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 2a71_1_A DATA FIRST_RESID 11 DATA SEQUENCE KLSSDYSLPD LINTRKVPNN WQTGEQASLE EGRIVLTSNQ NSKGSLWLKQ DATA SEQUENCE GFDLKDSFTM EWTFRSVGYS GQTDGGISFW FVQDSNIPRD KQLYNGPVNY DATA SEQUENCE DGLQLLVDNN GPLGPTLRGQ LNDGQKPVDK TKIYDQSFAS cLMGYQDSSV DATA SEQUENCE PSTIRVTYDL EDDNLLKVQV DNKVcFQTRK VRFPSGSYRI GVTAQNGAVN DATA SEQUENCE NNAESFEIFK MQFFNGV 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.780 176.600 0.301 0.000 0.988 11 K CA 0.000 56.440 56.287 0.255 0.000 0.838 11 K CB 0.000 32.628 32.500 0.213 0.000 1.064 12 L N 1.728 123.068 121.223 0.194 0.000 2.439 12 L HA 0.407 4.742 4.340 -0.008 0.000 0.269 12 L C -0.207 176.621 176.870 -0.070 0.000 1.179 12 L CA 0.597 55.307 54.840 -0.216 0.000 0.828 12 L CB 1.463 43.342 42.059 -0.299 0.000 1.106 12 L HN 0.227 nan 8.230 nan 0.000 0.467 13 S N 2.215 117.867 115.700 -0.078 0.000 2.530 13 S HA 0.368 4.833 4.470 -0.008 0.000 0.322 13 S C 0.766 175.380 174.600 0.022 0.000 1.085 13 S CA -0.392 57.849 58.200 0.068 0.000 1.096 13 S CB 1.360 64.706 63.200 0.243 0.000 0.988 13 S HN 0.827 nan 8.310 nan 0.000 0.466 14 S N 3.639 119.338 115.700 -0.000 0.000 2.371 14 S HA -0.059 4.406 4.470 -0.008 0.000 0.224 14 S C 1.018 175.577 174.600 -0.068 0.000 1.029 14 S CA 1.163 59.349 58.200 -0.024 0.000 0.978 14 S CB -0.283 62.905 63.200 -0.020 0.000 0.833 14 S HN 0.824 nan 8.310 nan 0.000 0.466 15 D N 0.028 120.328 120.400 -0.166 0.000 2.310 15 D HA -0.042 4.593 4.640 -0.008 0.000 0.212 15 D C 0.233 176.171 176.300 -0.603 0.000 0.965 15 D CA 0.956 54.717 54.000 -0.399 0.000 0.879 15 D CB -0.075 40.376 40.800 -0.581 0.000 0.921 15 D HN 0.510 nan 8.370 nan 0.000 0.510 16 Y N -0.450 119.732 120.300 -0.197 0.000 2.696 16 Y HA 0.384 4.930 4.550 -0.008 0.000 0.260 16 Y C 0.365 176.178 175.900 -0.145 0.000 1.165 16 Y CA -0.375 57.517 58.100 -0.348 0.000 1.189 16 Y CB 0.477 38.514 38.460 -0.705 0.000 1.180 16 Y HN -0.270 nan 8.280 nan 0.000 0.538 17 S N 0.404 116.178 115.700 0.122 0.000 2.715 17 S HA 0.668 5.134 4.470 -0.008 0.000 0.307 17 S C -1.621 173.206 174.600 0.377 0.000 1.119 17 S CA -0.679 57.640 58.200 0.197 0.000 0.937 17 S CB 2.215 65.430 63.200 0.025 0.000 1.150 17 S HN 0.078 nan 8.310 nan 0.000 0.521 18 L N 2.756 124.097 121.223 0.197 0.000 2.372 18 L HA 0.563 4.899 4.340 -0.008 0.000 0.273 18 L C -2.649 174.220 176.870 -0.002 0.000 0.989 18 L CA -1.774 53.098 54.840 0.053 0.000 0.841 18 L CB 1.123 42.985 42.059 -0.329 0.000 1.225 18 L HN 0.336 nan 8.230 nan 0.000 0.414 19 P HA 0.064 nan 4.420 nan 0.000 0.271 19 P C -0.946 176.358 177.300 0.007 0.000 1.244 19 P CA -0.291 62.819 63.100 0.016 0.000 0.793 19 P CB 0.371 32.087 31.700 0.027 0.000 0.984 20 D N 0.405 120.818 120.400 0.022 0.000 2.662 20 D HA -0.081 4.554 4.640 -0.008 0.000 0.237 20 D C 1.114 177.431 176.300 0.028 0.000 1.154 20 D CA 0.662 54.682 54.000 0.034 0.000 0.861 20 D CB 0.108 40.928 40.800 0.034 0.000 1.146 20 D HN 0.271 nan 8.370 nan 0.000 0.518 21 L N 3.459 124.703 121.223 0.035 0.000 2.375 21 L HA 0.134 4.470 4.340 -0.008 0.000 0.215 21 L C 1.512 178.403 176.870 0.035 0.000 1.108 21 L CA -0.199 54.652 54.840 0.019 0.000 0.830 21 L CB -0.083 41.973 42.059 -0.005 0.000 0.959 21 L HN 0.458 nan 8.230 nan 0.000 0.457 22 I N 1.544 122.149 120.570 0.058 0.000 2.741 22 I HA -0.155 4.010 4.170 -0.008 0.000 0.288 22 I C 0.501 176.639 176.117 0.036 0.000 1.192 22 I CA 0.747 62.080 61.300 0.054 0.000 1.426 22 I CB 0.010 38.048 38.000 0.063 0.000 1.367 22 I HN 0.488 nan 8.210 nan 0.000 0.563 23 N N 1.841 120.559 118.700 0.030 0.000 2.900 23 N HA -0.196 4.540 4.740 -0.008 0.000 0.240 23 N C -0.440 175.082 175.510 0.020 0.000 0.953 23 N CA 0.951 54.015 53.050 0.023 0.000 0.950 23 N CB -1.560 36.940 38.487 0.022 0.000 1.102 23 N HN 0.663 nan 8.380 nan 0.000 0.593 24 T N 0.243 114.809 114.554 0.019 0.000 2.780 24 T HA 0.222 4.567 4.350 -0.008 0.000 0.294 24 T C 1.159 175.867 174.700 0.014 0.000 0.949 24 T CA -0.356 61.754 62.100 0.016 0.000 1.074 24 T CB 2.136 71.011 68.868 0.011 0.000 0.910 24 T HN 0.174 nan 8.240 nan 0.000 0.501 25 R N 1.727 122.236 120.500 0.015 0.000 2.221 25 R HA 0.204 4.539 4.340 -0.008 0.000 0.195 25 R C 0.550 176.859 176.300 0.015 0.000 0.956 25 R CA 0.277 56.386 56.100 0.014 0.000 1.064 25 R CB 0.409 30.717 30.300 0.014 0.000 1.049 25 R HN 0.424 nan 8.270 nan 0.000 0.534 26 K N 1.188 121.599 120.400 0.019 0.000 2.207 26 K HA 0.231 4.546 4.320 -0.008 0.000 0.255 26 K C -0.647 175.971 176.600 0.029 0.000 0.941 26 K CA -0.522 55.780 56.287 0.024 0.000 0.825 26 K CB 2.041 34.556 32.500 0.025 0.000 1.119 26 K HN -0.198 nan 8.250 nan 0.000 0.430 27 V N 5.382 125.317 119.914 0.035 0.000 2.644 27 V HA 0.007 4.122 4.120 -0.008 0.000 0.305 27 V C -1.985 174.154 176.094 0.075 0.000 1.053 27 V CA -0.931 61.398 62.300 0.048 0.000 1.186 27 V CB -0.031 31.832 31.823 0.066 0.000 0.895 27 V HN 0.818 nan 8.190 nan 0.000 0.490 28 P HA 0.037 nan 4.420 nan 0.000 0.265 28 P C 0.606 178.014 177.300 0.179 0.000 1.187 28 P CA 0.125 63.305 63.100 0.133 0.000 0.766 28 P CB 0.377 32.181 31.700 0.173 0.000 0.820 29 N N 2.902 121.674 118.700 0.120 0.000 2.459 29 N HA -0.141 4.594 4.740 -0.008 0.000 0.181 29 N C 1.083 176.634 175.510 0.069 0.000 1.046 29 N CA 0.736 53.837 53.050 0.084 0.000 0.904 29 N CB -0.324 38.188 38.487 0.042 0.000 0.964 29 N HN 0.328 nan 8.380 nan 0.000 0.444 30 N N -1.127 117.621 118.700 0.080 0.000 2.398 30 N HA -0.054 4.681 4.740 -0.008 0.000 0.188 30 N C -0.693 174.713 175.510 -0.172 0.000 1.122 30 N CA 0.148 53.158 53.050 -0.068 0.000 0.866 30 N CB -0.212 38.183 38.487 -0.153 0.000 0.970 30 N HN 0.194 nan 8.380 nan 0.000 0.462 31 W N 0.582 121.902 121.300 0.033 0.000 2.781 31 W HA 0.530 5.184 4.660 -0.009 0.000 0.345 31 W C -0.122 176.447 176.519 0.082 0.000 1.085 31 W CA -0.749 56.643 57.345 0.079 0.000 1.198 31 W CB 1.328 30.840 29.460 0.087 0.000 1.423 31 W HN -0.213 nan 8.180 nan 0.000 0.532 32 Q N 1.308 121.341 119.800 0.387 0.000 2.337 32 Q HA 0.505 4.840 4.340 -0.008 0.000 0.270 32 Q C -0.267 175.910 176.000 0.296 0.000 1.043 32 Q CA -0.481 55.481 55.803 0.265 0.000 0.794 32 Q CB 1.969 30.821 28.738 0.189 0.000 1.281 32 Q HN 0.549 nan 8.270 nan 0.000 0.446 33 T N -0.347 114.329 114.554 0.204 0.000 2.927 33 T HA 0.920 5.265 4.350 -0.008 0.000 0.281 33 T C 0.177 174.966 174.700 0.148 0.000 0.998 33 T CA -0.418 61.785 62.100 0.170 0.000 1.019 33 T CB 1.722 70.656 68.868 0.109 0.000 1.061 33 T HN 0.634 nan 8.240 nan 0.000 0.518 34 G N -0.372 108.509 108.800 0.135 0.000 2.692 34 G HA2 0.586 4.541 3.960 -0.008 0.000 0.291 34 G HA3 0.586 4.541 3.960 -0.008 0.000 0.291 34 G C -1.045 173.906 174.900 0.085 0.000 1.423 34 G CA -0.686 44.480 45.100 0.110 0.000 0.843 34 G HN 0.838 nan 8.290 nan 0.000 0.486 35 E N -0.580 119.658 120.200 0.064 0.000 3.401 35 E HA -0.279 4.066 4.350 -0.008 0.000 0.352 35 E C 1.139 177.766 176.600 0.045 0.000 1.523 35 E CA 1.796 58.226 56.400 0.050 0.000 1.794 35 E CB -0.562 29.170 29.700 0.053 0.000 1.792 35 E HN 0.600 nan 8.360 nan 0.000 0.471 36 Q N 0.358 120.184 119.800 0.042 0.000 2.253 36 Q HA 0.429 4.765 4.340 -0.008 0.000 0.210 36 Q C -0.506 175.516 176.000 0.036 0.000 0.907 36 Q CA 0.438 56.262 55.803 0.036 0.000 0.948 36 Q CB 0.546 29.304 28.738 0.032 0.000 1.033 36 Q HN 0.389 nan 8.270 nan 0.000 0.471 37 A N 1.560 124.406 122.820 0.042 0.000 2.354 37 A HA 0.407 4.722 4.320 -0.008 0.000 0.281 37 A C 0.152 177.754 177.584 0.030 0.000 1.174 37 A CA -0.216 51.843 52.037 0.036 0.000 0.828 37 A CB 0.303 19.330 19.000 0.046 0.000 1.099 37 A HN 0.248 nan 8.150 nan 0.000 0.516 38 S N 1.789 117.498 115.700 0.015 0.000 2.632 38 S HA 0.661 5.126 4.470 -0.008 0.000 0.289 38 S C -0.793 173.802 174.600 -0.009 0.000 1.115 38 S CA -0.808 57.398 58.200 0.010 0.000 0.889 38 S CB 1.293 64.499 63.200 0.011 0.000 1.116 38 S HN 1.237 nan 8.310 nan 0.000 0.486 39 L N 1.806 123.024 121.223 -0.009 0.000 2.268 39 L HA 0.550 4.886 4.340 -0.008 0.000 0.289 39 L C 0.620 177.479 176.870 -0.018 0.000 1.064 39 L CA 0.226 55.051 54.840 -0.025 0.000 0.824 39 L CB -0.029 42.019 42.059 -0.018 0.000 1.202 39 L HN 0.748 nan 8.230 nan 0.000 0.433 40 E N 3.329 123.511 120.200 -0.029 0.000 2.066 40 E HA 0.157 4.502 4.350 -0.008 0.000 0.207 40 E C -0.303 176.292 176.600 -0.009 0.000 0.937 40 E CA 0.591 56.981 56.400 -0.016 0.000 0.906 40 E CB 0.110 29.799 29.700 -0.018 0.000 0.986 40 E HN 0.662 nan 8.360 nan 0.000 0.490 41 E N -0.367 119.827 120.200 -0.009 0.000 2.593 41 E HA 0.367 4.712 4.350 -0.008 0.000 0.232 41 E C -0.444 176.177 176.600 0.036 0.000 1.026 41 E CA -0.032 56.378 56.400 0.018 0.000 0.772 41 E CB 0.989 30.709 29.700 0.034 0.000 1.310 41 E HN 0.544 nan 8.360 nan 0.000 0.413 42 G N 3.713 112.531 108.800 0.030 0.000 2.168 42 G HA2 -0.331 3.625 3.960 -0.008 0.000 0.257 42 G HA3 -0.331 3.625 3.960 -0.008 0.000 0.257 42 G C 0.137 175.055 174.900 0.031 0.000 0.997 42 G CA 1.010 46.147 45.100 0.062 0.000 0.708 42 G HN 0.480 nan 8.290 nan 0.000 0.520 43 R N -1.236 119.203 120.500 -0.101 0.000 2.663 43 R HA 0.632 4.968 4.340 -0.008 0.000 0.267 43 R C -1.003 175.176 176.300 -0.201 0.000 1.038 43 R CA -1.350 54.577 56.100 -0.288 0.000 0.886 43 R CB 0.958 30.785 30.300 -0.789 0.000 1.249 43 R HN 0.171 nan 8.270 nan 0.000 0.463 44 I N 2.432 122.888 120.570 -0.191 0.000 2.322 44 I HA 0.134 4.300 4.170 -0.008 0.000 0.292 44 I C -0.070 175.981 176.117 -0.109 0.000 1.060 44 I CA -0.886 60.342 61.300 -0.120 0.000 1.309 44 I CB 1.652 39.589 38.000 -0.105 0.000 1.415 44 I HN 0.270 nan 8.210 nan 0.000 0.492 45 V N 7.985 127.855 119.914 -0.074 0.000 2.389 45 V HA 0.101 4.216 4.120 -0.008 0.000 0.264 45 V C 1.093 177.191 176.094 0.008 0.000 1.049 45 V CA -0.117 62.162 62.300 -0.035 0.000 0.932 45 V CB 0.954 32.761 31.823 -0.027 0.000 1.011 45 V HN 0.702 nan 8.190 nan 0.000 0.475 46 L N 3.684 124.933 121.223 0.043 0.000 2.127 46 L HA 0.099 4.434 4.340 -0.008 0.000 0.203 46 L C 1.244 178.168 176.870 0.090 0.000 1.080 46 L CA 1.065 55.939 54.840 0.057 0.000 0.768 46 L CB -0.157 41.928 42.059 0.043 0.000 0.924 46 L HN 0.836 nan 8.230 nan 0.000 0.444 47 T N -4.420 110.212 114.554 0.129 0.000 2.906 47 T HA 0.556 4.901 4.350 -0.008 0.000 0.295 47 T C 0.177 174.903 174.700 0.044 0.000 1.075 47 T CA 0.028 62.191 62.100 0.104 0.000 1.005 47 T CB 2.224 71.200 68.868 0.181 0.000 1.136 47 T HN 0.079 nan 8.240 nan 0.000 0.498 48 S N 0.104 115.817 115.700 0.021 0.000 1.972 48 S HA 0.125 4.591 4.470 -0.008 0.000 0.236 48 S C -0.477 174.122 174.600 -0.002 0.000 0.881 48 S CA -0.442 57.758 58.200 0.001 0.000 1.563 48 S CB -0.548 62.654 63.200 0.004 0.000 1.099 48 S HN 0.721 nan 8.310 nan 0.000 0.505 49 N N 2.227 120.930 118.700 0.004 0.000 2.489 49 N HA 0.463 5.198 4.740 -0.008 0.000 0.284 49 N C -0.587 174.919 175.510 -0.007 0.000 1.158 49 N CA -0.531 52.519 53.050 -0.000 0.000 0.965 49 N CB 0.267 38.757 38.487 0.005 0.000 1.195 49 N HN 0.412 nan 8.380 nan 0.000 0.506 50 Q N 0.586 120.377 119.800 -0.016 0.000 2.310 50 Q HA -0.116 4.220 4.340 -0.008 0.000 0.315 50 Q C -0.062 175.929 176.000 -0.015 0.000 1.081 50 Q CA 0.736 56.523 55.803 -0.027 0.000 0.981 50 Q CB -0.044 28.679 28.738 -0.026 0.000 1.184 50 Q HN 0.618 nan 8.270 nan 0.000 0.389 51 N N 1.541 120.230 118.700 -0.018 0.000 2.669 51 N HA -0.230 4.505 4.740 -0.008 0.000 0.266 51 N C -1.313 174.204 175.510 0.011 0.000 1.024 51 N CA 0.220 53.268 53.050 -0.003 0.000 0.766 51 N CB -0.342 38.141 38.487 -0.007 0.000 0.898 51 N HN 0.544 nan 8.380 nan 0.000 0.548 52 S N 0.493 116.208 115.700 0.025 0.000 2.718 52 S HA 0.788 5.253 4.470 -0.008 0.000 0.300 52 S C -0.388 174.245 174.600 0.055 0.000 1.117 52 S CA -0.666 57.555 58.200 0.036 0.000 1.002 52 S CB 2.659 65.881 63.200 0.037 0.000 1.092 52 S HN 0.361 nan 8.310 nan 0.000 0.542 53 K N -0.904 119.527 120.400 0.053 0.000 2.508 53 K HA 0.756 5.071 4.320 -0.008 0.000 0.260 53 K C -0.815 175.820 176.600 0.059 0.000 0.949 53 K CA -0.712 55.611 56.287 0.060 0.000 0.834 53 K CB 2.486 35.016 32.500 0.050 0.000 1.365 53 K HN 0.979 nan 8.250 nan 0.000 0.437 54 G N 0.232 109.066 108.800 0.056 0.000 2.766 54 G HA2 0.462 4.418 3.960 -0.008 0.000 0.297 54 G HA3 0.462 4.418 3.960 -0.008 0.000 0.297 54 G C -1.341 173.586 174.900 0.045 0.000 1.431 54 G CA -0.633 44.498 45.100 0.052 0.000 1.042 54 G HN 0.488 nan 8.290 nan 0.000 0.542 55 S N -0.069 115.685 115.700 0.091 0.000 2.578 55 S HA 0.850 5.316 4.470 -0.008 0.000 0.301 55 S C -0.995 173.677 174.600 0.119 0.000 1.091 55 S CA -0.870 57.403 58.200 0.122 0.000 1.032 55 S CB 2.102 65.511 63.200 0.348 0.000 1.064 55 S HN 1.500 nan 8.310 nan 0.000 0.508 56 L N 1.887 123.127 121.223 0.029 0.000 2.611 56 L HA 0.683 5.018 4.340 -0.008 0.000 0.263 56 L C -2.353 174.690 176.870 0.288 0.000 0.969 56 L CA -0.131 54.823 54.840 0.189 0.000 0.894 56 L CB 0.717 42.826 42.059 0.084 0.000 1.229 56 L HN 0.928 nan 8.230 nan 0.000 0.416 57 W N 4.375 125.958 121.300 0.472 0.000 2.864 57 W HA 0.682 5.338 4.660 -0.008 0.000 0.343 57 W C -0.698 175.916 176.519 0.158 0.000 1.109 57 W CA -0.741 56.822 57.345 0.364 0.000 1.192 57 W CB 1.728 31.270 29.460 0.137 0.000 1.426 57 W HN 0.285 nan 8.180 nan 0.000 0.529 58 L N 2.624 123.822 121.223 -0.042 0.000 2.416 58 L HA 0.113 4.448 4.340 -0.008 0.000 0.272 58 L C 1.361 178.151 176.870 -0.134 0.000 1.161 58 L CA 0.077 54.611 54.840 -0.509 0.000 0.845 58 L CB 0.659 42.365 42.059 -0.588 0.000 1.119 58 L HN 0.581 nan 8.230 nan 0.000 0.464 59 K N 1.242 121.542 120.400 -0.167 0.000 2.001 59 K HA -0.056 4.260 4.320 -0.008 0.000 0.208 59 K C 0.389 176.935 176.600 -0.091 0.000 1.048 59 K CA 0.821 57.056 56.287 -0.087 0.000 0.932 59 K CB 0.078 32.533 32.500 -0.075 0.000 0.715 59 K HN 0.503 nan 8.250 nan 0.000 0.437 60 Q N 0.269 119.996 119.800 -0.123 0.000 2.306 60 Q HA 0.234 4.570 4.340 -0.008 0.000 0.241 60 Q C 0.086 176.120 176.000 0.056 0.000 0.948 60 Q CA -0.063 55.702 55.803 -0.063 0.000 0.886 60 Q CB 1.467 30.129 28.738 -0.127 0.000 1.227 60 Q HN 0.230 nan 8.270 nan 0.000 0.457 61 G N 0.921 109.765 108.800 0.074 0.000 2.356 61 G HA2 0.359 4.315 3.960 -0.008 0.000 0.298 61 G HA3 0.359 4.315 3.960 -0.008 0.000 0.298 61 G C -1.116 173.884 174.900 0.166 0.000 1.145 61 G CA -0.376 44.773 45.100 0.082 0.000 0.850 61 G HN 0.426 nan 8.290 nan 0.000 0.487 62 F N 2.348 122.218 119.950 -0.133 0.000 2.438 62 F HA 0.324 4.846 4.527 -0.009 0.000 0.356 62 F C 0.046 175.733 175.800 -0.189 0.000 1.099 62 F CA -1.446 56.294 58.000 -0.433 0.000 1.185 62 F CB 1.557 40.039 39.000 -0.864 0.000 1.115 62 F HN 0.324 nan 8.300 nan 0.000 0.526 63 D N 6.790 126.700 120.400 -0.817 0.000 2.422 63 D HA 0.118 4.753 4.640 -0.008 0.000 0.227 63 D C -0.895 174.836 176.300 -0.947 0.000 1.190 63 D CA -0.306 53.322 54.000 -0.620 0.000 0.905 63 D CB 0.147 40.761 40.800 -0.310 0.000 1.034 63 D HN 0.519 nan 8.370 nan 0.000 0.507 64 L N 4.090 124.947 121.223 -0.610 0.000 2.369 64 L HA 0.240 4.575 4.340 -0.008 0.000 0.279 64 L C 0.631 177.505 176.870 0.007 0.000 1.108 64 L CA 0.667 55.364 54.840 -0.240 0.000 0.852 64 L CB 0.557 42.689 42.059 0.122 0.000 1.169 64 L HN 0.318 nan 8.230 nan 0.000 0.452 65 K N 1.855 122.291 120.400 0.059 0.000 2.485 65 K HA 0.303 4.619 4.320 -0.008 0.000 0.200 65 K C -0.229 176.483 176.600 0.188 0.000 1.344 65 K CA -0.180 56.175 56.287 0.114 0.000 0.948 65 K CB 0.386 32.919 32.500 0.055 0.000 1.454 65 K HN 0.524 nan 8.250 nan 0.000 0.502 66 D N 0.182 120.716 120.400 0.223 0.000 2.616 66 D HA 0.283 4.919 4.640 -0.008 0.000 0.260 66 D C -0.223 176.278 176.300 0.335 0.000 1.158 66 D CA -0.541 53.594 54.000 0.225 0.000 1.085 66 D CB 0.809 41.717 40.800 0.180 0.000 1.222 66 D HN -0.163 nan 8.370 nan 0.000 0.626 67 S N -0.545 115.281 115.700 0.210 0.000 2.580 67 S HA 0.469 4.934 4.470 -0.008 0.000 0.266 67 S C -0.139 174.655 174.600 0.325 0.000 1.354 67 S CA -0.212 58.088 58.200 0.167 0.000 1.008 67 S CB -0.050 63.142 63.200 -0.014 0.000 0.898 67 S HN 0.441 nan 8.310 nan 0.000 0.555 68 F N -1.967 118.030 119.950 0.079 0.000 2.693 68 F HA 0.695 5.218 4.527 -0.006 0.000 0.309 68 F C -0.993 174.667 175.800 -0.232 0.000 1.129 68 F CA -0.769 57.163 58.000 -0.114 0.000 0.948 68 F CB 1.219 40.098 39.000 -0.202 0.000 1.315 68 F HN 0.365 nan 8.300 nan 0.000 0.447 69 T N 3.844 118.289 114.554 -0.182 0.000 2.861 69 T HA 0.599 4.944 4.350 -0.008 0.000 0.287 69 T C -1.323 173.253 174.700 -0.207 0.000 1.003 69 T CA -0.516 61.456 62.100 -0.213 0.000 0.977 69 T CB 1.380 70.135 68.868 -0.188 0.000 0.996 69 T HN 0.840 nan 8.240 nan 0.000 0.448 70 M N 3.370 122.887 119.600 -0.138 0.000 2.106 70 M HA 0.448 4.923 4.480 -0.008 0.000 0.288 70 M C -1.281 174.981 176.300 -0.064 0.000 0.941 70 M CA -0.449 54.778 55.300 -0.122 0.000 0.934 70 M CB 1.269 33.880 32.600 0.018 0.000 1.551 70 M HN 0.494 nan 8.290 nan 0.000 0.437 71 E N 3.455 123.609 120.200 -0.076 0.000 2.145 71 E HA 0.333 4.678 4.350 -0.008 0.000 0.270 71 E C -1.931 174.584 176.600 -0.142 0.000 0.906 71 E CA -0.339 56.038 56.400 -0.039 0.000 0.761 71 E CB 1.604 31.340 29.700 0.061 0.000 1.116 71 E HN 0.592 nan 8.360 nan 0.000 0.408 72 W N 1.441 122.720 121.300 -0.035 0.000 2.551 72 W HA 0.373 5.028 4.660 -0.008 0.000 0.330 72 W C -0.243 176.314 176.519 0.064 0.000 1.063 72 W CA -0.431 56.898 57.345 -0.026 0.000 1.222 72 W CB 2.158 31.433 29.460 -0.308 0.000 1.349 72 W HN 0.226 nan 8.180 nan 0.000 0.536 73 T N 4.373 119.204 114.554 0.463 0.000 2.840 73 T HA 0.566 4.911 4.350 -0.008 0.000 0.287 73 T C -1.196 173.860 174.700 0.592 0.000 0.991 73 T CA -0.431 61.916 62.100 0.412 0.000 0.964 73 T CB 0.352 69.376 68.868 0.259 0.000 0.954 73 T HN 0.285 nan 8.240 nan 0.000 0.438 74 F N 1.393 121.546 119.950 0.338 0.000 2.685 74 F HA 0.889 5.411 4.527 -0.009 0.000 0.315 74 F C -1.044 174.982 175.800 0.377 0.000 1.126 74 F CA -1.408 56.827 58.000 0.392 0.000 0.950 74 F CB 1.716 40.935 39.000 0.365 0.000 1.360 74 F HN 0.546 nan 8.300 nan 0.000 0.469 75 R N 1.013 121.615 120.500 0.170 0.000 2.734 75 R HA 0.656 4.992 4.340 -0.008 0.000 0.271 75 R C -1.990 174.476 176.300 0.276 0.000 1.021 75 R CA -0.732 55.381 56.100 0.022 0.000 0.893 75 R CB 2.227 32.666 30.300 0.232 0.000 1.244 75 R HN 0.971 nan 8.270 nan 0.000 0.464 76 S N 1.545 117.365 115.700 0.200 0.000 2.500 76 S HA 0.729 5.195 4.470 -0.008 0.000 0.301 76 S C -1.199 173.419 174.600 0.030 0.000 1.092 76 S CA -0.440 57.838 58.200 0.130 0.000 1.030 76 S CB 1.381 64.741 63.200 0.265 0.000 1.031 76 S HN 0.477 nan 8.310 nan 0.000 0.483 77 V N 1.140 121.035 119.914 -0.032 0.000 3.049 77 V HA 0.953 5.068 4.120 -0.008 0.000 0.309 77 V C 0.837 176.917 176.094 -0.022 0.000 1.148 77 V CA -0.311 61.982 62.300 -0.013 0.000 0.990 77 V CB 0.764 32.599 31.823 0.019 0.000 1.039 77 V HN 1.618 nan 8.190 nan 0.000 0.430 78 G N 0.311 109.115 108.800 0.007 0.000 2.144 78 G HA2 -0.185 3.771 3.960 -0.008 0.000 0.218 78 G HA3 -0.185 3.771 3.960 -0.008 0.000 0.218 78 G C -0.668 174.308 174.900 0.127 0.000 0.988 78 G CA 0.639 45.762 45.100 0.038 0.000 0.659 78 G HN 2.133 nan 8.290 nan 0.000 0.522 79 Y N -0.367 119.892 120.300 -0.069 0.000 2.393 79 Y HA 0.520 5.065 4.550 -0.008 0.000 0.320 79 Y C -1.056 174.801 175.900 -0.071 0.000 1.241 79 Y CA -0.290 57.774 58.100 -0.061 0.000 1.122 79 Y CB 1.351 39.778 38.460 -0.055 0.000 1.322 79 Y HN 0.476 nan 8.280 nan 0.000 0.441 80 S N 3.902 119.206 115.700 -0.659 0.000 2.596 80 S HA 0.894 5.359 4.470 -0.008 0.000 0.318 80 S C -0.427 173.769 174.600 -0.673 0.000 1.097 80 S CA 0.436 58.351 58.200 -0.476 0.000 1.080 80 S CB 0.653 63.666 63.200 -0.312 0.000 0.991 80 S HN 1.600 nan 8.310 nan 0.000 0.471 81 G N 2.991 111.609 108.800 -0.305 0.000 2.353 81 G HA2 0.121 4.076 3.960 -0.008 0.000 0.308 81 G HA3 0.121 4.076 3.960 -0.008 0.000 0.308 81 G C -1.534 173.470 174.900 0.173 0.000 1.418 81 G CA -0.981 44.062 45.100 -0.095 0.000 0.966 81 G HN 0.714 nan 8.290 nan 0.000 0.638 82 Q N -0.266 119.620 119.800 0.143 0.000 2.332 82 Q HA 0.561 4.896 4.340 -0.008 0.000 0.263 82 Q C 0.439 176.558 176.000 0.198 0.000 0.979 82 Q CA 0.639 56.533 55.803 0.152 0.000 0.885 82 Q CB 0.715 29.508 28.738 0.091 0.000 1.218 82 Q HN 1.093 nan 8.270 nan 0.000 0.405 83 T N -0.541 114.125 114.554 0.186 0.000 2.821 83 T HA 0.219 4.564 4.350 -0.008 0.000 0.306 83 T C -0.365 174.436 174.700 0.167 0.000 1.313 83 T CA -0.510 61.679 62.100 0.149 0.000 1.012 83 T CB 1.075 70.012 68.868 0.114 0.000 1.298 83 T HN 0.653 nan 8.240 nan 0.000 0.502 84 D N -0.061 120.418 120.400 0.131 0.000 2.325 84 D HA 0.273 4.908 4.640 -0.008 0.000 0.225 84 D C 1.115 177.514 176.300 0.164 0.000 1.096 84 D CA -0.204 53.884 54.000 0.146 0.000 0.844 84 D CB -0.337 40.512 40.800 0.082 0.000 0.925 84 D HN 0.812 nan 8.370 nan 0.000 0.513 85 G N -0.803 108.123 108.800 0.210 0.000 2.570 85 G HA2 0.544 4.500 3.960 -0.008 0.000 0.276 85 G HA3 0.544 4.500 3.960 -0.008 0.000 0.276 85 G C 0.322 175.465 174.900 0.405 0.000 1.346 85 G CA -0.144 45.123 45.100 0.278 0.000 1.034 85 G HN 0.697 nan 8.290 nan 0.000 0.512 86 G N -1.870 107.127 108.800 0.329 0.000 2.352 86 G HA2 0.392 4.348 3.960 -0.008 0.000 0.305 86 G HA3 0.392 4.348 3.960 -0.008 0.000 0.305 86 G C -1.492 173.062 174.900 -0.576 0.000 1.537 86 G CA -0.324 44.752 45.100 -0.040 0.000 0.959 86 G HN 1.079 nan 8.290 nan 0.000 0.668 87 I N 0.757 120.727 120.570 -1.000 0.000 2.474 87 I HA 0.808 4.973 4.170 -0.008 0.000 0.294 87 I C 0.004 175.439 176.117 -1.137 0.000 1.005 87 I CA -0.714 59.872 61.300 -1.190 0.000 1.113 87 I CB 1.947 39.069 38.000 -1.463 0.000 1.289 87 I HN 0.979 nan 8.210 nan 0.000 0.436 88 S N 6.024 121.000 115.700 -1.206 0.000 2.547 88 S HA 0.651 5.117 4.470 -0.008 0.000 0.281 88 S C -1.158 172.506 174.600 -1.559 0.000 1.118 88 S CA -0.646 56.799 58.200 -1.259 0.000 0.947 88 S CB 1.264 63.779 63.200 -1.142 0.000 1.053 88 S HN 0.462 nan 8.310 nan 0.000 0.482 89 F N 1.122 120.427 119.950 -1.076 0.000 2.469 89 F HA 0.699 5.222 4.527 -0.007 0.000 0.332 89 F C -0.596 174.800 175.800 -0.672 0.000 1.103 89 F CA -0.720 56.735 58.000 -0.908 0.000 0.979 89 F CB 1.355 39.862 39.000 -0.823 0.000 1.137 89 F HN 0.607 nan 8.300 nan 0.000 0.463 90 W N 3.361 124.662 121.300 0.001 0.000 2.785 90 W HA 0.571 5.227 4.660 -0.008 0.000 0.333 90 W C -1.317 175.415 176.519 0.355 0.000 1.062 90 W CA -0.779 56.632 57.345 0.111 0.000 1.233 90 W CB 1.739 31.238 29.460 0.064 0.000 1.413 90 W HN 0.292 nan 8.180 nan 0.000 0.489 91 F N 4.845 125.066 119.950 0.451 0.000 2.931 91 F HA 0.502 5.025 4.527 -0.007 0.000 0.375 91 F C -0.939 175.114 175.800 0.422 0.000 1.243 91 F CA -1.085 57.108 58.000 0.322 0.000 1.206 91 F CB 0.356 39.420 39.000 0.107 0.000 1.643 91 F HN 0.125 nan 8.300 nan 0.000 0.593 92 V N 1.480 121.583 119.914 0.314 0.000 2.823 92 V HA 0.577 4.693 4.120 -0.008 0.000 0.312 92 V C -0.659 175.480 176.094 0.074 0.000 1.072 92 V CA -0.779 61.729 62.300 0.347 0.000 0.937 92 V CB 1.796 33.861 31.823 0.402 0.000 1.013 92 V HN 0.579 nan 8.190 nan 0.000 0.430 93 Q N 2.083 121.817 119.800 -0.109 0.000 2.286 93 Q HA 0.458 4.793 4.340 -0.008 0.000 0.257 93 Q C -1.228 174.623 176.000 -0.248 0.000 0.941 93 Q CA 0.168 55.678 55.803 -0.487 0.000 0.912 93 Q CB 0.939 29.311 28.738 -0.610 0.000 1.192 93 Q HN 0.960 nan 8.270 nan 0.000 0.410 94 D N -0.010 120.230 120.400 -0.266 0.000 2.766 94 D HA -0.019 4.616 4.640 -0.008 0.000 0.244 94 D C -0.197 175.991 176.300 -0.187 0.000 1.198 94 D CA -0.124 53.758 54.000 -0.198 0.000 0.739 94 D CB 1.364 42.046 40.800 -0.196 0.000 1.379 94 D HN 0.490 nan 8.370 nan 0.000 0.437 95 S N 1.029 116.634 115.700 -0.157 0.000 2.603 95 S HA 0.122 4.587 4.470 -0.008 0.000 0.220 95 S C 0.670 175.190 174.600 -0.132 0.000 0.967 95 S CA 0.239 58.359 58.200 -0.134 0.000 0.920 95 S CB -0.397 62.736 63.200 -0.111 0.000 0.773 95 S HN 0.545 nan 8.310 nan 0.000 0.529 96 N N -0.177 118.425 118.700 -0.163 0.000 3.378 96 N HA 0.284 5.019 4.740 -0.008 0.000 0.294 96 N C -1.306 174.043 175.510 -0.268 0.000 1.544 96 N CA -1.033 51.910 53.050 -0.178 0.000 0.872 96 N CB 0.359 38.751 38.487 -0.158 0.000 1.670 96 N HN 0.073 nan 8.380 nan 0.000 0.551 97 I N 1.359 121.741 120.570 -0.314 0.000 2.662 97 I HA 0.053 4.218 4.170 -0.008 0.000 0.285 97 I C -2.013 173.732 176.117 -0.620 0.000 1.161 97 I CA -0.967 59.994 61.300 -0.565 0.000 1.415 97 I CB -0.079 37.623 38.000 -0.495 0.000 1.385 97 I HN 0.245 nan 8.210 nan 0.000 0.552 98 P HA 0.006 nan 4.420 nan 0.000 0.261 98 P C 0.250 177.271 177.300 -0.464 0.000 1.183 98 P CA 0.225 62.969 63.100 -0.595 0.000 0.761 98 P CB 0.437 31.713 31.700 -0.706 0.000 0.785 99 R N 1.513 121.838 120.500 -0.291 0.000 2.153 99 R HA -0.029 4.306 4.340 -0.008 0.000 0.218 99 R C 0.445 176.651 176.300 -0.157 0.000 1.072 99 R CA 0.570 56.549 56.100 -0.202 0.000 0.990 99 R CB -0.071 30.140 30.300 -0.147 0.000 0.889 99 R HN 0.582 nan 8.270 nan 0.000 0.452 100 D N 0.668 120.974 120.400 -0.157 0.000 2.350 100 D HA 0.012 4.647 4.640 -0.008 0.000 0.249 100 D C 0.272 176.519 176.300 -0.089 0.000 1.119 100 D CA 0.243 54.183 54.000 -0.100 0.000 0.886 100 D CB 0.719 41.474 40.800 -0.074 0.000 1.195 100 D HN -0.227 nan 8.370 nan 0.000 0.437 101 K N 2.772 123.151 120.400 -0.036 0.000 2.592 101 K HA 0.073 4.389 4.320 -0.008 0.000 0.203 101 K C 0.416 177.033 176.600 0.029 0.000 1.070 101 K CA 0.013 56.302 56.287 0.003 0.000 1.062 101 K CB 0.748 33.254 32.500 0.010 0.000 0.814 101 K HN 0.560 nan 8.250 nan 0.000 0.502 102 Q N 0.220 120.037 119.800 0.029 0.000 2.425 102 Q HA 0.078 4.413 4.340 -0.008 0.000 0.204 102 Q C -0.084 175.941 176.000 0.042 0.000 0.933 102 Q CA 0.351 56.169 55.803 0.026 0.000 0.939 102 Q CB 0.307 29.058 28.738 0.022 0.000 1.044 102 Q HN -0.002 nan 8.270 nan 0.000 0.513 103 L N -0.427 120.869 121.223 0.122 0.000 2.384 103 L HA 0.209 4.545 4.340 -0.008 0.000 0.261 103 L C -1.343 175.747 176.870 0.366 0.000 1.024 103 L CA -0.533 54.435 54.840 0.213 0.000 0.899 103 L CB 0.092 42.371 42.059 0.366 0.000 1.243 103 L HN 0.158 nan 8.230 nan 0.000 0.449 104 Y N 3.424 123.787 120.300 0.104 0.000 3.477 104 Y HA -0.283 4.263 4.550 -0.007 0.000 0.216 104 Y C 1.327 177.285 175.900 0.096 0.000 1.296 104 Y CA 0.891 59.023 58.100 0.053 0.000 1.535 104 Y CB -1.964 36.474 38.460 -0.038 0.000 1.482 104 Y HN 0.916 nan 8.280 nan 0.000 0.597 105 N N -1.545 117.246 118.700 0.152 0.000 2.753 105 N HA -0.171 4.564 4.740 -0.008 0.000 0.251 105 N C 0.226 175.851 175.510 0.191 0.000 1.097 105 N CA 1.599 54.733 53.050 0.139 0.000 0.786 105 N CB -0.848 37.707 38.487 0.113 0.000 1.137 105 N HN 0.965 nan 8.380 nan 0.000 0.566 106 G N -1.409 107.538 108.800 0.245 0.000 3.015 106 G HA2 0.676 4.631 3.960 -0.008 0.000 0.281 106 G HA3 0.676 4.631 3.960 -0.008 0.000 0.281 106 G C -3.145 171.678 174.900 -0.129 0.000 1.386 106 G CA -0.945 44.172 45.100 0.028 0.000 0.959 106 G HN 0.093 nan 8.290 nan 0.000 0.522 107 P HA 0.097 nan 4.420 nan 0.000 0.275 107 P C 0.893 178.256 177.300 0.105 0.000 1.276 107 P CA -0.058 62.924 63.100 -0.197 0.000 0.782 107 P CB 1.603 33.135 31.700 -0.280 0.000 0.851 108 V N 3.895 123.904 119.914 0.159 0.000 2.759 108 V HA -0.174 3.941 4.120 -0.008 0.000 0.256 108 V C 1.172 177.402 176.094 0.227 0.000 1.080 108 V CA 1.994 64.440 62.300 0.243 0.000 1.101 108 V CB -1.102 30.803 31.823 0.137 0.000 0.698 108 V HN 0.617 nan 8.190 nan 0.000 0.477 109 N N -0.226 118.559 118.700 0.142 0.000 3.025 109 N HA 0.203 4.939 4.740 -0.008 0.000 0.315 109 N C -0.300 175.259 175.510 0.082 0.000 1.511 109 N CA -0.732 52.357 53.050 0.064 0.000 1.097 109 N CB 0.074 38.569 38.487 0.013 0.000 1.395 109 N HN 0.617 nan 8.380 nan 0.000 0.511 110 Y N -1.345 119.005 120.300 0.083 0.000 2.374 110 Y HA 0.576 5.121 4.550 -0.008 0.000 0.322 110 Y C -0.471 175.507 175.900 0.131 0.000 1.275 110 Y CA -1.349 56.816 58.100 0.108 0.000 1.307 110 Y CB 1.011 39.615 38.460 0.241 0.000 1.282 110 Y HN 0.026 nan 8.280 nan 0.000 0.509 111 D N 0.640 121.186 120.400 0.245 0.000 2.375 111 D HA 0.520 5.155 4.640 -0.008 0.000 0.259 111 D C 0.023 176.552 176.300 0.381 0.000 1.235 111 D CA 0.363 54.462 54.000 0.166 0.000 0.924 111 D CB 0.641 41.477 40.800 0.059 0.000 1.143 111 D HN 1.115 nan 8.370 nan 0.000 0.529 112 G N 1.655 110.789 108.800 0.557 0.000 2.480 112 G HA2 0.211 4.167 3.960 -0.008 0.000 0.109 112 G HA3 0.211 4.167 3.960 -0.008 0.000 0.109 112 G C -1.858 173.572 174.900 0.883 0.000 1.172 112 G CA -0.394 45.179 45.100 0.789 0.000 1.091 112 G HN 0.526 nan 8.290 nan 0.000 0.464 113 L N 1.103 122.823 121.223 0.828 0.000 2.376 113 L HA 0.769 5.105 4.340 -0.008 0.000 0.275 113 L C -0.217 176.850 176.870 0.329 0.000 0.987 113 L CA -0.491 54.747 54.840 0.663 0.000 0.828 113 L CB 1.888 44.381 42.059 0.723 0.000 1.249 113 L HN 0.763 nan 8.230 nan 0.000 0.409 114 Q N 4.975 124.820 119.800 0.075 0.000 2.316 114 Q HA 0.554 4.890 4.340 -0.008 0.000 0.264 114 Q C -1.855 174.027 176.000 -0.197 0.000 0.987 114 Q CA -0.692 54.890 55.803 -0.368 0.000 0.852 114 Q CB 1.609 29.918 28.738 -0.715 0.000 1.287 114 Q HN 0.769 nan 8.270 nan 0.000 0.448 115 L N 5.086 126.132 121.223 -0.295 0.000 2.319 115 L HA 0.411 4.746 4.340 -0.008 0.000 0.281 115 L C -0.964 175.704 176.870 -0.337 0.000 1.005 115 L CA -0.848 53.890 54.840 -0.171 0.000 0.828 115 L CB 1.550 43.589 42.059 -0.033 0.000 1.227 115 L HN 0.529 nan 8.230 nan 0.000 0.415 116 L N 5.318 126.335 121.223 -0.345 0.000 2.287 116 L HA 0.529 4.864 4.340 -0.008 0.000 0.287 116 L C -0.672 175.979 176.870 -0.364 0.000 1.022 116 L CA -0.261 54.283 54.840 -0.493 0.000 0.814 116 L CB 1.793 43.529 42.059 -0.538 0.000 1.217 116 L HN 0.225 nan 8.230 nan 0.000 0.420 117 V N 6.307 125.940 119.914 -0.468 0.000 2.318 117 V HA 0.538 4.653 4.120 -0.008 0.000 0.271 117 V C -0.317 175.482 176.094 -0.492 0.000 1.030 117 V CA -0.355 61.667 62.300 -0.463 0.000 0.844 117 V CB 0.746 32.242 31.823 -0.544 0.000 1.015 117 V HN 0.930 nan 8.190 nan 0.000 0.460 118 D N 4.224 124.488 120.400 -0.226 0.000 2.825 118 D HA 0.278 4.913 4.640 -0.008 0.000 0.327 118 D C -0.473 176.014 176.300 0.311 0.000 1.277 118 D CA -0.577 53.466 54.000 0.073 0.000 0.950 118 D CB 1.845 42.709 40.800 0.106 0.000 1.438 118 D HN 0.383 nan 8.370 nan 0.000 0.526 119 N N -0.895 118.013 118.700 0.347 0.000 2.390 119 N HA 0.068 4.803 4.740 -0.008 0.000 0.259 119 N C -0.498 175.084 175.510 0.120 0.000 1.395 119 N CA -0.351 52.846 53.050 0.246 0.000 0.852 119 N CB -0.512 38.134 38.487 0.266 0.000 1.371 119 N HN 0.249 nan 8.380 nan 0.000 0.491 120 N N -0.071 118.702 118.700 0.120 0.000 2.270 120 N HA 0.243 4.978 4.740 -0.008 0.000 0.198 120 N C 0.403 175.778 175.510 -0.224 0.000 1.117 120 N CA 0.121 53.212 53.050 0.067 0.000 0.845 120 N CB 0.383 39.007 38.487 0.230 0.000 0.980 120 N HN 0.433 nan 8.380 nan 0.000 0.486 121 G N -0.233 108.219 108.800 -0.580 0.000 2.568 121 G HA2 0.315 4.270 3.960 -0.008 0.000 0.293 121 G HA3 0.315 4.270 3.960 -0.008 0.000 0.293 121 G C -1.546 173.045 174.900 -0.515 0.000 1.347 121 G CA -0.862 43.477 45.100 -1.269 0.000 1.039 121 G HN 0.035 nan 8.290 nan 0.000 0.523 122 P HA 0.042 nan 4.420 nan 0.000 0.223 122 P C 1.306 178.544 177.300 -0.104 0.000 1.151 122 P CA 0.779 63.780 63.100 -0.165 0.000 0.787 122 P CB 0.164 31.808 31.700 -0.093 0.000 0.788 123 L N -2.664 118.495 121.223 -0.106 0.000 2.640 123 L HA 0.363 4.698 4.340 -0.008 0.000 0.230 123 L C 1.340 178.193 176.870 -0.027 0.000 1.123 123 L CA 0.111 54.923 54.840 -0.046 0.000 0.900 123 L CB -0.761 41.285 42.059 -0.022 0.000 1.146 123 L HN 0.065 nan 8.230 nan 0.000 0.484 124 G N 0.979 109.753 108.800 -0.043 0.000 2.553 124 G HA2 -0.237 3.718 3.960 -0.008 0.000 0.242 124 G HA3 -0.237 3.718 3.960 -0.008 0.000 0.242 124 G C -2.541 172.395 174.900 0.060 0.000 1.277 124 G CA -0.897 44.204 45.100 0.002 0.000 0.910 124 G HN 0.102 nan 8.290 nan 0.000 0.576 125 P HA 0.313 nan 4.420 nan 0.000 0.258 125 P C 0.354 177.782 177.300 0.213 0.000 1.187 125 P CA 1.397 64.649 63.100 0.252 0.000 0.767 125 P CB 0.392 32.199 31.700 0.179 0.000 0.770 126 T N 1.160 115.837 114.554 0.205 0.000 2.865 126 T HA 0.655 5.001 4.350 -0.008 0.000 0.294 126 T C -1.066 173.678 174.700 0.074 0.000 1.119 126 T CA -1.004 61.171 62.100 0.125 0.000 1.007 126 T CB 1.274 70.191 68.868 0.082 0.000 1.225 126 T HN 0.243 nan 8.240 nan 0.000 0.515 127 L N 1.147 122.411 121.223 0.068 0.000 2.372 127 L HA 0.682 5.017 4.340 -0.008 0.000 0.274 127 L C -0.713 176.216 176.870 0.097 0.000 0.988 127 L CA -0.792 54.068 54.840 0.033 0.000 0.833 127 L CB 1.225 43.305 42.059 0.036 0.000 1.236 127 L HN 0.757 nan 8.230 nan 0.000 0.410 128 R N 3.142 123.647 120.500 0.008 0.000 2.892 128 R HA 0.750 5.085 4.340 -0.008 0.000 0.265 128 R C -0.387 175.790 176.300 -0.205 0.000 1.025 128 R CA -0.963 55.079 56.100 -0.097 0.000 0.982 128 R CB 1.708 31.935 30.300 -0.121 0.000 1.185 128 R HN 0.670 nan 8.270 nan 0.000 0.484 129 G N 0.540 108.961 108.800 -0.632 0.000 2.416 129 G HA2 0.470 4.425 3.960 -0.008 0.000 0.329 129 G HA3 0.470 4.425 3.960 -0.008 0.000 0.329 129 G C -0.988 173.546 174.900 -0.610 0.000 1.173 129 G CA -0.389 44.165 45.100 -0.910 0.000 0.929 129 G HN 0.235 nan 8.290 nan 0.000 0.475 130 Q N 1.297 121.110 119.800 0.022 0.000 2.271 130 Q HA 0.400 4.735 4.340 -0.008 0.000 0.268 130 Q C -1.140 175.207 176.000 0.578 0.000 1.021 130 Q CA -0.469 55.493 55.803 0.265 0.000 0.802 130 Q CB 2.769 31.608 28.738 0.169 0.000 1.282 130 Q HN 0.477 nan 8.270 nan 0.000 0.431 131 L N 1.948 123.481 121.223 0.515 0.000 2.346 131 L HA 0.620 4.956 4.340 -0.008 0.000 0.274 131 L C -0.242 176.702 176.870 0.123 0.000 1.007 131 L CA -0.667 54.400 54.840 0.379 0.000 0.818 131 L CB 1.888 44.056 42.059 0.180 0.000 1.284 131 L HN 0.564 nan 8.230 nan 0.000 0.424 132 N N -0.579 118.028 118.700 -0.155 0.000 2.774 132 N HA 0.365 5.100 4.740 -0.008 0.000 0.264 132 N C -0.935 174.463 175.510 -0.187 0.000 1.415 132 N CA -0.548 52.291 53.050 -0.352 0.000 0.815 132 N CB 1.813 39.791 38.487 -0.848 0.000 1.514 132 N HN 0.626 nan 8.380 nan 0.000 0.523 133 D N -1.057 119.264 120.400 -0.133 0.000 2.469 133 D HA 0.284 4.920 4.640 -0.008 0.000 0.213 133 D C 0.987 177.261 176.300 -0.043 0.000 1.135 133 D CA 0.294 54.267 54.000 -0.045 0.000 0.834 133 D CB 0.244 41.031 40.800 -0.021 0.000 1.009 133 D HN 0.801 nan 8.370 nan 0.000 0.507 134 G N 0.407 109.159 108.800 -0.079 0.000 2.241 134 G HA2 -0.415 3.541 3.960 -0.008 0.000 0.244 134 G HA3 -0.415 3.541 3.960 -0.008 0.000 0.244 134 G C 1.147 176.020 174.900 -0.045 0.000 0.998 134 G CA 0.439 45.508 45.100 -0.052 0.000 0.621 134 G HN 0.378 nan 8.290 nan 0.000 0.519 135 Q N 0.035 119.809 119.800 -0.043 0.000 2.020 135 Q HA 0.112 4.447 4.340 -0.008 0.000 0.198 135 Q C 0.822 176.804 176.000 -0.030 0.000 0.974 135 Q CA 1.335 57.118 55.803 -0.032 0.000 0.829 135 Q CB 0.045 28.767 28.738 -0.026 0.000 0.894 135 Q HN 0.521 nan 8.270 nan 0.000 0.433 136 K N 0.691 121.070 120.400 -0.035 0.000 2.427 136 K HA 0.373 4.689 4.320 -0.008 0.000 0.252 136 K C -2.622 173.959 176.600 -0.031 0.000 0.931 136 K CA -2.071 54.200 56.287 -0.026 0.000 0.793 136 K CB 1.998 34.487 32.500 -0.018 0.000 1.211 136 K HN -0.068 nan 8.250 nan 0.000 0.426 137 P HA -0.025 nan 4.420 nan 0.000 0.270 137 P C -0.200 177.106 177.300 0.011 0.000 1.223 137 P CA -0.516 62.587 63.100 0.005 0.000 0.785 137 P CB 0.491 32.205 31.700 0.024 0.000 0.923 138 V N -1.896 118.043 119.914 0.041 0.000 2.834 138 V HA 0.297 4.412 4.120 -0.008 0.000 0.301 138 V C 0.321 176.445 176.094 0.051 0.000 1.066 138 V CA -0.639 61.690 62.300 0.049 0.000 1.052 138 V CB 0.742 32.627 31.823 0.103 0.000 1.021 138 V HN 0.434 nan 8.190 nan 0.000 0.480 139 D N 2.600 123.021 120.400 0.035 0.000 2.352 139 D HA 0.189 4.825 4.640 -0.008 0.000 0.245 139 D C 0.926 177.239 176.300 0.022 0.000 1.224 139 D CA 0.029 54.044 54.000 0.025 0.000 0.879 139 D CB 1.263 42.074 40.800 0.018 0.000 1.057 139 D HN 0.689 nan 8.370 nan 0.000 0.491 140 K N 1.127 121.541 120.400 0.023 0.000 2.147 140 K HA -0.122 4.193 4.320 -0.008 0.000 0.205 140 K C 1.928 178.512 176.600 -0.027 0.000 1.049 140 K CA 1.474 57.767 56.287 0.009 0.000 0.936 140 K CB -0.050 32.457 32.500 0.011 0.000 0.722 140 K HN 0.506 nan 8.250 nan 0.000 0.446 141 T N -0.695 113.857 114.554 -0.003 0.000 3.077 141 T HA -0.073 4.272 4.350 -0.008 0.000 0.269 141 T C 1.325 176.030 174.700 0.008 0.000 1.146 141 T CA 0.939 63.045 62.100 0.011 0.000 1.091 141 T CB -0.051 68.833 68.868 0.027 0.000 0.892 141 T HN 0.115 nan 8.240 nan 0.000 0.533 142 K N -0.491 119.900 120.400 -0.014 0.000 2.414 142 K HA 0.381 4.697 4.320 -0.008 0.000 0.204 142 K C 1.298 177.864 176.600 -0.057 0.000 1.026 142 K CA -0.255 56.029 56.287 -0.006 0.000 1.108 142 K CB 0.124 32.631 32.500 0.013 0.000 0.855 142 K HN 0.206 nan 8.250 nan 0.000 0.517 143 I N 0.646 121.107 120.570 -0.182 0.000 2.194 143 I HA -0.337 3.828 4.170 -0.008 0.000 0.246 143 I C 1.426 177.393 176.117 -0.250 0.000 1.093 143 I CA 1.877 63.011 61.300 -0.276 0.000 1.355 143 I CB 0.073 37.799 38.000 -0.457 0.000 1.046 143 I HN 0.174 nan 8.210 nan 0.000 0.413 144 Y N -0.184 120.135 120.300 0.031 0.000 2.365 144 Y HA -0.083 4.462 4.550 -0.008 0.000 0.293 144 Y C 2.287 178.189 175.900 0.003 0.000 1.119 144 Y CA 0.727 58.833 58.100 0.010 0.000 1.203 144 Y CB -0.800 37.673 38.460 0.022 0.000 1.026 144 Y HN 0.195 nan 8.280 nan 0.000 0.549 145 D N -0.233 120.244 120.400 0.129 0.000 2.277 145 D HA -0.094 4.541 4.640 -0.008 0.000 0.208 145 D C 1.068 177.395 176.300 0.046 0.000 0.962 145 D CA 0.962 55.009 54.000 0.079 0.000 0.865 145 D CB 0.010 40.850 40.800 0.067 0.000 0.939 145 D HN 0.504 nan 8.370 nan 0.000 0.510 146 Q N 0.225 120.042 119.800 0.029 0.000 2.179 146 Q HA 0.133 4.468 4.340 -0.008 0.000 0.213 146 Q C -0.133 175.880 176.000 0.022 0.000 0.833 146 Q CA -0.141 55.679 55.803 0.029 0.000 0.990 146 Q CB 1.025 29.781 28.738 0.031 0.000 1.132 146 Q HN -0.032 nan 8.270 nan 0.000 0.493 147 S N 1.090 116.774 115.700 -0.027 0.000 2.564 147 S HA 0.047 4.512 4.470 -0.008 0.000 0.278 147 S C 0.623 175.146 174.600 -0.128 0.000 1.333 147 S CA -0.429 57.688 58.200 -0.138 0.000 1.048 147 S CB 0.184 63.263 63.200 -0.202 0.000 0.900 147 S HN 0.404 nan 8.310 nan 0.000 0.505 148 F N -0.041 119.837 119.950 -0.119 0.000 2.811 148 F HA 0.651 5.173 4.527 -0.009 0.000 0.301 148 F C 0.538 176.198 175.800 -0.232 0.000 1.151 148 F CA -0.173 57.744 58.000 -0.138 0.000 1.412 148 F CB -0.315 38.617 39.000 -0.113 0.000 1.113 148 F HN 0.634 nan 8.300 nan 0.000 0.579 149 A N 0.094 122.511 122.820 -0.670 0.000 2.594 149 A HA 0.577 4.892 4.320 -0.008 0.000 0.301 149 A C -0.633 176.464 177.584 -0.812 0.000 1.022 149 A CA -0.224 51.373 52.037 -0.732 0.000 0.738 149 A CB 0.055 18.436 19.000 -1.031 0.000 1.263 149 A HN 0.735 nan 8.150 nan 0.000 0.409 150 S N -0.738 114.763 115.700 -0.332 0.000 2.643 150 S HA 0.900 5.365 4.470 -0.008 0.000 0.270 150 S C -0.403 174.280 174.600 0.138 0.000 1.166 150 S CA -0.322 57.836 58.200 -0.070 0.000 0.815 150 S CB 1.057 64.215 63.200 -0.070 0.000 1.139 150 S HN 2.680 nan 8.310 nan 0.000 0.472 151 c N 0.238 118.932 118.600 0.155 0.000 3.171 151 c HA 0.681 5.247 4.570 -0.008 0.000 0.336 151 c C -0.691 173.456 174.090 0.095 0.000 1.198 151 c CA -1.137 55.268 56.329 0.126 0.000 1.319 151 c CB -0.439 42.157 42.510 0.143 0.000 1.682 151 c HN 1.080 nan 8.230 nan 0.000 0.497 152 L N 2.618 123.886 121.223 0.074 0.000 2.514 152 L HA 0.321 4.656 4.340 -0.008 0.000 0.280 152 L C 0.432 177.356 176.870 0.090 0.000 1.223 152 L CA 0.786 55.670 54.840 0.073 0.000 0.864 152 L CB 0.423 42.514 42.059 0.052 0.000 1.118 152 L HN 0.845 nan 8.230 nan 0.000 0.494 153 M N 2.780 122.455 119.600 0.124 0.000 2.299 153 M HA 0.239 4.715 4.480 -0.008 0.000 0.210 153 M C -0.225 176.211 176.300 0.227 0.000 0.981 153 M CA -0.319 55.079 55.300 0.164 0.000 1.014 153 M CB 1.254 33.965 32.600 0.185 0.000 2.651 153 M HN 0.682 nan 8.290 nan 0.000 0.426 154 G N 3.358 112.238 108.800 0.133 0.000 2.272 154 G HA2 0.127 4.083 3.960 -0.008 0.000 0.247 154 G HA3 0.127 4.083 3.960 -0.008 0.000 0.247 154 G C -0.408 174.594 174.900 0.170 0.000 1.272 154 G CA 0.249 45.399 45.100 0.084 0.000 0.921 154 G HN 0.925 nan 8.290 nan 0.000 0.495 155 Y N -1.107 119.244 120.300 0.084 0.000 2.515 155 Y HA 0.411 4.957 4.550 -0.008 0.000 0.267 155 Y C 0.804 176.753 175.900 0.082 0.000 1.058 155 Y CA -0.659 57.501 58.100 0.100 0.000 1.231 155 Y CB 0.236 38.844 38.460 0.247 0.000 1.350 155 Y HN 0.399 nan 8.280 nan 0.000 0.554 156 Q N 2.907 122.468 119.800 -0.397 0.000 2.294 156 Q HA 0.139 4.474 4.340 -0.008 0.000 0.257 156 Q C -0.201 175.719 176.000 -0.133 0.000 0.955 156 Q CA 0.508 56.121 55.803 -0.316 0.000 0.936 156 Q CB 0.698 29.183 28.738 -0.422 0.000 1.188 156 Q HN 0.477 nan 8.270 nan 0.000 0.420 157 D N 0.459 120.821 120.400 -0.063 0.000 2.304 157 D HA -0.202 4.434 4.640 -0.008 0.000 0.162 157 D C -0.069 176.211 176.300 -0.033 0.000 1.458 157 D CA 1.301 55.276 54.000 -0.043 0.000 1.334 157 D CB -0.687 40.074 40.800 -0.065 0.000 1.250 157 D HN 0.568 nan 8.370 nan 0.000 0.458 158 S N 0.771 116.447 115.700 -0.040 0.000 3.448 158 S HA -0.042 4.423 4.470 -0.008 0.000 0.408 158 S C 1.492 176.064 174.600 -0.047 0.000 1.128 158 S CA 1.038 59.212 58.200 -0.044 0.000 1.339 158 S CB 0.314 63.489 63.200 -0.042 0.000 0.915 158 S HN 0.280 nan 8.310 nan 0.000 0.546 159 S N 2.944 118.618 115.700 -0.043 0.000 2.457 159 S HA -0.236 4.229 4.470 -0.008 0.000 0.269 159 S C 1.015 175.576 174.600 -0.066 0.000 1.139 159 S CA 1.795 59.968 58.200 -0.044 0.000 1.176 159 S CB -0.873 62.301 63.200 -0.043 0.000 1.088 159 S HN 0.935 nan 8.310 nan 0.000 0.443 160 V N 0.128 119.993 119.914 -0.082 0.000 2.644 160 V HA 0.518 4.633 4.120 -0.008 0.000 0.295 160 V C -2.620 173.390 176.094 -0.142 0.000 1.053 160 V CA -2.775 59.453 62.300 -0.120 0.000 0.987 160 V CB 0.332 32.091 31.823 -0.106 0.000 1.006 160 V HN -0.013 nan 8.190 nan 0.000 0.472 161 P HA 0.318 nan 4.420 nan 0.000 0.274 161 P C -0.326 176.862 177.300 -0.185 0.000 1.231 161 P CA -0.010 62.968 63.100 -0.204 0.000 0.790 161 P CB 0.732 32.295 31.700 -0.228 0.000 0.951 162 S N 0.062 115.595 115.700 -0.277 0.000 2.608 162 S HA 0.536 5.001 4.470 -0.008 0.000 0.291 162 S C -0.440 174.170 174.600 0.016 0.000 1.146 162 S CA -0.278 57.835 58.200 -0.145 0.000 1.043 162 S CB 0.421 63.529 63.200 -0.154 0.000 1.037 162 S HN 0.332 nan 8.310 nan 0.000 0.520 163 T N 3.082 117.671 114.554 0.060 0.000 2.791 163 T HA 0.464 4.809 4.350 -0.008 0.000 0.288 163 T C -0.275 174.471 174.700 0.076 0.000 0.999 163 T CA -0.287 61.876 62.100 0.104 0.000 0.952 163 T CB 0.191 69.091 68.868 0.053 0.000 0.938 163 T HN 0.416 nan 8.240 nan 0.000 0.444 164 I N 3.283 123.901 120.570 0.081 0.000 2.371 164 I HA 0.411 4.576 4.170 -0.008 0.000 0.290 164 I C 0.614 176.714 176.117 -0.029 0.000 1.028 164 I CA -0.486 60.792 61.300 -0.036 0.000 1.345 164 I CB 0.871 38.751 38.000 -0.200 0.000 1.407 164 I HN 0.282 nan 8.210 nan 0.000 0.501 165 R N 5.870 126.329 120.500 -0.068 0.000 2.337 165 R HA 0.587 4.922 4.340 -0.008 0.000 0.319 165 R C -1.654 174.581 176.300 -0.108 0.000 0.954 165 R CA -0.484 55.572 56.100 -0.075 0.000 0.840 165 R CB 1.288 31.535 30.300 -0.089 0.000 1.164 165 R HN 0.452 nan 8.270 nan 0.000 0.472 166 V N 4.319 124.180 119.914 -0.089 0.000 2.357 166 V HA 0.358 4.473 4.120 -0.008 0.000 0.284 166 V C 0.036 176.004 176.094 -0.209 0.000 1.018 166 V CA -0.589 61.645 62.300 -0.110 0.000 0.841 166 V CB 1.475 33.284 31.823 -0.023 0.000 0.991 166 V HN 0.896 nan 8.190 nan 0.000 0.437 167 T N 2.535 116.957 114.554 -0.221 0.000 2.829 167 T HA 0.663 5.009 4.350 -0.008 0.000 0.280 167 T C -1.263 173.274 174.700 -0.271 0.000 0.999 167 T CA -0.625 61.303 62.100 -0.287 0.000 0.983 167 T CB 1.588 70.335 68.868 -0.202 0.000 0.968 167 T HN 0.481 nan 8.240 nan 0.000 0.446 168 Y N 2.670 122.599 120.300 -0.619 0.000 2.327 168 Y HA 0.516 5.063 4.550 -0.006 0.000 0.325 168 Y C -1.192 174.529 175.900 -0.297 0.000 0.999 168 Y CA -1.493 56.312 58.100 -0.492 0.000 1.195 168 Y CB 1.728 39.684 38.460 -0.840 0.000 1.132 168 Y HN 0.799 nan 8.280 nan 0.000 0.455 169 D N 6.914 127.054 120.400 -0.435 0.000 2.485 169 D HA 0.101 4.737 4.640 -0.008 0.000 0.256 169 D C 0.972 177.023 176.300 -0.416 0.000 1.141 169 D CA -0.095 53.706 54.000 -0.330 0.000 0.942 169 D CB 0.641 41.322 40.800 -0.198 0.000 1.003 169 D HN 0.689 nan 8.370 nan 0.000 0.507 170 L N 2.428 123.360 121.223 -0.485 0.000 2.043 170 L HA -0.166 4.169 4.340 -0.008 0.000 0.212 170 L C 0.786 177.548 176.870 -0.179 0.000 1.075 170 L CA 1.833 56.456 54.840 -0.361 0.000 0.752 170 L CB -0.223 41.720 42.059 -0.192 0.000 0.891 170 L HN 0.392 nan 8.230 nan 0.000 0.432 171 E N -0.902 119.220 120.200 -0.129 0.000 2.359 171 E HA -0.028 4.318 4.350 -0.008 0.000 0.187 171 E C 0.091 176.646 176.600 -0.075 0.000 1.081 171 E CA 0.055 56.410 56.400 -0.077 0.000 0.929 171 E CB -0.025 29.646 29.700 -0.050 0.000 1.086 171 E HN 0.201 nan 8.360 nan 0.000 0.462 172 D N 0.778 121.119 120.400 -0.098 0.000 2.940 172 D HA 0.035 4.670 4.640 -0.008 0.000 0.366 172 D C -0.795 175.459 176.300 -0.078 0.000 1.446 172 D CA -0.254 53.698 54.000 -0.080 0.000 0.780 172 D CB -0.236 40.512 40.800 -0.087 0.000 1.206 172 D HN -0.106 nan 8.370 nan 0.000 0.454 173 D N 1.873 122.230 120.400 -0.072 0.000 2.746 173 D HA -0.220 4.415 4.640 -0.008 0.000 0.236 173 D C -0.257 175.995 176.300 -0.080 0.000 1.129 173 D CA 0.897 54.861 54.000 -0.060 0.000 0.691 173 D CB -1.659 39.118 40.800 -0.039 0.000 1.077 173 D HN 0.750 nan 8.370 nan 0.000 0.432 174 N N -1.659 116.955 118.700 -0.143 0.000 2.637 174 N HA -0.264 4.471 4.740 -0.008 0.000 0.287 174 N C -0.410 175.021 175.510 -0.131 0.000 1.130 174 N CA 0.189 53.098 53.050 -0.234 0.000 0.764 174 N CB -0.825 37.583 38.487 -0.132 0.000 0.935 174 N HN 0.382 nan 8.380 nan 0.000 0.558 175 L N 1.761 122.894 121.223 -0.150 0.000 2.281 175 L HA 0.373 4.709 4.340 -0.008 0.000 0.285 175 L C -0.213 176.673 176.870 0.026 0.000 1.074 175 L CA -0.628 54.182 54.840 -0.050 0.000 0.817 175 L CB 0.883 42.904 42.059 -0.064 0.000 1.168 175 L HN 0.517 nan 8.230 nan 0.000 0.434 176 L N 6.388 127.684 121.223 0.122 0.000 2.270 176 L HA 0.427 4.762 4.340 -0.008 0.000 0.286 176 L C -0.407 176.553 176.870 0.150 0.000 1.059 176 L CA 0.026 54.976 54.840 0.184 0.000 0.839 176 L CB 0.217 42.403 42.059 0.212 0.000 1.221 176 L HN 0.734 nan 8.230 nan 0.000 0.431 177 K N 4.388 124.818 120.400 0.050 0.000 2.358 177 K HA 0.658 4.973 4.320 -0.008 0.000 0.260 177 K C -1.670 174.860 176.600 -0.117 0.000 0.956 177 K CA -0.667 55.612 56.287 -0.012 0.000 0.834 177 K CB 1.573 34.047 32.500 -0.043 0.000 1.102 177 K HN 0.378 nan 8.250 nan 0.000 0.431 178 V N 4.313 124.052 119.914 -0.293 0.000 2.472 178 V HA 0.349 4.464 4.120 -0.008 0.000 0.290 178 V C -0.583 175.287 176.094 -0.373 0.000 1.037 178 V CA -0.610 61.432 62.300 -0.429 0.000 0.908 178 V CB 1.523 32.810 31.823 -0.894 0.000 0.985 178 V HN 0.850 nan 8.190 nan 0.000 0.454 179 Q N 2.454 122.106 119.800 -0.246 0.000 2.372 179 Q HA 0.642 4.977 4.340 -0.008 0.000 0.273 179 Q C -1.559 174.368 176.000 -0.122 0.000 1.078 179 Q CA -0.729 54.970 55.803 -0.173 0.000 0.806 179 Q CB 3.022 31.686 28.738 -0.123 0.000 1.332 179 Q HN 0.543 nan 8.270 nan 0.000 0.435 180 V N 2.805 122.667 119.914 -0.086 0.000 2.328 180 V HA 0.173 4.288 4.120 -0.008 0.000 0.278 180 V C -0.557 175.523 176.094 -0.023 0.000 1.021 180 V CA -0.520 61.761 62.300 -0.031 0.000 0.838 180 V CB 1.136 32.959 31.823 0.000 0.000 0.999 180 V HN 0.860 nan 8.190 nan 0.000 0.447 181 D N 4.613 125.002 120.400 -0.018 0.000 2.699 181 D HA -0.186 4.450 4.640 -0.008 0.000 0.239 181 D C 0.799 177.078 176.300 -0.034 0.000 1.136 181 D CA 0.861 54.847 54.000 -0.024 0.000 0.668 181 D CB -0.919 39.869 40.800 -0.021 0.000 1.060 181 D HN 0.841 nan 8.370 nan 0.000 0.429 182 N N -1.592 117.082 118.700 -0.045 0.000 2.678 182 N HA -0.253 4.482 4.740 -0.008 0.000 0.250 182 N C -0.321 175.160 175.510 -0.048 0.000 1.136 182 N CA 1.423 54.442 53.050 -0.052 0.000 0.757 182 N CB -0.751 37.707 38.487 -0.049 0.000 1.135 182 N HN 0.564 nan 8.380 nan 0.000 0.565 183 K N 0.314 120.687 120.400 -0.045 0.000 2.265 183 K HA 0.480 4.796 4.320 -0.008 0.000 0.267 183 K C -0.013 176.556 176.600 -0.052 0.000 0.994 183 K CA -0.604 55.660 56.287 -0.038 0.000 0.860 183 K CB 2.087 34.572 32.500 -0.024 0.000 1.099 183 K HN -0.160 nan 8.250 nan 0.000 0.448 184 V N 3.494 123.379 119.914 -0.048 0.000 2.458 184 V HA -0.135 3.981 4.120 -0.008 0.000 0.287 184 V C 1.225 177.285 176.094 -0.057 0.000 1.009 184 V CA 0.018 62.281 62.300 -0.061 0.000 1.091 184 V CB 0.479 32.282 31.823 -0.032 0.000 0.960 184 V HN 1.051 nan 8.190 nan 0.000 0.476 185 c N 6.485 125.008 118.600 -0.128 0.000 2.544 185 c HA 0.361 4.927 4.570 -0.008 0.000 0.280 185 c C 0.550 174.640 174.090 0.000 0.000 1.295 185 c CA 0.721 56.980 56.329 -0.117 0.000 1.702 185 c CB -0.614 41.734 42.510 -0.271 0.000 2.090 185 c HN 0.883 nan 8.230 nan 0.000 0.493 186 F N 0.195 120.154 119.950 0.014 0.000 2.858 186 F HA 0.586 5.108 4.527 -0.008 0.000 0.319 186 F C -1.201 174.632 175.800 0.055 0.000 1.166 186 F CA -0.901 57.118 58.000 0.033 0.000 0.899 186 F CB 0.430 39.450 39.000 0.033 0.000 1.332 186 F HN 0.411 nan 8.300 nan 0.000 0.461 187 Q N 0.394 120.458 119.800 0.440 0.000 2.482 187 Q HA 0.759 5.094 4.340 -0.008 0.000 0.286 187 Q C -1.813 174.357 176.000 0.282 0.000 1.007 187 Q CA -0.800 55.197 55.803 0.324 0.000 0.801 187 Q CB 2.743 31.562 28.738 0.136 0.000 1.455 187 Q HN 1.105 nan 8.270 nan 0.000 0.398 188 T N -0.658 114.021 114.554 0.209 0.000 2.769 188 T HA 0.507 4.853 4.350 -0.008 0.000 0.306 188 T C -1.045 173.680 174.700 0.043 0.000 1.400 188 T CA -0.543 61.622 62.100 0.109 0.000 1.007 188 T CB 1.782 70.705 68.868 0.091 0.000 1.392 188 T HN 0.711 nan 8.240 nan 0.000 0.500 189 R N 0.437 120.938 120.500 0.002 0.000 2.565 189 R HA 0.283 4.618 4.340 -0.008 0.000 0.347 189 R C 0.983 177.252 176.300 -0.051 0.000 1.010 189 R CA -0.197 55.892 56.100 -0.019 0.000 1.126 189 R CB 0.428 30.720 30.300 -0.013 0.000 1.331 189 R HN 0.408 nan 8.270 nan 0.000 0.552 190 K N 0.835 121.181 120.400 -0.091 0.000 2.476 190 K HA 0.158 4.473 4.320 -0.008 0.000 0.196 190 K C -0.199 176.283 176.600 -0.196 0.000 1.025 190 K CA 0.322 56.536 56.287 -0.122 0.000 1.138 190 K CB 0.910 33.338 32.500 -0.119 0.000 0.860 190 K HN -0.116 nan 8.250 nan 0.000 0.515 191 V N 1.439 121.223 119.914 -0.217 0.000 2.482 191 V HA 0.262 4.377 4.120 -0.008 0.000 0.295 191 V C -0.973 174.979 176.094 -0.237 0.000 1.026 191 V CA -0.937 61.161 62.300 -0.338 0.000 0.856 191 V CB 1.690 33.194 31.823 -0.531 0.000 1.001 191 V HN 0.143 nan 8.190 nan 0.000 0.424 192 R N 4.725 125.101 120.500 -0.206 0.000 2.467 192 R HA 0.507 4.843 4.340 -0.008 0.000 0.299 192 R C -1.320 174.983 176.300 0.005 0.000 1.120 192 R CA -0.448 55.655 56.100 0.006 0.000 0.940 192 R CB 0.516 30.853 30.300 0.061 0.000 1.161 192 R HN 0.420 nan 8.270 nan 0.000 0.506 193 F N 5.683 125.769 119.950 0.225 0.000 2.557 193 F HA 0.188 4.710 4.527 -0.009 0.000 0.384 193 F C -1.254 174.721 175.800 0.292 0.000 1.057 193 F CA -1.341 56.795 58.000 0.225 0.000 1.169 193 F CB 0.192 39.224 39.000 0.054 0.000 1.070 193 F HN 0.381 nan 8.300 nan 0.000 0.554 194 P HA 0.064 nan 4.420 nan 0.000 0.276 194 P C -0.440 177.074 177.300 0.357 0.000 1.230 194 P CA -0.321 62.968 63.100 0.314 0.000 0.776 194 P CB 0.926 32.750 31.700 0.207 0.000 0.888 195 S N 1.374 117.235 115.700 0.268 0.000 2.575 195 S HA 0.401 4.866 4.470 -0.008 0.000 0.295 195 S C 0.816 175.509 174.600 0.155 0.000 1.267 195 S CA 0.787 59.128 58.200 0.234 0.000 1.074 195 S CB -0.329 62.958 63.200 0.145 0.000 0.829 195 S HN 0.853 nan 8.310 nan 0.000 0.497 196 G N 1.468 110.361 108.800 0.155 0.000 2.489 196 G HA2 0.467 4.422 3.960 -0.008 0.000 0.305 196 G HA3 0.467 4.422 3.960 -0.008 0.000 0.305 196 G C -1.276 173.554 174.900 -0.117 0.000 1.311 196 G CA -0.637 44.424 45.100 -0.064 0.000 0.813 196 G HN 0.561 nan 8.290 nan 0.000 0.480 197 S N -0.411 115.151 115.700 -0.230 0.000 2.411 197 S HA 0.653 5.118 4.470 -0.008 0.000 0.294 197 S C -1.033 173.376 174.600 -0.319 0.000 1.115 197 S CA -0.483 57.594 58.200 -0.204 0.000 1.071 197 S CB -0.329 62.777 63.200 -0.157 0.000 0.967 197 S HN 0.334 nan 8.310 nan 0.000 0.488 198 Y N 3.295 123.445 120.300 -0.250 0.000 2.457 198 Y HA 0.628 5.174 4.550 -0.007 0.000 0.333 198 Y C 0.644 176.407 175.900 -0.229 0.000 1.119 198 Y CA -1.033 56.849 58.100 -0.363 0.000 1.143 198 Y CB 0.997 38.959 38.460 -0.829 0.000 1.230 198 Y HN 0.414 nan 8.280 nan 0.000 0.469 199 R N 2.618 123.119 120.500 0.003 0.000 2.460 199 R HA 0.543 4.878 4.340 -0.008 0.000 0.303 199 R C -1.409 175.113 176.300 0.369 0.000 0.968 199 R CA -0.797 55.396 56.100 0.154 0.000 0.889 199 R CB 1.072 31.428 30.300 0.094 0.000 1.123 199 R HN 0.669 nan 8.270 nan 0.000 0.455 200 I N 1.192 122.015 120.570 0.421 0.000 2.389 200 I HA 0.653 4.819 4.170 -0.008 0.000 0.288 200 I C 0.490 176.927 176.117 0.533 0.000 0.999 200 I CA -0.245 61.352 61.300 0.496 0.000 1.129 200 I CB 2.217 40.411 38.000 0.324 0.000 1.288 200 I HN 0.714 nan 8.210 nan 0.000 0.444 201 G N 4.095 113.072 108.800 0.294 0.000 2.550 201 G HA2 0.577 4.533 3.960 -0.008 0.000 0.293 201 G HA3 0.577 4.533 3.960 -0.008 0.000 0.293 201 G C -2.190 172.470 174.900 -0.400 0.000 1.402 201 G CA -0.511 44.485 45.100 -0.173 0.000 0.784 201 G HN 0.399 nan 8.290 nan 0.000 0.482 202 V N -0.043 119.507 119.914 -0.607 0.000 2.876 202 V HA 0.921 5.036 4.120 -0.008 0.000 0.312 202 V C -0.310 175.467 176.094 -0.528 0.000 1.085 202 V CA 0.337 62.184 62.300 -0.755 0.000 0.945 202 V CB 2.175 33.341 31.823 -1.095 0.000 1.017 202 V HN 1.606 nan 8.190 nan 0.000 0.428 203 T N 2.973 117.291 114.554 -0.394 0.000 2.906 203 T HA 0.981 5.326 4.350 -0.008 0.000 0.295 203 T C -0.491 174.035 174.700 -0.290 0.000 1.075 203 T CA -0.203 61.800 62.100 -0.161 0.000 1.005 203 T CB 1.887 70.866 68.868 0.184 0.000 1.136 203 T HN 1.772 nan 8.240 nan 0.000 0.498 204 A N 1.160 123.882 122.820 -0.162 0.000 2.602 204 A HA 0.893 5.208 4.320 -0.008 0.000 0.290 204 A C -1.542 176.052 177.584 0.015 0.000 1.114 204 A CA -1.048 50.881 52.037 -0.180 0.000 0.683 204 A CB 1.887 20.663 19.000 -0.373 0.000 1.281 204 A HN 1.270 nan 8.150 nan 0.000 0.416 205 Q N -0.270 119.578 119.800 0.078 0.000 2.391 205 Q HA 0.433 4.768 4.340 -0.008 0.000 0.279 205 Q C -1.144 174.993 176.000 0.228 0.000 1.028 205 Q CA -0.546 55.335 55.803 0.129 0.000 0.836 205 Q CB 1.285 30.059 28.738 0.059 0.000 1.414 205 Q HN 0.683 nan 8.270 nan 0.000 0.397 206 N N 1.193 120.005 118.700 0.187 0.000 2.236 206 N HA 0.217 4.952 4.740 -0.008 0.000 0.196 206 N C 0.885 176.432 175.510 0.062 0.000 1.114 206 N CA 0.787 53.933 53.050 0.161 0.000 0.859 206 N CB 0.746 39.275 38.487 0.071 0.000 0.982 206 N HN 1.040 nan 8.380 nan 0.000 0.493 207 G N 0.573 109.397 108.800 0.040 0.000 2.564 207 G HA2 -0.118 3.837 3.960 -0.008 0.000 0.273 207 G HA3 -0.118 3.837 3.960 -0.008 0.000 0.273 207 G C 0.455 175.345 174.900 -0.016 0.000 1.242 207 G CA 1.026 46.130 45.100 0.006 0.000 0.951 207 G HN 1.031 nan 8.290 nan 0.000 0.564 208 A N -1.926 120.881 122.820 -0.022 0.000 2.498 208 A HA 0.669 4.985 4.320 -0.008 0.000 0.238 208 A C 0.853 178.412 177.584 -0.042 0.000 1.225 208 A CA 1.201 53.219 52.037 -0.031 0.000 0.978 208 A CB 0.453 19.444 19.000 -0.017 0.000 1.142 208 A HN 1.648 nan 8.150 nan 0.000 0.552 209 V N 2.413 122.304 119.914 -0.040 0.000 2.599 209 V HA 0.006 4.121 4.120 -0.008 0.000 0.300 209 V C 1.343 177.401 176.094 -0.059 0.000 1.034 209 V CA 0.937 63.222 62.300 -0.025 0.000 1.115 209 V CB -0.023 31.806 31.823 0.010 0.000 0.934 209 V HN 0.802 nan 8.190 nan 0.000 0.485 210 N N 4.336 123.031 118.700 -0.008 0.000 2.693 210 N HA -0.250 4.485 4.740 -0.008 0.000 0.249 210 N C 0.315 175.812 175.510 -0.022 0.000 1.119 210 N CA 0.642 53.703 53.050 0.020 0.000 0.717 210 N CB -0.586 37.965 38.487 0.108 0.000 1.071 210 N HN 0.967 nan 8.380 nan 0.000 0.555 211 N N -0.970 117.697 118.700 -0.055 0.000 2.725 211 N HA -0.221 4.514 4.740 -0.008 0.000 0.251 211 N C -0.410 175.029 175.510 -0.118 0.000 1.031 211 N CA 1.583 54.596 53.050 -0.061 0.000 0.720 211 N CB -1.961 36.516 38.487 -0.016 0.000 0.930 211 N HN 0.818 nan 8.380 nan 0.000 0.543 212 N N -0.978 117.559 118.700 -0.272 0.000 2.530 212 N HA 0.499 5.234 4.740 -0.008 0.000 0.277 212 N C 0.192 175.537 175.510 -0.275 0.000 1.168 212 N CA -0.164 52.576 53.050 -0.517 0.000 0.979 212 N CB 1.178 38.928 38.487 -1.229 0.000 1.141 212 N HN 0.171 nan 8.380 nan 0.000 0.459 213 A N 0.836 123.544 122.820 -0.186 0.000 2.911 213 A HA 0.161 4.476 4.320 -0.008 0.000 0.304 213 A C 0.050 177.579 177.584 -0.090 0.000 1.144 213 A CA -0.585 51.396 52.037 -0.092 0.000 0.988 213 A CB -0.827 18.153 19.000 -0.034 0.000 1.141 213 A HN 0.853 nan 8.150 nan 0.000 0.552 214 E N 0.894 121.004 120.200 -0.149 0.000 2.493 214 E HA 0.171 4.516 4.350 -0.008 0.000 0.255 214 E C -0.048 176.367 176.600 -0.308 0.000 0.999 214 E CA 0.322 56.601 56.400 -0.202 0.000 0.934 214 E CB 0.309 29.873 29.700 -0.226 0.000 0.940 214 E HN 0.307 nan 8.360 nan 0.000 0.473 215 S N 4.722 120.238 115.700 -0.307 0.000 2.456 215 S HA 0.417 4.882 4.470 -0.008 0.000 0.316 215 S C -1.248 173.183 174.600 -0.281 0.000 1.089 215 S CA -0.760 57.315 58.200 -0.208 0.000 1.101 215 S CB 0.194 63.349 63.200 -0.077 0.000 0.995 215 S HN 0.419 nan 8.310 nan 0.000 0.468 216 F N 3.232 123.228 119.950 0.077 0.000 2.410 216 F HA 0.462 4.985 4.527 -0.008 0.000 0.349 216 F C 0.785 176.613 175.800 0.047 0.000 1.117 216 F CA -0.618 57.443 58.000 0.102 0.000 1.104 216 F CB 1.337 40.370 39.000 0.056 0.000 1.122 216 F HN 0.520 nan 8.300 nan 0.000 0.483 217 E N 3.743 124.087 120.200 0.240 0.000 2.212 217 E HA 0.529 4.874 4.350 -0.008 0.000 0.268 217 E C -1.047 175.574 176.600 0.035 0.000 0.902 217 E CA -0.794 55.598 56.400 -0.013 0.000 0.779 217 E CB 2.457 32.020 29.700 -0.228 0.000 1.172 217 E HN 0.292 nan 8.360 nan 0.000 0.409 218 I N 3.540 124.046 120.570 -0.106 0.000 2.382 218 I HA 0.167 4.332 4.170 -0.008 0.000 0.285 218 I C -0.086 175.972 176.117 -0.098 0.000 1.007 218 I CA -0.214 61.123 61.300 0.061 0.000 1.142 218 I CB 0.408 38.459 38.000 0.084 0.000 1.289 218 I HN 0.668 nan 8.210 nan 0.000 0.453 219 F N 5.284 125.323 119.950 0.150 0.000 2.374 219 F HA 0.093 4.616 4.527 -0.008 0.000 0.291 219 F C 1.164 176.993 175.800 0.048 0.000 1.084 219 F CA 0.509 58.557 58.000 0.080 0.000 1.413 219 F CB 0.295 39.337 39.000 0.071 0.000 1.099 219 F HN 0.394 nan 8.300 nan 0.000 0.534 220 K N -0.702 119.848 120.400 0.249 0.000 2.615 220 K HA 0.498 4.814 4.320 -0.008 0.000 0.291 220 K C -1.354 175.278 176.600 0.053 0.000 1.017 220 K CA -1.002 55.344 56.287 0.099 0.000 0.882 220 K CB 2.021 34.572 32.500 0.086 0.000 1.522 220 K HN -0.131 nan 8.250 nan 0.000 0.412 221 M N 1.928 121.467 119.600 -0.102 0.000 2.284 221 M HA 0.223 4.698 4.480 -0.008 0.000 0.281 221 M C -2.052 174.126 176.300 -0.202 0.000 1.083 221 M CA -0.162 54.951 55.300 -0.311 0.000 0.965 221 M CB 2.362 34.500 32.600 -0.769 0.000 1.717 221 M HN 0.802 nan 8.290 nan 0.000 0.479 222 Q N 4.446 124.140 119.800 -0.177 0.000 2.340 222 Q HA 0.502 4.837 4.340 -0.008 0.000 0.268 222 Q C -1.834 174.075 176.000 -0.151 0.000 1.031 222 Q CA -0.449 55.259 55.803 -0.157 0.000 0.804 222 Q CB 3.181 31.882 28.738 -0.062 0.000 1.286 222 Q HN 0.733 nan 8.270 nan 0.000 0.448 223 F N 2.892 122.611 119.950 -0.385 0.000 2.445 223 F HA 0.479 5.003 4.527 -0.006 0.000 0.348 223 F C -1.430 174.157 175.800 -0.355 0.000 1.125 223 F CA -0.750 57.093 58.000 -0.260 0.000 0.983 223 F CB 0.739 39.600 39.000 -0.232 0.000 1.198 223 F HN 0.419 nan 8.300 nan 0.000 0.436 224 F N 3.214 123.019 119.950 -0.243 0.000 2.450 224 F HA 0.376 4.900 4.527 -0.005 0.000 0.332 224 F C 0.137 175.880 175.800 -0.094 0.000 1.093 224 F CA -0.949 57.002 58.000 -0.080 0.000 1.003 224 F CB 1.096 40.042 39.000 -0.090 0.000 1.151 224 F HN 0.349 nan 8.300 nan 0.000 0.474 225 N N 1.710 120.568 118.700 0.263 0.000 2.430 225 N HA 0.516 5.252 4.740 -0.008 0.000 0.265 225 N C 0.137 175.765 175.510 0.197 0.000 1.100 225 N CA 0.623 53.837 53.050 0.274 0.000 0.961 225 N CB 0.927 39.597 38.487 0.306 0.000 1.075 225 N HN 0.948 nan 8.380 nan 0.000 0.478 226 G N -0.283 108.612 108.800 0.158 0.000 2.712 226 G HA2 -0.055 3.901 3.960 -0.008 0.000 0.683 226 G HA3 -0.055 3.901 3.960 -0.008 0.000 0.683 226 G C -0.607 174.287 174.900 -0.010 0.000 1.320 226 G CA -0.442 44.702 45.100 0.074 0.000 0.847 226 G HN 0.794 nan 8.290 nan 0.000 0.553 227 V N 0.000 119.881 119.914 -0.054 0.000 2.409 227 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 227 V CA 0.000 62.233 62.300 -0.112 0.000 1.235 227 V CB 0.000 31.746 31.823 -0.128 0.000 1.184 227 V HN 0.000 nan 8.190 nan 0.000 0.556