800 -0.207 0.000 2.155 28 G HA2 -0.261 3.700 3.960 0.003 0.000 0.257 28 G HA3 -0.261 3.700 3.960 0.003 0.000 0.257 28 G C 0.024 174.819 174.900 -0.175 0.000 0.983 28 G CA 0.745 45.728 45.100 -0.195 0.000 0.676 28 G HN 1.371 nan 8.290 nan 0.000 0.528 29 Y N -1.048 119.256 120.300 0.006 0.000 2.230 29 Y HA 0.692 5.244 4.550 0.003 0.000 0.354 29 Y C 0.852 176.756 175.900 0.005 0.000 1.343 29 Y CA -0.749 57.354 58.100 0.006 0.000 1.693 29 Y CB 0.646 39.111 38.460 0.009 0.000 1.553 29 Y HN 0.137 nan 8.280 nan 0.000 0.599 30 K N 1.181 121.743 120.400 0.269 0.000 2.293 30 K HA 0.657 4.979 4.320 0.003 0.000 0.267 30 K C -0.949 175.803 176.600 0.252 0.000 1.010 30 K CA -0.610 55.772 56.287 0.157 0.000 0.875 30 K CB 0.704 33.260 32.500 0.092 0.000 1.106 30 K HN 0.905 nan 8.250 nan 0.000 0.450 31 A N 2.545 125.482 122.820 0.196 0.000 2.322 31 A HA 0.526 4.848 4.320 0.003 0.000 0.269 31 A C 0.741 178.382 177.584 0.096 0.000 1.094 31 A CA 0.231 52.386 52.037 0.197 0.000 0.807 31 A CB 0.235 19.335 19.000 0.167 0.000 1.047 31 A HN 1.050 nan 8.150 nan 0.000 0.487 32 G N -0.499 108.346 108.800 0.074 0.000 2.338 32 G HA2 0.101 4.063 3.960 0.003 0.000 0.296 32 G HA3 0.101 4.063 3.960 0.003 0.000 0.296 32 G C 0.684 175.604 174.900 0.034 0.000 1.040 32 G CA 0.774 45.898 45.100 0.040 0.000 1.004 32 G HN 1.905 nan 8.290 nan 0.000 0.509 33 A N -1.007 121.836 122.820 0.039 0.000 2.035 33 A HA 0.672 4.993 4.320 0.003 0.000 0.208 33 A C 1.207 178.801 177.584 0.018 0.000 1.206 33 A CA 0.651 52.706 52.037 0.030 0.000 0.773 33 A CB 0.337 19.361 19.000 0.040 0.000 0.878 33 A HN 0.630 nan 8.150 nan 0.000 0.469 34 L N 0.070 121.302 121.223 0.015 0.000 2.360 34 L HA 0.585 4.927 4.340 0.003 0.000 0.271 34 L C 0.835 177.710 176.870 0.008 0.000 1.057 34 L CA -0.785 54.060 54.840 0.008 0.000 0.803 34 L CB 1.357 43.417 42.059 0.002 0.000 1.207 34 L HN 0.257 nan 8.230 nan 0.000 0.445 35 G N 0.116 108.919 108.800 0.005 0.000 2.504 35 G HA2 0.326 4.288 3.960 0.003 0.000 0.288 35 G HA3 0.326 4.288 3.960 0.003 0.000 0.288 35 G C 0.792 175.695 174.900 0.005 0.000 1.182 35 G CA -0.461 44.642 45.100 0.006 0.000 0.894 35 G HN 0.483 nan 8.290 nan 0.000 0.521 36 V N 0.297 120.216 119.914 0.008 0.000 2.332 36 V HA -0.165 3.957 4.120 0.003 0.000 0.248 36 V C 2.206 178.301 176.094 0.001 0.000 1.055 36 V CA 2.778 65.082 62.300 0.006 0.000 1.038 36 V CB -0.446 31.383 31.823 0.010 0.000 0.651 36 V HN 0.723 nan 8.190 nan 0.000 0.450 37 D N -0.727 119.673 120.400 0.001 0.000 2.178 37 D HA -0.132 4.509 4.640 0.003 0.000 0.201 37 D C 2.154 178.453 176.300 -0.003 0.000 0.980 37 D CA 1.831 55.830 54.000 -0.001 0.000 0.842 37 D CB -0.240 40.559 40.800 -0.001 0.000 0.948 37 D HN 0.482 nan 8.370 nan 0.000 0.472 38 T N 1.168 115.721 114.554 -0.002 0.000 2.867 38 T HA -0.013 4.338 4.350 0.003 0.000 0.268 38 T C 2.213 176.910 174.700 -0.005 0.000 1.057 38 T CA 0.358 62.456 62.100 -0.004 0.000 1.136 38 T CB 0.022 68.889 68.868 -0.003 0.000 0.874 38 T HN 0.135 nan 8.240 nan 0.000 0.466 39 L N 0.180 121.401 121.223 -0.005 0.000 2.072 39 L HA 0.035 4.377 4.340 0.003 0.000 0.205 39 L C 2.392 179.257 176.870 -0.008 0.000 1.079 39 L CA 1.129 55.965 54.840 -0.007 0.000 0.752 39 L CB -0.544 41.512 42.059 -0.005 0.000 0.906 39 L HN 0.260 nan 8.230 nan 0.000 0.436 40 I N 0.185 120.751 120.570 -0.007 0.000 2.179 40 I HA -0.280 3.891 4.170 0.003 0.000 0.242 40 I C 2.093 178.205 176.117 -0.008 0.000 1.088 40 I CA 1.215 62.510 61.300 -0.008 0.000 1.357 40 I CB -0.439 37.556 38.000 -0.007 0.000 1.051 40 I HN 0.348 nan 8.210 nan 0.000 0.409 41 N N 1.133 119.829 118.700 -0.007 0.000 2.381 41 N HA -0.075 4.666 4.740 0.003 0.000 0.182 41 N C 1.771 177.277 175.510 -0.007 0.000 1.025 41 N CA 1.262 54.308 53.050 -0.007 0.000 0.888 41 N CB -0.173 38.311 38.487 -0.006 0.000 0.965 41 N HN 0.355 nan 8.380 nan 0.000 0.438 42 A N 0.111 122.926 122.820 -0.008 0.000 2.014 42 A HA 0.015 4.337 4.320 0.003 0.000 0.218 42 A C 1.303 178.881 177.584 -0.010 0.000 1.163 42 A CA 0.706 52.738 52.037 -0.010 0.000 0.652 42 A CB 0.194 19.187 19.000 -0.011 0.000 0.808 42 A HN 0.109 nan 8.150 nan 0.000 0.449 43 V N 1.517 121.425 119.914 -0.010 0.000 2.405 43 V HA 0.251 4.373 4.120 0.003 0.000 0.253 43 V C -2.006 174.082 176.094 -0.010 0.000 0.963 43 V CA -1.291 61.002 62.300 -0.011 0.000 1.003 43 V CB 1.379 33.194 31.823 -0.012 0.000 1.251 43 V HN 0.275 nan 8.190 nan 0.000 0.520 44 P HA -0.173 nan 4.420 nan 0.000 0.222 44 P C 0.987 178.282 177.300 -0.008 0.000 1.142 44 P CA 1.164 64.260 63.100 -0.008 0.000 0.788 44 P CB 0.548 32.244 31.700 -0.007 0.000 0.767 45 E N 0.163 120.357 120.200 -0.009 0.000 2.265 45 E HA -0.122 4.230 4.350 0.003 0.000 0.196 45 E C 2.008 178.602 176.600 -0.010 0.000 0.996 45 E CA 1.080 57.474 56.400 -0.010 0.000 0.832 45 E CB -1.142 28.552 29.700 -0.010 0.000 0.756 45 E HN 0.275 nan 8.360 nan 0.000 0.491 46 V N -0.861 119.047 119.914 -0.011 0.000 2.594 46 V HA -0.232 3.890 4.120 0.003 0.000 0.253 46 V C 1.644 177.731 176.094 -0.011 0.000 1.069 46 V CA 1.536 63.829 62.300 -0.012 0.000 1.082 46 V CB -0.419 31.396 31.823 -0.013 0.000 0.680 46 V HN 0.095 nan 8.190 nan 0.000 0.469 47 K N 1.491 121.885 120.400 -0.009 0.000 2.362 47 K HA -0.100 4.221 4.320 0.003 0.000 0.200 47 K C 1.799 178.394 176.600 -0.008 0.000 1.046 47 K CA 1.571 57.853 56.287 -0.008 0.000 0.952 47 K CB -0.134 32.362 32.500 -0.007 0.000 0.753 47 K HN 0.732 nan 8.250 nan 0.000 0.466 48 K N -0.083 120.312 120.400 -0.008 0.000 2.374 48 K HA 0.089 4.411 4.320 0.003 0.000 0.196 48 K C 1.237 177.831 176.600 -0.009 0.000 1.023 48 K CA 0.552 56.834 56.287 -0.008 0.000 1.103 48 K CB 0.179 32.675 32.500 -0.008 0.000 0.848 48 K HN 0.021 nan 8.250 nan 0.000 0.528 49 L N -0.398 120.819 121.223 -0.010 0.000 2.515 49 L HA 0.459 4.800 4.340 0.003 0.000 0.223 49 L C 0.493 177.358 176.870 -0.009 0.000 1.079 49 L CA -0.022 54.811 54.840 -0.011 0.000 0.857 49 L CB 0.387 42.439 42.059 -0.013 0.000 1.050 49 L HN 0.301 nan 8.230 nan 0.000 0.476 50 A N -0.782 122.033 122.820 -0.009 0.000 2.566 50 A HA 0.474 4.795 4.320 0.003 0.000 0.290 50 A C -1.428 176.152 177.584 -0.008 0.000 1.071 50 A CA -0.693 51.339 52.037 -0.008 0.000 0.658 50 A CB 0.789 19.784 19.000 -0.009 0.000 1.285 50 A HN -0.001 nan 8.150 nan 0.000 0.427 51 N N 0.832 119.528 118.700 -0.007 0.000 2.469 51 N HA 0.403 5.145 4.740 0.003 0.000 0.239 51 N C -0.692 174.814 175.510 -0.008 0.000 1.053 51 N CA 0.049 53.095 53.050 -0.007 0.000 0.937 51 N CB 1.333 39.817 38.487 -0.005 0.000 1.163 51 N HN 0.398 nan 8.380 nan 0.000 0.509 52 V N 2.705 122.614 119.914 -0.008 0.000 2.567 52 V HA 0.320 4.441 4.120 0.003 0.000 0.289 52 V C 0.296 176.385 176.094 -0.008 0.000 1.049 52 V CA -0.397 61.897 62.300 -0.010 0.000 0.969 52 V CB 1.232 33.048 31.823 -0.011 0.000 0.995 52 V HN 0.434 nan 8.190 nan 0.000 0.471 53 K N 2.685 123.080 120.400 -0.009 0.000 2.541 53 K HA 0.578 4.900 4.320 0.003 0.000 0.250 53 K C -0.022 176.574 176.600 -0.006 0.000 0.950 53 K CA -0.367 55.917 56.287 -0.006 0.000 0.805 53 K CB 2.115 34.612 32.500 -0.005 0.000 1.166 53 K HN 0.879 nan 8.250 nan 0.000 0.430 54 G N 1.682 110.480 108.800 -0.003 0.000 2.420 54 G HA2 0.333 4.295 3.960 0.003 0.000 0.284 54 G HA3 0.333 4.295 3.960 0.003 0.000 0.284 54 G C -1.035 173.870 174.900 0.008 0.000 1.177 54 G CA -0.141 44.959 45.100 0.000 0.000 0.841 54 G HN 0.599 nan 8.290 nan 0.000 0.527 55 E N 0.624 120.834 120.200 0.016 0.000 2.274 55 E HA 0.226 4.578 4.350 0.003 0.000 0.269 55 E C -1.035 175.598 176.600 0.056 0.000 0.891 55 E CA -0.681 55.739 56.400 0.034 0.000 0.784 55 E CB 1.650 31.375 29.700 0.041 0.000 1.225 55 E HN 0.312 nan 8.360 nan 0.000 0.412 56 Q N 4.562 124.391 119.800 0.048 0.000 2.472 56 Q HA 0.160 4.502 4.340 0.003 0.000 0.227 56 Q C -0.125 175.921 176.000 0.076 0.000 1.156 56 Q CA 0.014 55.850 55.803 0.055 0.000 0.924 56 Q CB 0.037 28.786 28.738 0.018 0.000 1.354 56 Q HN 0.705 nan 8.270 nan 0.000 0.525 57 F N 1.918 121.856 119.950 -0.019 0.000 2.186 57 F HA -0.016 4.513 4.527 0.003 0.000 0.299 57 F C 0.496 176.286 175.800 -0.017 0.000 1.090 57 F CA 1.186 59.176 58.000 -0.017 0.000 1.307 57 F CB 0.389 39.378 39.000 -0.017 0.000 1.019 57 F HN 0.530 nan 8.300 nan 0.000 0.489 58 S N -1.190 114.548 115.700 0.064 0.000 2.669 58 S HA 0.345 4.817 4.470 0.003 0.000 0.266 58 S C -1.440 173.179 174.600 0.032 0.000 1.149 58 S CA -0.996 57.185 58.200 -0.031 0.000 0.842 58 S CB 1.244 64.433 63.200 -0.018 0.000 1.160 58 S HN 0.117 nan 8.310 nan 0.000 0.487 59 N N 0.702 119.405 118.700 0.005 0.000 2.839 59 N HA 0.447 5.189 4.740 0.003 0.000 0.230 59 N C -1.089 174.420 175.510 -0.002 0.000 1.388 59 N CA -0.087 52.968 53.050 0.009 0.000 0.747 59 N CB 0.929 39.418 38.487 0.004 0.000 1.411 59 N HN 0.915 nan 8.380 nan 0.000 0.556 60 M N -0.212 119.383 119.600 -0.008 0.000 2.631 60 M HA 0.848 5.329 4.480 0.003 0.000 0.288 60 M C -0.941 175.344 176.300 -0.025 0.000 1.260 60 M CA -1.104 54.187 55.300 -0.016 0.000 0.842 60 M CB 1.767 34.355 32.600 -0.021 0.000 1.743 60 M HN 0.078 nan 8.290 nan 0.000 0.461 61 A N 1.405 124.217 122.820 -0.014 0.000 2.409 61 A HA 0.432 4.753 4.320 0.003 0.000 0.262 61 A C 1.067 178.633 177.584 -0.030 0.000 1.113 61 A CA 0.009 52.042 52.037 -0.007 0.000 0.790 61 A CB 0.078 19.075 19.000 -0.005 0.000 1.046 61 A HN 1.099 nan 8.150 nan 0.000 0.496 62 S N 1.750 117.426 115.700 -0.039 0.000 2.465 62 S HA -0.175 4.296 4.470 0.003 0.000 0.241 62 S C 1.314 175.929 174.600 0.024 0.000 1.000 62 S CA 1.280 59.451 58.200 -0.049 0.000 0.964 62 S CB -0.308 62.903 63.200 0.019 0.000 0.763 62 S HN 0.840 nan 8.310 nan 0.000 0.512 63 E N 1.546 121.758 120.200 0.020 0.000 2.338 63 E HA -0.109 4.243 4.350 0.003 0.000 0.197 63 E C 0.747 177.353 176.600 0.008 0.000 1.007 63 E CA 0.739 57.149 56.400 0.017 0.000 0.849 63 E CB -0.526 29.175 29.700 0.001 0.000 0.774 63 E HN 0.567 nan 8.360 nan 0.000 0.506 64 N N 0.416 119.117 118.700 0.001 0.000 2.236 64 N HA 0.071 4.813 4.740 0.003 0.000 0.196 64 N C 0.137 175.650 175.510 0.004 0.000 1.114 64 N CA -0.170 52.880 53.050 -0.001 0.000 0.859 64 N CB 0.170 38.652 38.487 -0.009 0.000 0.982 64 N HN 0.179 nan 8.380 nan 0.000 0.493 65 M N 1.913 121.520 119.600 0.011 0.000 2.239 65 M HA 0.039 4.521 4.480 0.003 0.000 0.348 65 M C 0.152 176.468 176.300 0.027 0.000 1.239 65 M CA 0.063 55.380 55.300 0.029 0.000 1.114 65 M CB 0.278 32.919 32.600 0.069 0.000 1.641 65 M HN 0.111 nan 8.290 nan 0.000 0.453 66 T N 1.683 116.248 114.554 0.018 0.000 2.924 66 T HA 0.674 5.026 4.350 0.003 0.000 0.291 66 T C 0.991 175.672 174.700 -0.033 0.000 1.045 66 T CA -0.564 61.536 62.100 0.001 0.000 1.015 66 T CB 1.364 70.235 68.868 0.004 0.000 1.103 66 T HN 0.722 nan 8.240 nan 0.000 0.496 67 G N 0.818 109.595 108.800 -0.038 0.000 2.476 67 G HA2 -0.224 3.737 3.960 0.003 0.000 0.218 67 G HA3 -0.224 3.737 3.960 0.003 0.000 0.218 67 G C 0.979 175.814 174.900 -0.108 0.000 1.164 67 G CA 0.936 45.984 45.100 -0.087 0.000 0.768 67 G HN 0.783 nan 8.290 nan 0.000 0.560 68 D N -0.067 120.312 120.400 -0.035 0.000 2.178 68 D HA -0.071 4.570 4.640 0.003 0.000 0.201 68 D C 2.699 178.993 176.300 -0.010 0.000 0.980 68 D CA 0.626 54.618 54.000 -0.014 0.000 0.842 68 D CB -0.271 40.534 40.800 0.007 0.000 0.948 68 D HN 0.256 nan 8.370 nan 0.000 0.472 69 V N 0.266 120.181 119.914 0.001 0.000 2.488 69 V HA -0.133 3.988 4.120 0.003 0.000 0.246 69 V C 2.518 178.660 176.094 0.079 0.000 1.046 69 V CA 0.723 63.075 62.300 0.086 0.000 1.053 69 V CB -0.167 31.721 31.823 0.109 0.000 0.679 69 V HN 0.058 nan 8.190 nan 0.000 0.458 70 V N -0.297 119.546 119.914 -0.119 0.000 2.515 70 V HA -0.227 3.895 4.120 0.003 0.000 0.250 70 V C 2.287 178.107 176.094 -0.456 0.000 1.058 70 V CA 1.638 63.741 62.300 -0.329 0.000 1.064 70 V CB -0.452 31.008 31.823 -0.605 0.000 0.675 70 V HN 0.443 nan 8.190 nan 0.000 0.461 71 L N -0.281 120.712 121.223 -0.383 0.000 2.017 71 L HA -0.209 4.133 4.340 0.003 0.000 0.208 71 L C 2.684 179.561 176.870 0.012 0.000 1.073 71 L CA 1.831 56.584 54.840 -0.146 0.000 0.745 71 L CB -0.324 41.732 42.059 -0.004 0.000 0.894 71 L HN 0.305 nan 8.230 nan 0.000 0.432 72 K N -0.654 119.786 120.400 0.067 0.000 2.148 72 K HA -0.207 4.114 4.320 0.003 0.000 0.204 72 K C 1.910 178.623 176.600 0.189 0.000 1.050 72 K CA 0.992 57.383 56.287 0.174 0.000 0.942 72 K CB -0.158 32.490 32.500 0.247 0.000 0.724 72 K HN 0.155 nan 8.250 nan 0.000 0.446 73 L N 1.426 122.660 121.223 0.020 0.000 2.027 73 L HA -0.180 4.162 4.340 0.003 0.000 0.206 73 L C 2.379 179.155 176.870 -0.158 0.000 1.074 73 L CA 1.930 56.531 54.840 -0.399 0.000 0.745 73 L CB -0.672 41.052 42.059 -0.559 0.000 0.898 73 L HN 0.172 nan 8.230 nan 0.000 0.433 74 S N -1.317 114.365 115.700 -0.029 0.000 2.382 74 S HA -0.272 4.200 4.470 0.003 0.000 0.228 74 S C 1.864 176.505 174.600 0.068 0.000 1.027 74 S CA 1.356 59.606 58.200 0.083 0.000 0.991 74 S CB -0.751 62.609 63.200 0.267 0.000 0.823 74 S HN 0.672 nan 8.310 nan 0.000 0.469 75 Q N 0.572 120.417 119.800 0.075 0.000 2.079 75 Q HA -0.033 4.308 4.340 0.003 0.000 0.200 75 Q C 2.465 178.498 176.000 0.055 0.000 0.974 75 Q CA 1.455 57.301 55.803 0.072 0.000 0.840 75 Q CB -0.235 28.553 28.738 0.083 0.000 0.898 75 Q HN 0.484 nan 8.270 nan 0.000 0.430 76 R N 0.795 121.330 120.500 0.058 0.000 2.092 76 R HA -0.091 4.250 4.340 0.003 0.000 0.231 76 R C 1.916 178.221 176.300 0.009 0.000 1.119 76 R CA 1.183 57.316 56.100 0.056 0.000 0.970 76 R CB -0.704 29.664 30.300 0.113 0.000 0.864 76 R HN 0.094 nan 8.270 nan 0.000 0.440 77 V N 1.494 121.392 119.914 -0.027 0.000 2.343 77 V HA -0.226 3.896 4.120 0.003 0.000 0.247 77 V C 1.980 178.071 176.094 -0.005 0.000 1.051 77 V CA 2.023 64.301 62.300 -0.037 0.000 1.036 77 V CB -0.629 31.161 31.823 -0.055 0.000 0.654 77 V HN 0.408 nan 8.190 nan 0.000 0.451 78 N N 0.042 118.750 118.700 0.014 0.000 2.120 78 N HA -0.175 4.567 4.740 0.003 0.000 0.188 78 N C 1.852 177.372 175.510 0.016 0.000 1.024 78 N CA 1.519 54.581 53.050 0.019 0.000 0.852 78 N CB -0.136 38.369 38.487 0.030 0.000 1.003 78 N HN 0.615 nan 8.380 nan 0.000 0.424 79 E N 0.368 120.580 120.200 0.020 0.000 2.038 79 E HA -0.162 4.189 4.350 0.003 0.000 0.195 79 E C 1.901 178.509 176.600 0.012 0.000 1.000 79 E CA 0.728 57.140 56.400 0.019 0.000 0.803 79 E CB -0.065 29.651 29.700 0.027 0.000 0.750 79 E HN 0.101 nan 8.360 nan 0.000 0.448 80 L N 0.735 121.962 121.223 0.007 0.000 1.989 80 L HA -0.205 4.137 4.340 0.003 0.000 0.211 80 L C 2.318 179.187 176.870 -0.002 0.000 1.071 80 L CA 1.605 56.446 54.840 0.001 0.000 0.749 80 L CB -0.808 41.245 42.059 -0.010 0.000 0.890 80 L HN 0.188 nan 8.230 nan 0.000 0.431 81 L N -1.147 120.074 121.223 -0.003 0.000 2.353 81 L HA -0.140 4.202 4.340 0.003 0.000 0.220 81 L C 2.367 179.239 176.870 0.002 0.000 1.133 81 L CA 0.737 55.576 54.840 -0.002 0.000 0.798 81 L CB -0.738 41.321 42.059 -0.000 0.000 0.922 81 L HN 0.269 nan 8.230 nan 0.000 0.445 82 A N -0.061 122.761 122.820 0.004 0.000 2.119 82 A HA -0.019 4.303 4.320 0.003 0.000 0.216 82 A C 1.186 178.772 177.584 0.003 0.000 1.152 82 A CA 0.202 52.242 52.037 0.005 0.000 0.708 82 A CB -0.193 18.811 19.000 0.007 0.000 0.805 82 A HN 0.281 nan 8.150 nan 0.000 0.460 83 R N 0.567 121.069 120.500 0.003 0.000 2.438 83 R HA 0.174 4.515 4.340 0.003 0.000 0.287 83 R C -0.322 175.979 176.300 0.001 0.000 1.077 83 R CA -0.265 55.836 56.100 0.002 0.000 1.034 83 R CB 0.426 30.728 30.300 0.002 0.000 0.993 83 R HN 0.151 nan 8.270 nan 0.000 0.459 84 D N 1.339 121.739 120.400 0.001 0.000 2.219 84 D HA -0.139 4.503 4.640 0.003 0.000 0.205 84 D C 0.943 177.242 176.300 -0.001 0.000 0.970 84 D CA 1.261 55.261 54.000 0.000 0.000 0.851 84 D CB 0.067 40.867 40.800 0.000 0.000 0.943 84 D HN 0.582 nan 8.370 nan 0.000 0.488 85 D N -0.053 120.347 120.400 -0.001 0.000 2.319 85 D HA -0.036 4.606 4.640 0.003 0.000 0.230 85 D C -0.111 176.187 176.300 -0.002 0.000 1.094 85 D CA -0.004 53.995 54.000 -0.001 0.000 0.856 85 D CB 0.132 40.931 40.800 -0.001 0.000 0.915 85 D HN -0.074 nan 8.370 nan 0.000 0.517 86 V N 1.335 121.247 119.914 -0.003 0.000 2.483 86 V HA 0.141 4.262 4.120 0.003 0.000 0.297 86 V C 0.182 176.273 176.094 -0.005 0.000 1.027 86 V CA -0.681 61.616 62.300 -0.005 0.000 0.855 86 V CB 2.126 33.946 31.823 -0.006 0.000 0.995 86 V HN -0.077 nan 8.190 nan 0.000 0.424 87 D N 3.188 123.585 120.400 -0.005 0.000 2.355 87 D HA 0.296 4.937 4.640 0.003 0.000 0.206 87 D C 0.777 177.075 176.300 -0.004 0.000 1.010 87 D CA 0.991 54.989 54.000 -0.003 0.000 0.875 87 D CB 1.694 42.493 40.800 -0.002 0.000 0.966 87 D HN 0.729 nan 8.370 nan 0.000 0.512 88 G N -0.345 108.449 108.800 -0.010 0.000 2.466 88 G HA2 0.441 4.402 3.960 0.003 0.000 0.291 88 G HA3 0.441 4.402 3.960 0.003 0.000 0.291 88 G C -1.880 173.003 174.900 -0.029 0.000 1.460 88 G CA -0.474 44.618 45.100 -0.014 0.000 0.791 88 G HN -0.067 nan 8.290 nan 0.000 0.505 89 V N -0.263 119.624 119.914 -0.045 0.000 2.760 89 V HA 0.675 4.796 4.120 0.003 0.000 0.309 89 V C -0.466 175.564 176.094 -0.108 0.000 1.077 89 V CA -0.749 61.505 62.300 -0.077 0.000 0.910 89 V CB 1.923 33.687 31.823 -0.099 0.000 1.008 89 V HN 0.710 nan 8.190 nan 0.000 0.424 90 V N 5.642 125.486 119.914 -0.116 0.000 2.417 90 V HA 0.547 4.668 4.120 0.003 0.000 0.291 90 V C -0.382 175.591 176.094 -0.201 0.000 1.024 90 V CA -0.375 61.845 62.300 -0.134 0.000 0.861 90 V CB 1.768 33.545 31.823 -0.077 0.000 0.985 90 V HN 0.682 nan 8.190 nan 0.000 0.436 91 I N 4.442 124.813 120.570 -0.331 0.000 2.382 91 I HA 0.333 4.505 4.170 0.003 0.000 0.285 91 I C 0.494 176.493 176.117 -0.196 0.000 1.007 91 I CA -0.401 60.661 61.300 -0.397 0.000 1.142 91 I CB 2.042 39.491 38.000 -0.917 0.000 1.289 91 I HN 0.672 nan 8.210 nan 0.000 0.453 92 T N 2.335 116.853 114.554 -0.060 0.000 2.832 92 T HA 0.347 4.699 4.350 0.003 0.000 0.296 92 T C -0.405 174.385 174.700 0.149 0.000 0.968 92 T CA -0.272 61.852 62.100 0.040 0.000 1.107 92 T CB 1.132 70.014 68.868 0.024 0.000 0.916 92 T HN 0.572 nan 8.240 nan 0.000 0.517 93 H N 0.805 119.926 119.070 0.086 0.000 3.037 93 H HA 0.457 5.015 4.556 0.003 0.000 0.355 93 H C 0.197 175.599 175.328 0.122 0.000 1.263 93 H CA -0.364 55.767 56.048 0.138 0.000 1.129 93 H CB 1.759 31.688 29.762 0.279 0.000 1.861 93 H HN 1.026 nan 8.280 nan 0.000 0.546 94 G N 0.534 109.409 108.800 0.125 0.000 2.491 94 G HA2 0.140 4.101 3.960 0.003 0.000 0.242 94 G HA3 0.140 4.101 3.960 0.003 0.000 0.242 94 G C 1.161 176.282 174.900 0.369 0.000 1.266 94 G CA 0.324 45.541 45.100 0.196 0.000 0.844 94 G HN 0.684 nan 8.290 nan 0.000 0.571 95 T N -0.778 113.961 114.554 0.308 0.000 2.867 95 T HA -0.122 4.230 4.350 0.003 0.000 0.268 95 T C 1.553 176.480 174.700 0.378 0.000 1.057 95 T CA 1.623 63.977 62.100 0.424 0.000 1.136 95 T CB -0.174 68.976 68.868 0.470 0.000 0.874 95 T HN 0.364 nan 8.240 nan 0.000 0.466 96 D N 2.397 122.938 120.400 0.234 0.000 2.116 96 D HA -0.086 4.556 4.640 0.003 0.000 0.193 96 D C 2.054 178.440 176.300 0.143 0.000 0.998 96 D CA 2.186 56.274 54.000 0.146 0.000 0.836 96 D CB -0.547 40.308 40.800 0.092 0.000 0.951 96 D HN 0.734 nan 8.370 nan 0.000 0.449 97 T N -2.511 112.160 114.554 0.195 0.000 3.252 97 T HA 0.223 4.575 4.350 0.003 0.000 0.286 97 T C 1.399 176.149 174.700 0.084 0.000 1.013 97 T CA -0.255 61.931 62.100 0.144 0.000 0.914 97 T CB 0.200 69.153 68.868 0.143 0.000 1.131 97 T HN -0.068 nan 8.240 nan 0.000 0.529 98 V N 2.574 122.528 119.914 0.065 0.000 2.594 98 V HA -0.170 3.951 4.120 0.003 0.000 0.253 98 V C 2.564 178.424 176.094 -0.390 0.000 1.069 98 V CA 2.536 64.621 62.300 -0.358 0.000 1.082 98 V CB -0.397 31.336 31.823 -0.149 0.000 0.680 98 V HN 0.812 nan 8.190 nan 0.000 0.469 99 E N -0.895 119.225 120.200 -0.133 0.000 2.204 99 E HA -0.256 4.096 4.350 0.003 0.000 0.194 99 E C 1.835 178.228 176.600 -0.345 0.000 0.989 99 E CA 1.501 57.790 56.400 -0.185 0.000 0.824 99 E CB -0.265 29.409 29.700 -0.043 0.000 0.756 99 E HN 0.743 nan 8.360 nan 0.000 0.477 100 E N 1.070 121.116 120.200 -0.257 0.000 2.033 100 E HA -0.052 4.300 4.350 0.003 0.000 0.189 100 E C 2.221 178.737 176.600 -0.141 0.000 0.979 100 E CA 1.164 57.461 56.400 -0.173 0.000 0.802 100 E CB 0.110 29.766 29.700 -0.074 0.000 0.763 100 E HN 0.137 nan 8.360 nan 0.000 0.449 101 S N 0.911 116.458 115.700 -0.255 0.000 2.368 101 S HA -0.163 4.309 4.470 0.003 0.000 0.225 101 S C 2.124 176.458 174.600 -0.444 0.000 1.030 101 S CA 0.977 59.017 58.200 -0.267 0.000 0.999 101 S CB -0.233 62.801 63.200 -0.278 0.000 0.844 101 S HN 0.363 nan 8.310 nan 0.000 0.459 102 A N 0.660 122.915 122.820 -0.942 0.000 1.877 102 A HA -0.145 4.176 4.320 0.003 0.000 0.216 102 A C 2.007 179.474 177.584 -0.194 0.000 1.186 102 A CA 1.644 53.092 52.037 -0.983 0.000 0.620 102 A CB -0.966 17.469 19.000 -0.943 0.000 0.822 102 A HN 0.552 nan 8.150 nan 0.000 0.443 103 Y N -0.972 119.181 120.300 -0.244 0.000 2.293 103 Y HA -0.121 4.431 4.550 0.003 0.000 0.291 103 Y C 1.880 177.791 175.900 0.019 0.000 1.137 103 Y CA 0.878 58.927 58.100 -0.084 0.000 1.202 103 Y CB -0.616 37.781 38.460 -0.106 0.000 0.990 103 Y HN 0.369 nan 8.280 nan 0.000 0.537 104 F N -0.494 119.345 119.950 -0.185 0.000 2.075 104 F HA -0.225 4.303 4.527 0.002 0.000 0.297 104 F C 1.827 177.544 175.800 -0.138 0.000 1.113 104 F CA 1.515 59.383 58.000 -0.221 0.000 1.218 104 F CB -0.358 38.562 39.000 -0.133 0.000 0.984 104 F HN 0.011 nan 8.300 nan 0.000 0.472 105 L N -0.181 121.221 121.223 0.298 0.000 2.201 105 L HA -0.197 4.145 4.340 0.003 0.000 0.212 105 L C 2.245 179.198 176.870 0.139 0.000 1.105 105 L CA 1.665 56.656 54.840 0.253 0.000 0.775 105 L CB -1.232 41.027 42.059 0.333 0.000 0.913 105 L HN 0.243 nan 8.230 nan 0.000 0.440 106 H N -0.600 118.477 119.070 0.011 0.000 2.422 106 H HA -0.125 4.432 4.556 0.003 0.000 0.298 106 H C 1.873 177.187 175.328 -0.023 0.000 1.098 106 H CA 1.718 57.771 56.048 0.009 0.000 1.315 106 H CB 0.097 29.894 29.762 0.057 0.000 1.382 106 H HN 0.278 nan 8.280 nan 0.000 0.523 107 L N -0.914 120.209 121.223 -0.166 0.000 2.477 107 L HA 0.087 4.428 4.340 0.003 0.000 0.220 107 L C 1.876 178.655 176.870 -0.151 0.000 1.106 107 L CA 1.076 55.780 54.840 -0.227 0.000 0.851 107 L CB 0.178 41.893 42.059 -0.573 0.000 0.994 107 L HN 0.413 nan 8.230 nan 0.000 0.462 108 T N -4.643 109.823 114.554 -0.146 0.000 3.010 108 T HA 0.210 4.561 4.350 0.003 0.000 0.257 108 T C 0.521 175.227 174.700 0.010 0.000 1.020 108 T CA -0.129 61.927 62.100 -0.073 0.000 0.938 108 T CB 0.121 68.928 68.868 -0.101 0.000 1.049 108 T HN -0.103 nan 8.240 nan 0.000 0.522 109 V N 3.704 123.634 119.914 0.027 0.000 2.389 109 V HA 0.275 4.397 4.120 0.003 0.000 0.264 109 V C 0.366 176.473 176.094 0.021 0.000 1.049 109 V CA -0.679 61.644 62.300 0.038 0.000 0.932 109 V CB 0.668 32.524 31.823 0.056 0.000 1.011 109 V HN 0.348 nan 8.190 nan 0.000 0.475 110 K N 3.530 123.939 120.400 0.015 0.000 2.751 110 K HA 0.341 4.663 4.320 0.003 0.000 0.252 110 K C 0.055 176.660 176.600 0.008 0.000 1.277 110 K CA 0.170 56.460 56.287 0.006 0.000 1.226 110 K CB 0.462 32.962 32.500 0.000 0.000 1.658 110 K HN 0.550 nan 8.250 nan 0.000 0.303 111 S N 0.296 116.005 115.700 0.015 0.000 2.547 111 S HA 0.231 4.703 4.470 0.003 0.000 0.270 111 S C -0.677 173.937 174.600 0.023 0.000 1.150 111 S CA -0.639 57.570 58.200 0.014 0.000 0.850 111 S CB 1.471 64.678 63.200 0.012 0.000 1.118 111 S HN 0.255 nan 8.310 nan 0.000 0.461 112 D N 1.591 122.002 120.400 0.018 0.000 2.349 112 D HA 0.173 4.815 4.640 0.003 0.000 0.214 112 D C -0.057 176.253 176.300 0.017 0.000 1.063 112 D CA 0.313 54.327 54.000 0.024 0.000 0.847 112 D CB 0.341 41.151 40.800 0.015 0.000 0.933 112 D HN 0.435 nan 8.370 nan 0.000 0.513 113 K N 1.680 122.087 120.400 0.012 0.000 2.355 113 K HA 0.178 4.500 4.320 0.003 0.000 0.270 113 K C -2.479 174.128 176.600 0.012 0.000 1.003 113 K CA -1.365 54.928 56.287 0.009 0.000 0.957 113 K CB 0.286 32.789 32.500 0.004 0.000 0.939 113 K HN -0.144 nan 8.250 nan 0.000 0.482 114 P HA -0.015 nan 4.420 nan 0.000 0.267 114 P C -1.053 176.253 177.300 0.011 0.000 1.205 114 P CA -0.037 63.076 63.100 0.021 0.000 0.765 114 P CB 0.562 32.280 31.700 0.029 0.000 0.828 115 V N 5.324 125.254 119.914 0.026 0.000 2.349 115 V HA 0.236 4.357 4.120 0.003 0.000 0.284 115 V C -0.174 175.943 176.094 0.039 0.000 1.014 115 V CA -0.495 61.808 62.300 0.006 0.000 0.826 115 V CB 1.926 33.776 31.823 0.045 0.000 1.009 115 V HN 0.195 nan 8.190 nan 0.000 0.431 116 V N 5.657 125.556 119.914 -0.025 0.000 2.350 116 V HA 0.487 4.609 4.120 0.003 0.000 0.285 116 V C -0.391 175.677 176.094 -0.044 0.000 1.014 116 V CA -0.572 61.741 62.300 0.022 0.000 0.831 116 V CB 1.382 33.213 31.823 0.014 0.000 1.000 116 V HN 0.609 nan 8.190 nan 0.000 0.433 117 F N 3.701 123.619 119.950 -0.053 0.000 2.399 117 F HA 0.600 5.129 4.527 0.003 0.000 0.342 117 F C 0.327 176.073 175.800 -0.089 0.000 1.106 117 F CA 0.047 58.002 58.000 -0.076 0.000 1.196 117 F CB 1.631 40.556 39.000 -0.125 0.000 1.163 117 F HN 0.312 nan 8.300 nan 0.000 0.547 118 V N 2.556 122.516 119.914 0.076 0.000 2.925 118 V HA 0.942 5.064 4.120 0.003 0.000 0.311 118 V C -1.136 174.978 176.094 0.032 0.000 1.104 118 V CA -0.361 61.946 62.300 0.012 0.000 0.954 118 V CB 1.704 33.521 31.823 -0.010 0.000 1.022 118 V HN 1.015 nan 8.190 nan 0.000 0.427 119 A N 4.101 126.915 122.820 -0.010 0.000 2.529 119 A HA 1.091 5.412 4.320 0.003 0.000 0.296 119 A C -0.859 176.745 177.584 0.034 0.000 1.205 119 A CA -0.256 51.802 52.037 0.035 0.000 0.671 119 A CB 1.671 20.695 19.000 0.039 0.000 1.301 119 A HN 2.332 nan 8.150 nan 0.000 0.450 120 A N -0.659 122.205 122.820 0.074 0.000 2.520 120 A HA 0.613 4.935 4.320 0.003 0.000 0.298 120 A C -0.114 177.531 177.584 0.101 0.000 1.051 120 A CA -0.414 51.660 52.037 0.063 0.000 0.690 120 A CB 1.030 20.039 19.000 0.015 0.000 1.281 120 A HN 0.690 nan 8.150 nan 0.000 0.402 121 M N 0.410 120.072 119.600 0.103 0.000 2.510 121 M HA 0.157 4.639 4.480 0.003 0.000 0.256 121 M C 0.652 176.989 176.300 0.062 0.000 1.132 121 M CA 1.076 56.450 55.300 0.124 0.000 1.105 121 M CB -0.584 32.095 32.600 0.130 0.000 1.375 121 M HN 0.690 nan 8.290 nan 0.000 0.477 122 R N 0.902 121.390 120.500 -0.019 0.000 2.514 122 R HA 0.392 4.734 4.340 0.003 0.000 0.301 122 R C -2.329 173.822 176.300 -0.248 0.000 0.962 122 R CA -1.707 54.325 56.100 -0.113 0.000 0.882 122 R CB 1.308 31.572 30.300 -0.060 0.000 1.143 122 R HN -0.039 nan 8.270 nan 0.000 0.452 123 P HA -0.041 nan 4.420 nan 0.000 0.270 123 P C -0.014 177.151 177.300 -0.224 0.000 1.223 123 P CA 0.123 62.926 63.100 -0.494 0.000 0.785 123 P CB 0.830 32.089 31.700 -0.734 0.000 0.923 124 A N 2.333 125.061 122.820 -0.153 0.000 2.076 124 A HA -0.156 4.165 4.320 0.003 0.000 0.220 124 A C 1.785 179.327 177.584 -0.070 0.000 1.160 124 A CA 2.275 54.261 52.037 -0.085 0.000 0.653 124 A CB -1.695 17.271 19.000 -0.057 0.000 0.801 124 A HN 0.695 nan 8.150 nan 0.000 0.455 125 T N -3.186 111.319 114.554 -0.082 0.000 3.081 125 T HA 0.559 4.911 4.350 0.003 0.000 0.250 125 T C 0.732 175.402 174.700 -0.049 0.000 1.100 125 T CA 0.388 62.457 62.100 -0.052 0.000 1.038 125 T CB -0.273 68.572 68.868 -0.038 0.000 0.962 125 T HN 0.579 nan 8.240 nan 0.000 0.516 126 A N 2.310 125.088 122.820 -0.070 0.000 2.322 126 A HA 0.654 4.976 4.320 0.003 0.000 0.269 126 A C 0.500 178.064 177.584 -0.033 0.000 1.094 126 A CA -1.024 50.983 52.037 -0.051 0.000 0.807 126 A CB -0.125 18.834 19.000 -0.069 0.000 1.047 126 A HN 0.790 nan 8.150 nan 0.000 0.487 127 I N -0.618 119.940 120.570 -0.019 0.000 2.634 127 I HA 0.368 4.539 4.170 0.003 0.000 0.284 127 I C 0.381 176.489 176.117 -0.014 0.000 1.124 127 I CA 0.597 61.889 61.300 -0.014 0.000 1.417 127 I CB 0.575 38.571 38.000 -0.007 0.000 1.396 127 I HN 0.733 nan 8.210 nan 0.000 0.571 128 S N 2.938 118.630 115.700 -0.013 0.000 3.698 128 S HA -0.180 4.291 4.470 0.003 0.000 0.338 128 S C 0.457 175.048 174.600 -0.015 0.000 1.089 128 S CA 0.563 58.757 58.200 -0.010 0.000 0.991 128 S CB -1.863 61.334 63.200 -0.005 0.000 0.909 128 S HN 1.287 nan 8.310 nan 0.000 0.485 129 A N 1.477 124.282 122.820 -0.024 0.000 2.540 129 A HA 0.341 4.662 4.320 0.003 0.000 0.239 129 A C 1.280 178.851 177.584 -0.022 0.000 1.061 129 A CA 0.407 52.423 52.037 -0.034 0.000 0.758 129 A CB 0.248 19.220 19.000 -0.047 0.000 0.991 129 A HN 0.565 nan 8.150 nan 0.000 0.502 130 D N 2.634 123.024 120.400 -0.017 0.000 2.333 130 D HA -0.020 4.622 4.640 0.003 0.000 0.208 130 D C 1.497 177.792 176.300 -0.009 0.000 0.984 130 D CA 0.966 54.963 54.000 -0.006 0.000 0.873 130 D CB -0.711 40.095 40.800 0.010 0.000 0.935 130 D HN 0.562 nan 8.370 nan 0.000 0.521 131 G N 2.157 110.947 108.800 -0.016 0.000 2.491 131 G HA2 -0.236 3.726 3.960 0.003 0.000 0.218 131 G HA3 -0.236 3.726 3.960 0.003 0.000 0.218 131 G C -0.526 174.365 174.900 -0.015 0.000 1.180 131 G CA 0.888 45.979 45.100 -0.014 0.000 0.774 131 G HN 0.331 nan 8.290 nan 0.000 0.562 132 P HA -0.162 nan 4.420 nan 0.000 0.214 132 P C 2.036 179.327 177.300 -0.015 0.000 1.163 132 P CA 1.582 64.673 63.100 -0.016 0.000 0.889 132 P CB -0.115 31.576 31.700 -0.016 0.000 0.790 133 M N -0.784 118.807 119.600 -0.015 0.000 2.175 133 M HA -0.106 4.376 4.480 0.003 0.000 0.264 133 M C 1.443 177.732 176.300 -0.019 0.000 1.063 133 M CA 1.764 57.054 55.300 -0.016 0.000 1.119 133 M CB -1.173 31.418 32.600 -0.015 0.000 1.377 133 M HN -0.203 nan 8.290 nan 0.000 0.415 134 N N 0.322 119.011 118.700 -0.018 0.000 2.104 134 N HA -0.158 4.584 4.740 0.003 0.000 0.190 134 N C 1.657 177.153 175.510 -0.023 0.000 1.024 134 N CA 1.535 54.572 53.050 -0.022 0.000 0.853 134 N CB -0.796 37.680 38.487 -0.017 0.000 1.008 134 N HN 0.361 nan 8.380 nan 0.000 0.424 135 L N 1.139 122.351 121.223 -0.018 0.000 2.056 135 L HA 0.026 4.368 4.340 0.003 0.000 0.207 135 L C 2.047 178.905 176.870 -0.020 0.000 1.078 135 L CA 1.181 56.010 54.840 -0.019 0.000 0.749 135 L CB -0.710 41.340 42.059 -0.016 0.000 0.901 135 L HN 0.151 nan 8.230 nan 0.000 0.433 136 L N -0.785 120.427 121.223 -0.019 0.000 2.046 136 L HA -0.239 4.102 4.340 0.003 0.000 0.208 136 L C 2.494 179.351 176.870 -0.023 0.000 1.077 136 L CA 1.656 56.484 54.840 -0.019 0.000 0.747 136 L CB -0.203 41.845 42.059 -0.018 0.000 0.896 136 L HN 0.418 nan 8.230 nan 0.000 0.432 137 E N -0.490 119.695 120.200 -0.026 0.000 2.072 137 E HA -0.195 4.157 4.350 0.003 0.000 0.191 137 E C 2.178 178.761 176.600 -0.029 0.000 0.985 137 E CA 1.005 57.386 56.400 -0.032 0.000 0.801 137 E CB -0.118 29.558 29.700 -0.040 0.000 0.750 137 E HN 0.554 nan 8.360 nan 0.000 0.452 138 A N 0.972 123.776 122.820 -0.025 0.000 1.902 138 A HA -0.151 4.170 4.320 0.003 0.000 0.217 138 A C 2.483 180.057 177.584 -0.016 0.000 1.181 138 A CA 1.200 53.225 52.037 -0.020 0.000 0.623 138 A CB -0.616 18.370 19.000 -0.023 0.000 0.818 138 A HN 0.116 nan 8.150 nan 0.000 0.443 139 V N -0.035 119.867 119.914 -0.019 0.000 2.358 139 V HA -0.226 3.896 4.120 0.003 0.000 0.246 139 V C 2.621 178.708 176.094 -0.012 0.000 1.047 139 V CA 2.152 64.442 62.300 -0.017 0.000 1.035 139 V CB -0.818 30.995 31.823 -0.018 0.000 0.658 139 V HN 0.682 nan 8.190 nan 0.000 0.452 140 R N 0.036 120.526 120.500 -0.016 0.000 2.091 140 R HA -0.152 4.190 4.340 0.003 0.000 0.238 140 R C 2.195 178.491 176.300 -0.006 0.000 1.136 140 R CA 1.885 57.975 56.100 -0.017 0.000 0.959 140 R CB -0.329 29.953 30.300 -0.030 0.000 0.856 140 R HN 0.389 nan 8.270 nan 0.000 0.437 141 V N 1.027 120.940 119.914 -0.002 0.000 2.307 141 V HA -0.197 3.925 4.120 0.003 0.000 0.245 141 V C 2.505 178.633 176.094 0.057 0.000 1.045 141 V CA 1.886 64.207 62.300 0.034 0.000 1.024 141 V CB -0.763 31.080 31.823 0.034 0.000 0.651 141 V HN 0.562 nan 8.190 nan 0.000 0.449 142 A N 0.380 123.217 122.820 0.029 0.000 1.978 142 A HA -0.081 4.241 4.320 0.003 0.000 0.220 142 A C 2.205 179.801 177.584 0.019 0.000 1.170 142 A CA 1.889 53.938 52.037 0.021 0.000 0.636 142 A CB -0.839 18.158 19.000 -0.004 0.000 0.810 142 A HN 0.578 nan 8.150 nan 0.000 0.448 143 G N -1.460 107.349 108.800 0.015 0.000 3.088 143 G HA2 0.130 4.092 3.960 0.003 0.000 0.217 143 G HA3 0.130 4.092 3.960 0.003 0.000 0.217 143 G C 0.136 175.047 174.900 0.019 0.000 1.159 143 G CA 0.224 45.331 45.100 0.011 0.000 0.760 143 G HN 0.424 nan 8.290 nan 0.000 0.550 144 D N 1.103 121.525 120.400 0.037 0.000 2.264 144 D HA 0.084 4.725 4.640 0.003 0.000 0.250 144 D C 1.510 177.840 176.300 0.051 0.000 1.113 144 D CA -0.430 53.599 54.000 0.048 0.000 0.871 144 D CB 1.299 42.146 40.800 0.079 0.000 1.167 144 D HN 0.103 nan 8.370 nan 0.000 0.447 145 K N 3.420 123.839 120.400 0.033 0.000 2.209 145 K HA -0.179 4.143 4.320 0.003 0.000 0.204 145 K C 0.997 177.608 176.600 0.018 0.000 1.048 145 K CA 1.040 57.340 56.287 0.020 0.000 0.940 145 K CB -0.063 32.444 32.500 0.011 0.000 0.729 145 K HN 0.379 nan 8.250 nan 0.000 0.451 146 Q N 0.954 120.781 119.800 0.045 0.000 2.436 146 Q HA 0.075 4.416 4.340 0.003 0.000 0.209 146 Q C 1.397 177.358 176.000 -0.065 0.000 0.965 146 Q CA 0.722 56.541 55.803 0.026 0.000 0.910 146 Q CB -0.063 28.750 28.738 0.126 0.000 0.980 146 Q HN 0.350 nan 8.270 nan 0.000 0.491 147 S N 0.035 115.750 115.700 0.026 0.000 2.603 147 S HA 0.087 4.558 4.470 0.003 0.000 0.220 147 S C 0.631 175.196 174.600 -0.059 0.000 0.967 147 S CA -0.061 58.134 58.200 -0.008 0.000 0.920 147 S CB 0.230 63.524 63.200 0.156 0.000 0.773 147 S HN 0.252 nan 8.310 nan 0.000 0.529 148 R N 0.726 121.196 120.500 -0.049 0.000 2.590 148 R HA 0.330 4.672 4.340 0.003 0.000 0.274 148 R C 1.252 177.529 176.300 -0.038 0.000 1.061 148 R CA 0.682 56.764 56.100 -0.030 0.000 1.081 148 R CB 0.106 30.396 30.300 -0.017 0.000 0.984 148 R HN 0.286 nan 8.270 nan 0.000 0.448 149 G N 2.152 110.953 108.800 0.002 0.000 2.225 149 G HA2 -0.343 3.618 3.960 0.003 0.000 0.267 149 G HA3 -0.343 3.618 3.960 0.003 0.000 0.267 149 G C 0.544 175.489 174.900 0.075 0.000 1.024 149 G CA 0.514 45.645 45.100 0.050 0.000 0.784 149 G HN 0.675 nan 8.290 nan 0.000 0.507 150 R N -0.156 120.334 120.500 -0.016 0.000 2.362 150 R HA 0.456 4.798 4.340 0.003 0.000 0.227 150 R C 1.497 177.654 176.300 -0.238 0.000 0.905 150 R CA 0.487 56.544 56.100 -0.072 0.000 1.067 150 R CB 0.399 30.630 30.300 -0.116 0.000 1.078 150 R HN 1.449 nan 8.270 nan 0.000 0.516 151 G N 0.617 109.199 108.800 -0.365 0.000 2.756 151 G HA2 -0.240 3.722 3.960 0.003 0.000 0.678 151 G HA3 -0.240 3.722 3.960 0.003 0.000 0.678 151 G C -0.395 174.494 174.900 -0.018 0.000 1.349 151 G CA -0.848 43.928 45.100 -0.539 0.000 0.847 151 G HN -0.001 nan 8.290 nan 0.000 0.548 152 V N 1.247 121.317 119.914 0.260 0.000 2.655 152 V HA 0.475 4.597 4.120 0.003 0.000 0.300 152 V C 1.130 177.306 176.094 0.138 0.000 1.044 152 V CA 0.766 63.202 62.300 0.226 0.000 1.095 152 V CB 1.020 33.025 31.823 0.304 0.000 0.952 152 V HN 0.686 nan 8.190 nan 0.000 0.485 153 M N 4.282 123.967 119.600 0.142 0.000 2.664 153 M HA 0.641 5.122 4.480 0.003 0.000 0.314 153 M C -1.141 175.231 176.300 0.120 0.000 1.200 153 M CA -0.798 54.567 55.300 0.108 0.000 0.916 153 M CB 2.388 35.058 32.600 0.117 0.000 1.717 153 M HN 0.295 nan 8.290 nan 0.000 0.470 154 V N 2.192 122.141 119.914 0.058 0.000 2.443 154 V HA 0.455 4.577 4.120 0.003 0.000 0.293 154 V C -0.808 175.265 176.094 -0.035 0.000 1.021 154 V CA -0.752 61.543 62.300 -0.007 0.000 0.848 154 V CB 1.793 33.539 31.823 -0.128 0.000 0.998 154 V HN 0.611 nan 8.190 nan 0.000 0.424 155 V N 6.721 126.610 119.914 -0.042 0.000 2.398 155 V HA 0.683 4.805 4.120 0.003 0.000 0.286 155 V C -0.273 175.766 176.094 -0.091 0.000 1.026 155 V CA -0.454 61.813 62.300 -0.055 0.000 0.868 155 V CB 1.621 33.427 31.823 -0.028 0.000 0.982 155 V HN 0.785 nan 8.190 nan 0.000 0.443 156 I N 3.909 124.424 120.570 -0.092 0.000 2.763 156 I HA 0.336 4.508 4.170 0.003 0.000 0.292 156 I C -0.254 175.836 176.117 -0.044 0.000 1.610 156 I CA -0.405 60.855 61.300 -0.066 0.000 1.002 156 I CB 1.790 39.732 38.000 -0.097 0.000 1.416 156 I HN 0.692 nan 8.210 nan 0.000 0.479 157 N N 4.811 123.498 118.700 -0.021 0.000 2.725 157 N HA -0.199 4.542 4.740 0.003 0.000 0.251 157 N C -0.103 175.359 175.510 -0.080 0.000 1.031 157 N CA 1.640 54.675 53.050 -0.024 0.000 0.720 157 N CB -0.807 37.693 38.487 0.022 0.000 0.930 157 N HN 0.844 nan 8.380 nan 0.000 0.543 158 D N -2.893 117.456 120.400 -0.086 0.000 3.077 158 D HA -0.240 4.402 4.640 0.003 0.000 0.217 158 D C -0.409 175.779 176.300 -0.188 0.000 1.162 158 D CA 1.208 55.143 54.000 -0.108 0.000 0.943 158 D CB -0.547 40.201 40.800 -0.086 0.000 1.122 158 D HN 0.562 nan 8.370 nan 0.000 0.413 159 R N 0.077 120.424 120.500 -0.256 0.000 2.778 159 R HA 0.715 5.057 4.340 0.003 0.000 0.277 159 R C 0.372 176.536 176.300 -0.226 0.000 0.977 159 R CA -0.754 55.076 56.100 -0.450 0.000 0.950 159 R CB 1.310 30.993 30.300 -1.027 0.000 1.165 159 R HN 0.053 nan 8.270 nan 0.000 0.474 160 I N 1.006 121.498 120.570 -0.128 0.000 2.382 160 I HA 0.381 4.553 4.170 0.003 0.000 0.285 160 I C 0.476 176.720 176.117 0.211 0.000 1.007 160 I CA -0.621 60.705 61.300 0.043 0.000 1.142 160 I CB 2.025 40.060 38.000 0.059 0.000 1.289 160 I HN 0.573 nan 8.210 nan 0.000 0.453 161 G N 3.191 112.122 108.800 0.218 0.000 2.420 161 G HA2 0.414 4.375 3.960 0.003 0.000 0.331 161 G HA3 0.414 4.375 3.960 0.003 0.000 0.331 161 G C -0.636 174.345 174.900 0.135 0.000 1.168 161 G CA -0.419 44.844 45.100 0.271 0.000 0.936 161 G HN 0.478 nan 8.290 nan 0.000 0.479 162 S N 0.507 116.267 115.700 0.100 0.000 2.549 162 S HA 0.382 4.854 4.470 0.003 0.000 0.279 162 S C 1.749 176.259 174.600 -0.149 0.000 1.321 162 S CA 0.214 58.382 58.200 -0.054 0.000 1.054 162 S CB 0.931 64.043 63.200 -0.147 0.000 0.899 162 S HN 1.133 nan 8.310 nan 0.000 0.497 163 A N 4.724 127.397 122.820 -0.245 0.000 2.024 163 A HA -0.108 4.214 4.320 0.003 0.000 0.220 163 A C 2.056 179.495 177.584 -0.241 0.000 1.164 163 A CA 1.852 53.763 52.037 -0.210 0.000 0.643 163 A CB -0.536 18.355 19.000 -0.182 0.000 0.806 163 A HN 0.873 nan 8.150 nan 0.000 0.451 164 R N -1.552 118.596 120.500 -0.587 0.000 2.153 164 R HA 0.016 4.357 4.340 0.003 0.000 0.218 164 R C 1.247 177.154 176.300 -0.655 0.000 1.072 164 R CA 1.606 57.274 56.100 -0.720 0.000 0.990 164 R CB -0.546 29.332 30.300 -0.703 0.000 0.889 164 R HN 0.672 nan 8.270 nan 0.000 0.452 165 Y N -1.700 118.407 120.300 -0.321 0.000 2.607 165 Y HA 0.280 4.831 4.550 0.003 0.000 0.276 165 Y C 0.452 176.231 175.900 -0.202 0.000 1.117 165 Y CA -1.168 56.758 58.100 -0.289 0.000 1.273 165 Y CB 0.391 38.749 38.460 -0.171 0.000 1.282 165 Y HN -0.070 nan 8.280 nan 0.000 0.514 166 I N 1.172 121.795 120.570 0.088 0.000 2.692 166 I HA 0.062 4.234 4.170 0.003 0.000 0.284 166 I C 0.312 176.566 176.117 0.230 0.000 1.159 166 I CA 1.077 62.473 61.300 0.161 0.000 1.423 166 I CB 0.896 39.023 38.000 0.211 0.000 1.380 166 I HN -0.008 nan 8.210 nan 0.000 0.580 167 T N 6.141 120.835 114.554 0.233 0.000 2.889 167 T HA 0.295 4.646 4.350 0.003 0.000 0.315 167 T C -1.034 173.640 174.700 -0.043 0.000 1.291 167 T CA -0.972 61.237 62.100 0.182 0.000 1.028 167 T CB 0.837 69.771 68.868 0.109 0.000 1.235 167 T HN 0.644 nan 8.240 nan 0.000 0.491 168 K N 2.420 122.653 120.400 -0.278 0.000 2.292 168 K HA 0.286 4.608 4.320 0.003 0.000 0.290 168 K C 1.330 177.739 176.600 -0.319 0.000 1.083 168 K CA 0.184 56.036 56.287 -0.725 0.000 0.918 168 K CB 0.264 32.377 32.500 -0.644 0.000 1.089 168 K HN 0.743 nan 8.250 nan 0.000 0.473 169 T N 0.544 114.940 114.554 -0.262 0.000 3.065 169 T HA 0.047 4.398 4.350 0.003 0.000 0.252 169 T C 0.507 175.141 174.700 -0.110 0.000 1.099 169 T CA -0.100 61.920 62.100 -0.133 0.000 1.063 169 T CB 0.052 68.870 68.868 -0.084 0.000 0.948 169 T HN 0.426 nan 8.240 nan 0.000 0.506 170 N N -0.117 118.499 118.700 -0.139 0.000 2.225 170 N HA 0.561 5.303 4.740 0.003 0.000 0.298 170 N C 0.913 176.368 175.510 -0.091 0.000 1.076 170 N CA 0.093 53.090 53.050 -0.088 0.000 0.792 170 N CB 2.195 40.646 38.487 -0.059 0.000 1.498 170 N HN 0.093 nan 8.380 nan 0.000 0.474 171 A N 1.863 124.649 122.820 -0.057 0.000 1.972 171 A HA -0.032 4.289 4.320 0.003 0.000 0.219 171 A C 1.052 178.624 177.584 -0.020 0.000 1.169 171 A CA 1.655 53.667 52.037 -0.043 0.000 0.635 171 A CB -0.003 18.977 19.000 -0.033 0.000 0.810 171 A HN 0.610 nan 8.150 nan 0.000 0.446 172 S N -1.345 114.350 115.700 -0.009 0.000 2.960 172 S HA 0.144 4.616 4.470 0.003 0.000 0.256 172 S C 0.275 174.893 174.600 0.030 0.000 1.017 172 S CA 0.157 58.369 58.200 0.021 0.000 1.144 172 S CB 0.294 63.508 63.200 0.023 0.000 1.109 172 S HN 0.732 nan 8.310 nan 0.000 0.638 173 T N -0.189 114.375 114.554 0.017 0.000 2.928 173 T HA 0.617 4.968 4.350 0.003 0.000 0.284 173 T C 1.201 175.931 174.700 0.051 0.000 1.008 173 T CA -0.813 61.304 62.100 0.029 0.000 1.057 173 T CB 0.879 69.758 68.868 0.018 0.000 1.018 173 T HN 0.021 nan 8.240 nan 0.000 0.493 174 L N 0.738 121.996 121.223 0.058 0.000 2.201 174 L HA -0.006 4.335 4.340 0.003 0.000 0.212 174 L C 1.884 178.817 176.870 0.105 0.000 1.105 174 L CA 1.268 56.156 54.840 0.080 0.000 0.775 174 L CB -0.404 41.688 42.059 0.055 0.000 0.913 174 L HN 0.814 nan 8.230 nan 0.000 0.440 175 D N -2.077 118.373 120.400 0.083 0.000 2.395 175 D HA -0.077 4.565 4.640 0.003 0.000 0.226 175 D C 1.641 178.005 176.300 0.107 0.000 1.146 175 D CA 0.288 54.350 54.000 0.104 0.000 0.830 175 D CB 0.079 40.926 40.800 0.077 0.000 0.958 175 D HN 0.011 nan 8.370 nan 0.000 0.501 176 T N -0.239 114.354 114.554 0.064 0.000 2.737 176 T HA -0.146 4.205 4.350 0.003 0.000 0.269 176 T C 0.334 174.954 174.700 -0.133 0.000 1.040 176 T CA 0.711 62.767 62.100 -0.073 0.000 1.142 176 T CB -0.480 68.271 68.868 -0.195 0.000 0.861 176 T HN 0.085 nan 8.240 nan 0.000 0.456 177 F N 2.677 122.687 119.950 0.099 0.000 2.471 177 F HA 0.474 5.003 4.527 0.003 0.000 0.365 177 F C 0.980 176.902 175.800 0.204 0.000 1.095 177 F CA -0.196 57.882 58.000 0.129 0.000 1.174 177 F CB 0.431 39.511 39.000 0.133 0.000 1.105 177 F HN -0.003 nan 8.300 nan 0.000 0.535 178 R N 1.796 122.423 120.500 0.212 0.000 2.739 178 R HA 0.799 5.140 4.340 0.003 0.000 0.271 178 R C -1.399 174.858 176.300 -0.072 0.000 1.010 178 R CA -1.326 54.804 56.100 0.050 0.000 0.897 178 R CB 1.995 32.301 30.300 0.010 0.000 1.236 178 R HN 0.506 nan 8.270 nan 0.000 0.466 179 A N 1.657 124.321 122.820 -0.260 0.000 2.709 179 A HA 0.268 4.589 4.320 0.003 0.000 0.332 179 A C 0.083 177.519 177.584 -0.247 0.000 1.241 179 A CA -0.725 51.188 52.037 -0.206 0.000 0.782 179 A CB 0.112 19.000 19.000 -0.188 0.000 1.109 179 A HN 0.767 nan 8.150 nan 0.000 0.472 180 N N 0.986 119.582 118.700 -0.174 0.000 2.060 180 N HA -0.183 4.558 4.740 0.003 0.000 0.195 180 N C 0.994 176.409 175.510 -0.159 0.000 1.028 180 N CA 1.782 54.743 53.050 -0.149 0.000 0.861 180 N CB 0.234 38.660 38.487 -0.102 0.000 1.029 180 N HN 0.711 nan 8.380 nan 0.000 0.428 181 E N 0.420 120.511 120.200 -0.181 0.000 2.340 181 E HA -0.017 4.335 4.350 0.003 0.000 0.194 181 E C 0.984 177.436 176.600 -0.247 0.000 0.996 181 E CA 0.494 56.782 56.400 -0.187 0.000 0.869 181 E CB 0.162 29.756 29.700 -0.177 0.000 0.835 181 E HN 0.451 nan 8.360 nan 0.000 0.493 182 E N -0.035 119.961 120.200 -0.340 0.000 2.460 182 E HA 0.236 4.587 4.350 0.003 0.000 0.200 182 E C 0.854 177.311 176.600 -0.237 0.000 1.011 182 E CA 0.465 56.614 56.400 -0.420 0.000 0.912 182 E CB 0.628 29.756 29.700 -0.955 0.000 0.953 182 E HN 0.207 nan 8.360 nan 0.000 0.494 183 G N 0.373 109.020 108.800 -0.254 0.000 2.697 183 G HA2 -0.305 3.656 3.960 0.003 0.000 0.240 183 G HA3 -0.305 3.656 3.960 0.003 0.000 0.240 183 G C -0.751 173.992 174.900 -0.262 0.000 1.346 183 G CA -0.383 44.555 45.100 -0.271 0.000 0.887 183 G HN 0.184 nan 8.290 nan 0.000 0.569 184 Y N -0.579 119.760 120.300 0.064 0.000 2.376 184 Y HA 0.545 5.097 4.550 0.003 0.000 0.325 184 Y C 1.828 177.799 175.900 0.118 0.000 1.199 184 Y CA -0.846 57.308 58.100 0.090 0.000 1.206 184 Y CB 1.333 39.834 38.460 0.069 0.000 1.229 184 Y HN 0.394 nan 8.280 nan 0.000 0.480 185 L N 1.504 122.921 121.223 0.322 0.000 2.141 185 L HA 0.049 4.391 4.340 0.003 0.000 0.209 185 L C 1.039 178.109 176.870 0.332 0.000 1.094 185 L CA 1.219 56.236 54.840 0.296 0.000 0.763 185 L CB -0.396 41.839 42.059 0.293 0.000 0.908 185 L HN 0.879 nan 8.230 nan 0.000 0.437 186 G N -1.289 107.659 108.800 0.247 0.000 2.488 186 G HA2 0.478 4.440 3.960 0.003 0.000 0.301 186 G HA3 0.478 4.440 3.960 0.003 0.000 0.301 186 G C -1.713 173.180 174.900 -0.010 0.000 1.339 186 G CA 0.099 45.255 45.100 0.095 0.000 0.803 186 G HN -0.120 nan 8.290 nan 0.000 0.482 187 V N -2.581 117.302 119.914 -0.051 0.000 3.130 187 V HA 0.886 5.007 4.120 0.003 0.000 0.310 187 V C -0.882 175.195 176.094 -0.028 0.000 1.158 187 V CA -1.280 60.974 62.300 -0.077 0.000 1.029 187 V CB 1.906 33.688 31.823 -0.069 0.000 1.057 187 V HN 0.818 nan 8.190 nan 0.000 0.436 188 I N 3.442 123.990 120.570 -0.037 0.000 2.448 188 I HA 0.581 4.753 4.170 0.003 0.000 0.281 188 I C -1.099 175.038 176.117 0.034 0.000 1.027 188 I CA -0.282 61.016 61.300 -0.004 0.000 1.111 188 I CB 1.615 39.580 38.000 -0.058 0.000 1.236 188 I HN 0.392 nan 8.210 nan 0.000 0.452 189 I N 4.538 125.187 120.570 0.132 0.000 2.533 189 I HA 0.392 4.564 4.170 0.003 0.000 0.290 189 I C 0.936 177.130 176.117 0.128 0.000 1.056 189 I CA -0.600 60.759 61.300 0.099 0.000 1.057 189 I CB 1.520 39.550 38.000 0.050 0.000 1.240 189 I HN 0.810 nan 8.210 nan 0.000 0.423 190 G N 6.143 114.979 108.800 0.060 0.000 2.323 190 G HA2 -0.313 3.649 3.960 0.003 0.000 0.292 190 G HA3 -0.313 3.649 3.960 0.003 0.000 0.292 190 G C 0.564 175.482 174.900 0.030 0.000 1.040 190 G CA 0.531 45.660 45.100 0.048 0.000 0.942 190 G HN 0.827 nan 8.290 nan 0.000 0.506 191 N N -1.977 116.729 118.700 0.011 0.000 2.714 191 N HA -0.208 4.534 4.740 0.003 0.000 0.250 191 N C 0.415 175.900 175.510 -0.041 0.000 1.117 191 N CA 2.022 55.063 53.050 -0.015 0.000 0.719 191 N CB -0.585 37.893 38.487 -0.014 0.000 1.081 191 N HN 1.096 nan 8.380 nan 0.000 0.557 192 R N 0.425 120.898 120.500 -0.046 0.000 2.686 192 R HA 0.600 4.942 4.340 0.003 0.000 0.283 192 R C -0.628 175.523 176.300 -0.248 0.000 0.978 192 R CA -0.593 55.403 56.100 -0.173 0.000 0.897 192 R CB 1.217 31.375 30.300 -0.237 0.000 1.192 192 R HN 0.055 nan 8.270 nan 0.000 0.457 193 I N 4.093 124.458 120.570 -0.343 0.000 2.353 193 I HA 0.243 4.415 4.170 0.003 0.000 0.293 193 I C -0.936 174.878 176.117 -0.504 0.000 0.992 193 I CA -0.615 60.471 61.300 -0.356 0.000 1.268 193 I CB 1.079 38.864 38.000 -0.358 0.000 1.387 193 I HN 0.586 nan 8.210 nan 0.000 0.478 194 Y N 5.709 125.871 120.300 -0.229 0.000 2.447 194 Y HA 0.362 4.913 4.550 0.003 0.000 0.325 194 Y C -0.666 175.146 175.900 -0.147 0.000 0.976 194 Y CA -0.673 57.354 58.100 -0.122 0.000 1.280 194 Y CB 0.689 39.110 38.460 -0.064 0.000 1.104 194 Y HN 0.348 nan 8.280 nan 0.000 0.486 195 Y N 2.908 123.284 120.300 0.126 0.000 2.365 195 Y HA 0.142 4.694 4.550 0.003 0.000 0.340 195 Y C 1.125 177.092 175.900 0.112 0.000 1.016 195 Y CA -0.193 57.968 58.100 0.102 0.000 1.196 195 Y CB 1.135 39.633 38.460 0.063 0.000 1.167 195 Y HN 0.662 nan 8.280 nan 0.000 0.509 196 Q N 1.578 121.552 119.800 0.291 0.000 2.387 196 Q HA 0.164 4.506 4.340 0.003 0.000 0.212 196 Q C -0.145 175.957 176.000 0.170 0.000 0.925 196 Q CA 0.488 56.410 55.803 0.198 0.000 0.901 196 Q CB 0.592 29.430 28.738 0.167 0.000 1.020 196 Q HN 0.571 nan 8.270 nan 0.000 0.545 197 N N 0.195 119.009 118.700 0.190 0.000 2.509 197 N HA 0.430 5.172 4.740 0.003 0.000 0.280 197 N C -1.196 174.394 175.510 0.132 0.000 1.306 197 N CA -0.522 52.616 53.050 0.146 0.000 0.782 197 N CB 1.909 40.483 38.487 0.145 0.000 1.493 197 N HN -0.072 nan 8.380 nan 0.000 0.498 198 R N 0.684 121.248 120.500 0.106 0.000 2.513 198 R HA 0.428 4.770 4.340 0.003 0.000 0.301 198 R C -0.280 176.097 176.300 0.128 0.000 0.968 198 R CA -0.716 55.436 56.100 0.088 0.000 0.872 198 R CB 2.232 32.566 30.300 0.056 0.000 1.177 198 R HN 0.568 nan 8.270 nan 0.000 0.444 199 I N 2.213 122.871 120.570 0.145 0.000 2.710 199 I HA -0.094 4.078 4.170 0.003 0.000 0.286 199 I C 0.164 176.381 176.117 0.168 0.000 1.181 199 I CA 0.588 61.994 61.300 0.178 0.000 1.430 199 I CB 0.517 38.562 38.000 0.074 0.000 1.367 199 I HN 0.576 nan 8.210 nan 0.000 0.577 200 D N 8.062 128.565 120.400 0.171 0.000 3.110 200 D HA 0.220 4.861 4.640 0.003 0.000 0.254 200 D C -0.781 175.578 176.300 0.097 0.000 1.283 200 D CA 0.070 54.138 54.000 0.114 0.000 0.944 200 D CB 0.040 40.900 40.800 0.100 0.000 1.066 200 D HN 0.314 nan 8.370 nan 0.000 0.496 201 K N 0.035 120.491 120.400 0.092 0.000 2.495 201 K HA 0.414 4.735 4.320 0.003 0.000 0.268 201 K C -0.275 176.295 176.600 -0.050 0.000 1.008 201 K CA -0.846 55.465 56.287 0.041 0.000 0.882 201 K CB 1.598 34.160 32.500 0.103 0.000 1.443 201 K HN 0.050 nan 8.250 nan 0.000 0.447 202 L N 2.065 123.138 121.223 -0.249 0.000 2.395 202 L HA 0.350 4.692 4.340 0.003 0.000 0.269 202 L C 0.077 176.820 176.870 -0.213 0.000 1.133 202 L CA -0.061 54.514 54.840 -0.441 0.000 0.812 202 L CB 0.218 41.761 42.059 -0.860 0.000 1.125 202 L HN 0.781 nan 8.230 nan 0.000 0.452 203 H N -1.255 117.724 119.070 -0.151 0.000 2.917 203 H HA 0.336 4.894 4.556 0.003 0.000 0.299 203 H C 0.263 175.486 175.328 -0.176 0.000 1.418 203 H CA -0.502 55.398 56.048 -0.246 0.000 1.138 203 H CB 0.287 29.632 29.762 -0.695 0.000 1.830 203 H HN 0.664 nan 8.280 nan 0.000 0.514 204 T N -2.049 112.519 114.554 0.023 0.000 12.544 204 T HA -0.416 3.935 4.350 0.003 0.000 0.384 204 T C 1.848 176.546 174.700 -0.003 0.000 1.479 204 T CA 4.124 66.247 62.100 0.039 0.000 2.168 204 T CB -2.502 66.442 68.868 0.126 0.000 2.571 204 T HN 1.584 nan 8.240 nan 0.000 0.480 205 T N 0.032 114.581 114.554 -0.010 0.000 2.977 205 T HA -0.005 4.346 4.350 0.003 0.000 0.271 205 T C 1.755 176.413 174.700 -0.070 0.000 1.105 205 T CA 1.476 63.554 62.100 -0.037 0.000 1.116 205 T CB -0.430 68.421 68.868 -0.030 0.000 0.878 205 T HN 0.785 nan 8.240 nan 0.000 0.509 206 R N 0.743 121.171 120.500 -0.120 0.000 2.468 206 R HA 0.362 4.703 4.340 0.003 0.000 0.280 206 R C 0.480 176.733 176.300 -0.077 0.000 0.963 206 R CA -0.168 55.854 56.100 -0.129 0.000 1.083 206 R CB 0.512 30.686 30.300 -0.210 0.000 1.200 206 R HN 0.287 nan 8.270 nan 0.000 0.541 207 S N 0.389 116.079 115.700 -0.015 0.000 2.585 207 S HA 0.157 4.629 4.470 0.003 0.000 0.277 207 S C 1.233 175.770 174.600 -0.105 0.000 1.241 207 S CA -0.781 57.471 58.200 0.087 0.000 1.041 207 S CB 1.591 64.880 63.200 0.149 0.000 0.987 207 S HN 0.128 nan 8.310 nan 0.000 0.512 208 V N 2.367 122.079 119.914 -0.335 0.000 3.649 208 V HA 0.423 4.544 4.120 0.003 0.000 0.275 208 V C 0.218 175.962 176.094 -0.583 0.000 1.281 208 V CA 0.293 62.321 62.300 -0.453 0.000 1.143 208 V CB -1.197 30.324 31.823 -0.504 0.000 0.892 208 V HN 0.735 nan 8.190 nan 0.000 0.441 209 F N 2.368 122.143 119.950 -0.291 0.000 2.661 209 F HA 0.431 4.960 4.527 0.003 0.000 0.356 209 F C 0.593 176.261 175.800 -0.220 0.000 1.244 209 F CA -0.452 57.352 58.000 -0.327 0.000 1.290 209 F CB -0.283 38.415 39.000 -0.505 0.000 1.677 209 F HN 0.087 nan 8.300 nan 0.000 0.649 210 D N 1.728 122.107 120.400 -0.034 0.000 2.280 210 D HA 0.210 4.851 4.640 0.003 0.000 0.243 210 D C 0.539 176.846 176.300 0.011 0.000 1.129 210 D CA -0.140 53.853 54.000 -0.013 0.000 0.848 210 D CB 1.516 42.303 40.800 -0.022 0.000 1.107 210 D HN 0.245 nan 8.370 nan 0.000 0.471 211 V N 1.714 121.646 119.914 0.029 0.000 3.253 211 V HA 0.296 4.417 4.120 0.003 0.000 0.320 211 V C 1.689 177.827 176.094 0.074 0.000 1.442 211 V CA -0.298 62.037 62.300 0.058 0.000 1.097 211 V CB -0.195 31.681 31.823 0.089 0.000 1.008 211 V HN 0.363 nan 8.190 nan 0.000 0.463 212 R N 1.801 122.335 120.500 0.057 0.000 2.211 212 R HA -0.022 4.319 4.340 0.003 0.000 0.240 212 R C 1.848 178.178 176.300 0.050 0.000 1.144 212 R CA 1.561 57.694 56.100 0.056 0.000 0.992 212 R CB -0.222 30.102 30.300 0.040 0.000 0.869 212 R HN 0.654 nan 8.270 nan 0.000 0.462 213 G N -0.030 108.797 108.800 0.044 0.000 3.523 213 G HA2 0.257 4.219 3.960 0.003 0.000 0.270 213 G HA3 0.257 4.219 3.960 0.003 0.000 0.270 213 G C -0.006 174.922 174.900 0.045 0.000 1.134 213 G CA -0.328 44.796 45.100 0.039 0.000 0.825 213 G HN -0.019 nan 8.290 nan 0.000 0.534 214 L N -0.174 121.084 121.223 0.058 0.000 2.333 214 L HA 0.514 4.856 4.340 0.003 0.000 0.269 214 L C 1.280 178.189 176.870 0.064 0.000 1.010 214 L CA -0.677 54.202 54.840 0.063 0.000 0.818 214 L CB 2.392 44.498 42.059 0.080 0.000 1.306 214 L HN 0.145 nan 8.230 nan 0.000 0.430 215 T N -4.180 110.407 114.554 0.056 0.000 2.958 215 T HA 0.194 4.546 4.350 0.003 0.000 0.256 215 T C 0.370 175.099 174.700 0.048 0.000 0.983 215 T CA 0.182 62.311 62.100 0.049 0.000 0.924 215 T CB 0.352 69.243 68.868 0.037 0.000 1.136 215 T HN 0.577 nan 8.240 nan 0.000 0.506 216 S N 0.380 116.113 115.700 0.055 0.000 2.618 216 S HA 0.828 5.300 4.470 0.003 0.000 0.277 216 S C -1.426 173.217 174.600 0.071 0.000 1.138 216 S CA -1.009 57.224 58.200 0.055 0.000 0.844 216 S CB 1.773 65.000 63.200 0.045 0.000 1.127 216 S HN 0.280 nan 8.310 nan 0.000 0.474 217 L N 0.498 121.765 121.223 0.074 0.000 2.333 217 L HA 0.643 4.985 4.340 0.003 0.000 0.263 217 L C -2.605 174.308 176.870 0.071 0.000 1.014 217 L CA -2.429 52.463 54.840 0.087 0.000 0.820 217 L CB 1.773 43.906 42.059 0.124 0.000 1.352 217 L HN 0.491 nan 8.230 nan 0.000 0.421 218 P HA 0.050 nan 4.420 nan 0.000 0.268 218 P C -1.040 176.299 177.300 0.065 0.000 1.205 218 P CA -0.283 62.855 63.100 0.063 0.000 0.771 218 P CB 0.448 32.186 31.700 0.064 0.000 0.858 219 K N 2.383 122.819 120.400 0.061 0.000 2.339 219 K HA 0.320 4.642 4.320 0.003 0.000 0.286 219 K C -1.176 175.461 176.600 0.062 0.000 1.050 219 K CA -0.269 56.055 56.287 0.060 0.000 0.956 219 K CB 0.212 32.748 32.500 0.061 0.000 0.990 219 K HN 0.167 nan 8.250 nan 0.000 0.475 220 V N 4.665 124.616 119.914 0.062 0.000 2.569 220 V HA 0.227 4.349 4.120 0.003 0.000 0.301 220 V C -0.877 175.249 176.094 0.054 0.000 1.044 220 V CA -0.995 61.343 62.300 0.064 0.000 0.874 220 V CB 1.837 33.707 31.823 0.078 0.000 1.002 220 V HN 0.846 nan 8.190 nan 0.000 0.424 221 D N 3.450 123.876 120.400 0.043 0.000 2.299 221 D HA 0.653 5.295 4.640 0.003 0.000 0.243 221 D C -0.526 175.791 176.300 0.029 0.000 0.982 221 D CA -0.260 53.755 54.000 0.026 0.000 0.924 221 D CB 2.663 43.464 40.800 0.003 0.000 1.238 221 D HN 0.341 nan 8.370 nan 0.000 0.484 222 I N 1.451 122.038 120.570 0.028 0.000 2.406 222 I HA 0.314 4.486 4.170 0.003 0.000 0.290 222 I C -0.491 175.647 176.117 0.036 0.000 0.999 222 I CA -0.623 60.705 61.300 0.047 0.000 1.124 222 I CB 1.382 39.421 38.000 0.066 0.000 1.289 222 I HN 0.011 nan 8.210 nan 0.000 0.441 223 L N 6.030 127.277 121.223 0.040 0.000 2.346 223 L HA 0.453 4.794 4.340 0.003 0.000 0.276 223 L C -0.763 176.220 176.870 0.188 0.000 1.006 223 L CA -0.849 54.013 54.840 0.035 0.000 0.817 223 L CB 1.777 43.702 42.059 -0.223 0.000 1.272 223 L HN 0.431 nan 8.230 nan 0.000 0.421 224 Y N 1.025 121.383 120.300 0.098 0.000 2.301 224 Y HA 0.514 5.066 4.550 0.002 0.000 0.328 224 Y C 0.671 176.750 175.900 0.299 0.000 1.242 224 Y CA -0.085 58.100 58.100 0.142 0.000 1.323 224 Y CB 1.699 40.241 38.460 0.137 0.000 1.266 224 Y HN 0.527 nan 8.280 nan 0.000 0.527 225 G N 3.953 112.689 108.800 -0.106 0.000 2.416 225 G HA2 0.539 4.501 3.960 0.003 0.000 0.324 225 G HA3 0.539 4.501 3.960 0.003 0.000 0.324 225 G C -2.127 172.888 174.900 0.191 0.000 1.194 225 G CA -0.420 44.715 45.100 0.058 0.000 0.922 225 G HN 0.694 nan 8.290 nan 0.000 0.467 226 Y N -1.600 118.756 120.300 0.094 0.000 2.741 226 Y HA 0.488 5.039 4.550 0.002 0.000 0.339 226 Y C -0.351 175.604 175.900 0.092 0.000 1.226 226 Y CA -1.618 56.544 58.100 0.102 0.000 1.072 226 Y CB 0.509 39.085 38.460 0.194 0.000 1.331 226 Y HN 0.503 nan 8.280 nan 0.000 0.453 227 Q N 1.863 121.781 119.800 0.197 0.000 2.286 227 Q HA 0.114 4.455 4.340 0.003 0.000 0.290 227 Q C -0.629 175.402 176.000 0.051 0.000 1.049 227 Q CA 1.386 57.243 55.803 0.090 0.000 0.923 227 Q CB 0.066 28.873 28.738 0.115 0.000 1.183 227 Q HN 0.757 nan 8.270 nan 0.000 0.383 228 D N 0.915 121.293 120.400 -0.036 0.000 3.041 228 D HA -0.133 4.508 4.640 0.003 0.000 0.220 228 D C -0.744 175.446 176.300 -0.184 0.000 1.157 228 D CA 1.161 55.137 54.000 -0.039 0.000 0.876 228 D CB -0.913 39.928 40.800 0.068 0.000 1.107 228 D HN 0.742 nan 8.370 nan 0.000 0.422 229 D N 0.686 120.797 120.400 -0.482 0.000 2.493 229 D HA 0.175 4.817 4.640 0.003 0.000 0.240 229 D C -2.169 173.982 176.300 -0.248 0.000 1.142 229 D CA -0.858 52.715 54.000 -0.711 0.000 0.872 229 D CB 0.424 40.771 40.800 -0.755 0.000 1.173 229 D HN 0.114 nan 8.370 nan 0.000 0.467 230 P HA 0.158 nan 4.420 nan 0.000 0.282 230 P C 0.017 177.267 177.300 -0.084 0.000 1.249 230 P CA -0.425 62.605 63.100 -0.116 0.000 0.806 230 P CB 1.435 33.019 31.700 -0.193 0.000 0.984 231 E N 1.520 121.724 120.200 0.008 0.000 2.150 231 E HA -0.182 4.170 4.350 0.003 0.000 0.193 231 E C 1.732 178.418 176.600 0.144 0.000 0.985 231 E CA 1.186 57.621 56.400 0.060 0.000 0.814 231 E CB -0.591 29.121 29.700 0.019 0.000 0.752 231 E HN 0.641 nan 8.360 nan 0.000 0.466 232 Y N 0.238 120.615 120.300 0.128 0.000 2.315 232 Y HA -0.159 4.392 4.550 0.002 0.000 0.288 232 Y C 1.813 177.786 175.900 0.121 0.000 1.154 232 Y CA 0.741 58.908 58.100 0.112 0.000 1.229 232 Y CB -0.466 38.041 38.460 0.078 0.000 0.980 232 Y HN -0.068 nan 8.280 nan 0.000 0.540 233 L N -0.879 120.133 121.223 -0.353 0.000 2.141 233 L HA -0.168 4.173 4.340 0.003 0.000 0.209 233 L C 2.008 178.819 176.870 -0.098 0.000 1.094 233 L CA 1.216 55.915 54.840 -0.236 0.000 0.763 233 L CB -0.577 41.256 42.059 -0.376 0.000 0.908 233 L HN 0.262 nan 8.230 nan 0.000 0.437 234 Y N -0.047 120.225 120.300 -0.046 0.000 2.220 234 Y HA -0.201 4.350 4.550 0.003 0.000 0.291 234 Y C 2.489 178.412 175.900 0.039 0.000 1.129 234 Y CA 0.972 59.068 58.100 -0.006 0.000 1.161 234 Y CB -0.403 38.036 38.460 -0.035 0.000 0.997 234 Y HN 0.179 nan 8.280 nan 0.000 0.522 235 D N -0.041 120.493 120.400 0.223 0.000 2.123 235 D HA -0.204 4.437 4.640 0.003 0.000 0.196 235 D C 2.260 178.664 176.300 0.173 0.000 0.992 235 D CA 1.517 55.621 54.000 0.174 0.000 0.833 235 D CB -0.490 40.413 40.800 0.172 0.000 0.954 235 D HN 0.356 nan 8.370 nan 0.000 0.455 236 A N 1.247 124.184 122.820 0.195 0.000 1.877 236 A HA -0.051 4.271 4.320 0.003 0.000 0.216 236 A C 2.369 180.090 177.584 0.227 0.000 1.186 236 A CA 2.326 54.498 52.037 0.225 0.000 0.620 236 A CB -0.757 18.358 19.000 0.190 0.000 0.822 236 A HN 0.244 nan 8.150 nan 0.000 0.443 237 A N 0.063 122.953 122.820 0.116 0.000 1.883 237 A HA -0.120 4.202 4.320 0.003 0.000 0.217 237 A C 2.137 179.801 177.584 0.133 0.000 1.186 237 A CA 1.617 53.708 52.037 0.090 0.000 0.624 237 A CB -0.690 18.316 19.000 0.011 0.000 0.822 237 A HN 0.509 nan 8.150 nan 0.000 0.444 238 I N -0.850 119.793 120.570 0.122 0.000 2.127 238 I HA -0.345 3.826 4.170 0.003 0.000 0.241 238 I C 2.774 178.946 176.117 0.092 0.000 1.075 238 I CA 1.875 63.236 61.300 0.101 0.000 1.334 238 I CB -0.532 37.524 38.000 0.095 0.000 1.040 238 I HN 0.393 nan 8.210 nan 0.000 0.405 239 Q N -0.300 119.562 119.800 0.105 0.000 2.234 239 Q HA -0.224 4.118 4.340 0.003 0.000 0.206 239 Q C 1.200 177.157 176.000 -0.071 0.000 0.980 239 Q CA 1.342 57.163 55.803 0.029 0.000 0.869 239 Q CB -0.093 28.670 28.738 0.042 0.000 0.912 239 Q HN 0.580 nan 8.270 nan 0.000 0.436 240 H N -1.576 117.517 119.070 0.038 0.000 2.537 240 H HA 0.262 4.819 4.556 0.003 0.000 0.295 240 H C 0.650 175.997 175.328 0.031 0.000 1.054 240 H CA 0.457 56.525 56.048 0.033 0.000 1.156 240 H CB 0.378 30.160 29.762 0.033 0.000 1.468 240 H HN 0.327 nan 8.280 nan 0.000 0.551 241 G N 0.976 109.826 108.800 0.083 0.000 2.221 241 G HA2 -0.299 3.662 3.960 0.003 0.000 0.265 241 G HA3 -0.299 3.662 3.960 0.003 0.000 0.265 241 G C 0.433 175.377 174.900 0.073 0.000 1.041 241 G CA 0.320 45.459 45.100 0.064 0.000 0.807 241 G HN 0.492 nan 8.290 nan 0.000 0.502 242 V N -2.838 117.125 119.914 0.083 0.000 2.740 242 V HA 0.565 4.686 4.120 0.003 0.000 0.303 242 V C 1.313 177.444 176.094 0.062 0.000 1.054 242 V CA 0.133 62.475 62.300 0.071 0.000 1.106 242 V CB 1.282 33.144 31.823 0.065 0.000 0.957 242 V HN 0.092 nan 8.190 nan 0.000 0.486 243 K N 2.962 123.398 120.400 0.060 0.000 2.323 243 K HA 0.344 4.666 4.320 0.003 0.000 0.197 243 K C 0.665 177.300 176.600 0.059 0.000 1.043 243 K CA 1.027 57.349 56.287 0.057 0.000 0.997 243 K CB 0.633 33.167 32.500 0.058 0.000 0.807 243 K HN 1.012 nan 8.250 nan 0.000 0.497 244 G N 0.461 109.298 108.800 0.062 0.000 2.696 244 G HA2 0.652 4.613 3.960 0.003 0.000 0.295 244 G HA3 0.652 4.613 3.960 0.003 0.000 0.295 244 G C -1.390 173.547 174.900 0.061 0.000 1.398 244 G CA -0.602 44.536 45.100 0.062 0.000 0.920 244 G HN -0.015 nan 8.290 nan 0.000 0.492 245 I N 1.050 121.656 120.570 0.061 0.000 2.466 245 I HA 0.346 4.518 4.170 0.003 0.000 0.289 245 I C -0.529 175.635 176.117 0.078 0.000 1.026 245 I CA -1.030 60.306 61.300 0.060 0.000 1.078 245 I CB 2.403 40.441 38.000 0.063 0.000 1.249 245 I HN 0.121 nan 8.210 nan 0.000 0.429 246 V N 6.564 126.529 119.914 0.085 0.000 2.394 246 V HA 0.209 4.330 4.120 0.003 0.000 0.282 246 V C -0.847 175.335 176.094 0.147 0.000 1.031 246 V CA -0.584 61.779 62.300 0.105 0.000 0.881 246 V CB 1.425 33.312 31.823 0.106 0.000 0.982 246 V HN 0.465 nan 8.190 nan 0.000 0.451 247 Y N 4.868 125.177 120.300 0.015 0.000 2.385 247 Y HA 0.628 5.179 4.550 0.002 0.000 0.341 247 Y C 0.442 176.336 175.900 -0.010 0.000 0.965 247 Y CA -1.368 56.741 58.100 0.015 0.000 1.180 247 Y CB 1.113 39.600 38.460 0.046 0.000 1.139 247 Y HN 0.656 nan 8.280 nan 0.000 0.502 248 A N 6.037 128.645 122.820 -0.353 0.000 3.004 248 A HA 0.505 4.826 4.320 0.003 0.000 0.286 248 A C 0.792 177.832 177.584 -0.907 0.000 1.632 248 A CA 0.182 51.953 52.037 -0.443 0.000 1.339 248 A CB -1.203 17.658 19.000 -0.233 0.000 1.136 248 A HN 0.977 nan 8.150 nan 0.000 0.577 249 G N 0.856 108.968 108.800 -1.148 0.000 2.599 249 G HA2 0.463 4.424 3.960 0.003 0.000 0.264 249 G HA3 0.463 4.424 3.960 0.003 0.000 0.264 249 G C 0.242 174.831 174.900 -0.518 0.000 1.200 249 G CA -0.807 43.538 45.100 -1.258 0.000 0.896 249 G HN 0.606 nan 8.290 nan 0.000 0.536 250 M N 1.238 120.677 119.600 -0.269 0.000 2.228 250 M HA 0.319 4.800 4.480 0.003 0.000 0.351 250 M C 1.424 177.678 176.300 -0.076 0.000 1.233 250 M CA 1.057 56.284 55.300 -0.122 0.000 1.129 250 M CB 0.460 33.050 32.600 -0.016 0.000 1.604 250 M HN 1.046 nan 8.290 nan 0.000 0.457 251 G N 2.384 111.143 108.800 -0.068 0.000 2.627 251 G HA2 -0.300 3.661 3.960 0.003 0.000 0.312 251 G HA3 -0.300 3.661 3.960 0.003 0.000 0.312 251 G C 0.169 175.044 174.900 -0.041 0.000 1.299 251 G CA 0.128 45.203 45.100 -0.041 0.000 0.989 251 G HN 1.103 nan 8.290 nan 0.000 0.547 252 A N 0.736 123.548 122.820 -0.013 0.000 3.077 252 A HA 0.630 4.951 4.320 0.003 0.000 0.255 252 A C 1.925 179.523 177.584 0.023 0.000 1.728 252 A CA 1.326 53.363 52.037 -0.000 0.000 1.383 252 A CB -1.294 17.711 19.000 0.009 0.000 1.097 252 A HN 2.805 nan 8.150 nan 0.000 0.634 253 G N 0.936 109.744 108.800 0.014 0.000 2.225 253 G HA2 -0.253 3.708 3.960 0.003 0.000 0.267 253 G HA3 -0.253 3.708 3.960 0.003 0.000 0.267 253 G C 0.501 175.529 174.900 0.213 0.000 1.024 253 G CA 0.637 45.805 45.100 0.113 0.000 0.784 253 G HN 1.826 nan 8.290 nan 0.000 0.507 254 S N -1.539 114.242 115.700 0.135 0.000 2.572 254 S HA 0.604 5.075 4.470 0.003 0.000 0.279 254 S C 0.180 174.891 174.600 0.184 0.000 1.341 254 S CA 0.026 58.292 58.200 0.111 0.000 1.043 254 S CB 2.405 65.639 63.200 0.056 0.000 0.887 254 S HN 1.229 nan 8.310 nan 0.000 0.516 255 V N 2.267 122.217 119.914 0.060 0.000 2.656 255 V HA 0.591 4.712 4.120 0.003 0.000 0.307 255 V C 0.523 176.584 176.094 -0.055 0.000 1.051 255 V CA -0.753 61.529 62.300 -0.030 0.000 0.893 255 V CB 1.426 33.129 31.823 -0.201 0.000 0.999 255 V HN 1.161 nan 8.190 nan 0.000 0.426 256 S N 2.786 118.449 115.700 -0.062 0.000 2.634 256 S HA 0.274 4.745 4.470 0.003 0.000 0.261 256 S C 1.434 175.971 174.600 -0.105 0.000 1.271 256 S CA 0.056 58.216 58.200 -0.068 0.000 0.985 256 S CB 1.427 64.587 63.200 -0.067 0.000 0.968 256 S HN 1.414 nan 8.310 nan 0.000 0.568 257 V N -0.488 119.375 119.914 -0.085 0.000 2.490 257 V HA -0.125 3.997 4.120 0.003 0.000 0.250 257 V C 2.396 178.415 176.094 -0.125 0.000 1.061 257 V CA 1.600 63.844 62.300 -0.093 0.000 1.064 257 V CB -1.252 30.532 31.823 -0.064 0.000 0.670 257 V HN 0.841 nan 8.190 nan 0.000 0.461 258 R N 1.132 121.556 120.500 -0.126 0.000 2.093 258 R HA 0.119 4.461 4.340 0.003 0.000 0.224 258 R C 2.590 178.728 176.300 -0.269 0.000 1.101 258 R CA 1.266 57.277 56.100 -0.149 0.000 0.979 258 R CB -0.841 29.398 30.300 -0.102 0.000 0.877 258 R HN 0.602 nan 8.270 nan 0.000 0.441 259 G N 1.215 109.841 108.800 -0.289 0.000 2.408 259 G HA2 -0.201 3.760 3.960 0.003 0.000 0.217 259 G HA3 -0.201 3.760 3.960 0.003 0.000 0.217 259 G C 1.451 175.988 174.900 -0.605 0.000 1.150 259 G CA 0.445 45.245 45.100 -0.500 0.000 0.776 259 G HN 0.128 nan 8.290 nan 0.000 0.542 260 I N 1.317 121.665 120.570 -0.371 0.000 2.226 260 I HA -0.186 3.985 4.170 0.003 0.000 0.245 260 I C 3.284 179.223 176.117 -0.298 0.000 1.100 260 I CA 0.953 62.073 61.300 -0.299 0.000 1.374 260 I CB -0.193 37.695 38.000 -0.188 0.000 1.057 260 I HN 0.253 nan 8.210 nan 0.000 0.413 261 A N 0.907 123.563 122.820 -0.274 0.000 1.902 261 A HA -0.131 4.191 4.320 0.003 0.000 0.217 261 A C 2.435 179.847 177.584 -0.286 0.000 1.181 261 A CA 1.918 53.824 52.037 -0.218 0.000 0.623 261 A CB -1.401 17.505 19.000 -0.157 0.000 0.818 261 A HN 0.460 nan 8.150 nan 0.000 0.443 262 G N -0.675 107.815 108.800 -0.517 0.000 2.418 262 G HA2 -0.219 3.743 3.960 0.003 0.000 0.217 262 G HA3 -0.219 3.743 3.960 0.003 0.000 0.217 262 G C 1.655 176.243 174.900 -0.519 0.000 1.158 262 G CA 1.190 45.880 45.100 -0.683 0.000 0.771 262 G HN 0.466 nan 8.290 nan 0.000 0.545 263 M N -0.257 118.981 119.600 -0.603 0.000 2.175 263 M HA 0.012 4.493 4.480 0.003 0.000 0.264 263 M C 2.759 178.976 176.300 -0.139 0.000 1.063 263 M CA 1.101 56.249 55.300 -0.254 0.000 1.119 263 M CB -0.201 32.242 32.600 -0.262 0.000 1.377 263 M HN 0.117 nan 8.290 nan 0.000 0.415 264 R N 0.094 120.498 120.500 -0.160 0.000 2.092 264 R HA -0.116 4.225 4.340 0.003 0.000 0.231 264 R C 2.145 178.408 176.300 -0.062 0.000 1.119 264 R CA 1.190 57.232 56.100 -0.097 0.000 0.970 264 R CB -0.132 30.108 30.300 -0.099 0.000 0.864 264 R HN 0.135 nan 8.270 nan 0.000 0.440 265 K N 0.394 120.755 120.400 -0.065 0.000 2.057 265 K HA -0.054 4.268 4.320 0.003 0.000 0.206 265 K C 1.929 178.533 176.600 0.006 0.000 1.050 265 K CA 1.463 57.737 56.287 -0.022 0.000 0.935 265 K CB -0.252 32.242 32.500 -0.010 0.000 0.715 265 K HN 0.157 nan 8.250 nan 0.000 0.439 266 A N 0.637 123.469 122.820 0.020 0.000 1.877 266 A HA -0.150 4.172 4.320 0.003 0.000 0.216 266 A C 2.128 179.728 177.584 0.027 0.000 1.186 266 A CA 1.431 53.499 52.037 0.051 0.000 0.620 266 A CB -0.740 18.319 19.000 0.098 0.000 0.822 266 A HN 0.211 nan 8.150 nan 0.000 0.443 267 L N -0.889 120.337 121.223 0.005 0.000 2.083 267 L HA -0.195 4.147 4.340 0.003 0.000 0.209 267 L C 2.662 179.532 176.870 0.000 0.000 1.083 267 L CA 1.733 56.572 54.840 -0.001 0.000 0.752 267 L CB -0.483 41.565 42.059 -0.017 0.000 0.899 267 L HN 0.579 nan 8.230 nan 0.000 0.433 268 E N 0.380 120.577 120.200 -0.004 0.000 2.153 268 E HA -0.203 4.149 4.350 0.003 0.000 0.194 268 E C 1.327 177.931 176.600 0.007 0.000 0.988 268 E CA 0.905 57.304 56.400 -0.002 0.000 0.811 268 E CB 0.285 29.981 29.700 -0.006 0.000 0.746 268 E HN 0.237 nan 8.360 nan 0.000 0.466 269 K N -0.566 119.843 120.400 0.014 0.000 2.476 269 K HA 0.076 4.397 4.320 0.003 0.000 0.196 269 K C 0.840 177.454 176.600 0.023 0.000 1.025 269 K CA 0.687 56.987 56.287 0.020 0.000 1.138 269 K CB 0.718 33.235 32.500 0.029 0.000 0.860 269 K HN 0.320 nan 8.250 nan 0.000 0.515 270 G N 0.826 109.638 108.800 0.020 0.000 2.159 270 G HA2 -0.246 3.715 3.960 0.003 0.000 0.256 270 G HA3 -0.246 3.715 3.960 0.003 0.000 0.256 270 G C 0.218 175.135 174.900 0.029 0.000 0.977 270 G CA 0.205 45.319 45.100 0.022 0.000 0.652 270 G HN 0.146 nan 8.290 nan 0.000 0.531 271 V N 0.605 120.538 119.914 0.033 0.000 2.686 271 V HA 0.534 4.656 4.120 0.003 0.000 0.295 271 V C 1.015 177.129 176.094 0.034 0.000 1.057 271 V CA -0.696 61.628 62.300 0.041 0.000 1.012 271 V CB 1.882 33.737 31.823 0.053 0.000 1.006 271 V HN 0.196 nan 8.190 nan 0.000 0.477 272 V N 5.017 124.953 119.914 0.036 0.000 2.432 272 V HA 0.280 4.402 4.120 0.003 0.000 0.275 272 V C 0.036 176.142 176.094 0.021 0.000 1.043 272 V CA -0.287 62.028 62.300 0.024 0.000 0.925 272 V CB 1.580 33.422 31.823 0.031 0.000 0.985 272 V HN 0.615 nan 8.190 nan 0.000 0.466 273 V N 6.708 126.624 119.914 0.004 0.000 2.394 273 V HA 0.496 4.618 4.120 0.003 0.000 0.282 273 V C -0.036 176.036 176.094 -0.035 0.000 1.031 273 V CA -0.494 61.811 62.300 0.008 0.000 0.881 273 V CB 1.498 33.326 31.823 0.008 0.000 0.982 273 V HN 0.863 nan 8.190 nan 0.000 0.451 274 M N 6.370 125.952 119.600 -0.030 0.000 2.134 274 M HA 0.509 4.991 4.480 0.003 0.000 0.310 274 M C -0.557 175.744 176.300 0.001 0.000 0.966 274 M CA -0.361 54.871 55.300 -0.113 0.000 0.922 274 M CB 1.281 33.749 32.600 -0.219 0.000 1.537 274 M HN 0.509 nan 8.290 nan 0.000 0.424 275 R N 2.985 123.492 120.500 0.011 0.000 2.202 275 R HA 0.515 4.857 4.340 0.003 0.000 0.334 275 R C -0.261 176.076 176.300 0.063 0.000 1.036 275 R CA -0.308 55.877 56.100 0.141 0.000 0.878 275 R CB 1.140 31.535 30.300 0.159 0.000 1.067 275 R HN 0.848 nan 8.270 nan 0.000 0.457 276 S N 1.196 116.922 115.700 0.043 0.000 2.694 276 S HA 0.505 4.976 4.470 0.003 0.000 0.286 276 S C -0.455 174.085 174.600 -0.100 0.000 1.080 276 S CA -0.422 57.773 58.200 -0.007 0.000 0.953 276 S CB 1.834 65.045 63.200 0.019 0.000 1.313 276 S HN 0.506 nan 8.310 nan 0.000 0.555 277 T N -0.397 114.088 114.554 -0.115 0.000 2.916 277 T HA 0.444 4.796 4.350 0.003 0.000 0.305 277 T C 0.416 175.003 174.700 -0.189 0.000 1.119 277 T CA -0.642 61.354 62.100 -0.175 0.000 1.008 277 T CB 1.283 70.093 68.868 -0.098 0.000 1.129 277 T HN 0.701 nan 8.240 nan 0.000 0.480 278 R N 1.412 121.748 120.500 -0.272 0.000 2.276 278 R HA 0.091 4.432 4.340 0.003 0.000 0.196 278 R C 1.686 177.925 176.300 -0.101 0.000 0.961 278 R CA 1.219 57.169 56.100 -0.249 0.000 1.024 278 R CB -0.795 29.177 30.300 -0.547 0.000 0.940 278 R HN 0.675 nan 8.270 nan 0.000 0.480 279 T N -2.603 111.895 114.554 -0.093 0.000 2.720 279 T HA 0.023 4.375 4.350 0.003 0.000 0.268 279 T C 1.743 176.424 174.700 -0.032 0.000 1.037 279 T CA 1.523 63.593 62.100 -0.051 0.000 1.144 279 T CB -0.237 68.602 68.868 -0.049 0.000 0.864 279 T HN 0.518 nan 8.240 nan 0.000 0.444 280 G N 1.033 109.812 108.800 -0.035 0.000 2.316 280 G HA2 -0.118 3.843 3.960 0.003 0.000 0.203 280 G HA3 -0.118 3.843 3.960 0.003 0.000 0.203 280 G C -0.048 174.827 174.900 -0.041 0.000 0.999 280 G CA -0.029 45.054 45.100 -0.028 0.000 0.649 280 G HN 0.738 nan 8.290 nan 0.000 0.489 281 N N -0.157 118.515 118.700 -0.046 0.000 2.825 281 N HA 0.568 5.309 4.740 0.003 0.000 0.253 281 N C 0.166 175.646 175.510 -0.049 0.000 1.426 281 N CA 0.441 53.457 53.050 -0.057 0.000 0.851 281 N CB 1.914 40.362 38.487 -0.065 0.000 1.470 281 N HN 1.545 nan 8.380 nan 0.000 0.517 282 G N 0.114 108.881 108.800 -0.055 0.000 2.685 282 G HA2 -0.130 3.831 3.960 0.003 0.000 0.387 282 G HA3 -0.130 3.831 3.960 0.003 0.000 0.387 282 G C -1.236 173.656 174.900 -0.013 0.000 1.324 282 G CA -0.854 44.223 45.100 -0.038 0.000 0.878 282 G HN 0.408 nan 8.290 nan 0.000 0.527 283 I N 0.317 120.888 120.570 0.001 0.000 2.353 283 I HA 0.423 4.595 4.170 0.003 0.000 0.293 283 I C 0.691 176.828 176.117 0.034 0.000 0.992 283 I CA -0.646 60.672 61.300 0.031 0.000 1.268 283 I CB 1.173 39.195 38.000 0.036 0.000 1.387 283 I HN 0.355 nan 8.210 nan 0.000 0.478 284 V N 8.933 128.879 119.914 0.053 0.000 2.318 284 V HA 0.266 4.388 4.120 0.003 0.000 0.271 284 V C -1.864 174.275 176.094 0.075 0.000 1.030 284 V CA -1.373 60.955 62.300 0.048 0.000 0.844 284 V CB 1.244 33.092 31.823 0.041 0.000 1.015 284 V HN 0.619 nan 8.190 nan 0.000 0.460 285 P HA 0.376 nan 4.420 nan 0.000 0.276 285 P C -2.793 174.551 177.300 0.074 0.000 1.252 285 P CA -1.942 61.202 63.100 0.073 0.000 0.802 285 P CB 0.499 32.225 31.700 0.043 0.000 1.035 286 P HA 0.194 nan 4.420 nan 0.000 0.269 286 P C -0.567 176.758 177.300 0.041 0.000 1.209 286 P CA 0.694 63.839 63.100 0.074 0.000 0.776 286 P CB 0.252 32.000 31.700 0.080 0.000 0.876 287 D N 1.512 121.929 120.400 0.029 0.000 2.470 287 D HA 0.056 4.698 4.640 0.003 0.000 0.233 287 D C 0.213 176.518 176.300 0.008 0.000 1.372 287 D CA -0.328 53.682 54.000 0.016 0.000 0.994 287 D CB 0.873 41.681 40.800 0.013 0.000 1.377 287 D HN 0.176 nan 8.370 nan 0.000 0.586 288 E N 1.765 121.968 120.200 0.006 0.000 2.478 288 E HA -0.057 4.295 4.350 0.003 0.000 0.198 288 E C 0.823 177.419 176.600 -0.007 0.000 1.046 288 E CA 0.779 57.179 56.400 0.000 0.000 0.870 288 E CB 0.172 29.873 29.700 0.001 0.000 0.818 288 E HN 0.360 nan 8.360 nan 0.000 0.527 289 E N 0.195 120.390 120.200 -0.009 0.000 2.479 289 E HA 0.206 4.558 4.350 0.003 0.000 0.193 289 E C 0.047 176.634 176.600 -0.022 0.000 1.049 289 E CA 0.052 56.443 56.400 -0.015 0.000 0.870 289 E CB 0.370 30.062 29.700 -0.013 0.000 0.944 289 E HN 0.323 nan 8.360 nan 0.000 0.492 290 L N 2.254 123.464 121.223 -0.022 0.000 2.362 290 L HA 0.397 4.739 4.340 0.003 0.000 0.271 290 L C -2.242 174.605 176.870 -0.038 0.000 1.002 290 L CA -2.116 52.704 54.840 -0.033 0.000 0.818 290 L CB 2.162 44.207 42.059 -0.024 0.000 1.298 290 L HN -0.180 nan 8.230 nan 0.000 0.420 291 P HA 0.322 nan 4.420 nan 0.000 0.276 291 P C -0.008 177.260 177.300 -0.053 0.000 1.252 291 P CA 0.233 63.299 63.100 -0.057 0.000 0.802 291 P CB 1.190 32.843 31.700 -0.078 0.000 1.035 292 G N -0.356 108.417 108.800 -0.045 0.000 2.795 292 G HA2 -0.138 3.823 3.960 0.003 0.000 0.664 292 G HA3 -0.138 3.823 3.960 0.003 0.000 0.664 292 G C -0.838 174.033 174.900 -0.049 0.000 1.381 292 G CA -0.579 44.494 45.100 -0.045 0.000 0.853 292 G HN 0.552 nan 8.290 nan 0.000 0.545 293 L N -0.670 120.505 121.223 -0.079 0.000 2.416 293 L HA 0.785 5.127 4.340 0.003 0.000 0.263 293 L C 1.102 177.896 176.870 -0.125 0.000 1.065 293 L CA -1.016 53.755 54.840 -0.115 0.000 0.798 293 L CB 1.358 43.296 42.059 -0.201 0.000 1.267 293 L HN 0.964 nan 8.230 nan 0.000 0.467 294 V N -2.497 117.337 119.914 -0.133 0.000 2.715 294 V HA 0.400 4.521 4.120 0.003 0.000 0.310 294 V C 0.561 176.559 176.094 -0.161 0.000 1.054 294 V CA -0.321 61.927 62.300 -0.086 0.000 0.928 294 V CB 1.581 33.413 31.823 0.016 0.000 1.007 294 V HN 0.857 nan 8.190 nan 0.000 0.437 295 S N 0.580 116.242 115.700 -0.063 0.000 2.631 295 S HA 0.076 4.548 4.470 0.003 0.000 0.217 295 S C 0.704 175.444 174.600 0.232 0.000 0.958 295 S CA 0.469 58.720 58.200 0.084 0.000 0.920 295 S CB -0.936 62.346 63.200 0.137 0.000 0.776 295 S HN 1.234 nan 8.310 nan 0.000 0.517 296 D N 1.022 121.520 120.400 0.163 0.000 3.528 296 D HA -0.230 4.412 4.640 0.003 0.000 0.163 296 D C 0.222 176.612 176.300 0.150 0.000 1.069 296 D CA 1.691 55.822 54.000 0.218 0.000 1.082 296 D CB -1.309 39.663 40.800 0.287 0.000 0.538 296 D HN 0.393 nan 8.370 nan 0.000 0.579 297 S N -0.584 115.198 115.700 0.136 0.000 2.577 297 S HA 0.239 4.711 4.470 0.003 0.000 0.219 297 S C 0.039 174.656 174.600 0.029 0.000 0.962 297 S CA -0.389 57.849 58.200 0.063 0.000 0.921 297 S CB 0.053 63.275 63.200 0.037 0.000 0.789 297 S HN 0.182 nan 8.310 nan 0.000 0.497 298 L N 3.971 125.238 121.223 0.074 0.000 2.360 298 L HA 0.265 4.607 4.340 0.003 0.000 0.276 298 L C 0.640 177.542 176.870 0.053 0.000 1.121 298 L CA -0.392 54.461 54.840 0.021 0.000 0.845 298 L CB 0.088 42.225 42.059 0.130 0.000 1.143 298 L HN 0.246 nan 8.230 nan 0.000 0.452 299 N N 4.437 123.140 118.700 0.006 0.000 2.317 299 N HA 0.221 4.963 4.740 0.003 0.000 0.245 299 N C -2.131 173.450 175.510 0.119 0.000 1.294 299 N CA -1.728 51.355 53.050 0.056 0.000 0.924 299 N CB -0.156 38.365 38.487 0.056 0.000 1.186 299 N HN 0.178 nan 8.380 nan 0.000 0.495 300 P HA -0.171 nan 4.420 nan 0.000 0.215 300 P C 1.088 178.462 177.300 0.122 0.000 1.157 300 P CA 2.789 65.946 63.100 0.095 0.000 0.874 300 P CB -0.176 31.559 31.700 0.059 0.000 0.790 301 A N -0.961 121.925 122.820 0.112 0.000 1.883 301 A HA -0.261 4.060 4.320 0.003 0.000 0.217 301 A C 1.996 179.615 177.584 0.057 0.000 1.186 301 A CA 1.997 54.072 52.037 0.062 0.000 0.624 301 A CB -1.874 17.130 19.000 0.007 0.000 0.822 301 A HN 0.242 nan 8.150 nan 0.000 0.444 302 H N -0.544 118.548 119.070 0.037 0.000 2.357 302 H HA 0.145 4.703 4.556 0.003 0.000 0.301 302 H C 2.438 177.858 175.328 0.155 0.000 1.082 302 H CA 1.445 57.508 56.048 0.024 0.000 1.342 302 H CB -0.205 29.383 29.762 -0.289 0.000 1.389 302 H HN 0.512 nan 8.280 nan 0.000 0.511 303 A N 0.941 123.942 122.820 0.301 0.000 1.940 303 A HA -0.235 4.086 4.320 0.003 0.000 0.219 303 A C 2.280 180.078 177.584 0.358 0.000 1.176 303 A CA 1.841 54.132 52.037 0.423 0.000 0.631 303 A CB -0.558 18.681 19.000 0.399 0.000 0.814 303 A HN 0.413 nan 8.150 nan 0.000 0.446 304 R N -0.430 120.206 120.500 0.226 0.000 2.081 304 R HA -0.111 4.231 4.340 0.003 0.000 0.235 304 R C 1.806 178.186 176.300 0.134 0.000 1.131 304 R CA 1.687 57.888 56.100 0.168 0.000 0.960 304 R CB -0.310 30.060 30.300 0.117 0.000 0.856 304 R HN 0.411 nan 8.270 nan 0.000 0.436 305 I N 1.187 121.832 120.570 0.127 0.000 2.142 305 I HA -0.255 3.917 4.170 0.003 0.000 0.240 305 I C 2.353 178.386 176.117 -0.140 0.000 1.078 305 I CA 0.985 62.316 61.300 0.051 0.000 1.343 305 I CB -1.181 36.882 38.000 0.106 0.000 1.046 305 I HN 0.312 nan 8.210 nan 0.000 0.405 306 L N 0.543 121.689 121.223 -0.128 0.000 2.083 306 L HA -0.170 4.171 4.340 0.003 0.000 0.209 306 L C 2.281 179.006 176.870 -0.241 0.000 1.083 306 L CA 1.529 56.108 54.840 -0.435 0.000 0.752 306 L CB -0.798 40.904 42.059 -0.595 0.000 0.899 306 L HN 0.143 nan 8.230 nan 0.000 0.433 307 L N -0.932 120.378 121.223 0.144 0.000 2.056 307 L HA -0.174 4.167 4.340 0.003 0.000 0.207 307 L C 2.383 179.305 176.870 0.087 0.000 1.078 307 L CA 1.881 56.884 54.840 0.271 0.000 0.749 307 L CB -0.475 41.769 42.059 0.309 0.000 0.901 307 L HN 0.301 nan 8.230 nan 0.000 0.433 308 M N -1.274 118.345 119.600 0.031 0.000 2.080 308 M HA -0.274 4.208 4.480 0.003 0.000 0.260 308 M C 2.227 178.489 176.300 -0.063 0.000 1.068 308 M CA 1.994 57.303 55.300 0.014 0.000 1.109 308 M CB -0.498 32.129 32.600 0.044 0.000 1.342 308 M HN 0.282 nan 8.290 nan 0.000 0.405 309 L N -0.519 120.551 121.223 -0.254 0.000 2.093 309 L HA -0.159 4.182 4.340 0.003 0.000 0.208 309 L C 2.791 179.512 176.870 -0.248 0.000 1.085 309 L CA 1.035 55.623 54.840 -0.420 0.000 0.755 309 L CB -0.826 40.648 42.059 -0.975 0.000 0.904 309 L HN 0.310 nan 8.230 nan 0.000 0.435 310 A N 0.086 122.789 122.820 -0.194 0.000 1.933 310 A HA -0.167 4.155 4.320 0.003 0.000 0.218 310 A C 2.191 179.922 177.584 0.246 0.000 1.175 310 A CA 1.358 53.531 52.037 0.227 0.000 0.628 310 A CB -0.704 18.535 19.000 0.399 0.000 0.814 310 A HN 0.384 nan 8.150 nan 0.000 0.444 311 L N 0.273 121.579 121.223 0.139 0.000 2.456 311 L HA -0.114 4.228 4.340 0.003 0.000 0.224 311 L C 2.648 179.580 176.870 0.103 0.000 1.148 311 L CA 1.453 56.365 54.840 0.120 0.000 0.825 311 L CB -0.555 41.559 42.059 0.091 0.000 0.937 311 L HN 0.680 nan 8.230 nan 0.000 0.450 312 T N -3.776 110.835 114.554 0.095 0.000 3.088 312 T HA -0.027 4.325 4.350 0.003 0.000 0.259 312 T C 1.782 176.541 174.700 0.099 0.000 1.122 312 T CA 0.335 62.485 62.100 0.083 0.000 1.095 312 T CB 0.058 68.964 68.868 0.064 0.000 0.930 312 T HN 0.356 nan 8.240 nan 0.000 0.508 313 R N -0.364 120.223 120.500 0.145 0.000 2.342 313 R HA 0.361 4.703 4.340 0.003 0.000 0.204 313 R C 0.566 176.950 176.300 0.139 0.000 0.882 313 R CA 0.283 56.468 56.100 0.142 0.000 1.041 313 R CB 0.730 31.138 30.300 0.181 0.000 1.188 313 R HN 0.356 nan 8.270 nan 0.000 0.598 314 T N -1.733 112.917 114.554 0.159 0.000 2.786 314 T HA 0.239 4.591 4.350 0.003 0.000 0.316 314 T C -0.724 174.035 174.700 0.099 0.000 1.503 314 T CA -0.509 61.658 62.100 0.113 0.000 1.019 314 T CB 1.938 70.866 68.868 0.099 0.000 1.415 314 T HN -0.111 nan 8.240 nan 0.000 0.496 315 S N 0.996 116.733 115.700 0.063 0.000 2.666 315 S HA 0.237 4.709 4.470 0.003 0.000 0.239 315 S C -0.265 174.354 174.600 0.032 0.000 1.031 315 S CA -0.372 57.859 58.200 0.052 0.000 1.015 315 S CB 0.283 63.508 63.200 0.042 0.000 0.981 315 S HN 0.715 nan 8.310 nan 0.000 0.547 316 D N 2.898 123.310 120.400 0.020 0.000 2.338 316 D HA 0.193 4.835 4.640 0.003 0.000 0.255 316 D C -1.826 174.466 176.300 -0.014 0.000 1.237 316 D CA -1.971 52.027 54.000 -0.003 0.000 0.883 316 D CB 1.397 42.187 40.800 -0.018 0.000 1.087 316 D HN -0.004 nan 8.370 nan 0.000 0.485 317 P HA -0.174 nan 4.420 nan 0.000 0.216 317 P C 1.166 178.452 177.300 -0.023 0.000 1.153 317 P CA 1.307 64.399 63.100 -0.013 0.000 0.858 317 P CB 0.331 32.024 31.700 -0.012 0.000 0.789 318 K N -0.236 120.149 120.400 -0.025 0.000 2.057 318 K HA -0.093 4.229 4.320 0.003 0.000 0.207 318 K C 1.807 178.370 176.600 -0.062 0.000 1.049 318 K CA 1.304 57.577 56.287 -0.023 0.000 0.931 318 K CB -1.161 31.329 32.500 -0.017 0.000 0.714 318 K HN -0.093 nan 8.250 nan 0.000 0.440 319 V N 0.775 120.615 119.914 -0.124 0.000 2.307 319 V HA -0.191 3.930 4.120 0.003 0.000 0.245 319 V C 2.196 178.002 176.094 -0.479 0.000 1.045 319 V CA 1.770 63.888 62.300 -0.303 0.000 1.024 319 V CB -0.354 31.285 31.823 -0.305 0.000 0.651 319 V HN 0.270 nan 8.190 nan 0.000 0.449 320 I N -0.099 120.343 120.570 -0.213 0.000 2.226 320 I HA -0.295 3.877 4.170 0.003 0.000 0.245 320 I C 2.647 178.881 176.117 0.196 0.000 1.100 320 I CA 1.689 63.017 61.300 0.047 0.000 1.374 320 I CB -0.396 37.692 38.000 0.146 0.000 1.057 320 I HN 0.342 nan 8.210 nan 0.000 0.413 321 Q N 1.307 121.143 119.800 0.059 0.000 2.084 321 Q HA -0.276 4.065 4.340 0.003 0.000 0.202 321 Q C 1.948 178.020 176.000 0.121 0.000 0.978 321 Q CA 1.914 57.746 55.803 0.048 0.000 0.844 321 Q CB -0.164 28.585 28.738 0.020 0.000 0.898 321 Q HN 0.388 nan 8.270 nan 0.000 0.426 322 E N -1.002 119.277 120.200 0.133 0.000 2.150 322 E HA -0.158 4.194 4.350 0.003 0.000 0.193 322 E C 1.579 178.398 176.600 0.365 0.000 0.985 322 E CA 1.356 57.890 56.400 0.224 0.000 0.814 322 E CB -0.419 29.347 29.700 0.111 0.000 0.752 322 E HN 0.668 nan 8.360 nan 0.000 0.466 323 Y N -1.155 119.339 120.300 0.323 0.000 2.145 323 Y HA -0.209 4.343 4.550 0.003 0.000 0.286 323 Y C 1.862 177.968 175.900 0.343 0.000 1.145 323 Y CA 0.653 59.003 58.100 0.417 0.000 1.148 323 Y CB -0.245 38.421 38.460 0.344 0.000 0.981 323 Y HN 0.056 nan 8.280 nan 0.000 0.507 324 F N -1.071 119.055 119.950 0.294 0.000 2.408 324 F HA -0.211 4.318 4.527 0.003 0.000 0.300 324 F C 1.967 177.814 175.800 0.080 0.000 1.090 324 F CA 1.054 59.130 58.000 0.127 0.000 1.427 324 F CB -0.117 38.857 39.000 -0.043 0.000 1.070 324 F HN 0.232 nan 8.300 nan 0.000 0.549 325 H N -1.797 117.485 119.070 0.355 0.000 2.592 325 H HA 0.128 4.685 4.556 0.002 0.000 0.265 325 H C 2.063 177.498 175.328 0.178 0.000 0.955 325 H CA 1.506 57.693 56.048 0.231 0.000 1.175 325 H CB -0.130 29.737 29.762 0.176 0.000 1.433 325 H HN 0.264 nan 8.280 nan 0.000 0.537 326 T N -3.319 111.418 114.554 0.306 0.000 2.959 326 T HA 0.137 4.489 4.350 0.003 0.000 0.254 326 T C 0.469 175.141 174.700 -0.048 0.000 1.003 326 T CA -0.158 62.010 62.100 0.113 0.000 0.950 326 T CB 0.181 69.079 68.868 0.049 0.000 1.090 326 T HN -0.069 nan 8.240 nan 0.000 0.503 327 Y N 0.000 120.400 120.300 0.167 0.000 2.660 327 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 327 Y CA 0.000 58.198 58.100 0.164 0.000 1.940 327 Y CB 0.000 38.539 38.460 0.131 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758