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 1uxg_1_A DATA FIRST_RESID 2 DATA SEQUENCE RKKISIIGAG FVGSTTAHWL AAKELGDIVL LDIVEGVPQG KALDLYEASP DATA SEQUENCE IEGFDVRVTG TNNYADTANS DVIVVTSGAP RKPGMSREDL IKVNADITRA DATA SEQUENCE CISQAAPLSP NAVIIMVNNP LDAMTYLAAE VSGFPKERVI GQAGVLDAAR DATA SEQUENCE YRTFIAMEAG VSVEDVQAML MGGHGDEMVP LPRFSTISGI PVSEFIAPDR DATA SEQUENCE LAQIVERTRK GGGEIVNLLK TGSAYYAPAA ATAQMVEAVL KDKKRVMPVA DATA SEQUENCE AYLTGQYGLN DIYFGVPVIL GAGGVEKILE LPLNEEEMAL LNASAKAVRA DATA SEQUENCE TLDTLKSL 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.306 176.300 0.010 0.000 0.893 2 R CA 0.000 56.107 56.100 0.011 0.000 0.921 2 R CB 0.000 30.306 30.300 0.010 0.000 0.687 3 K N 1.846 122.251 120.400 0.008 0.000 2.219 3 K HA 0.211 4.531 4.320 -0.000 0.000 0.258 3 K C -0.350 176.254 176.600 0.007 0.000 1.008 3 K CA -0.104 56.188 56.287 0.008 0.000 0.928 3 K CB 0.834 33.339 32.500 0.007 0.000 0.983 3 K HN 0.433 nan 8.250 nan 0.000 0.484 4 K N 2.100 122.506 120.400 0.010 0.000 2.345 4 K HA 0.436 4.756 4.320 -0.000 0.000 0.255 4 K C -1.028 175.578 176.600 0.010 0.000 0.934 4 K CA -0.499 55.793 56.287 0.008 0.000 0.801 4 K CB 0.830 33.338 32.500 0.014 0.000 1.137 4 K HN 0.454 nan 8.250 nan 0.000 0.424 5 I N 2.664 123.235 120.570 0.002 0.000 2.447 5 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 5 I C -0.751 175.364 176.117 -0.003 0.000 1.023 5 I CA -0.614 60.687 61.300 0.002 0.000 1.083 5 I CB 2.238 40.237 38.000 -0.003 0.000 1.245 5 I HN 0.477 nan 8.210 nan 0.000 0.434 6 S N 6.737 122.437 115.700 0.001 0.000 2.451 6 S HA 0.635 5.105 4.470 -0.000 0.000 0.301 6 S C -0.300 174.292 174.600 -0.014 0.000 1.116 6 S CA -0.491 57.702 58.200 -0.011 0.000 1.093 6 S CB 1.301 64.498 63.200 -0.005 0.000 1.017 6 S HN 0.362 nan 8.310 nan 0.000 0.482 7 I N 3.965 124.519 120.570 -0.027 0.000 2.354 7 I HA 0.303 4.473 4.170 -0.000 0.000 0.286 7 I C -0.774 175.317 176.117 -0.044 0.000 1.007 7 I CA -0.589 60.697 61.300 -0.024 0.000 1.167 7 I CB 0.961 38.952 38.000 -0.016 0.000 1.320 7 I HN 0.404 nan 8.210 nan 0.000 0.458 8 I N 5.852 126.403 120.570 -0.033 0.000 2.291 8 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 8 I C 0.783 176.884 176.117 -0.026 0.000 1.064 8 I CA -0.278 60.997 61.300 -0.040 0.000 1.269 8 I CB -0.070 37.941 38.000 0.018 0.000 1.418 8 I HN 0.822 nan 8.210 nan 0.000 0.485 9 G N 4.918 113.691 108.800 -0.045 0.000 3.373 9 G HA2 0.148 4.108 3.960 -0.000 0.000 0.685 9 G HA3 0.148 4.108 3.960 -0.000 0.000 0.685 9 G C -0.198 174.675 174.900 -0.044 0.000 1.166 9 G CA -0.390 44.690 45.100 -0.034 0.000 1.063 9 G HN 0.970 nan 8.290 nan 0.000 0.481 10 A N 1.764 124.545 122.820 -0.064 0.000 3.264 10 A HA 0.795 5.115 4.320 -0.000 0.000 0.299 10 A C 1.310 178.821 177.584 -0.122 0.000 1.272 10 A CA 1.051 53.040 52.037 -0.079 0.000 1.030 10 A CB -0.164 18.788 19.000 -0.081 0.000 1.102 10 A HN 1.959 nan 8.150 nan 0.000 0.615 11 G N -0.834 107.896 108.800 -0.117 0.000 2.695 11 G HA2 0.455 4.415 3.960 -0.000 0.000 0.213 11 G HA3 0.455 4.415 3.960 -0.000 0.000 0.213 11 G C 0.598 175.352 174.900 -0.244 0.000 1.406 11 G CA -0.473 44.503 45.100 -0.207 0.000 1.049 11 G HN 0.157 nan 8.290 nan 0.000 0.573 12 F N -0.390 119.435 119.950 -0.208 0.000 2.027 12 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 12 F C 3.019 178.716 175.800 -0.171 0.000 1.129 12 F CA 1.758 59.538 58.000 -0.366 0.000 1.195 12 F CB -0.847 37.803 39.000 -0.583 0.000 0.960 12 F HN 0.007 nan 8.300 nan 0.000 0.485 13 V N -0.224 119.781 119.914 0.152 0.000 2.358 13 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 13 V C 2.596 178.747 176.094 0.094 0.000 1.047 13 V CA 1.919 64.307 62.300 0.145 0.000 1.035 13 V CB -1.568 30.328 31.823 0.121 0.000 0.658 13 V HN 0.516 nan 8.190 nan 0.000 0.452 14 G N 0.385 109.211 108.800 0.043 0.000 2.402 14 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 14 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 14 G C 1.886 176.798 174.900 0.020 0.000 1.162 14 G CA 1.296 46.409 45.100 0.022 0.000 0.777 14 G HN 0.630 nan 8.290 nan 0.000 0.539 15 S N 0.187 115.881 115.700 -0.011 0.000 2.368 15 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 15 S C 2.242 176.872 174.600 0.049 0.000 1.029 15 S CA 1.967 60.160 58.200 -0.011 0.000 0.988 15 S CB -0.860 62.296 63.200 -0.073 0.000 0.838 15 S HN 0.231 nan 8.310 nan 0.000 0.462 16 T N 2.088 116.691 114.554 0.080 0.000 2.833 16 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 16 T C 1.874 176.678 174.700 0.173 0.000 1.054 16 T CA 1.828 64.003 62.100 0.125 0.000 1.135 16 T CB -0.876 68.107 68.868 0.191 0.000 0.869 16 T HN 0.561 nan 8.240 nan 0.000 0.466 17 T N 1.780 116.447 114.554 0.188 0.000 2.821 17 T HA 0.050 4.400 4.350 -0.000 0.000 0.267 17 T C 2.415 177.209 174.700 0.157 0.000 1.046 17 T CA 0.987 63.217 62.100 0.217 0.000 1.139 17 T CB -0.419 68.526 68.868 0.129 0.000 0.871 17 T HN 0.439 nan 8.240 nan 0.000 0.454 18 A N 0.858 123.733 122.820 0.091 0.000 1.902 18 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 18 A C 1.963 179.575 177.584 0.047 0.000 1.181 18 A CA 2.013 54.075 52.037 0.041 0.000 0.623 18 A CB -0.989 18.017 19.000 0.009 0.000 0.818 18 A HN 0.751 nan 8.150 nan 0.000 0.443 19 H N -2.303 116.722 119.070 -0.074 0.000 2.267 19 H HA -0.252 4.304 4.556 -0.000 0.000 0.297 19 H C 2.064 177.292 175.328 -0.168 0.000 1.080 19 H CA 1.884 57.833 56.048 -0.165 0.000 1.278 19 H CB -0.223 29.402 29.762 -0.229 0.000 1.365 19 H HN 0.680 nan 8.280 nan 0.000 0.489 20 W N 0.795 122.133 121.300 0.063 0.000 2.338 20 W HA -0.175 4.485 4.660 -0.000 0.000 0.304 20 W C 2.528 179.016 176.519 -0.053 0.000 1.212 20 W CA 0.759 58.085 57.345 -0.032 0.000 1.264 20 W CB -0.169 29.262 29.460 -0.048 0.000 1.142 20 W HN 0.229 nan 8.180 nan 0.000 0.512 21 L N -0.418 120.904 121.223 0.165 0.000 2.093 21 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 21 L C 2.676 179.479 176.870 -0.112 0.000 1.085 21 L CA 1.085 55.944 54.840 0.032 0.000 0.755 21 L CB -1.250 40.819 42.059 0.016 0.000 0.904 21 L HN -0.007 nan 8.230 nan 0.000 0.435 22 A N 0.375 123.053 122.820 -0.235 0.000 1.865 22 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 22 A C 2.537 179.584 177.584 -0.896 0.000 1.191 22 A CA 1.843 53.500 52.037 -0.634 0.000 0.623 22 A CB -0.872 17.657 19.000 -0.785 0.000 0.826 22 A HN 0.386 nan 8.150 nan 0.000 0.444 23 A N -0.358 122.114 122.820 -0.580 0.000 2.032 23 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 23 A C 1.996 179.528 177.584 -0.087 0.000 1.165 23 A CA 1.931 53.809 52.037 -0.266 0.000 0.645 23 A CB -0.436 18.578 19.000 0.023 0.000 0.807 23 A HN 0.604 nan 8.150 nan 0.000 0.453 24 K N -1.246 119.111 120.400 -0.072 0.000 2.426 24 K HA 0.082 4.402 4.320 -0.000 0.000 0.193 24 K C 0.273 176.862 176.600 -0.017 0.000 1.028 24 K CA 0.431 56.714 56.287 -0.008 0.000 1.047 24 K CB 0.192 32.700 32.500 0.014 0.000 0.821 24 K HN 0.573 nan 8.250 nan 0.000 0.513 25 E N 0.832 120.991 120.200 -0.068 0.000 2.360 25 E HA -0.221 4.129 4.350 -0.000 0.000 0.238 25 E C 0.249 176.845 176.600 -0.006 0.000 1.186 25 E CA -0.155 56.237 56.400 -0.013 0.000 0.719 25 E CB -1.168 28.572 29.700 0.066 0.000 1.236 25 E HN 0.345 nan 8.360 nan 0.000 0.386 26 L N -0.958 120.251 121.223 -0.024 0.000 2.270 26 L HA 0.199 4.539 4.340 -0.000 0.000 0.210 26 L C 1.316 178.182 176.870 -0.008 0.000 1.104 26 L CA 0.972 55.806 54.840 -0.010 0.000 0.804 26 L CB 0.294 42.347 42.059 -0.010 0.000 0.937 26 L HN 0.414 nan 8.230 nan 0.000 0.450 27 G N -1.712 107.077 108.800 -0.018 0.000 2.313 27 G HA2 0.066 4.026 3.960 -0.000 0.000 0.296 27 G HA3 0.066 4.026 3.960 -0.000 0.000 0.296 27 G C -1.914 172.970 174.900 -0.026 0.000 1.356 27 G CA -0.878 44.214 45.100 -0.012 0.000 0.833 27 G HN -0.217 nan 8.290 nan 0.000 0.552 28 D N -0.103 120.285 120.400 -0.020 0.000 2.372 28 D HA 0.428 5.068 4.640 -0.000 0.000 0.243 28 D C 0.217 176.497 176.300 -0.032 0.000 1.121 28 D CA 0.640 54.620 54.000 -0.033 0.000 0.898 28 D CB 1.573 42.363 40.800 -0.017 0.000 1.202 28 D HN 0.332 nan 8.370 nan 0.000 0.428 29 I N 1.076 121.618 120.570 -0.046 0.000 2.465 29 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 29 I C -0.402 175.699 176.117 -0.027 0.000 1.014 29 I CA -0.970 60.308 61.300 -0.036 0.000 1.093 29 I CB 2.134 40.105 38.000 -0.048 0.000 1.267 29 I HN -0.102 nan 8.210 nan 0.000 0.431 30 V N 7.150 127.050 119.914 -0.023 0.000 2.378 30 V HA 0.387 4.507 4.120 -0.000 0.000 0.288 30 V C -0.117 175.952 176.094 -0.041 0.000 1.016 30 V CA -0.499 61.785 62.300 -0.027 0.000 0.840 30 V CB 1.793 33.599 31.823 -0.029 0.000 0.994 30 V HN 0.488 nan 8.190 nan 0.000 0.431 31 L N 6.013 127.210 121.223 -0.043 0.000 2.265 31 L HA 0.571 4.911 4.340 -0.000 0.000 0.289 31 L C -0.459 176.361 176.870 -0.083 0.000 1.033 31 L CA -0.235 54.572 54.840 -0.055 0.000 0.814 31 L CB 1.434 43.468 42.059 -0.042 0.000 1.203 31 L HN 0.526 nan 8.230 nan 0.000 0.423 32 L N 4.121 125.273 121.223 -0.118 0.000 2.334 32 L HA 0.623 4.963 4.340 -0.000 0.000 0.276 32 L C -0.996 175.782 176.870 -0.154 0.000 1.014 32 L CA -0.162 54.570 54.840 -0.180 0.000 0.815 32 L CB 1.828 43.694 42.059 -0.323 0.000 1.268 32 L HN 0.575 nan 8.230 nan 0.000 0.428 33 D N 2.481 122.796 120.400 -0.141 0.000 2.596 33 D HA 0.195 4.835 4.640 -0.000 0.000 0.262 33 D C 0.090 176.347 176.300 -0.071 0.000 1.210 33 D CA -0.488 53.456 54.000 -0.092 0.000 0.873 33 D CB 2.535 43.291 40.800 -0.074 0.000 1.408 33 D HN 0.643 nan 8.370 nan 0.000 0.441 34 I N 0.983 121.534 120.570 -0.031 0.000 3.035 34 I HA 0.051 4.221 4.170 -0.000 0.000 0.271 34 I C 0.101 176.211 176.117 -0.012 0.000 1.190 34 I CA 0.404 61.702 61.300 -0.002 0.000 1.472 34 I CB 0.618 38.631 38.000 0.021 0.000 1.116 34 I HN 0.075 nan 8.210 nan 0.000 0.443 35 V N 2.895 122.793 119.914 -0.026 0.000 2.530 35 V HA 0.083 4.203 4.120 -0.000 0.000 0.282 35 V C 0.118 176.193 176.094 -0.032 0.000 1.048 35 V CA -0.426 61.857 62.300 -0.028 0.000 0.997 35 V CB 0.901 32.702 31.823 -0.037 0.000 0.987 35 V HN 0.198 nan 8.190 nan 0.000 0.477 36 E N 3.007 123.193 120.200 -0.025 0.000 2.338 36 E HA 0.424 4.774 4.350 -0.000 0.000 0.272 36 E C 1.215 177.797 176.600 -0.029 0.000 1.029 36 E CA 0.690 57.075 56.400 -0.025 0.000 0.872 36 E CB 0.985 30.675 29.700 -0.017 0.000 1.015 36 E HN 0.962 nan 8.360 nan 0.000 0.417 37 G N 1.757 110.538 108.800 -0.031 0.000 2.640 37 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.226 37 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.226 37 G C 1.169 176.046 174.900 -0.040 0.000 1.222 37 G CA 0.240 45.321 45.100 -0.032 0.000 0.729 37 G HN 0.428 nan 8.290 nan 0.000 0.516 38 V N 3.699 123.584 119.914 -0.048 0.000 2.252 38 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 38 V C 0.996 177.052 176.094 -0.063 0.000 1.056 38 V CA 3.201 65.463 62.300 -0.062 0.000 1.022 38 V CB -1.359 30.419 31.823 -0.076 0.000 0.641 38 V HN 0.586 nan 8.190 nan 0.000 0.445 39 P HA -0.160 nan 4.420 nan 0.000 0.219 39 P C 1.403 178.680 177.300 -0.038 0.000 1.150 39 P CA 1.349 64.415 63.100 -0.056 0.000 0.814 39 P CB 0.030 31.692 31.700 -0.064 0.000 0.787 40 Q N 0.126 119.906 119.800 -0.033 0.000 2.119 40 Q HA -0.027 4.313 4.340 -0.000 0.000 0.201 40 Q C 2.566 178.558 176.000 -0.014 0.000 0.972 40 Q CA 2.039 57.831 55.803 -0.018 0.000 0.847 40 Q CB -1.426 27.300 28.738 -0.020 0.000 0.903 40 Q HN 0.290 nan 8.270 nan 0.000 0.433 41 G N 0.626 109.411 108.800 -0.026 0.000 2.402 41 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 41 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 41 G C 1.222 176.108 174.900 -0.022 0.000 1.162 41 G CA 0.572 45.656 45.100 -0.026 0.000 0.777 41 G HN 0.215 nan 8.290 nan 0.000 0.539 42 K N 0.538 120.918 120.400 -0.033 0.000 2.057 42 K HA 0.094 4.414 4.320 -0.000 0.000 0.206 42 K C 2.925 179.521 176.600 -0.005 0.000 1.050 42 K CA 0.930 57.197 56.287 -0.034 0.000 0.935 42 K CB -0.184 32.280 32.500 -0.059 0.000 0.715 42 K HN 0.252 nan 8.250 nan 0.000 0.439 43 A N 1.320 124.145 122.820 0.008 0.000 1.930 43 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 43 A C 2.062 179.711 177.584 0.108 0.000 1.175 43 A CA 1.086 53.150 52.037 0.046 0.000 0.627 43 A CB -0.383 18.643 19.000 0.044 0.000 0.815 43 A HN 0.220 nan 8.150 nan 0.000 0.443 44 L N 0.080 121.348 121.223 0.074 0.000 2.072 44 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 44 L C 1.935 178.846 176.870 0.067 0.000 1.079 44 L CA 2.575 57.458 54.840 0.073 0.000 0.752 44 L CB -0.616 41.447 42.059 0.007 0.000 0.906 44 L HN 0.434 nan 8.230 nan 0.000 0.436 45 D N -0.617 119.803 120.400 0.033 0.000 2.104 45 D HA -0.236 4.404 4.640 -0.000 0.000 0.194 45 D C 2.149 178.472 176.300 0.037 0.000 0.994 45 D CA 1.642 55.652 54.000 0.017 0.000 0.830 45 D CB -0.173 40.623 40.800 -0.006 0.000 0.959 45 D HN 0.303 nan 8.370 nan 0.000 0.452 46 L N -0.328 120.924 121.223 0.049 0.000 2.093 46 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 46 L C 2.148 179.128 176.870 0.183 0.000 1.085 46 L CA 1.443 56.319 54.840 0.059 0.000 0.755 46 L CB -1.066 41.003 42.059 0.016 0.000 0.904 46 L HN 0.068 nan 8.230 nan 0.000 0.435 47 Y N 1.045 121.376 120.300 0.053 0.000 2.224 47 Y HA -0.197 4.353 4.550 -0.000 0.000 0.289 47 Y C 2.334 178.224 175.900 -0.016 0.000 1.146 47 Y CA 1.844 59.979 58.100 0.058 0.000 1.182 47 Y CB -0.291 38.186 38.460 0.028 0.000 0.983 47 Y HN 0.426 nan 8.280 nan 0.000 0.524 48 E N -0.879 119.427 120.200 0.177 0.000 2.478 48 E HA -0.049 4.301 4.350 -0.000 0.000 0.198 48 E C 1.914 178.516 176.600 0.003 0.000 1.046 48 E CA 0.488 56.913 56.400 0.042 0.000 0.870 48 E CB -0.074 29.624 29.700 -0.004 0.000 0.818 48 E HN 0.472 nan 8.360 nan 0.000 0.527 49 A N 0.945 123.774 122.820 0.016 0.000 2.195 49 A HA -0.042 4.278 4.320 -0.000 0.000 0.210 49 A C 2.199 179.655 177.584 -0.214 0.000 1.165 49 A CA 0.637 52.651 52.037 -0.038 0.000 0.806 49 A CB -0.135 18.878 19.000 0.023 0.000 0.847 49 A HN 0.266 nan 8.150 nan 0.000 0.482 50 S N 0.968 116.439 115.700 -0.380 0.000 2.383 50 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 50 S C -0.476 173.784 174.600 -0.566 0.000 1.030 50 S CA 1.643 59.251 58.200 -0.987 0.000 1.002 50 S CB -1.599 61.178 63.200 -0.705 0.000 0.829 50 S HN 0.433 nan 8.310 nan 0.000 0.467 51 P HA 0.155 nan 4.420 nan 0.000 0.220 51 P C 1.370 178.586 177.300 -0.139 0.000 1.152 51 P CA 0.638 63.639 63.100 -0.165 0.000 0.812 51 P CB -0.103 31.539 31.700 -0.096 0.000 0.792 52 I N -0.401 120.089 120.570 -0.133 0.000 2.163 52 I HA -0.178 3.992 4.170 -0.000 0.000 0.240 52 I C 2.131 178.209 176.117 -0.065 0.000 1.081 52 I CA 1.400 62.654 61.300 -0.077 0.000 1.353 52 I CB -0.504 37.466 38.000 -0.051 0.000 1.054 52 I HN -0.091 nan 8.210 nan 0.000 0.407 53 E N 0.522 120.664 120.200 -0.097 0.000 2.299 53 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 53 E C 1.587 178.181 176.600 -0.011 0.000 0.998 53 E CA 0.906 57.310 56.400 0.007 0.000 0.851 53 E CB 0.016 29.841 29.700 0.208 0.000 0.795 53 E HN 0.572 nan 8.360 nan 0.000 0.492 54 G N 1.727 110.428 108.800 -0.166 0.000 2.132 54 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.234 54 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.234 54 G C -0.000 174.876 174.900 -0.039 0.000 0.989 54 G CA 0.284 45.327 45.100 -0.095 0.000 0.676 54 G HN 0.245 nan 8.290 nan 0.000 0.522 55 F N -0.051 119.903 119.950 0.006 0.000 2.421 55 F HA 0.747 5.274 4.527 -0.000 0.000 0.337 55 F C -0.307 175.481 175.800 -0.019 0.000 1.105 55 F CA -2.616 55.382 58.000 -0.005 0.000 1.049 55 F CB 1.316 40.311 39.000 -0.008 0.000 1.139 55 F HN -0.093 nan 8.300 nan 0.000 0.479 56 D N 4.082 124.590 120.400 0.179 0.000 2.518 56 D HA 0.307 4.947 4.640 -0.000 0.000 0.230 56 D C -0.732 175.632 176.300 0.107 0.000 1.138 56 D CA 0.258 54.316 54.000 0.096 0.000 0.964 56 D CB 1.405 42.239 40.800 0.057 0.000 1.011 56 D HN 0.587 nan 8.370 nan 0.000 0.517 57 V N -0.202 119.783 119.914 0.118 0.000 2.686 57 V HA 0.540 4.660 4.120 -0.000 0.000 0.306 57 V C -0.304 175.645 176.094 -0.241 0.000 1.065 57 V CA -1.197 61.100 62.300 -0.005 0.000 0.894 57 V CB 2.115 33.938 31.823 -0.000 0.000 1.004 57 V HN 0.099 nan 8.190 nan 0.000 0.424 58 R N 3.187 123.556 120.500 -0.218 0.000 2.316 58 R HA 0.655 4.995 4.340 -0.000 0.000 0.314 58 R C -0.821 175.324 176.300 -0.258 0.000 1.069 58 R CA -0.274 55.636 56.100 -0.317 0.000 0.959 58 R CB 1.474 31.751 30.300 -0.039 0.000 0.987 58 R HN 0.714 nan 8.270 nan 0.000 0.446 59 V N 3.312 123.007 119.914 -0.366 0.000 2.350 59 V HA 0.341 4.461 4.120 -0.000 0.000 0.285 59 V C -0.052 176.091 176.094 0.082 0.000 1.014 59 V CA -0.710 61.529 62.300 -0.103 0.000 0.831 59 V CB 1.510 33.281 31.823 -0.086 0.000 1.000 59 V HN 0.922 nan 8.190 nan 0.000 0.433 60 T N 1.250 115.836 114.554 0.054 0.000 2.861 60 T HA 0.752 5.102 4.350 -0.000 0.000 0.287 60 T C 0.095 174.807 174.700 0.021 0.000 1.003 60 T CA -0.505 61.638 62.100 0.071 0.000 0.977 60 T CB 1.821 70.730 68.868 0.069 0.000 0.996 60 T HN 0.811 nan 8.240 nan 0.000 0.448 61 G N 0.634 109.444 108.800 0.016 0.000 2.400 61 G HA2 0.586 4.546 3.960 -0.000 0.000 0.301 61 G HA3 0.586 4.546 3.960 -0.000 0.000 0.301 61 G C -0.643 174.240 174.900 -0.028 0.000 1.154 61 G CA -0.515 44.575 45.100 -0.016 0.000 0.852 61 G HN 0.960 nan 8.290 nan 0.000 0.511 62 T N -0.717 113.803 114.554 -0.055 0.000 2.802 62 T HA 0.367 4.717 4.350 -0.000 0.000 0.311 62 T C 0.053 174.696 174.700 -0.094 0.000 1.405 62 T CA -0.717 61.344 62.100 -0.065 0.000 1.016 62 T CB 1.271 70.098 68.868 -0.069 0.000 1.352 62 T HN 0.455 nan 8.240 nan 0.000 0.498 63 N N 0.957 119.609 118.700 -0.080 0.000 2.159 63 N HA 0.224 4.964 4.740 -0.000 0.000 0.217 63 N C -0.681 174.783 175.510 -0.077 0.000 1.223 63 N CA -0.287 52.714 53.050 -0.081 0.000 0.896 63 N CB 0.459 38.924 38.487 -0.037 0.000 1.064 63 N HN 0.418 nan 8.380 nan 0.000 0.518 64 N N -0.043 118.608 118.700 -0.082 0.000 2.407 64 N HA 0.135 4.875 4.740 -0.000 0.000 0.277 64 N C -0.053 175.423 175.510 -0.056 0.000 0.995 64 N CA -0.478 52.559 53.050 -0.023 0.000 0.903 64 N CB 0.645 39.138 38.487 0.011 0.000 1.218 64 N HN -0.041 nan 8.380 nan 0.000 0.487 65 Y N 2.329 122.630 120.300 0.001 0.000 2.403 65 Y HA -0.084 4.466 4.550 -0.000 0.000 0.291 65 Y C 2.173 178.077 175.900 0.007 0.000 1.143 65 Y CA 1.415 59.517 58.100 0.002 0.000 1.257 65 Y CB -0.076 38.384 38.460 0.000 0.000 0.984 65 Y HN 0.780 nan 8.280 nan 0.000 0.550 66 A N -0.088 122.812 122.820 0.133 0.000 2.019 66 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 66 A C 1.788 179.403 177.584 0.051 0.000 1.164 66 A CA 1.896 53.983 52.037 0.084 0.000 0.644 66 A CB -0.475 18.562 19.000 0.060 0.000 0.805 66 A HN 0.345 nan 8.150 nan 0.000 0.449 67 D N -0.524 119.891 120.400 0.025 0.000 2.312 67 D HA -0.078 4.562 4.640 -0.000 0.000 0.211 67 D C 1.860 178.165 176.300 0.007 0.000 0.964 67 D CA 1.662 55.667 54.000 0.007 0.000 0.877 67 D CB -0.260 40.531 40.800 -0.015 0.000 0.924 67 D HN 0.655 nan 8.370 nan 0.000 0.515 68 T N -2.070 112.494 114.554 0.016 0.000 3.107 68 T HA 0.365 4.715 4.350 -0.000 0.000 0.249 68 T C 0.936 175.668 174.700 0.053 0.000 1.096 68 T CA -0.207 61.908 62.100 0.025 0.000 1.012 68 T CB 0.099 68.985 68.868 0.029 0.000 0.977 68 T HN 0.041 nan 8.240 nan 0.000 0.527 69 A N 2.279 125.133 122.820 0.057 0.000 2.561 69 A HA 0.283 4.603 4.320 -0.000 0.000 0.234 69 A C 0.977 178.590 177.584 0.047 0.000 1.055 69 A CA -0.018 52.054 52.037 0.058 0.000 0.756 69 A CB -0.482 18.548 19.000 0.049 0.000 0.986 69 A HN 0.594 nan 8.150 nan 0.000 0.505 70 N N 0.151 118.881 118.700 0.051 0.000 2.725 70 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 70 N C -0.138 175.397 175.510 0.042 0.000 1.103 70 N CA 1.209 54.284 53.050 0.042 0.000 0.707 70 N CB -1.552 36.952 38.487 0.029 0.000 1.043 70 N HN 0.613 nan 8.380 nan 0.000 0.553 71 S N 0.213 115.944 115.700 0.052 0.000 2.585 71 S HA 0.099 4.569 4.470 -0.000 0.000 0.273 71 S C 1.245 175.876 174.600 0.051 0.000 1.339 71 S CA -0.455 57.773 58.200 0.046 0.000 1.028 71 S CB 1.132 64.360 63.200 0.048 0.000 0.906 71 S HN 0.123 nan 8.310 nan 0.000 0.528 72 D N 0.293 120.717 120.400 0.039 0.000 2.240 72 D HA 0.104 4.744 4.640 -0.000 0.000 0.206 72 D C -0.092 176.237 176.300 0.049 0.000 0.963 72 D CA 0.946 54.969 54.000 0.040 0.000 0.863 72 D CB 0.440 41.255 40.800 0.026 0.000 0.973 72 D HN 0.167 nan 8.370 nan 0.000 0.501 73 V N 1.500 121.439 119.914 0.042 0.000 2.808 73 V HA 0.356 4.476 4.120 -0.000 0.000 0.308 73 V C -0.625 175.487 176.094 0.029 0.000 1.099 73 V CA -0.693 61.629 62.300 0.038 0.000 0.920 73 V CB 2.986 34.823 31.823 0.023 0.000 1.014 73 V HN -0.094 nan 8.190 nan 0.000 0.425 74 I N 4.142 124.725 120.570 0.022 0.000 2.389 74 I HA 0.508 4.678 4.170 -0.000 0.000 0.288 74 I C -0.695 175.415 176.117 -0.012 0.000 0.999 74 I CA -0.839 60.464 61.300 0.006 0.000 1.129 74 I CB 2.025 40.023 38.000 -0.004 0.000 1.288 74 I HN 0.257 nan 8.210 nan 0.000 0.444 75 V N 7.300 127.208 119.914 -0.010 0.000 2.435 75 V HA 0.348 4.468 4.120 -0.000 0.000 0.290 75 V C -0.045 176.040 176.094 -0.016 0.000 1.030 75 V CA -0.627 61.665 62.300 -0.014 0.000 0.881 75 V CB 2.076 33.897 31.823 -0.004 0.000 0.983 75 V HN 0.386 nan 8.190 nan 0.000 0.445 76 V N 4.573 124.473 119.914 -0.024 0.000 2.334 76 V HA 0.424 4.544 4.120 -0.000 0.000 0.281 76 V C 0.574 176.660 176.094 -0.012 0.000 1.016 76 V CA -0.157 62.133 62.300 -0.018 0.000 0.832 76 V CB 1.313 33.116 31.823 -0.033 0.000 0.999 76 V HN 1.035 nan 8.190 nan 0.000 0.439 77 T N -1.390 113.163 114.554 -0.002 0.000 3.487 77 T HA 0.085 4.435 4.350 -0.000 0.000 0.287 77 T C 0.986 175.692 174.700 0.009 0.000 1.004 77 T CA 0.271 62.375 62.100 0.007 0.000 0.977 77 T CB 0.240 69.116 68.868 0.014 0.000 1.180 77 T HN 0.599 nan 8.240 nan 0.000 0.490 78 S N -0.086 115.620 115.700 0.009 0.000 2.548 78 S HA 0.370 4.840 4.470 -0.000 0.000 0.215 78 S C 1.371 175.982 174.600 0.017 0.000 0.976 78 S CA -0.211 57.997 58.200 0.013 0.000 0.908 78 S CB -0.212 63.003 63.200 0.025 0.000 0.781 78 S HN 0.747 nan 8.310 nan 0.000 0.519 79 G N 1.192 110.004 108.800 0.019 0.000 2.594 79 G HA2 0.519 4.479 3.960 -0.000 0.000 0.243 79 G HA3 0.519 4.479 3.960 -0.000 0.000 0.243 79 G C 0.013 174.931 174.900 0.030 0.000 1.229 79 G CA -0.242 44.871 45.100 0.023 0.000 0.843 79 G HN 0.613 nan 8.290 nan 0.000 0.578 80 A N 2.510 125.347 122.820 0.029 0.000 2.388 80 A HA 0.663 4.983 4.320 -0.000 0.000 0.257 80 A C -1.614 175.994 177.584 0.040 0.000 1.095 80 A CA -1.032 51.026 52.037 0.034 0.000 0.791 80 A CB 0.544 19.560 19.000 0.028 0.000 1.029 80 A HN 0.600 nan 8.150 nan 0.000 0.489 81 P HA 0.387 nan 4.420 nan 0.000 0.283 81 P C -0.790 176.532 177.300 0.036 0.000 1.271 81 P CA -0.643 62.486 63.100 0.048 0.000 0.841 81 P CB 1.023 32.758 31.700 0.058 0.000 1.122 82 R N 0.804 121.323 120.500 0.032 0.000 2.543 82 R HA 0.536 4.876 4.340 -0.000 0.000 0.268 82 R C -0.092 176.218 176.300 0.017 0.000 1.067 82 R CA -0.781 55.334 56.100 0.023 0.000 1.142 82 R CB 0.431 30.743 30.300 0.021 0.000 1.110 82 R HN 0.278 nan 8.270 nan 0.000 0.549 83 K N 0.554 120.963 120.400 0.014 0.000 2.306 83 K HA 0.455 4.775 4.320 -0.000 0.000 0.236 83 K C -2.497 174.108 176.600 0.008 0.000 1.013 83 K CA -2.593 53.700 56.287 0.011 0.000 0.857 83 K CB 1.144 33.651 32.500 0.013 0.000 1.214 83 K HN 0.530 nan 8.250 nan 0.000 0.449 84 P HA -0.018 nan 4.420 nan 0.000 0.261 84 P C 0.499 177.802 177.300 0.005 0.000 1.183 84 P CA 0.847 63.950 63.100 0.005 0.000 0.761 84 P CB 0.238 31.941 31.700 0.005 0.000 0.785 85 G N 2.016 110.818 108.800 0.004 0.000 2.195 85 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.224 85 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.224 85 G C 0.026 174.928 174.900 0.003 0.000 0.990 85 G CA -0.158 44.944 45.100 0.003 0.000 0.639 85 G HN 0.474 nan 8.290 nan 0.000 0.514 86 M N 1.166 120.768 119.600 0.005 0.000 2.654 86 M HA 0.636 5.116 4.480 -0.000 0.000 0.310 86 M C 0.726 177.028 176.300 0.003 0.000 1.211 86 M CA -0.361 54.943 55.300 0.005 0.000 0.947 86 M CB 2.014 34.619 32.600 0.009 0.000 1.647 86 M HN 0.438 nan 8.290 nan 0.000 0.481 87 S N -0.151 115.551 115.700 0.003 0.000 2.664 87 S HA 0.510 4.980 4.470 -0.000 0.000 0.304 87 S C 0.490 175.093 174.600 0.006 0.000 1.099 87 S CA -0.965 57.234 58.200 -0.001 0.000 1.003 87 S CB 1.762 64.961 63.200 -0.002 0.000 1.092 87 S HN 0.758 nan 8.310 nan 0.000 0.525 88 R N 0.386 120.888 120.500 0.004 0.000 2.120 88 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 88 R C 1.506 177.821 176.300 0.025 0.000 1.123 88 R CA 1.595 57.708 56.100 0.022 0.000 0.975 88 R CB -0.400 29.917 30.300 0.028 0.000 0.866 88 R HN 0.685 nan 8.270 nan 0.000 0.446 89 E N 0.748 120.959 120.200 0.018 0.000 2.153 89 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 89 E C 1.301 177.911 176.600 0.016 0.000 0.988 89 E CA 1.018 57.430 56.400 0.019 0.000 0.811 89 E CB -0.174 29.534 29.700 0.014 0.000 0.746 89 E HN 0.228 nan 8.360 nan 0.000 0.466 90 D N -0.065 120.343 120.400 0.014 0.000 2.354 90 D HA -0.118 4.522 4.640 -0.000 0.000 0.216 90 D C 1.256 177.566 176.300 0.015 0.000 0.970 90 D CA 0.719 54.726 54.000 0.012 0.000 0.905 90 D CB 0.078 40.884 40.800 0.011 0.000 0.903 90 D HN 0.267 nan 8.370 nan 0.000 0.508 91 L N 0.120 121.355 121.223 0.019 0.000 2.585 91 L HA 0.188 4.528 4.340 -0.000 0.000 0.226 91 L C 2.235 179.117 176.870 0.021 0.000 1.113 91 L CA -0.146 54.707 54.840 0.021 0.000 0.876 91 L CB 0.206 42.281 42.059 0.027 0.000 1.072 91 L HN -0.068 nan 8.230 nan 0.000 0.468 92 I N 0.785 121.367 120.570 0.020 0.000 2.248 92 I HA -0.359 3.811 4.170 -0.000 0.000 0.248 92 I C 2.653 178.779 176.117 0.015 0.000 1.107 92 I CA 1.504 62.815 61.300 0.019 0.000 1.373 92 I CB 0.186 38.196 38.000 0.018 0.000 1.055 92 I HN 0.238 nan 8.210 nan 0.000 0.418 93 K N 0.577 120.984 120.400 0.013 0.000 1.984 93 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 93 K C 1.787 178.394 176.600 0.011 0.000 1.046 93 K CA 2.235 58.528 56.287 0.011 0.000 0.934 93 K CB -0.853 31.652 32.500 0.009 0.000 0.717 93 K HN 0.226 nan 8.250 nan 0.000 0.438 94 V N 1.937 121.858 119.914 0.012 0.000 2.287 94 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 94 V C 1.826 177.927 176.094 0.013 0.000 1.053 94 V CA 2.304 64.611 62.300 0.012 0.000 1.027 94 V CB -0.769 31.062 31.823 0.014 0.000 0.646 94 V HN 0.396 nan 8.190 nan 0.000 0.447 95 N N 0.116 118.825 118.700 0.015 0.000 2.396 95 N HA -0.011 4.729 4.740 -0.000 0.000 0.180 95 N C 1.727 177.244 175.510 0.011 0.000 1.028 95 N CA 1.255 54.314 53.050 0.015 0.000 0.893 95 N CB -0.428 38.070 38.487 0.019 0.000 0.967 95 N HN 0.498 nan 8.380 nan 0.000 0.440 96 A N 0.988 123.815 122.820 0.012 0.000 1.898 96 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 96 A C 1.762 179.349 177.584 0.005 0.000 1.181 96 A CA 1.420 53.463 52.037 0.010 0.000 0.620 96 A CB -0.339 18.668 19.000 0.013 0.000 0.819 96 A HN 0.099 nan 8.150 nan 0.000 0.442 97 D N 0.177 120.581 120.400 0.005 0.000 2.084 97 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 97 D C 1.940 178.240 176.300 0.000 0.000 0.990 97 D CA 1.317 55.318 54.000 0.002 0.000 0.826 97 D CB -0.378 40.424 40.800 0.004 0.000 0.971 97 D HN 0.508 nan 8.370 nan 0.000 0.453 98 I N 1.074 121.648 120.570 0.006 0.000 2.163 98 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 98 I C 2.380 178.499 176.117 0.005 0.000 1.085 98 I CA 1.190 62.496 61.300 0.010 0.000 1.347 98 I CB -0.505 37.505 38.000 0.016 0.000 1.044 98 I HN -0.010 nan 8.210 nan 0.000 0.408 99 T N 0.281 114.834 114.554 -0.002 0.000 2.684 99 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 99 T C 1.991 176.674 174.700 -0.029 0.000 1.036 99 T CA 1.514 63.606 62.100 -0.015 0.000 1.148 99 T CB -0.351 68.506 68.868 -0.018 0.000 0.863 99 T HN 0.325 nan 8.240 nan 0.000 0.436 100 R N 1.041 121.526 120.500 -0.025 0.000 2.083 100 R HA -0.086 4.254 4.340 -0.000 0.000 0.237 100 R C 2.625 178.893 176.300 -0.054 0.000 1.137 100 R CA 1.543 57.622 56.100 -0.036 0.000 0.951 100 R CB -0.544 29.743 30.300 -0.022 0.000 0.851 100 R HN 0.369 nan 8.270 nan 0.000 0.434 101 A N 0.634 123.427 122.820 -0.044 0.000 1.865 101 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 101 A C 2.554 180.073 177.584 -0.110 0.000 1.191 101 A CA 1.793 53.790 52.037 -0.066 0.000 0.623 101 A CB -1.109 17.874 19.000 -0.029 0.000 0.826 101 A HN 0.637 nan 8.150 nan 0.000 0.444 102 C N -0.408 118.868 119.300 -0.040 0.000 2.432 102 C HA -0.070 4.390 4.460 -0.000 0.000 0.277 102 C C 2.553 177.502 174.990 -0.068 0.000 1.249 102 C CA 0.766 59.788 59.018 0.008 0.000 1.725 102 C CB -1.189 26.611 27.740 0.100 0.000 2.028 102 C HN 0.580 nan 8.230 nan 0.000 0.477 103 I N 2.581 123.103 120.570 -0.081 0.000 2.286 103 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 103 I C 2.672 178.706 176.117 -0.137 0.000 1.115 103 I CA 2.173 63.401 61.300 -0.119 0.000 1.392 103 I CB -1.580 36.337 38.000 -0.137 0.000 1.065 103 I HN 0.460 nan 8.210 nan 0.000 0.418 104 S N 0.633 116.252 115.700 -0.135 0.000 2.399 104 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 104 S C 1.769 176.267 174.600 -0.170 0.000 1.022 104 S CA 0.862 58.988 58.200 -0.125 0.000 0.983 104 S CB -0.436 62.701 63.200 -0.106 0.000 0.803 104 S HN 0.570 nan 8.310 nan 0.000 0.480 105 Q N 0.925 120.540 119.800 -0.308 0.000 2.165 105 Q HA 0.277 4.617 4.340 -0.000 0.000 0.197 105 Q C 2.600 178.443 176.000 -0.261 0.000 0.952 105 Q CA 1.023 56.551 55.803 -0.459 0.000 0.848 105 Q CB -0.349 27.705 28.738 -1.140 0.000 0.931 105 Q HN 0.694 nan 8.270 nan 0.000 0.470 106 A N 1.413 124.152 122.820 -0.136 0.000 1.874 106 A HA 0.062 4.382 4.320 -0.000 0.000 0.214 106 A C 2.353 179.971 177.584 0.058 0.000 1.189 106 A CA 1.214 53.314 52.037 0.105 0.000 0.615 106 A CB -0.759 18.362 19.000 0.201 0.000 0.830 106 A HN 0.332 nan 8.150 nan 0.000 0.443 107 A N 0.622 123.429 122.820 -0.021 0.000 1.903 107 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 107 A C 0.210 177.934 177.584 0.233 0.000 1.191 107 A CA 2.190 54.234 52.037 0.012 0.000 0.638 107 A CB -1.848 17.046 19.000 -0.177 0.000 0.823 107 A HN 0.455 nan 8.150 nan 0.000 0.451 108 P HA -0.090 nan 4.420 nan 0.000 0.218 108 P C 1.202 178.562 177.300 0.100 0.000 1.149 108 P CA 0.801 63.970 63.100 0.114 0.000 0.817 108 P CB -0.113 31.616 31.700 0.049 0.000 0.785 109 L N -2.091 119.192 121.223 0.099 0.000 2.395 109 L HA 0.037 4.377 4.340 -0.000 0.000 0.218 109 L C 0.487 177.416 176.870 0.099 0.000 1.130 109 L CA 0.939 55.832 54.840 0.089 0.000 0.826 109 L CB -0.273 41.843 42.059 0.095 0.000 0.941 109 L HN -0.150 nan 8.230 nan 0.000 0.451 110 S N -0.213 115.576 115.700 0.149 0.000 2.128 110 S HA 0.221 4.691 4.470 -0.000 0.000 0.157 110 S C -1.664 173.069 174.600 0.222 0.000 1.650 110 S CA -0.727 57.565 58.200 0.154 0.000 1.269 110 S CB 0.829 64.120 63.200 0.153 0.000 1.227 110 S HN 0.051 nan 8.310 nan 0.000 0.405 111 P HA -0.096 nan 4.420 nan 0.000 0.221 111 P C 0.388 177.481 177.300 -0.344 0.000 1.145 111 P CA 1.126 64.116 63.100 -0.184 0.000 0.795 111 P CB 0.138 31.752 31.700 -0.144 0.000 0.775 112 N N -0.590 118.044 118.700 -0.109 0.000 2.230 112 N HA 0.168 4.908 4.740 -0.000 0.000 0.202 112 N C 0.774 176.297 175.510 0.020 0.000 1.119 112 N CA -0.027 52.971 53.050 -0.088 0.000 0.851 112 N CB 0.417 38.876 38.487 -0.047 0.000 0.990 112 N HN 0.138 nan 8.380 nan 0.000 0.497 113 A N 0.497 123.406 122.820 0.147 0.000 2.313 113 A HA 0.475 4.795 4.320 -0.000 0.000 0.261 113 A C 0.221 177.962 177.584 0.262 0.000 1.090 113 A CA -0.219 51.938 52.037 0.201 0.000 0.807 113 A CB 0.729 19.856 19.000 0.212 0.000 1.055 113 A HN -0.024 nan 8.150 nan 0.000 0.492 114 V N 1.778 121.785 119.914 0.156 0.000 2.398 114 V HA 0.301 4.421 4.120 -0.000 0.000 0.286 114 V C -0.174 175.964 176.094 0.074 0.000 1.026 114 V CA -0.105 62.273 62.300 0.129 0.000 0.868 114 V CB 1.107 32.976 31.823 0.077 0.000 0.982 114 V HN 0.640 nan 8.190 nan 0.000 0.443 115 I N 6.003 126.590 120.570 0.028 0.000 2.353 115 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 115 I C -0.379 175.708 176.117 -0.050 0.000 0.992 115 I CA -0.242 61.021 61.300 -0.061 0.000 1.268 115 I CB 1.359 39.239 38.000 -0.200 0.000 1.387 115 I HN 0.414 nan 8.210 nan 0.000 0.478 116 I N 6.803 127.345 120.570 -0.047 0.000 2.390 116 I HA 0.249 4.419 4.170 -0.000 0.000 0.283 116 I C -0.121 175.959 176.117 -0.062 0.000 1.016 116 I CA -0.590 60.683 61.300 -0.045 0.000 1.151 116 I CB 1.532 39.516 38.000 -0.026 0.000 1.293 116 I HN 0.544 nan 8.210 nan 0.000 0.458 117 M N 6.794 126.343 119.600 -0.085 0.000 2.235 117 M HA 0.266 4.746 4.480 -0.000 0.000 0.351 117 M C -0.112 176.144 176.300 -0.074 0.000 1.178 117 M CA 0.611 55.859 55.300 -0.087 0.000 1.143 117 M CB 1.275 33.802 32.600 -0.122 0.000 1.530 117 M HN 0.422 nan 8.290 nan 0.000 0.461 118 V N 1.741 121.621 119.914 -0.057 0.000 3.368 118 V HA 0.200 4.320 4.120 -0.000 0.000 0.255 118 V C 0.252 176.326 176.094 -0.033 0.000 1.466 118 V CA -0.225 62.043 62.300 -0.053 0.000 1.095 118 V CB -0.117 31.689 31.823 -0.030 0.000 0.899 118 V HN 0.807 nan 8.190 nan 0.000 0.440 119 N N 2.901 121.590 118.700 -0.019 0.000 2.356 119 N HA 0.022 4.762 4.740 -0.000 0.000 0.252 119 N C -0.213 175.305 175.510 0.014 0.000 1.241 119 N CA 0.629 53.680 53.050 0.002 0.000 0.861 119 N CB -0.020 38.468 38.487 0.000 0.000 1.075 119 N HN 0.322 nan 8.380 nan 0.000 0.461 120 N N 1.729 120.453 118.700 0.039 0.000 2.492 120 N HA 0.352 5.092 4.740 -0.000 0.000 0.289 120 N C -2.536 173.003 175.510 0.049 0.000 1.133 120 N CA -1.338 51.750 53.050 0.064 0.000 0.961 120 N CB 1.060 39.602 38.487 0.091 0.000 1.186 120 N HN 0.302 nan 8.380 nan 0.000 0.493 121 P HA -0.011 nan 4.420 nan 0.000 0.276 121 P C 1.290 178.635 177.300 0.075 0.000 1.264 121 P CA -0.333 62.811 63.100 0.074 0.000 0.769 121 P CB 0.875 32.610 31.700 0.059 0.000 0.840 122 L N 4.388 125.669 121.223 0.097 0.000 1.991 122 L HA -0.228 4.112 4.340 -0.000 0.000 0.221 122 L C 1.509 178.410 176.870 0.051 0.000 1.079 122 L CA 2.367 57.236 54.840 0.048 0.000 0.778 122 L CB -1.032 41.033 42.059 0.009 0.000 0.893 122 L HN 0.384 nan 8.230 nan 0.000 0.437 123 D N -0.311 120.154 120.400 0.108 0.000 2.123 123 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 123 D C 2.032 178.436 176.300 0.172 0.000 0.992 123 D CA 1.534 55.633 54.000 0.166 0.000 0.833 123 D CB 0.176 41.107 40.800 0.219 0.000 0.954 123 D HN 0.520 nan 8.370 nan 0.000 0.455 124 A N 1.275 124.171 122.820 0.126 0.000 1.897 124 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 124 A C 2.212 179.853 177.584 0.096 0.000 1.181 124 A CA 1.041 53.145 52.037 0.112 0.000 0.620 124 A CB -0.297 18.740 19.000 0.062 0.000 0.821 124 A HN 0.052 nan 8.150 nan 0.000 0.443 125 M N -0.085 119.541 119.600 0.044 0.000 2.229 125 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 125 M C 2.008 178.271 176.300 -0.062 0.000 1.063 125 M CA 1.744 57.044 55.300 0.002 0.000 1.114 125 M CB -1.859 30.736 32.600 -0.009 0.000 1.387 125 M HN 0.416 nan 8.290 nan 0.000 0.420 126 T N -0.713 113.768 114.554 -0.121 0.000 2.904 126 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 126 T C 1.679 176.061 174.700 -0.529 0.000 1.059 126 T CA 0.898 62.777 62.100 -0.368 0.000 1.137 126 T CB -0.357 68.218 68.868 -0.488 0.000 0.879 126 T HN 0.297 nan 8.240 nan 0.000 0.467 127 Y N 1.650 121.770 120.300 -0.301 0.000 2.163 127 Y HA -0.046 4.504 4.550 -0.000 0.000 0.288 127 Y C 2.126 178.005 175.900 -0.036 0.000 1.136 127 Y CA 0.758 58.854 58.100 -0.008 0.000 1.147 127 Y CB -0.536 38.052 38.460 0.214 0.000 0.987 127 Y HN 0.071 nan 8.280 nan 0.000 0.509 128 L N 0.677 122.012 121.223 0.186 0.000 2.012 128 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 128 L C 2.438 179.288 176.870 -0.035 0.000 1.073 128 L CA 2.321 57.221 54.840 0.099 0.000 0.748 128 L CB -1.440 40.656 42.059 0.060 0.000 0.891 128 L HN 0.257 nan 8.230 nan 0.000 0.431 129 A N -0.614 122.139 122.820 -0.111 0.000 1.940 129 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 129 A C 2.438 179.900 177.584 -0.203 0.000 1.176 129 A CA 1.969 53.904 52.037 -0.170 0.000 0.631 129 A CB -1.190 17.685 19.000 -0.207 0.000 0.814 129 A HN 0.612 nan 8.150 nan 0.000 0.446 130 A N -0.573 122.108 122.820 -0.231 0.000 1.969 130 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 130 A C 1.991 179.482 177.584 -0.155 0.000 1.169 130 A CA 1.831 53.754 52.037 -0.190 0.000 0.635 130 A CB -0.410 18.488 19.000 -0.169 0.000 0.810 130 A HN 0.682 nan 8.150 nan 0.000 0.445 131 E N -0.382 119.729 120.200 -0.149 0.000 2.028 131 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 131 E C 1.798 178.373 176.600 -0.043 0.000 0.984 131 E CA 1.256 57.608 56.400 -0.080 0.000 0.800 131 E CB -0.100 29.601 29.700 0.002 0.000 0.758 131 E HN 0.238 nan 8.360 nan 0.000 0.448 132 V N 1.179 121.064 119.914 -0.049 0.000 2.490 132 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 132 V C 2.453 178.515 176.094 -0.053 0.000 1.061 132 V CA 1.951 64.223 62.300 -0.047 0.000 1.064 132 V CB -0.466 31.320 31.823 -0.060 0.000 0.670 132 V HN 0.450 nan 8.190 nan 0.000 0.461 133 S N -0.235 115.409 115.700 -0.092 0.000 2.406 133 S HA 0.174 4.644 4.470 -0.000 0.000 0.224 133 S C 1.820 176.516 174.600 0.159 0.000 1.030 133 S CA 0.874 59.027 58.200 -0.079 0.000 0.958 133 S CB 0.188 63.113 63.200 -0.459 0.000 0.811 133 S HN 1.200 nan 8.310 nan 0.000 0.489 134 G N 0.730 109.591 108.800 0.102 0.000 2.153 134 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.252 134 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.252 134 G C -0.126 174.908 174.900 0.223 0.000 0.994 134 G CA 0.214 45.386 45.100 0.120 0.000 0.698 134 G HN 0.431 nan 8.290 nan 0.000 0.521 135 F N 0.761 120.676 119.950 -0.058 0.000 2.406 135 F HA 0.493 5.020 4.527 -0.000 0.000 0.327 135 F C -1.272 174.497 175.800 -0.051 0.000 1.153 135 F CA -2.526 55.448 58.000 -0.044 0.000 1.218 135 F CB 0.180 39.159 39.000 -0.034 0.000 1.215 135 F HN -0.144 nan 8.300 nan 0.000 0.570 136 P HA 0.026 nan 4.420 nan 0.000 0.265 136 P C 0.435 177.781 177.300 0.077 0.000 1.193 136 P CA -0.057 63.066 63.100 0.040 0.000 0.765 136 P CB 0.556 32.260 31.700 0.008 0.000 0.823 137 K N 2.711 123.123 120.400 0.020 0.000 2.160 137 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 137 K C 1.222 177.901 176.600 0.130 0.000 1.047 137 K CA 1.760 58.070 56.287 0.039 0.000 0.930 137 K CB -0.317 32.134 32.500 -0.081 0.000 0.720 137 K HN 0.534 nan 8.250 nan 0.000 0.450 138 E N 0.202 120.462 120.200 0.101 0.000 2.338 138 E HA -0.080 4.270 4.350 -0.000 0.000 0.197 138 E C 1.288 177.956 176.600 0.114 0.000 1.007 138 E CA 0.669 57.131 56.400 0.104 0.000 0.849 138 E CB -0.082 29.660 29.700 0.070 0.000 0.774 138 E HN 0.206 nan 8.360 nan 0.000 0.506 139 R N 0.468 121.046 120.500 0.131 0.000 2.427 139 R HA 0.222 4.562 4.340 -0.000 0.000 0.262 139 R C -0.525 175.867 176.300 0.153 0.000 0.943 139 R CA 0.043 56.235 56.100 0.153 0.000 1.081 139 R CB 0.873 31.290 30.300 0.196 0.000 1.166 139 R HN -0.018 nan 8.270 nan 0.000 0.534 140 V N 3.510 123.506 119.914 0.135 0.000 2.419 140 V HA 0.394 4.514 4.120 -0.000 0.000 0.287 140 V C -0.135 176.015 176.094 0.093 0.000 1.017 140 V CA -0.790 61.539 62.300 0.048 0.000 0.844 140 V CB 1.512 33.327 31.823 -0.014 0.000 1.011 140 V HN 0.142 nan 8.190 nan 0.000 0.429 141 I N 1.365 121.953 120.570 0.030 0.000 3.002 141 I HA 1.049 5.219 4.170 -0.000 0.000 0.310 141 I C 0.157 176.255 176.117 -0.033 0.000 1.087 141 I CA -0.929 60.413 61.300 0.069 0.000 1.017 141 I CB 2.638 40.693 38.000 0.091 0.000 1.226 141 I HN 0.563 nan 8.210 nan 0.000 0.443 142 G N 1.888 110.684 108.800 -0.007 0.000 2.452 142 G HA2 0.430 4.390 3.960 -0.000 0.000 0.324 142 G HA3 0.430 4.390 3.960 -0.000 0.000 0.324 142 G C -1.397 173.470 174.900 -0.055 0.000 1.214 142 G CA -0.384 44.683 45.100 -0.055 0.000 0.947 142 G HN 0.606 nan 8.290 nan 0.000 0.478 143 Q N 0.696 120.441 119.800 -0.091 0.000 2.274 143 Q HA 0.640 4.980 4.340 -0.000 0.000 0.256 143 Q C 0.130 176.003 176.000 -0.213 0.000 0.927 143 Q CA 0.140 55.874 55.803 -0.116 0.000 0.939 143 Q CB 1.448 30.125 28.738 -0.101 0.000 1.201 143 Q HN 0.701 nan 8.270 nan 0.000 0.426 144 A N 3.242 125.933 122.820 -0.215 0.000 1.428 144 A HA 0.172 4.492 4.320 -0.000 0.000 0.209 144 A C 1.289 178.797 177.584 -0.127 0.000 1.887 144 A CA 0.670 52.491 52.037 -0.360 0.000 1.545 144 A CB -0.788 17.983 19.000 -0.383 0.000 1.456 144 A HN 0.681 nan 8.150 nan 0.000 0.330 145 G N 0.414 109.165 108.800 -0.082 0.000 2.440 145 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.218 145 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.218 145 G C 1.453 176.321 174.900 -0.054 0.000 1.154 145 G CA 1.836 46.901 45.100 -0.059 0.000 0.767 145 G HN 0.532 nan 8.290 nan 0.000 0.552 146 V N 0.810 120.684 119.914 -0.067 0.000 2.287 146 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 146 V C 2.690 178.745 176.094 -0.065 0.000 1.053 146 V CA 1.798 64.057 62.300 -0.068 0.000 1.027 146 V CB -0.473 31.302 31.823 -0.080 0.000 0.646 146 V HN 0.398 nan 8.190 nan 0.000 0.447 147 L N 0.228 121.413 121.223 -0.063 0.000 2.056 147 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 147 L C 2.109 178.977 176.870 -0.003 0.000 1.078 147 L CA 2.069 56.884 54.840 -0.041 0.000 0.749 147 L CB -0.927 41.116 42.059 -0.027 0.000 0.901 147 L HN 0.293 nan 8.230 nan 0.000 0.433 148 D N 0.224 120.646 120.400 0.037 0.000 2.097 148 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 148 D C 2.145 178.464 176.300 0.032 0.000 0.989 148 D CA 1.622 55.656 54.000 0.057 0.000 0.827 148 D CB -0.161 40.681 40.800 0.069 0.000 0.966 148 D HN 0.529 nan 8.370 nan 0.000 0.456 149 A N 0.938 123.762 122.820 0.007 0.000 2.015 149 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 149 A C 2.260 179.865 177.584 0.036 0.000 1.163 149 A CA 1.703 53.762 52.037 0.037 0.000 0.646 149 A CB -0.362 18.639 19.000 0.002 0.000 0.806 149 A HN 0.229 nan 8.150 nan 0.000 0.448 150 A N -0.121 122.676 122.820 -0.038 0.000 1.929 150 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 150 A C 2.231 179.701 177.584 -0.189 0.000 1.176 150 A CA 1.191 53.167 52.037 -0.102 0.000 0.628 150 A CB -0.373 18.556 19.000 -0.118 0.000 0.816 150 A HN 0.519 nan 8.150 nan 0.000 0.444 151 R N -2.065 118.317 120.500 -0.197 0.000 2.075 151 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 151 R C 2.145 178.037 176.300 -0.681 0.000 1.126 151 R CA 1.641 57.457 56.100 -0.475 0.000 0.963 151 R CB -0.544 29.622 30.300 -0.223 0.000 0.858 151 R HN 0.677 nan 8.270 nan 0.000 0.435 152 Y N 1.824 121.966 120.300 -0.264 0.000 2.114 152 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 152 Y C 2.216 178.054 175.900 -0.104 0.000 1.143 152 Y CA 1.562 59.636 58.100 -0.045 0.000 1.135 152 Y CB -0.153 38.319 38.460 0.020 0.000 0.980 152 Y HN -0.150 nan 8.280 nan 0.000 0.499 153 R N -0.854 119.567 120.500 -0.130 0.000 2.127 153 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 153 R C 2.143 178.289 176.300 -0.257 0.000 1.134 153 R CA 1.868 57.848 56.100 -0.201 0.000 0.975 153 R CB -0.552 29.692 30.300 -0.094 0.000 0.865 153 R HN 0.325 nan 8.270 nan 0.000 0.447 154 T N 0.460 114.813 114.554 -0.335 0.000 2.812 154 T HA -0.063 4.287 4.350 -0.000 0.000 0.264 154 T C 1.252 175.818 174.700 -0.224 0.000 1.042 154 T CA 1.103 63.009 62.100 -0.323 0.000 1.140 154 T CB -0.156 68.446 68.868 -0.444 0.000 0.870 154 T HN 0.065 nan 8.240 nan 0.000 0.445 155 F N 1.052 120.922 119.950 -0.134 0.000 2.186 155 F HA 0.163 4.690 4.527 -0.000 0.000 0.299 155 F C 2.116 177.805 175.800 -0.186 0.000 1.090 155 F CA -0.274 57.645 58.000 -0.135 0.000 1.307 155 F CB -0.981 37.951 39.000 -0.113 0.000 1.019 155 F HN 0.156 nan 8.300 nan 0.000 0.489 156 I N -0.173 120.315 120.570 -0.137 0.000 2.202 156 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 156 I C 2.654 178.683 176.117 -0.147 0.000 1.091 156 I CA 1.194 62.368 61.300 -0.209 0.000 1.368 156 I CB -0.784 36.993 38.000 -0.371 0.000 1.058 156 I HN 0.086 nan 8.210 nan 0.000 0.410 157 A N 0.737 123.467 122.820 -0.151 0.000 1.908 157 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 157 A C 2.339 179.884 177.584 -0.066 0.000 1.181 157 A CA 1.876 53.841 52.037 -0.121 0.000 0.627 157 A CB -0.638 18.291 19.000 -0.117 0.000 0.818 157 A HN 0.351 nan 8.150 nan 0.000 0.445 158 M N -1.549 118.032 119.600 -0.031 0.000 2.117 158 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 158 M C 2.207 178.511 176.300 0.006 0.000 1.065 158 M CA 1.936 57.239 55.300 0.004 0.000 1.114 158 M CB -0.261 32.370 32.600 0.053 0.000 1.361 158 M HN 0.500 nan 8.290 nan 0.000 0.408 159 E N 0.673 120.875 120.200 0.004 0.000 2.047 159 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 159 E C 1.798 178.408 176.600 0.016 0.000 0.987 159 E CA 1.802 58.206 56.400 0.007 0.000 0.799 159 E CB -0.117 29.583 29.700 0.000 0.000 0.752 159 E HN 0.402 nan 8.360 nan 0.000 0.449 160 A N -0.521 122.299 122.820 -0.000 0.000 2.123 160 A HA 0.289 4.609 4.320 -0.000 0.000 0.214 160 A C 1.653 179.263 177.584 0.043 0.000 1.152 160 A CA 0.923 52.985 52.037 0.041 0.000 0.728 160 A CB -0.674 18.302 19.000 -0.041 0.000 0.814 160 A HN 0.495 nan 8.150 nan 0.000 0.464 161 G N -0.649 108.155 108.800 0.006 0.000 2.272 161 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.280 161 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.280 161 G C 0.185 175.087 174.900 0.002 0.000 1.067 161 G CA 0.724 45.829 45.100 0.009 0.000 0.902 161 G HN 1.774 nan 8.290 nan 0.000 0.500 162 V N -3.369 116.525 119.914 -0.034 0.000 3.155 162 V HA 0.927 5.047 4.120 -0.000 0.000 0.313 162 V C 0.780 176.837 176.094 -0.062 0.000 1.162 162 V CA -0.342 61.930 62.300 -0.048 0.000 1.048 162 V CB 1.570 33.333 31.823 -0.101 0.000 1.092 162 V HN 1.304 nan 8.190 nan 0.000 0.447 163 S N 0.398 116.065 115.700 -0.055 0.000 2.533 163 S HA 0.150 4.620 4.470 -0.000 0.000 0.282 163 S C 1.144 175.698 174.600 -0.076 0.000 1.304 163 S CA -0.032 58.136 58.200 -0.054 0.000 1.063 163 S CB 0.858 64.035 63.200 -0.039 0.000 0.881 163 S HN 2.003 nan 8.310 nan 0.000 0.493 164 V N 2.971 122.840 119.914 -0.075 0.000 2.828 164 V HA -0.070 4.050 4.120 -0.000 0.000 0.260 164 V C 1.760 177.805 176.094 -0.082 0.000 1.101 164 V CA 1.830 64.076 62.300 -0.091 0.000 1.123 164 V CB -1.016 30.753 31.823 -0.091 0.000 0.704 164 V HN 0.914 nan 8.190 nan 0.000 0.493 165 E N 0.386 120.547 120.200 -0.066 0.000 2.418 165 E HA -0.092 4.258 4.350 -0.000 0.000 0.197 165 E C 0.972 177.539 176.600 -0.055 0.000 1.026 165 E CA 1.008 57.375 56.400 -0.055 0.000 0.862 165 E CB -0.037 29.639 29.700 -0.040 0.000 0.799 165 E HN 0.722 nan 8.360 nan 0.000 0.518 166 D N 0.280 120.639 120.400 -0.068 0.000 2.395 166 D HA 0.056 4.696 4.640 -0.000 0.000 0.213 166 D C -0.210 176.031 176.300 -0.098 0.000 1.110 166 D CA 0.161 54.118 54.000 -0.071 0.000 0.835 166 D CB 1.081 41.839 40.800 -0.070 0.000 0.965 166 D HN -0.084 nan 8.370 nan 0.000 0.505 167 V N 1.490 121.341 119.914 -0.104 0.000 2.394 167 V HA 0.285 4.405 4.120 -0.000 0.000 0.282 167 V C 0.107 176.165 176.094 -0.059 0.000 1.031 167 V CA -0.561 61.671 62.300 -0.112 0.000 0.881 167 V CB 1.973 33.707 31.823 -0.148 0.000 0.982 167 V HN -0.109 nan 8.190 nan 0.000 0.451 168 Q N 2.526 122.312 119.800 -0.024 0.000 2.377 168 Q HA 0.876 5.216 4.340 -0.000 0.000 0.271 168 Q C -0.769 175.279 176.000 0.080 0.000 1.077 168 Q CA -0.771 55.044 55.803 0.019 0.000 0.820 168 Q CB 2.834 31.587 28.738 0.024 0.000 1.347 168 Q HN 0.925 nan 8.270 nan 0.000 0.444 169 A N 1.852 124.735 122.820 0.105 0.000 2.555 169 A HA 0.621 4.941 4.320 -0.000 0.000 0.297 169 A C -1.729 175.901 177.584 0.077 0.000 1.060 169 A CA -0.591 51.546 52.037 0.166 0.000 0.710 169 A CB 1.620 20.844 19.000 0.373 0.000 1.282 169 A HN 0.607 nan 8.150 nan 0.000 0.399 170 M N 2.072 121.705 119.600 0.054 0.000 2.404 170 M HA 0.822 5.302 4.480 -0.000 0.000 0.338 170 M C -1.433 174.802 176.300 -0.109 0.000 1.150 170 M CA -1.259 54.024 55.300 -0.029 0.000 1.016 170 M CB 1.049 33.623 32.600 -0.043 0.000 1.672 170 M HN 0.825 nan 8.290 nan 0.000 0.448 171 L N 5.079 126.216 121.223 -0.143 0.000 2.455 171 L HA 0.699 5.039 4.340 -0.000 0.000 0.264 171 L C -1.766 174.982 176.870 -0.204 0.000 0.968 171 L CA -0.280 54.450 54.840 -0.185 0.000 0.827 171 L CB 1.855 43.812 42.059 -0.169 0.000 1.317 171 L HN 0.890 nan 8.230 nan 0.000 0.407 172 M N 2.774 122.225 119.600 -0.249 0.000 2.755 172 M HA 0.861 5.341 4.480 -0.000 0.000 0.298 172 M C 0.196 176.238 176.300 -0.431 0.000 1.251 172 M CA -0.151 54.942 55.300 -0.345 0.000 0.817 172 M CB 2.185 34.553 32.600 -0.387 0.000 1.760 172 M HN 0.822 nan 8.290 nan 0.000 0.473 173 G N -0.091 108.229 108.800 -0.801 0.000 2.566 173 G HA2 0.076 4.036 3.960 -0.000 0.000 0.599 173 G HA3 0.076 4.036 3.960 -0.000 0.000 0.599 173 G C -0.452 173.962 174.900 -0.810 0.000 1.292 173 G CA -0.706 43.726 45.100 -1.115 0.000 0.922 173 G HN 1.114 nan 8.290 nan 0.000 0.514 174 G N -1.387 107.157 108.800 -0.426 0.000 2.527 174 G HA2 0.492 4.452 3.960 -0.000 0.000 0.248 174 G HA3 0.492 4.452 3.960 -0.000 0.000 0.248 174 G C 0.079 174.962 174.900 -0.027 0.000 1.231 174 G CA 0.437 45.490 45.100 -0.078 0.000 0.838 174 G HN 1.325 nan 8.290 nan 0.000 0.570 175 H N 0.370 119.406 119.070 -0.055 0.000 3.216 175 H HA 0.487 5.043 4.556 -0.000 0.000 0.263 175 H C 0.729 176.048 175.328 -0.015 0.000 1.601 175 H CA 0.771 56.794 56.048 -0.042 0.000 1.509 175 H CB -0.419 29.328 29.762 -0.025 0.000 1.759 175 H HN 0.687 nan 8.280 nan 0.000 0.533 176 G N 2.129 110.813 108.800 -0.194 0.000 2.634 176 G HA2 0.016 3.976 3.960 -0.000 0.000 0.309 176 G HA3 0.016 3.976 3.960 -0.000 0.000 0.309 176 G C -0.053 174.773 174.900 -0.123 0.000 1.299 176 G CA -0.542 44.460 45.100 -0.162 0.000 0.798 176 G HN 0.299 nan 8.290 nan 0.000 0.490 177 D N 0.425 120.779 120.400 -0.076 0.000 2.182 177 D HA -0.059 4.581 4.640 -0.000 0.000 0.201 177 D C 1.997 178.274 176.300 -0.038 0.000 0.986 177 D CA 1.461 55.429 54.000 -0.052 0.000 0.847 177 D CB 0.258 41.039 40.800 -0.032 0.000 0.942 177 D HN 0.513 nan 8.370 nan 0.000 0.467 178 E N 0.365 120.549 120.200 -0.027 0.000 2.445 178 E HA -0.027 4.323 4.350 -0.000 0.000 0.189 178 E C 0.909 177.491 176.600 -0.029 0.000 1.069 178 E CA -0.270 56.123 56.400 -0.013 0.000 0.871 178 E CB -0.702 29.007 29.700 0.015 0.000 0.991 178 E HN 0.369 nan 8.360 nan 0.000 0.481 179 M N 1.333 120.898 119.600 -0.059 0.000 2.234 179 M HA -0.054 4.426 4.480 -0.000 0.000 0.326 179 M C -0.632 175.615 176.300 -0.089 0.000 1.077 179 M CA 0.605 55.851 55.300 -0.091 0.000 1.052 179 M CB 0.599 33.144 32.600 -0.092 0.000 1.607 179 M HN -0.163 nan 8.290 nan 0.000 0.445 180 V N 7.369 127.208 119.914 -0.126 0.000 2.235 180 V HA 0.346 4.466 4.120 -0.000 0.000 0.266 180 V C -2.138 173.863 176.094 -0.155 0.000 1.055 180 V CA -1.370 60.860 62.300 -0.118 0.000 0.844 180 V CB 0.362 32.119 31.823 -0.110 0.000 1.097 180 V HN 0.731 nan 8.190 nan 0.000 0.453 181 P HA 0.238 nan 4.420 nan 0.000 0.275 181 P C -0.619 176.533 177.300 -0.247 0.000 1.227 181 P CA -0.069 62.844 63.100 -0.311 0.000 0.781 181 P CB 1.363 32.798 31.700 -0.442 0.000 0.906 182 L N 5.646 126.734 121.223 -0.225 0.000 2.371 182 L HA 0.268 4.608 4.340 -0.000 0.000 0.262 182 L C -1.501 175.397 176.870 0.047 0.000 1.054 182 L CA -1.900 52.930 54.840 -0.017 0.000 0.924 182 L CB 1.255 43.376 42.059 0.104 0.000 1.295 182 L HN 0.168 nan 8.230 nan 0.000 0.441 183 P HA -0.204 nan 4.420 nan 0.000 0.216 183 P C 1.564 178.933 177.300 0.116 0.000 1.150 183 P CA 1.185 64.373 63.100 0.147 0.000 0.843 183 P CB 0.132 31.918 31.700 0.143 0.000 0.787 184 R N -1.361 119.180 120.500 0.069 0.000 2.189 184 R HA -0.038 4.302 4.340 -0.000 0.000 0.223 184 R C 0.533 176.678 176.300 -0.259 0.000 1.092 184 R CA 0.933 56.978 56.100 -0.091 0.000 0.989 184 R CB -0.437 29.776 30.300 -0.145 0.000 0.876 184 R HN 0.147 nan 8.270 nan 0.000 0.457 185 F N 0.411 120.379 119.950 0.029 0.000 2.963 185 F HA 0.242 4.769 4.527 -0.000 0.000 0.321 185 F C -0.329 175.498 175.800 0.045 0.000 1.234 185 F CA -0.509 57.508 58.000 0.027 0.000 1.296 185 F CB 0.940 39.943 39.000 0.005 0.000 0.981 185 F HN -0.090 nan 8.300 nan 0.000 0.507 186 S N -0.623 115.179 115.700 0.170 0.000 2.571 186 S HA 0.861 5.331 4.470 -0.000 0.000 0.284 186 S C -0.426 174.237 174.600 0.106 0.000 1.128 186 S CA -0.493 57.820 58.200 0.187 0.000 0.970 186 S CB 2.130 65.543 63.200 0.356 0.000 1.039 186 S HN 0.140 nan 8.310 nan 0.000 0.485 187 T N -0.403 114.189 114.554 0.063 0.000 2.841 187 T HA 0.740 5.090 4.350 -0.000 0.000 0.296 187 T C -0.866 173.800 174.700 -0.056 0.000 1.166 187 T CA -0.925 61.188 62.100 0.021 0.000 1.007 187 T CB 1.085 69.976 68.868 0.038 0.000 1.253 187 T HN 0.690 nan 8.240 nan 0.000 0.511 188 I N 1.716 122.225 120.570 -0.101 0.000 2.448 188 I HA 0.363 4.532 4.170 -0.000 0.000 0.281 188 I C 0.107 176.191 176.117 -0.055 0.000 1.027 188 I CA -0.761 60.412 61.300 -0.212 0.000 1.111 188 I CB 1.592 39.191 38.000 -0.669 0.000 1.236 188 I HN 0.947 nan 8.210 nan 0.000 0.452 189 S N 4.389 120.071 115.700 -0.030 0.000 3.641 189 S HA -0.214 4.256 4.470 -0.000 0.000 0.346 189 S C 1.225 175.849 174.600 0.040 0.000 1.074 189 S CA 0.965 59.173 58.200 0.013 0.000 1.026 189 S CB -1.102 62.119 63.200 0.034 0.000 0.908 189 S HN 1.323 nan 8.310 nan 0.000 0.479 190 G N -0.590 108.230 108.800 0.034 0.000 2.176 190 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.253 190 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.253 190 G C 0.020 174.960 174.900 0.065 0.000 0.979 190 G CA 0.216 45.342 45.100 0.044 0.000 0.641 190 G HN 0.761 nan 8.290 nan 0.000 0.530 191 I N 2.076 122.712 120.570 0.110 0.000 2.331 191 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 191 I C -2.047 174.189 176.117 0.199 0.000 0.998 191 I CA -2.495 58.911 61.300 0.178 0.000 1.267 191 I CB 1.611 39.807 38.000 0.326 0.000 1.386 191 I HN -0.184 nan 8.210 nan 0.000 0.476 192 P HA -0.065 nan 4.420 nan 0.000 0.261 192 P C 1.004 178.434 177.300 0.218 0.000 1.173 192 P CA 0.144 63.317 63.100 0.121 0.000 0.760 192 P CB 0.578 32.317 31.700 0.065 0.000 0.783 193 V N 2.866 122.875 119.914 0.158 0.000 2.720 193 V HA -0.240 3.880 4.120 -0.000 0.000 0.256 193 V C 2.087 178.314 176.094 0.223 0.000 1.082 193 V CA 2.538 64.940 62.300 0.171 0.000 1.101 193 V CB -1.293 30.574 31.823 0.073 0.000 0.693 193 V HN 0.671 nan 8.190 nan 0.000 0.479 194 S N -0.356 115.436 115.700 0.154 0.000 2.442 194 S HA -0.159 4.311 4.470 -0.000 0.000 0.236 194 S C 1.634 176.292 174.600 0.098 0.000 1.007 194 S CA 0.959 59.224 58.200 0.109 0.000 0.965 194 S CB -0.292 62.948 63.200 0.066 0.000 0.773 194 S HN 0.608 nan 8.310 nan 0.000 0.504 195 E N 0.352 120.627 120.200 0.123 0.000 2.427 195 E HA 0.132 4.482 4.350 -0.000 0.000 0.196 195 E C 0.700 177.210 176.600 -0.149 0.000 1.028 195 E CA 0.512 56.892 56.400 -0.033 0.000 0.864 195 E CB -0.186 29.445 29.700 -0.115 0.000 0.813 195 E HN 0.714 nan 8.360 nan 0.000 0.514 196 F N -0.545 119.403 119.950 -0.003 0.000 2.680 196 F HA 0.293 4.820 4.527 -0.000 0.000 0.290 196 F C 1.040 176.836 175.800 -0.007 0.000 1.114 196 F CA 0.039 58.035 58.000 -0.007 0.000 1.333 196 F CB 0.734 39.727 39.000 -0.011 0.000 1.091 196 F HN -0.207 nan 8.300 nan 0.000 0.606 197 I N -0.140 120.546 120.570 0.193 0.000 2.545 197 I HA 0.532 4.702 4.170 -0.000 0.000 0.292 197 I C -0.107 176.051 176.117 0.069 0.000 1.040 197 I CA -1.403 59.960 61.300 0.105 0.000 1.068 197 I CB 1.720 39.769 38.000 0.081 0.000 1.251 197 I HN -0.142 nan 8.210 nan 0.000 0.424 198 A N 6.739 129.587 122.820 0.046 0.000 2.462 198 A HA 0.324 4.644 4.320 -0.000 0.000 0.243 198 A C -1.767 175.838 177.584 0.035 0.000 1.076 198 A CA -0.844 51.212 52.037 0.032 0.000 0.773 198 A CB -0.207 18.805 19.000 0.021 0.000 1.010 198 A HN 0.590 nan 8.150 nan 0.000 0.493 199 P HA -0.236 nan 4.420 nan 0.000 0.216 199 P C 1.021 178.339 177.300 0.031 0.000 1.157 199 P CA 1.797 64.917 63.100 0.034 0.000 0.880 199 P CB 0.010 31.725 31.700 0.026 0.000 0.791 200 D N -0.788 119.625 120.400 0.021 0.000 2.144 200 D HA -0.192 4.448 4.640 -0.000 0.000 0.199 200 D C 2.021 178.329 176.300 0.014 0.000 0.984 200 D CA 1.206 55.215 54.000 0.015 0.000 0.834 200 D CB -0.615 40.190 40.800 0.008 0.000 0.955 200 D HN 0.017 nan 8.370 nan 0.000 0.465 201 R N 0.100 120.609 120.500 0.016 0.000 2.090 201 R HA 0.035 4.375 4.340 -0.000 0.000 0.228 201 R C 2.303 178.615 176.300 0.021 0.000 1.110 201 R CA 0.454 56.560 56.100 0.010 0.000 0.973 201 R CB -0.949 29.358 30.300 0.012 0.000 0.869 201 R HN 0.233 nan 8.270 nan 0.000 0.440 202 L N 0.079 121.327 121.223 0.041 0.000 2.141 202 L HA 0.099 4.439 4.340 -0.000 0.000 0.209 202 L C 1.919 178.841 176.870 0.086 0.000 1.094 202 L CA 1.976 56.859 54.840 0.072 0.000 0.763 202 L CB -0.808 41.305 42.059 0.089 0.000 0.908 202 L HN 0.232 nan 8.230 nan 0.000 0.437 203 A N -1.169 121.684 122.820 0.056 0.000 1.898 203 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 203 A C 2.184 179.788 177.584 0.033 0.000 1.181 203 A CA 1.671 53.736 52.037 0.047 0.000 0.620 203 A CB -0.508 18.509 19.000 0.029 0.000 0.819 203 A HN 0.617 nan 8.150 nan 0.000 0.442 204 Q N -0.647 119.159 119.800 0.009 0.000 2.170 204 Q HA -0.074 4.266 4.340 -0.000 0.000 0.203 204 Q C 1.960 177.934 176.000 -0.043 0.000 0.976 204 Q CA 1.323 57.111 55.803 -0.024 0.000 0.858 204 Q CB -0.270 28.443 28.738 -0.042 0.000 0.907 204 Q HN 0.744 nan 8.270 nan 0.000 0.433 205 I N -0.306 120.262 120.570 -0.003 0.000 2.286 205 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 205 I C 2.111 178.329 176.117 0.168 0.000 1.104 205 I CA 0.659 61.972 61.300 0.022 0.000 1.397 205 I CB -0.103 37.938 38.000 0.068 0.000 1.072 205 I HN 0.034 nan 8.210 nan 0.000 0.417 206 V N 0.867 120.896 119.914 0.192 0.000 2.407 206 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 206 V C 2.500 178.649 176.094 0.092 0.000 1.055 206 V CA 2.139 64.546 62.300 0.178 0.000 1.049 206 V CB -0.533 31.354 31.823 0.106 0.000 0.662 206 V HN 0.431 nan 8.190 nan 0.000 0.455 207 E N 0.685 120.910 120.200 0.041 0.000 2.072 207 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 207 E C 2.363 178.958 176.600 -0.009 0.000 0.985 207 E CA 1.445 57.849 56.400 0.006 0.000 0.801 207 E CB -0.366 29.326 29.700 -0.014 0.000 0.750 207 E HN 0.431 nan 8.360 nan 0.000 0.452 208 R N -0.535 119.926 120.500 -0.065 0.000 2.120 208 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 208 R C 1.887 178.211 176.300 0.040 0.000 1.123 208 R CA 1.826 57.832 56.100 -0.157 0.000 0.975 208 R CB -0.355 29.623 30.300 -0.537 0.000 0.866 208 R HN 0.226 nan 8.270 nan 0.000 0.446 209 T N 0.393 115.068 114.554 0.202 0.000 2.737 209 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 209 T C 1.740 176.534 174.700 0.156 0.000 1.038 209 T CA 1.230 63.538 62.100 0.346 0.000 1.144 209 T CB -0.109 68.977 68.868 0.363 0.000 0.866 209 T HN 0.357 nan 8.240 nan 0.000 0.434 210 R N 0.934 121.478 120.500 0.073 0.000 2.096 210 R HA 0.008 4.348 4.340 -0.000 0.000 0.235 210 R C 1.528 177.827 176.300 -0.002 0.000 1.127 210 R CA 0.834 56.941 56.100 0.011 0.000 0.968 210 R CB -0.017 30.279 30.300 -0.008 0.000 0.861 210 R HN 0.197 nan 8.270 nan 0.000 0.440 211 K N 0.080 120.489 120.400 0.014 0.000 2.446 211 K HA 0.144 4.464 4.320 -0.000 0.000 0.203 211 K C 1.474 178.095 176.600 0.034 0.000 1.027 211 K CA 0.184 56.474 56.287 0.004 0.000 1.166 211 K CB 0.728 33.223 32.500 -0.009 0.000 0.869 211 K HN 0.220 nan 8.250 nan 0.000 0.504 212 G N 1.212 110.064 108.800 0.086 0.000 2.442 212 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 212 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 212 G C 1.506 176.464 174.900 0.096 0.000 1.141 212 G CA 1.056 46.247 45.100 0.152 0.000 0.763 212 G HN 0.411 nan 8.290 nan 0.000 0.554 213 G N 0.732 109.563 108.800 0.052 0.000 2.404 213 G HA2 0.082 4.042 3.960 -0.000 0.000 0.215 213 G HA3 0.082 4.042 3.960 -0.000 0.000 0.215 213 G C 1.784 176.702 174.900 0.029 0.000 1.174 213 G CA 1.271 46.396 45.100 0.042 0.000 0.780 213 G HN 0.575 nan 8.290 nan 0.000 0.537 214 G N 0.351 109.159 108.800 0.014 0.000 2.448 214 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 214 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 214 G C 1.488 176.398 174.900 0.015 0.000 1.127 214 G CA 1.158 46.264 45.100 0.009 0.000 0.766 214 G HN 0.559 nan 8.290 nan 0.000 0.552 215 E N 0.135 120.351 120.200 0.026 0.000 2.051 215 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 215 E C 2.388 179.006 176.600 0.030 0.000 0.991 215 E CA 0.811 57.227 56.400 0.027 0.000 0.799 215 E CB -0.201 29.526 29.700 0.044 0.000 0.748 215 E HN 0.513 nan 8.360 nan 0.000 0.449 216 I N 0.438 121.031 120.570 0.037 0.000 2.252 216 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 216 I C 2.378 178.504 176.117 0.015 0.000 1.102 216 I CA 0.476 61.793 61.300 0.027 0.000 1.385 216 I CB -0.092 37.924 38.000 0.027 0.000 1.064 216 I HN 0.064 nan 8.210 nan 0.000 0.414 217 V N 1.397 121.319 119.914 0.013 0.000 2.332 217 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 217 V C 2.034 178.131 176.094 0.005 0.000 1.055 217 V CA 1.890 64.193 62.300 0.005 0.000 1.038 217 V CB -0.804 31.023 31.823 0.007 0.000 0.651 217 V HN 0.485 nan 8.190 nan 0.000 0.450 218 N N -0.274 118.431 118.700 0.008 0.000 2.459 218 N HA 0.003 4.743 4.740 -0.000 0.000 0.181 218 N C 1.647 177.162 175.510 0.009 0.000 1.046 218 N CA 0.953 54.008 53.050 0.007 0.000 0.904 218 N CB -0.039 38.451 38.487 0.005 0.000 0.964 218 N HN 0.429 nan 8.380 nan 0.000 0.444 219 L N 0.030 121.260 121.223 0.011 0.000 2.145 219 L HA 0.086 4.426 4.340 -0.000 0.000 0.201 219 L C 2.081 178.960 176.870 0.015 0.000 1.075 219 L CA 0.467 55.316 54.840 0.014 0.000 0.773 219 L CB -0.249 41.821 42.059 0.019 0.000 0.936 219 L HN 0.031 nan 8.230 nan 0.000 0.451 220 L N -0.610 120.620 121.223 0.011 0.000 2.109 220 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 220 L C 1.572 178.444 176.870 0.004 0.000 1.086 220 L CA 0.917 55.761 54.840 0.007 0.000 0.760 220 L CB -0.321 41.731 42.059 -0.012 0.000 0.910 220 L HN 0.272 nan 8.230 nan 0.000 0.437 221 K N -1.634 118.767 120.400 0.002 0.000 3.507 221 K HA -0.283 4.037 4.320 -0.000 0.000 0.287 221 K C 1.277 177.879 176.600 0.003 0.000 0.922 221 K CA 1.740 58.030 56.287 0.005 0.000 1.216 221 K CB -1.723 30.783 32.500 0.011 0.000 1.428 221 K HN 0.559 nan 8.250 nan 0.000 0.453 222 T N -2.233 112.319 114.554 -0.003 0.000 3.044 222 T HA 0.467 4.817 4.350 -0.000 0.000 0.260 222 T C 0.513 175.201 174.700 -0.020 0.000 1.019 222 T CA 0.406 62.508 62.100 0.003 0.000 0.921 222 T CB 1.323 70.205 68.868 0.023 0.000 1.053 222 T HN 0.522 nan 8.240 nan 0.000 0.533 223 G N 0.788 109.552 108.800 -0.059 0.000 2.428 223 G HA2 0.518 4.478 3.960 -0.000 0.000 0.304 223 G HA3 0.518 4.478 3.960 -0.000 0.000 0.304 223 G C -1.198 173.650 174.900 -0.087 0.000 1.303 223 G CA -0.228 44.809 45.100 -0.105 0.000 0.825 223 G HN 0.597 nan 8.290 nan 0.000 0.484 224 S N -0.964 114.686 115.700 -0.083 0.000 2.759 224 S HA 0.862 5.332 4.470 -0.000 0.000 0.310 224 S C 0.522 175.138 174.600 0.026 0.000 1.123 224 S CA 0.065 58.255 58.200 -0.015 0.000 0.959 224 S CB 1.292 64.504 63.200 0.021 0.000 1.172 224 S HN 2.168 nan 8.310 nan 0.000 0.539 225 A N 0.262 123.108 122.820 0.044 0.000 2.507 225 A HA 0.479 4.799 4.320 -0.000 0.000 0.235 225 A C 0.147 177.807 177.584 0.127 0.000 1.070 225 A CA 0.304 52.357 52.037 0.027 0.000 0.768 225 A CB -0.670 18.338 19.000 0.015 0.000 1.011 225 A HN 1.518 nan 8.150 nan 0.000 0.502 226 Y N -2.203 118.039 120.300 -0.097 0.000 2.476 226 Y HA 0.221 4.771 4.550 -0.000 0.000 0.281 226 Y C 1.302 177.176 175.900 -0.043 0.000 1.126 226 Y CA -0.145 57.898 58.100 -0.094 0.000 1.084 226 Y CB -0.449 37.931 38.460 -0.133 0.000 1.339 226 Y HN 0.434 nan 8.280 nan 0.000 0.556 227 Y N 1.962 122.170 120.300 -0.155 0.000 2.089 227 Y HA -0.034 4.515 4.550 -0.000 0.000 0.282 227 Y C 2.860 178.862 175.900 0.170 0.000 1.139 227 Y CA 2.142 60.291 58.100 0.083 0.000 1.123 227 Y CB -0.950 37.475 38.460 -0.059 0.000 0.980 227 Y HN 0.294 nan 8.280 nan 0.000 0.493 228 A N -0.200 122.722 122.820 0.168 0.000 1.898 228 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 228 A C -0.132 177.450 177.584 -0.003 0.000 1.181 228 A CA 1.312 53.368 52.037 0.031 0.000 0.620 228 A CB -1.793 17.199 19.000 -0.015 0.000 0.819 228 A HN 0.286 nan 8.150 nan 0.000 0.442 229 P HA -0.143 nan 4.420 nan 0.000 0.215 229 P C 1.765 179.084 177.300 0.032 0.000 1.153 229 P CA 2.029 65.144 63.100 0.025 0.000 0.853 229 P CB -0.079 31.659 31.700 0.062 0.000 0.788 230 A N -0.168 122.727 122.820 0.125 0.000 1.898 230 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 230 A C 2.307 179.897 177.584 0.009 0.000 1.181 230 A CA 1.992 54.145 52.037 0.193 0.000 0.620 230 A CB -1.599 17.666 19.000 0.441 0.000 0.819 230 A HN 0.179 nan 8.150 nan 0.000 0.442 231 A N 0.027 122.674 122.820 -0.289 0.000 1.883 231 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 231 A C 2.528 179.875 177.584 -0.395 0.000 1.186 231 A CA 2.251 53.797 52.037 -0.818 0.000 0.624 231 A CB -1.107 17.324 19.000 -0.948 0.000 0.822 231 A HN 1.067 nan 8.150 nan 0.000 0.444 232 A N -0.903 121.777 122.820 -0.234 0.000 1.883 232 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 232 A C 2.334 179.846 177.584 -0.119 0.000 1.186 232 A CA 2.469 54.411 52.037 -0.159 0.000 0.624 232 A CB -1.434 17.497 19.000 -0.115 0.000 0.822 232 A HN 0.452 nan 8.150 nan 0.000 0.444 233 T N 0.435 114.939 114.554 -0.084 0.000 2.684 233 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 233 T C 2.217 176.889 174.700 -0.046 0.000 1.036 233 T CA 1.758 63.828 62.100 -0.050 0.000 1.148 233 T CB -0.554 68.306 68.868 -0.013 0.000 0.863 233 T HN 0.625 nan 8.240 nan 0.000 0.436 234 A N 1.169 123.957 122.820 -0.053 0.000 1.940 234 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 234 A C 2.276 179.819 177.584 -0.068 0.000 1.176 234 A CA 1.964 53.979 52.037 -0.036 0.000 0.631 234 A CB -0.783 18.212 19.000 -0.008 0.000 0.814 234 A HN 0.586 nan 8.150 nan 0.000 0.446 235 Q N -0.981 118.749 119.800 -0.117 0.000 2.124 235 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 235 Q C 2.060 178.022 176.000 -0.064 0.000 0.977 235 Q CA 1.732 57.473 55.803 -0.103 0.000 0.850 235 Q CB -0.178 28.480 28.738 -0.133 0.000 0.901 235 Q HN 0.734 nan 8.270 nan 0.000 0.429 236 M N -0.733 118.833 119.600 -0.057 0.000 2.132 236 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 236 M C 2.134 178.421 176.300 -0.021 0.000 1.065 236 M CA 0.924 56.202 55.300 -0.036 0.000 1.122 236 M CB 0.013 32.592 32.600 -0.035 0.000 1.365 236 M HN 0.089 nan 8.290 nan 0.000 0.411 237 V N 0.596 120.498 119.914 -0.020 0.000 2.287 237 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 237 V C 2.260 178.349 176.094 -0.008 0.000 1.053 237 V CA 2.250 64.545 62.300 -0.008 0.000 1.027 237 V CB -0.852 30.969 31.823 -0.003 0.000 0.646 237 V HN 0.548 nan 8.190 nan 0.000 0.447 238 E N 0.354 120.545 120.200 -0.015 0.000 2.085 238 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 238 E C 2.229 178.822 176.600 -0.011 0.000 0.994 238 E CA 1.436 57.828 56.400 -0.014 0.000 0.801 238 E CB -0.238 29.449 29.700 -0.023 0.000 0.743 238 E HN 0.561 nan 8.360 nan 0.000 0.453 239 A N 0.539 123.350 122.820 -0.015 0.000 1.908 239 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 239 A C 2.389 179.972 177.584 -0.001 0.000 1.181 239 A CA 1.742 53.773 52.037 -0.010 0.000 0.627 239 A CB -0.680 18.313 19.000 -0.012 0.000 0.818 239 A HN 0.237 nan 8.150 nan 0.000 0.445 240 V N 0.048 119.963 119.914 0.003 0.000 2.255 240 V HA -0.211 3.909 4.120 -0.000 0.000 0.243 240 V C 2.548 178.648 176.094 0.009 0.000 1.038 240 V CA 1.786 64.092 62.300 0.010 0.000 1.008 240 V CB -0.857 30.975 31.823 0.015 0.000 0.645 240 V HN 0.564 nan 8.190 nan 0.000 0.449 241 L N -0.389 120.838 121.223 0.007 0.000 2.079 241 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 241 L C 2.254 179.128 176.870 0.006 0.000 1.081 241 L CA 1.731 56.575 54.840 0.007 0.000 0.752 241 L CB -0.535 41.527 42.059 0.005 0.000 0.896 241 L HN 0.312 nan 8.230 nan 0.000 0.433 242 K N -0.720 119.682 120.400 0.004 0.000 2.374 242 K HA 0.002 4.322 4.320 -0.000 0.000 0.196 242 K C -0.111 176.491 176.600 0.004 0.000 1.023 242 K CA -0.063 56.226 56.287 0.004 0.000 1.103 242 K CB 0.249 32.750 32.500 0.002 0.000 0.848 242 K HN 0.020 nan 8.250 nan 0.000 0.528 243 D N 1.846 122.248 120.400 0.005 0.000 2.697 243 D HA -0.174 4.466 4.640 -0.000 0.000 0.235 243 D C 0.096 176.398 176.300 0.004 0.000 1.167 243 D CA 0.788 54.791 54.000 0.006 0.000 0.656 243 D CB -0.626 40.178 40.800 0.006 0.000 1.025 243 D HN 0.199 nan 8.370 nan 0.000 0.419 244 K N 0.715 121.116 120.400 0.001 0.000 2.418 244 K HA -0.024 4.296 4.320 -0.000 0.000 0.195 244 K C 0.583 177.183 176.600 0.000 0.000 1.035 244 K CA 0.148 56.434 56.287 -0.001 0.000 1.003 244 K CB 0.272 32.769 32.500 -0.005 0.000 0.793 244 K HN 0.131 nan 8.250 nan 0.000 0.494 245 K N 1.477 121.879 120.400 0.003 0.000 3.257 245 K HA -0.168 4.152 4.320 -0.000 0.000 0.270 245 K C -0.776 175.826 176.600 0.002 0.000 0.984 245 K CA 0.654 56.944 56.287 0.005 0.000 0.739 245 K CB -1.383 31.120 32.500 0.006 0.000 1.351 245 K HN 0.163 nan 8.250 nan 0.000 0.463 246 R N -0.119 120.380 120.500 -0.001 0.000 2.594 246 R HA 0.289 4.629 4.340 -0.000 0.000 0.272 246 R C 0.476 176.775 176.300 -0.002 0.000 1.074 246 R CA -0.563 55.533 56.100 -0.005 0.000 1.105 246 R CB 0.652 30.943 30.300 -0.014 0.000 1.008 246 R HN 0.004 nan 8.270 nan 0.000 0.472 247 V N 5.554 125.467 119.914 -0.002 0.000 2.311 247 V HA 0.390 4.510 4.120 -0.000 0.000 0.275 247 V C 0.287 176.377 176.094 -0.007 0.000 1.022 247 V CA -0.216 62.085 62.300 0.001 0.000 0.830 247 V CB 0.565 32.394 31.823 0.009 0.000 1.012 247 V HN 0.697 nan 8.190 nan 0.000 0.452 248 M N 5.261 124.854 119.600 -0.012 0.000 2.622 248 M HA 0.728 5.208 4.480 -0.000 0.000 0.276 248 M C -3.199 173.083 176.300 -0.030 0.000 1.265 248 M CA -1.959 53.327 55.300 -0.024 0.000 0.850 248 M CB 2.905 35.487 32.600 -0.030 0.000 1.720 248 M HN 0.156 nan 8.290 nan 0.000 0.465 249 P HA 0.399 nan 4.420 nan 0.000 0.297 249 P C -1.198 176.071 177.300 -0.053 0.000 1.331 249 P CA -0.345 62.717 63.100 -0.063 0.000 0.803 249 P CB 1.430 33.075 31.700 -0.093 0.000 0.929 250 V N 0.411 120.306 119.914 -0.031 0.000 3.007 250 V HA 0.860 4.980 4.120 -0.000 0.000 0.311 250 V C -0.443 175.669 176.094 0.029 0.000 1.120 250 V CA -1.587 60.708 62.300 -0.009 0.000 0.980 250 V CB 1.742 33.574 31.823 0.015 0.000 1.033 250 V HN 0.546 nan 8.190 nan 0.000 0.429 251 A N 2.403 125.260 122.820 0.062 0.000 2.438 251 A HA 0.828 5.148 4.320 -0.000 0.000 0.280 251 A C 0.459 178.248 177.584 0.341 0.000 1.160 251 A CA 0.459 52.602 52.037 0.176 0.000 0.821 251 A CB -0.639 18.466 19.000 0.175 0.000 1.101 251 A HN 2.267 nan 8.150 nan 0.000 0.515 252 A N 2.410 125.404 122.820 0.290 0.000 2.386 252 A HA 0.640 4.960 4.320 -0.000 0.000 0.308 252 A C -0.946 176.559 177.584 -0.132 0.000 1.128 252 A CA -0.578 51.587 52.037 0.213 0.000 0.789 252 A CB 0.684 19.756 19.000 0.119 0.000 1.325 252 A HN 0.973 nan 8.150 nan 0.000 0.437 253 Y N 1.644 121.576 120.300 -0.614 0.000 2.436 253 Y HA 0.496 5.046 4.550 -0.000 0.000 0.343 253 Y C -0.434 175.298 175.900 -0.282 0.000 1.008 253 Y CA -0.306 57.313 58.100 -0.802 0.000 1.241 253 Y CB 0.184 38.163 38.460 -0.802 0.000 1.153 253 Y HN 0.480 nan 8.280 nan 0.000 0.521 254 L N 5.791 126.629 121.223 -0.642 0.000 2.334 254 L HA 0.387 4.727 4.340 -0.000 0.000 0.277 254 L C 0.537 177.056 176.870 -0.584 0.000 1.075 254 L CA -0.467 54.120 54.840 -0.421 0.000 0.804 254 L CB 1.404 43.345 42.059 -0.197 0.000 1.174 254 L HN 0.720 nan 8.230 nan 0.000 0.438 255 T N -2.346 112.022 114.554 -0.310 0.000 3.415 255 T HA 0.484 4.834 4.350 -0.000 0.000 0.282 255 T C 0.694 175.318 174.700 -0.126 0.000 1.007 255 T CA 0.129 62.098 62.100 -0.218 0.000 0.958 255 T CB 0.653 69.456 68.868 -0.109 0.000 1.171 255 T HN 0.970 nan 8.240 nan 0.000 0.500 256 G N 0.975 109.700 108.800 -0.125 0.000 2.624 256 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.190 256 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.190 256 G C -0.103 174.743 174.900 -0.089 0.000 1.008 256 G CA -0.768 44.277 45.100 -0.091 0.000 0.731 256 G HN 0.585 nan 8.290 nan 0.000 0.478 257 Q N -0.344 119.400 119.800 -0.092 0.000 2.349 257 Q HA 0.493 4.833 4.340 -0.000 0.000 0.287 257 Q C 0.535 176.511 176.000 -0.041 0.000 1.044 257 Q CA 0.394 56.105 55.803 -0.154 0.000 0.918 257 Q CB -0.067 28.604 28.738 -0.111 0.000 1.242 257 Q HN 0.591 nan 8.270 nan 0.000 0.405 258 Y N -0.049 120.229 120.300 -0.037 0.000 4.604 258 Y HA -0.287 4.263 4.550 -0.000 0.000 0.230 258 Y C 1.223 177.087 175.900 -0.060 0.000 1.066 258 Y CA 1.187 59.268 58.100 -0.032 0.000 1.990 258 Y CB -1.957 36.501 38.460 -0.002 0.000 1.619 258 Y HN 1.000 nan 8.280 nan 0.000 0.649 259 G N -0.292 108.511 108.800 0.004 0.000 2.160 259 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.251 259 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.251 259 G C -0.188 174.682 174.900 -0.049 0.000 1.008 259 G CA 0.258 45.343 45.100 -0.024 0.000 0.724 259 G HN 0.505 nan 8.290 nan 0.000 0.514 260 L N -0.033 121.154 121.223 -0.060 0.000 2.346 260 L HA 0.594 4.934 4.340 -0.000 0.000 0.276 260 L C 0.138 176.923 176.870 -0.142 0.000 1.006 260 L CA -0.870 53.893 54.840 -0.128 0.000 0.817 260 L CB 2.085 44.020 42.059 -0.208 0.000 1.272 260 L HN 0.263 nan 8.230 nan 0.000 0.421 261 N N 0.982 119.593 118.700 -0.149 0.000 2.229 261 N HA 0.176 4.916 4.740 -0.000 0.000 0.298 261 N C -1.076 174.339 175.510 -0.160 0.000 1.114 261 N CA -0.503 52.447 53.050 -0.167 0.000 0.776 261 N CB 1.685 40.113 38.487 -0.099 0.000 1.501 261 N HN 0.695 nan 8.380 nan 0.000 0.474 262 D N 1.812 122.061 120.400 -0.253 0.000 2.812 262 D HA -0.182 4.458 4.640 -0.000 0.000 0.237 262 D C -1.417 174.967 176.300 0.140 0.000 1.162 262 D CA 1.000 54.988 54.000 -0.020 0.000 0.740 262 D CB -0.952 39.952 40.800 0.173 0.000 1.000 262 D HN 0.514 nan 8.370 nan 0.000 0.416 263 I N 0.352 120.891 120.570 -0.052 0.000 2.882 263 I HA 0.363 4.533 4.170 -0.000 0.000 0.298 263 I C -1.378 174.821 176.117 0.137 0.000 1.462 263 I CA -1.074 60.336 61.300 0.183 0.000 1.000 263 I CB 1.286 39.282 38.000 -0.006 0.000 1.340 263 I HN -0.080 nan 8.210 nan 0.000 0.462 264 Y N 5.456 125.991 120.300 0.393 0.000 2.328 264 Y HA 0.578 5.127 4.550 -0.000 0.000 0.337 264 Y C -0.793 175.311 175.900 0.340 0.000 1.008 264 Y CA 0.009 58.312 58.100 0.337 0.000 1.129 264 Y CB 1.429 40.085 38.460 0.326 0.000 1.185 264 Y HN 0.352 nan 8.280 nan 0.000 0.476 265 F N 1.252 121.294 119.950 0.154 0.000 2.619 265 F HA 0.588 5.115 4.527 -0.000 0.000 0.308 265 F C 0.079 175.906 175.800 0.045 0.000 1.097 265 F CA -1.442 56.602 58.000 0.074 0.000 0.953 265 F CB 1.722 40.722 39.000 -0.000 0.000 1.287 265 F HN 0.489 nan 8.300 nan 0.000 0.446 266 G N 3.989 112.535 108.800 -0.423 0.000 2.367 266 G HA2 0.495 4.455 3.960 -0.000 0.000 0.282 266 G HA3 0.495 4.455 3.960 -0.000 0.000 0.282 266 G C -0.985 173.705 174.900 -0.349 0.000 1.140 266 G CA 0.299 45.197 45.100 -0.336 0.000 1.088 266 G HN 1.017 nan 8.290 nan 0.000 0.431 267 V N 0.502 120.332 119.914 -0.141 0.000 3.078 267 V HA 0.822 4.942 4.120 -0.000 0.000 0.311 267 V C -2.613 173.455 176.094 -0.044 0.000 1.138 267 V CA -2.997 59.243 62.300 -0.100 0.000 1.007 267 V CB 2.608 34.465 31.823 0.056 0.000 1.045 267 V HN 0.464 nan 8.190 nan 0.000 0.432 268 P HA 0.375 nan 4.420 nan 0.000 0.276 268 P C -0.521 176.792 177.300 0.022 0.000 1.243 268 P CA 0.161 63.251 63.100 -0.017 0.000 0.768 268 P CB 1.380 33.061 31.700 -0.032 0.000 0.856 269 V N 1.808 121.731 119.914 0.014 0.000 3.130 269 V HA 0.575 4.695 4.120 -0.000 0.000 0.310 269 V C -0.533 175.571 176.094 0.017 0.000 1.158 269 V CA -1.307 61.008 62.300 0.025 0.000 1.029 269 V CB 2.237 34.080 31.823 0.033 0.000 1.057 269 V HN 0.273 nan 8.190 nan 0.000 0.436 270 I N 2.816 123.397 120.570 0.019 0.000 2.312 270 I HA 0.406 4.576 4.170 -0.000 0.000 0.290 270 I C -0.812 175.315 176.117 0.017 0.000 1.008 270 I CA -0.463 60.846 61.300 0.015 0.000 1.226 270 I CB 1.469 39.478 38.000 0.015 0.000 1.371 270 I HN 0.533 nan 8.210 nan 0.000 0.468 271 L N 7.449 128.680 121.223 0.013 0.000 2.282 271 L HA 0.826 5.166 4.340 -0.000 0.000 0.288 271 L C 0.073 176.949 176.870 0.011 0.000 1.033 271 L CA 0.395 55.244 54.840 0.015 0.000 0.807 271 L CB 1.156 43.221 42.059 0.010 0.000 1.209 271 L HN 0.617 nan 8.230 nan 0.000 0.423 272 G N 2.421 111.231 108.800 0.015 0.000 3.058 272 G HA2 0.531 4.491 3.960 -0.000 0.000 0.282 272 G HA3 0.531 4.491 3.960 -0.000 0.000 0.282 272 G C 0.216 175.126 174.900 0.016 0.000 1.248 272 G CA -0.066 45.042 45.100 0.013 0.000 0.822 272 G HN 0.783 nan 8.290 nan 0.000 0.579 273 A N -0.891 121.937 122.820 0.014 0.000 1.978 273 A HA 0.197 4.517 4.320 -0.000 0.000 0.220 273 A C 2.191 179.787 177.584 0.019 0.000 1.170 273 A CA 2.370 54.416 52.037 0.015 0.000 0.636 273 A CB -0.700 18.307 19.000 0.011 0.000 0.810 273 A HN 1.417 nan 8.150 nan 0.000 0.448 274 G N -1.889 106.923 108.800 0.020 0.000 3.233 274 G HA2 0.456 4.416 3.960 -0.000 0.000 0.227 274 G HA3 0.456 4.416 3.960 -0.000 0.000 0.227 274 G C 0.975 175.896 174.900 0.035 0.000 1.175 274 G CA 0.596 45.709 45.100 0.023 0.000 0.781 274 G HN 1.512 nan 8.290 nan 0.000 0.542 275 G N -0.498 108.324 108.800 0.037 0.000 2.498 275 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.245 275 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.245 275 G C 0.020 174.947 174.900 0.045 0.000 1.204 275 G CA -0.235 44.894 45.100 0.048 0.000 0.933 275 G HN 0.746 nan 8.290 nan 0.000 0.574 276 V N 2.229 122.178 119.914 0.059 0.000 2.425 276 V HA 0.200 4.320 4.120 -0.000 0.000 0.276 276 V C 1.402 177.522 176.094 0.043 0.000 1.017 276 V CA 1.611 63.943 62.300 0.054 0.000 1.062 276 V CB 0.833 32.700 31.823 0.073 0.000 0.997 276 V HN 0.687 nan 8.190 nan 0.000 0.476 277 E N 3.843 124.062 120.200 0.032 0.000 2.452 277 E HA 0.157 4.507 4.350 -0.000 0.000 0.197 277 E C 0.530 177.143 176.600 0.022 0.000 1.022 277 E CA 0.077 56.492 56.400 0.025 0.000 0.890 277 E CB 0.709 30.421 29.700 0.019 0.000 0.918 277 E HN 0.629 nan 8.360 nan 0.000 0.496 278 K N 0.897 121.312 120.400 0.024 0.000 2.600 278 K HA 0.285 4.605 4.320 -0.000 0.000 0.262 278 K C -1.891 174.724 176.600 0.026 0.000 0.935 278 K CA -0.370 55.929 56.287 0.020 0.000 0.866 278 K CB 1.389 33.897 32.500 0.014 0.000 1.354 278 K HN -0.113 nan 8.250 nan 0.000 0.419 279 I N 5.441 126.025 120.570 0.024 0.000 2.354 279 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 279 I C -0.243 175.890 176.117 0.028 0.000 0.989 279 I CA -0.981 60.342 61.300 0.040 0.000 1.188 279 I CB 1.195 39.222 38.000 0.045 0.000 1.342 279 I HN 0.407 nan 8.210 nan 0.000 0.457 280 L N 6.657 127.909 121.223 0.049 0.000 2.326 280 L HA 0.356 4.696 4.340 -0.000 0.000 0.278 280 L C 0.045 176.940 176.870 0.041 0.000 1.092 280 L CA -0.468 54.391 54.840 0.032 0.000 0.810 280 L CB 0.577 42.657 42.059 0.035 0.000 1.153 280 L HN 0.561 nan 8.230 nan 0.000 0.439 281 E N 5.046 125.203 120.200 -0.072 0.000 2.101 281 E HA 0.380 4.730 4.350 -0.000 0.000 0.260 281 E C -0.953 175.589 176.600 -0.096 0.000 0.897 281 E CA -0.387 55.852 56.400 -0.269 0.000 0.744 281 E CB 1.322 30.794 29.700 -0.380 0.000 1.140 281 E HN 0.452 nan 8.360 nan 0.000 0.419 282 L N 4.202 125.466 121.223 0.068 0.000 2.395 282 L HA 0.279 4.619 4.340 -0.000 0.000 0.269 282 L C -1.610 175.327 176.870 0.112 0.000 1.133 282 L CA -1.941 52.937 54.840 0.063 0.000 0.812 282 L CB 0.204 42.182 42.059 -0.136 0.000 1.125 282 L HN 0.314 nan 8.230 nan 0.000 0.452 283 P HA 0.196 nan 4.420 nan 0.000 0.237 283 P C -0.526 176.910 177.300 0.226 0.000 1.788 283 P CA -0.124 63.072 63.100 0.159 0.000 1.061 283 P CB -0.018 31.769 31.700 0.145 0.000 1.967 284 L N 2.592 123.934 121.223 0.198 0.000 2.452 284 L HA 0.165 4.505 4.340 -0.000 0.000 0.267 284 L C 1.369 178.330 176.870 0.151 0.000 1.188 284 L CA -0.537 54.426 54.840 0.204 0.000 0.821 284 L CB 0.039 42.190 42.059 0.153 0.000 1.102 284 L HN 0.265 nan 8.230 nan 0.000 0.470 285 N N 0.060 118.844 118.700 0.140 0.000 2.448 285 N HA 0.107 4.847 4.740 -0.000 0.000 0.274 285 N C 0.398 175.952 175.510 0.074 0.000 1.239 285 N CA -0.667 52.438 53.050 0.092 0.000 0.982 285 N CB 0.373 38.906 38.487 0.076 0.000 1.199 285 N HN 0.526 nan 8.380 nan 0.000 0.576 286 E N -0.524 119.708 120.200 0.054 0.000 2.070 286 E HA -0.312 4.038 4.350 -0.000 0.000 0.197 286 E C 1.223 177.848 176.600 0.042 0.000 1.004 286 E CA 1.576 58.002 56.400 0.044 0.000 0.805 286 E CB -0.098 29.622 29.700 0.032 0.000 0.744 286 E HN 0.817 nan 8.360 nan 0.000 0.451 287 E N 0.966 121.192 120.200 0.043 0.000 2.077 287 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 287 E C 1.844 178.470 176.600 0.043 0.000 0.989 287 E CA 1.191 57.613 56.400 0.038 0.000 0.800 287 E CB 0.118 29.840 29.700 0.036 0.000 0.746 287 E HN 0.280 nan 8.360 nan 0.000 0.452 288 E N -0.109 120.126 120.200 0.058 0.000 2.047 288 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 288 E C 2.157 178.786 176.600 0.047 0.000 0.987 288 E CA 1.061 57.496 56.400 0.059 0.000 0.799 288 E CB -0.080 29.679 29.700 0.098 0.000 0.752 288 E HN 0.293 nan 8.360 nan 0.000 0.449 289 M N 0.462 120.098 119.600 0.060 0.000 2.213 289 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 289 M C 2.352 178.678 176.300 0.044 0.000 1.062 289 M CA 1.189 56.525 55.300 0.061 0.000 1.105 289 M CB -0.946 31.695 32.600 0.069 0.000 1.385 289 M HN 0.138 nan 8.290 nan 0.000 0.417 290 A N -0.097 122.745 122.820 0.037 0.000 1.898 290 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 290 A C 2.273 179.873 177.584 0.027 0.000 1.181 290 A CA 1.180 53.233 52.037 0.027 0.000 0.620 290 A CB -0.775 18.239 19.000 0.024 0.000 0.819 290 A HN 0.470 nan 8.150 nan 0.000 0.442 291 L N -1.238 120.001 121.223 0.027 0.000 2.093 291 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 291 L C 2.514 179.408 176.870 0.039 0.000 1.085 291 L CA 0.851 55.705 54.840 0.023 0.000 0.755 291 L CB -0.433 41.633 42.059 0.011 0.000 0.904 291 L HN 0.411 nan 8.230 nan 0.000 0.435 292 L N 0.083 121.334 121.223 0.046 0.000 2.046 292 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 292 L C 2.304 179.248 176.870 0.124 0.000 1.077 292 L CA 1.709 56.609 54.840 0.099 0.000 0.747 292 L CB -0.700 41.396 42.059 0.062 0.000 0.896 292 L HN 0.251 nan 8.230 nan 0.000 0.432 293 N N -0.155 118.575 118.700 0.050 0.000 2.166 293 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 293 N C 1.783 177.301 175.510 0.012 0.000 1.019 293 N CA 1.411 54.465 53.050 0.005 0.000 0.856 293 N CB -0.286 38.200 38.487 -0.001 0.000 0.993 293 N HN 0.494 nan 8.380 nan 0.000 0.426 294 A N 0.044 122.883 122.820 0.033 0.000 1.969 294 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 294 A C 2.479 180.097 177.584 0.058 0.000 1.169 294 A CA 1.659 53.714 52.037 0.030 0.000 0.635 294 A CB -0.573 18.442 19.000 0.025 0.000 0.810 294 A HN 0.297 nan 8.150 nan 0.000 0.445 295 S N -0.581 115.187 115.700 0.113 0.000 2.377 295 S HA 0.075 4.545 4.470 -0.000 0.000 0.223 295 S C 2.177 176.948 174.600 0.285 0.000 1.030 295 S CA 1.229 59.548 58.200 0.200 0.000 0.970 295 S CB -0.400 62.941 63.200 0.236 0.000 0.830 295 S HN 0.763 nan 8.310 nan 0.000 0.473 296 A N 1.504 124.407 122.820 0.138 0.000 1.972 296 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 296 A C 2.062 179.583 177.584 -0.105 0.000 1.169 296 A CA 1.869 53.747 52.037 -0.265 0.000 0.635 296 A CB -0.591 18.080 19.000 -0.548 0.000 0.810 296 A HN 0.651 nan 8.150 nan 0.000 0.446 297 K N -0.244 120.134 120.400 -0.037 0.000 2.062 297 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 297 K C 2.099 178.701 176.600 0.003 0.000 1.051 297 K CA 1.144 57.416 56.287 -0.025 0.000 0.941 297 K CB -0.342 32.149 32.500 -0.015 0.000 0.719 297 K HN 0.308 nan 8.250 nan 0.000 0.440 298 A N 0.842 123.683 122.820 0.035 0.000 1.902 298 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 298 A C 2.216 179.832 177.584 0.053 0.000 1.181 298 A CA 1.533 53.596 52.037 0.042 0.000 0.623 298 A CB -0.566 18.466 19.000 0.052 0.000 0.818 298 A HN 0.175 nan 8.150 nan 0.000 0.443 299 V N -0.113 119.857 119.914 0.092 0.000 2.307 299 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 299 V C 2.595 178.711 176.094 0.035 0.000 1.045 299 V CA 2.128 64.493 62.300 0.108 0.000 1.024 299 V CB -0.804 31.155 31.823 0.226 0.000 0.651 299 V HN 0.512 nan 8.190 nan 0.000 0.449 300 R N 0.036 120.530 120.500 -0.010 0.000 2.105 300 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 300 R C 2.415 178.695 176.300 -0.034 0.000 1.135 300 R CA 1.475 57.549 56.100 -0.044 0.000 0.967 300 R CB -0.590 29.672 30.300 -0.063 0.000 0.861 300 R HN 0.552 nan 8.270 nan 0.000 0.442 301 A N 0.644 123.455 122.820 -0.015 0.000 1.940 301 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 301 A C 2.265 179.843 177.584 -0.010 0.000 1.176 301 A CA 2.160 54.190 52.037 -0.012 0.000 0.631 301 A CB -0.885 18.114 19.000 -0.002 0.000 0.814 301 A HN 0.539 nan 8.150 nan 0.000 0.446 302 T N -1.910 112.645 114.554 0.001 0.000 2.904 302 T HA 0.013 4.363 4.350 -0.000 0.000 0.267 302 T C 1.804 176.493 174.700 -0.019 0.000 1.059 302 T CA 1.255 63.357 62.100 0.003 0.000 1.137 302 T CB -0.497 68.388 68.868 0.028 0.000 0.879 302 T HN 0.297 nan 8.240 nan 0.000 0.467 303 L N 0.847 122.041 121.223 -0.048 0.000 2.141 303 L HA -0.027 4.312 4.340 -0.000 0.000 0.209 303 L C 2.630 179.443 176.870 -0.094 0.000 1.094 303 L CA 1.326 56.097 54.840 -0.115 0.000 0.763 303 L CB -0.513 41.421 42.059 -0.207 0.000 0.908 303 L HN 0.237 nan 8.230 nan 0.000 0.437 304 D N -0.674 119.689 120.400 -0.063 0.000 2.183 304 D HA -0.119 4.521 4.640 -0.000 0.000 0.203 304 D C 2.118 178.400 176.300 -0.030 0.000 0.969 304 D CA 1.351 55.324 54.000 -0.046 0.000 0.842 304 D CB 0.107 40.886 40.800 -0.034 0.000 0.957 304 D HN 0.249 nan 8.370 nan 0.000 0.484 305 T N 1.553 116.093 114.554 -0.023 0.000 2.777 305 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 305 T C 2.049 176.742 174.700 -0.011 0.000 1.040 305 T CA 0.160 62.253 62.100 -0.012 0.000 1.141 305 T CB -0.151 68.714 68.868 -0.005 0.000 0.868 305 T HN 0.128 nan 8.240 nan 0.000 0.444 306 L N 1.663 122.875 121.223 -0.018 0.000 1.989 306 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 306 L C 2.630 179.495 176.870 -0.009 0.000 1.071 306 L CA 1.911 56.745 54.840 -0.011 0.000 0.749 306 L CB -0.397 41.649 42.059 -0.022 0.000 0.890 306 L HN 0.390 nan 8.230 nan 0.000 0.431 307 K N -0.749 119.638 120.400 -0.022 0.000 2.360 307 K HA -0.110 4.210 4.320 -0.000 0.000 0.201 307 K C 1.534 178.132 176.600 -0.003 0.000 1.046 307 K CA 1.464 57.744 56.287 -0.011 0.000 0.945 307 K CB -0.368 32.119 32.500 -0.022 0.000 0.750 307 K HN 0.388 nan 8.250 nan 0.000 0.464 308 S N 0.368 116.065 115.700 -0.005 0.000 2.605 308 S HA 0.197 4.666 4.470 -0.000 0.000 0.217 308 S C 0.712 175.313 174.600 0.001 0.000 0.958 308 S CA -0.766 57.433 58.200 -0.002 0.000 0.919 308 S CB -0.328 62.870 63.200 -0.004 0.000 0.780 308 S HN 0.172 nan 8.310 nan 0.000 0.507 309 L N 0.000 121.225 121.223 0.003 0.000 2.949 309 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 309 L CA 0.000 54.843 54.840 0.005 0.000 0.813 309 L CB 0.000 42.063 42.059 0.007 0.000 0.961 309 L HN 0.000 nan 8.230 nan 0.000 0.502