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 2a8a_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVAINSFNYN DPVNDDTILY MQIPYEEKSK KYYKAFEIMR NVWIIPERNT DATA SEQUENCE IGTNPSDFDP PASLKNGSSA YYDPNYLTTD AEKDRYLKTT IKLFKRINSN DATA SEQUENCE PAGKVLLQEI SYAKPYLGND HTPIDEFSPV TRTTSVNIKL STNVESSMLL DATA SEQUENCE NLLVLGAGPD IFESCCYPVR KLIDPDVVYD PSNYGFGSIN IVTFSPEYEY DATA SEQUENCE TFNDXXXXXX XXXESFIADP AISLAHELIH ALHGLYGARG VTYEETIEVK DATA SEQUENCE QAPLMIAEKP IRLEEFLTFG GQDLNIITSA MKEKIYNNLL ANYEKIATRL DATA SEQUENCE SEVNSAPPEY DINEYKDYFQ WKYGLDKNAD GSYTVNENKF NEIYKKLYSF DATA SEQUENCE TESDLANKFK VKCRNTYFIK YEFLKVPNLL DDDIYTVSEG FNIGNLAVNN DATA SEQUENCE RGQSIKLNPK IIDS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.105 63.100 0.008 0.000 0.800 2 P CB 0.000 31.703 31.700 0.006 0.000 0.726 3 V N -1.431 118.475 119.914 -0.013 0.000 3.139 3 V HA 0.646 4.791 4.120 0.042 0.000 0.307 3 V C 0.320 176.398 176.094 -0.026 0.000 1.095 3 V CA -0.240 62.043 62.300 -0.028 0.000 1.160 3 V CB -0.007 31.784 31.823 -0.053 0.000 1.003 3 V HN 0.786 nan 8.190 nan 0.000 0.489 4 A N 4.904 127.700 122.820 -0.039 0.000 2.290 4 A HA 0.763 5.108 4.320 0.042 0.000 0.310 4 A C -0.256 177.281 177.584 -0.078 0.000 1.202 4 A CA -0.710 51.294 52.037 -0.054 0.000 0.837 4 A CB 0.117 19.081 19.000 -0.059 0.000 1.139 4 A HN 0.851 nan 8.150 nan 0.000 0.509 5 I N 3.333 123.853 120.570 -0.082 0.000 2.354 5 I HA 0.189 4.384 4.170 0.042 0.000 0.292 5 I C -0.223 175.791 176.117 -0.171 0.000 0.989 5 I CA -0.713 60.520 61.300 -0.111 0.000 1.188 5 I CB 1.371 39.337 38.000 -0.056 0.000 1.342 5 I HN 0.641 nan 8.210 nan 0.000 0.457 6 N N 3.832 122.388 118.700 -0.241 0.000 2.445 6 N HA 0.321 5.086 4.740 0.042 0.000 0.264 6 N C -0.672 174.498 175.510 -0.567 0.000 1.227 6 N CA -0.207 52.577 53.050 -0.443 0.000 0.963 6 N CB 1.426 39.567 38.487 -0.578 0.000 1.188 6 N HN 0.458 nan 8.380 nan 0.000 0.491 7 S N 0.338 115.590 115.700 -0.747 0.000 2.503 7 S HA 0.745 5.240 4.470 0.042 0.000 0.301 7 S C -1.023 173.115 174.600 -0.770 0.000 1.087 7 S CA -0.519 57.359 58.200 -0.537 0.000 1.042 7 S CB 0.609 63.641 63.200 -0.280 0.000 1.043 7 S HN 0.361 nan 8.310 nan 0.000 0.489 8 F N 0.852 120.761 119.950 -0.068 0.000 2.662 8 F HA 0.486 5.038 4.527 0.042 0.000 0.312 8 F C -0.229 175.522 175.800 -0.082 0.000 1.113 8 F CA -1.028 56.941 58.000 -0.053 0.000 0.951 8 F CB 1.660 40.610 39.000 -0.084 0.000 1.344 8 F HN 0.407 nan 8.300 nan 0.000 0.462 9 N N -0.512 118.306 118.700 0.196 0.000 2.272 9 N HA 0.265 5.030 4.740 0.042 0.000 0.305 9 N C -0.226 175.348 175.510 0.107 0.000 1.103 9 N CA -0.780 52.336 53.050 0.111 0.000 0.791 9 N CB 1.676 40.229 38.487 0.110 0.000 1.356 9 N HN 0.645 nan 8.380 nan 0.000 0.486 10 Y N 1.474 121.753 120.300 -0.034 0.000 2.274 10 Y HA -0.050 4.525 4.550 0.041 0.000 0.290 10 Y C 1.084 177.115 175.900 0.219 0.000 1.145 10 Y CA 1.663 59.777 58.100 0.024 0.000 1.203 10 Y CB 0.057 38.535 38.460 0.028 0.000 0.984 10 Y HN 0.567 nan 8.280 nan 0.000 0.533 11 N N 0.439 119.225 118.700 0.143 0.000 2.515 11 N HA -0.067 4.698 4.740 0.042 0.000 0.185 11 N C -0.569 174.974 175.510 0.053 0.000 1.109 11 N CA 0.575 53.669 53.050 0.074 0.000 0.903 11 N CB -0.393 38.159 38.487 0.109 0.000 0.969 11 N HN 0.319 nan 8.380 nan 0.000 0.450 12 D N 2.654 123.120 120.400 0.110 0.000 2.487 12 D HA 0.036 4.701 4.640 0.042 0.000 0.243 12 D C -1.913 174.400 176.300 0.022 0.000 1.154 12 D CA -0.767 53.299 54.000 0.110 0.000 0.876 12 D CB 0.594 41.531 40.800 0.229 0.000 1.161 12 D HN 0.229 nan 8.370 nan 0.000 0.478 13 P HA -0.025 nan 4.420 nan 0.000 0.272 13 P C -0.070 177.148 177.300 -0.138 0.000 1.230 13 P CA -0.538 62.517 63.100 -0.076 0.000 0.788 13 P CB 0.567 32.245 31.700 -0.037 0.000 0.949 14 V N -0.391 119.375 119.914 -0.246 0.000 2.788 14 V HA 0.083 4.228 4.120 0.042 0.000 0.307 14 V C 0.812 176.811 176.094 -0.158 0.000 1.069 14 V CA 0.239 62.352 62.300 -0.312 0.000 1.173 14 V CB -0.689 30.842 31.823 -0.487 0.000 0.925 14 V HN 0.748 nan 8.190 nan 0.000 0.492 15 N N 0.092 118.722 118.700 -0.117 0.000 2.241 15 N HA 0.155 4.920 4.740 0.042 0.000 0.238 15 N C -0.013 175.477 175.510 -0.032 0.000 1.244 15 N CA 0.086 53.106 53.050 -0.050 0.000 0.880 15 N CB -0.005 38.476 38.487 -0.009 0.000 1.179 15 N HN 0.721 nan 8.380 nan 0.000 0.513 16 D N -0.608 119.760 120.400 -0.053 0.000 2.882 16 D HA -0.230 4.435 4.640 0.042 0.000 0.229 16 D C -0.136 176.180 176.300 0.027 0.000 1.167 16 D CA 1.514 55.499 54.000 -0.024 0.000 0.759 16 D CB -0.626 40.160 40.800 -0.024 0.000 1.088 16 D HN 0.606 nan 8.370 nan 0.000 0.425 17 D N -1.492 118.944 120.400 0.060 0.000 3.001 17 D HA 0.025 4.690 4.640 0.042 0.000 0.183 17 D C 1.679 178.091 176.300 0.188 0.000 1.502 17 D CA 1.854 55.917 54.000 0.104 0.000 1.490 17 D CB -0.102 40.733 40.800 0.059 0.000 1.274 17 D HN 0.140 nan 8.370 nan 0.000 0.269 18 T N -1.097 113.521 114.554 0.107 0.000 3.040 18 T HA 0.408 4.783 4.350 0.042 0.000 0.250 18 T C 0.919 175.571 174.700 -0.080 0.000 1.058 18 T CA -0.101 62.003 62.100 0.006 0.000 0.988 18 T CB 0.591 69.544 68.868 0.142 0.000 0.993 18 T HN 0.142 nan 8.240 nan 0.000 0.519 19 I N 1.678 122.221 120.570 -0.046 0.000 2.468 19 I HA 0.534 4.729 4.170 0.042 0.000 0.284 19 I C -1.043 174.920 176.117 -0.257 0.000 1.038 19 I CA -0.899 60.214 61.300 -0.313 0.000 1.083 19 I CB 1.954 39.700 38.000 -0.422 0.000 1.223 19 I HN 0.078 nan 8.210 nan 0.000 0.443 20 L N 4.728 125.801 121.223 -0.249 0.000 2.322 20 L HA 0.546 4.911 4.340 0.042 0.000 0.252 20 L C -1.368 175.304 176.870 -0.330 0.000 1.055 20 L CA -0.998 53.671 54.840 -0.285 0.000 0.849 20 L CB 2.279 44.243 42.059 -0.158 0.000 1.446 20 L HN 0.257 nan 8.230 nan 0.000 0.416 21 Y N 1.507 121.744 120.300 -0.105 0.000 2.326 21 Y HA 0.611 5.185 4.550 0.041 0.000 0.337 21 Y C 0.097 176.048 175.900 0.085 0.000 1.023 21 Y CA -0.286 57.796 58.100 -0.029 0.000 1.143 21 Y CB 1.544 39.944 38.460 -0.101 0.000 1.183 21 Y HN 0.337 nan 8.280 nan 0.000 0.485 22 M N 2.914 122.708 119.600 0.322 0.000 2.501 22 M HA 0.407 4.912 4.480 0.042 0.000 0.293 22 M C -1.497 174.920 176.300 0.195 0.000 1.192 22 M CA -0.598 54.829 55.300 0.213 0.000 0.886 22 M CB 1.988 34.600 32.600 0.020 0.000 1.710 22 M HN 0.623 nan 8.290 nan 0.000 0.457 23 Q N 3.007 122.800 119.800 -0.012 0.000 2.259 23 Q HA 0.487 4.852 4.340 0.042 0.000 0.246 23 Q C -0.919 175.091 176.000 0.016 0.000 0.920 23 Q CA -0.415 55.319 55.803 -0.116 0.000 0.895 23 Q CB 1.928 30.451 28.738 -0.359 0.000 1.220 23 Q HN 0.663 nan 8.270 nan 0.000 0.439 24 I N 4.007 124.631 120.570 0.089 0.000 2.416 24 I HA 0.126 4.321 4.170 0.042 0.000 0.288 24 I C -2.034 174.092 176.117 0.015 0.000 1.051 24 I CA -2.036 59.290 61.300 0.042 0.000 1.375 24 I CB 0.799 38.806 38.000 0.013 0.000 1.407 24 I HN 0.253 nan 8.210 nan 0.000 0.516 25 P HA -0.106 nan 4.420 nan 0.000 0.264 25 P C -0.512 176.783 177.300 -0.009 0.000 1.179 25 P CA 0.715 63.730 63.100 -0.142 0.000 0.763 25 P CB 0.094 31.646 31.700 -0.246 0.000 0.806 26 Y N -0.235 120.061 120.300 -0.007 0.000 4.784 26 Y HA -0.246 4.326 4.550 0.036 0.000 0.278 26 Y C 0.978 176.874 175.900 -0.008 0.000 0.980 26 Y CA 1.465 59.561 58.100 -0.008 0.000 1.845 26 Y CB -2.303 36.155 38.460 -0.004 0.000 1.177 26 Y HN 0.490 nan 8.280 nan 0.000 0.460 27 E N 0.103 120.377 120.200 0.123 0.000 2.585 27 E HA 0.125 4.500 4.350 0.042 0.000 0.206 27 E C 0.917 177.522 176.600 0.009 0.000 1.007 27 E CA 0.102 56.548 56.400 0.076 0.000 1.028 27 E CB 0.228 29.987 29.700 0.099 0.000 1.087 27 E HN 0.452 nan 8.360 nan 0.000 0.455 28 E N 1.359 121.546 120.200 -0.021 0.000 2.077 28 E HA -0.235 4.140 4.350 0.042 0.000 0.193 28 E C 1.737 178.296 176.600 -0.069 0.000 0.989 28 E CA 1.239 57.591 56.400 -0.080 0.000 0.800 28 E CB -0.157 29.502 29.700 -0.068 0.000 0.746 28 E HN 0.258 nan 8.360 nan 0.000 0.452 29 K N 0.844 121.229 120.400 -0.026 0.000 2.519 29 K HA -0.029 4.316 4.320 0.042 0.000 0.196 29 K C 1.662 178.252 176.600 -0.018 0.000 1.041 29 K CA 1.373 57.650 56.287 -0.017 0.000 0.954 29 K CB -0.105 32.395 32.500 -0.001 0.000 0.774 29 K HN 0.138 nan 8.250 nan 0.000 0.480 30 S N 1.037 116.723 115.700 -0.023 0.000 2.522 30 S HA 0.033 4.528 4.470 0.042 0.000 0.227 30 S C 0.495 175.071 174.600 -0.041 0.000 0.986 30 S CA 0.244 58.433 58.200 -0.018 0.000 0.929 30 S CB -0.292 62.911 63.200 0.005 0.000 0.769 30 S HN 0.466 nan 8.310 nan 0.000 0.529 31 K N -0.221 120.136 120.400 -0.071 0.000 3.407 31 K HA -0.163 4.183 4.320 0.042 0.000 0.312 31 K C -0.580 175.968 176.600 -0.088 0.000 1.302 31 K CA 1.081 57.332 56.287 -0.059 0.000 0.931 31 K CB -1.565 30.939 32.500 0.006 0.000 1.257 31 K HN 0.499 nan 8.250 nan 0.000 0.454 32 K N 0.617 120.910 120.400 -0.178 0.000 2.205 32 K HA 0.368 4.713 4.320 0.042 0.000 0.279 32 K C -0.523 175.805 176.600 -0.453 0.000 1.027 32 K CA -0.237 55.895 56.287 -0.259 0.000 0.932 32 K CB 0.562 32.914 32.500 -0.246 0.000 1.032 32 K HN -0.005 nan 8.250 nan 0.000 0.466 33 Y N 1.093 121.127 120.300 -0.444 0.000 2.524 33 Y HA 0.381 4.957 4.550 0.043 0.000 0.344 33 Y C -0.707 174.892 175.900 -0.503 0.000 1.012 33 Y CA -0.781 57.143 58.100 -0.294 0.000 1.068 33 Y CB 1.545 39.898 38.460 -0.179 0.000 1.249 33 Y HN 0.428 nan 8.280 nan 0.000 0.468 34 Y N 0.017 120.463 120.300 0.244 0.000 2.545 34 Y HA 0.380 4.955 4.550 0.042 0.000 0.348 34 Y C -0.387 175.676 175.900 0.272 0.000 1.002 34 Y CA -1.633 56.609 58.100 0.237 0.000 1.039 34 Y CB 1.691 40.254 38.460 0.172 0.000 1.271 34 Y HN 0.353 nan 8.280 nan 0.000 0.467 35 K N 1.694 122.335 120.400 0.403 0.000 2.416 35 K HA 0.601 4.946 4.320 0.042 0.000 0.283 35 K C -0.791 175.821 176.600 0.020 0.000 1.037 35 K CA 0.003 56.323 56.287 0.056 0.000 0.995 35 K CB 0.237 32.678 32.500 -0.098 0.000 0.938 35 K HN 0.781 nan 8.250 nan 0.000 0.475 36 A N 4.407 127.096 122.820 -0.219 0.000 2.374 36 A HA 0.725 5.070 4.320 0.042 0.000 0.317 36 A C -1.415 175.977 177.584 -0.320 0.000 1.094 36 A CA -0.744 51.290 52.037 -0.004 0.000 0.765 36 A CB 0.624 19.722 19.000 0.163 0.000 1.268 36 A HN 0.632 nan 8.150 nan 0.000 0.438 37 F N 0.162 120.136 119.950 0.040 0.000 2.529 37 F HA 0.415 4.966 4.527 0.041 0.000 0.320 37 F C 0.355 175.853 175.800 -0.503 0.000 1.118 37 F CA -0.368 57.361 58.000 -0.451 0.000 0.915 37 F CB 2.270 40.783 39.000 -0.811 0.000 1.161 37 F HN 0.686 nan 8.300 nan 0.000 0.445 38 E N 3.788 123.507 120.200 -0.801 0.000 1.996 38 E HA 0.258 4.633 4.350 0.042 0.000 0.280 38 E C 0.668 177.070 176.600 -0.329 0.000 1.092 38 E CA -0.058 55.672 56.400 -1.117 0.000 0.862 38 E CB 0.482 29.161 29.700 -1.702 0.000 1.066 38 E HN 0.721 nan 8.360 nan 0.000 0.396 39 I N 4.591 124.972 120.570 -0.314 0.000 2.252 39 I HA -0.179 4.016 4.170 0.042 0.000 0.245 39 I C 1.050 176.987 176.117 -0.300 0.000 1.102 39 I CA 1.054 62.184 61.300 -0.284 0.000 1.385 39 I CB -0.200 37.392 38.000 -0.680 0.000 1.064 39 I HN 0.595 nan 8.210 nan 0.000 0.414 40 M N -1.733 117.672 119.600 -0.325 0.000 2.603 40 M HA 0.405 4.910 4.480 0.042 0.000 0.275 40 M C -0.327 175.854 176.300 -0.199 0.000 1.226 40 M CA -0.889 54.281 55.300 -0.217 0.000 0.870 40 M CB 1.888 34.393 32.600 -0.158 0.000 1.716 40 M HN -0.260 nan 8.290 nan 0.000 0.482 41 R N 1.616 122.045 120.500 -0.117 0.000 2.481 41 R HA -0.033 4.332 4.340 0.042 0.000 0.291 41 R C -0.247 176.053 176.300 0.000 0.000 0.934 41 R CA 2.161 58.230 56.100 -0.051 0.000 1.116 41 R CB -0.427 29.877 30.300 0.008 0.000 0.895 41 R HN 1.025 nan 8.270 nan 0.000 0.410 42 N N 0.456 119.206 118.700 0.082 0.000 2.863 42 N HA -0.198 4.567 4.740 0.042 0.000 0.245 42 N C -1.404 174.230 175.510 0.206 0.000 1.001 42 N CA 0.652 53.822 53.050 0.201 0.000 0.901 42 N CB -0.516 38.064 38.487 0.154 0.000 1.124 42 N HN 0.187 nan 8.380 nan 0.000 0.582 43 V N 0.605 120.546 119.914 0.044 0.000 2.409 43 V HA 0.482 4.627 4.120 0.042 0.000 0.290 43 V C -0.511 175.517 176.094 -0.109 0.000 1.017 43 V CA -0.528 61.794 62.300 0.037 0.000 0.841 43 V CB 0.481 32.272 31.823 -0.054 0.000 1.003 43 V HN 0.161 nan 8.190 nan 0.000 0.426 44 W N 4.377 125.680 121.300 0.005 0.000 2.706 44 W HA 0.793 5.478 4.660 0.041 0.000 0.346 44 W C -0.316 176.230 176.519 0.045 0.000 1.071 44 W CA -0.699 56.654 57.345 0.014 0.000 1.206 44 W CB 1.721 31.195 29.460 0.022 0.000 1.413 44 W HN 0.409 nan 8.180 nan 0.000 0.542 45 I N 3.149 123.895 120.570 0.293 0.000 2.545 45 I HA 0.523 4.718 4.170 0.042 0.000 0.292 45 I C -1.268 175.062 176.117 0.355 0.000 1.040 45 I CA -0.969 60.492 61.300 0.267 0.000 1.068 45 I CB 1.160 39.251 38.000 0.151 0.000 1.251 45 I HN 0.334 nan 8.210 nan 0.000 0.424 46 I N 9.373 130.136 120.570 0.321 0.000 2.390 46 I HA 0.333 4.528 4.170 0.042 0.000 0.283 46 I C -2.091 174.215 176.117 0.315 0.000 1.016 46 I CA -1.749 59.737 61.300 0.311 0.000 1.151 46 I CB 1.768 39.879 38.000 0.185 0.000 1.293 46 I HN 0.386 nan 8.210 nan 0.000 0.458 47 P HA 0.128 nan 4.420 nan 0.000 0.231 47 P C -0.667 176.693 177.300 0.099 0.000 1.756 47 P CA 0.241 63.562 63.100 0.369 0.000 0.990 47 P CB 0.145 32.061 31.700 0.360 0.000 1.973 48 E N 1.178 121.377 120.200 -0.001 0.000 2.416 48 E HA 0.370 4.745 4.350 0.042 0.000 0.273 48 E C 0.154 176.641 176.600 -0.189 0.000 0.935 48 E CA -1.087 55.223 56.400 -0.150 0.000 0.784 48 E CB 1.655 31.214 29.700 -0.236 0.000 1.301 48 E HN 0.137 nan 8.360 nan 0.000 0.454 49 R N 1.496 121.856 120.500 -0.233 0.000 2.623 49 R HA 0.090 4.455 4.340 0.042 0.000 0.271 49 R C 0.347 176.628 176.300 -0.032 0.000 1.043 49 R CA -0.251 55.764 56.100 -0.142 0.000 1.083 49 R CB -0.186 29.955 30.300 -0.266 0.000 0.974 49 R HN 0.368 nan 8.270 nan 0.000 0.436 50 N N 1.741 120.510 118.700 0.114 0.000 2.421 50 N HA -0.038 4.727 4.740 0.042 0.000 0.260 50 N C 0.266 175.934 175.510 0.264 0.000 1.173 50 N CA 0.119 53.255 53.050 0.143 0.000 0.960 50 N CB 0.495 39.075 38.487 0.154 0.000 1.273 50 N HN 0.506 nan 8.380 nan 0.000 0.497 51 T N 0.582 115.254 114.554 0.197 0.000 3.129 51 T HA 0.210 4.585 4.350 0.042 0.000 0.251 51 T C 1.161 175.960 174.700 0.165 0.000 1.117 51 T CA -0.266 62.000 62.100 0.277 0.000 1.034 51 T CB -0.343 68.616 68.868 0.151 0.000 0.968 51 T HN 0.368 nan 8.240 nan 0.000 0.526 52 I N 2.375 123.018 120.570 0.121 0.000 2.741 52 I HA 0.263 4.458 4.170 0.042 0.000 0.288 52 I C 1.545 177.663 176.117 0.003 0.000 1.192 52 I CA 1.048 62.396 61.300 0.079 0.000 1.426 52 I CB -0.056 38.017 38.000 0.123 0.000 1.367 52 I HN 0.526 nan 8.210 nan 0.000 0.563 53 G N 3.760 112.533 108.800 -0.045 0.000 2.198 53 G HA2 -0.250 3.735 3.960 0.042 0.000 0.260 53 G HA3 -0.250 3.735 3.960 0.042 0.000 0.260 53 G C 0.176 175.050 174.900 -0.043 0.000 1.025 53 G CA 0.508 45.558 45.100 -0.083 0.000 0.769 53 G HN 0.917 nan 8.290 nan 0.000 0.507 54 T N -3.214 111.348 114.554 0.013 0.000 2.864 54 T HA 0.698 5.073 4.350 0.042 0.000 0.289 54 T C -0.494 174.252 174.700 0.077 0.000 1.082 54 T CA -0.508 61.608 62.100 0.026 0.000 1.009 54 T CB 2.240 71.137 68.868 0.047 0.000 1.234 54 T HN 0.267 nan 8.240 nan 0.000 0.526 55 N N 0.714 119.465 118.700 0.085 0.000 2.240 55 N HA 0.446 5.211 4.740 0.042 0.000 0.302 55 N C -2.291 173.326 175.510 0.178 0.000 1.106 55 N CA -2.089 51.019 53.050 0.096 0.000 0.778 55 N CB 2.410 40.924 38.487 0.045 0.000 1.431 55 N HN 0.321 nan 8.380 nan 0.000 0.479 56 P HA -0.270 nan 4.420 nan 0.000 0.218 56 P C 0.988 178.421 177.300 0.222 0.000 1.154 56 P CA 1.527 64.745 63.100 0.196 0.000 0.872 56 P CB 0.133 31.882 31.700 0.081 0.000 0.790 57 S N -1.974 113.798 115.700 0.120 0.000 2.515 57 S HA -0.113 4.382 4.470 0.042 0.000 0.231 57 S C 1.494 176.124 174.600 0.050 0.000 0.987 57 S CA 0.930 59.174 58.200 0.073 0.000 0.936 57 S CB -0.949 62.264 63.200 0.022 0.000 0.766 57 S HN 0.135 nan 8.310 nan 0.000 0.528 58 D N 0.805 121.235 120.400 0.051 0.000 2.312 58 D HA 0.048 4.713 4.640 0.042 0.000 0.211 58 D C 0.951 177.194 176.300 -0.094 0.000 0.964 58 D CA 0.722 54.678 54.000 -0.072 0.000 0.877 58 D CB -0.264 40.440 40.800 -0.160 0.000 0.924 58 D HN 0.495 nan 8.370 nan 0.000 0.515 59 F N 1.084 121.069 119.950 0.059 0.000 2.512 59 F HA 0.016 4.568 4.527 0.042 0.000 0.296 59 F C 0.977 176.823 175.800 0.077 0.000 1.110 59 F CA 0.225 58.279 58.000 0.090 0.000 1.446 59 F CB 0.202 39.220 39.000 0.030 0.000 1.092 59 F HN -0.297 nan 8.300 nan 0.000 0.554 60 D N 2.450 122.939 120.400 0.147 0.000 2.345 60 D HA 0.105 4.770 4.640 0.042 0.000 0.247 60 D C -2.178 174.062 176.300 -0.101 0.000 1.108 60 D CA -1.509 52.512 54.000 0.035 0.000 0.894 60 D CB 0.400 41.203 40.800 0.004 0.000 1.203 60 D HN -0.034 nan 8.370 nan 0.000 0.430 61 P HA 0.082 nan 4.420 nan 0.000 0.265 61 P C -2.401 174.692 177.300 -0.346 0.000 1.193 61 P CA -0.864 62.048 63.100 -0.313 0.000 0.765 61 P CB -0.103 31.509 31.700 -0.147 0.000 0.823 62 P HA 0.169 nan 4.420 nan 0.000 0.278 62 P C 0.250 177.423 177.300 -0.212 0.000 1.238 62 P CA -0.480 62.421 63.100 -0.332 0.000 0.794 62 P CB 0.900 32.362 31.700 -0.396 0.000 0.955 63 A N 2.102 124.838 122.820 -0.141 0.000 2.252 63 A HA 0.002 4.347 4.320 0.042 0.000 0.207 63 A C 1.491 179.027 177.584 -0.080 0.000 1.194 63 A CA 0.721 52.701 52.037 -0.094 0.000 0.809 63 A CB -1.012 17.947 19.000 -0.069 0.000 0.814 63 A HN 0.582 nan 8.150 nan 0.000 0.482 64 S N -0.405 115.236 115.700 -0.097 0.000 2.614 64 S HA 0.522 5.017 4.470 0.042 0.000 0.230 64 S C 0.065 174.630 174.600 -0.058 0.000 0.952 64 S CA 0.003 58.161 58.200 -0.071 0.000 0.949 64 S CB -0.974 62.184 63.200 -0.070 0.000 0.786 64 S HN 1.010 nan 8.310 nan 0.000 0.478 65 L N -2.086 119.099 121.223 -0.062 0.000 2.724 65 L HA 0.504 4.869 4.340 0.042 0.000 0.258 65 L C -1.644 175.211 176.870 -0.025 0.000 0.967 65 L CA -1.227 53.592 54.840 -0.035 0.000 0.891 65 L CB 1.316 43.358 42.059 -0.028 0.000 1.456 65 L HN 0.026 nan 8.230 nan 0.000 0.416 66 K N 1.589 121.988 120.400 -0.002 0.000 2.278 66 K HA 0.191 4.536 4.320 0.042 0.000 0.289 66 K C -0.272 176.342 176.600 0.024 0.000 1.080 66 K CA -0.297 55.996 56.287 0.010 0.000 0.934 66 K CB 0.231 32.742 32.500 0.018 0.000 1.093 66 K HN 0.577 nan 8.250 nan 0.000 0.459 67 N N 2.443 121.160 118.700 0.027 0.000 2.359 67 N HA -0.008 4.757 4.740 0.042 0.000 0.261 67 N C 1.047 176.616 175.510 0.098 0.000 1.267 67 N CA 1.916 55.006 53.050 0.066 0.000 0.864 67 N CB 0.359 38.891 38.487 0.075 0.000 1.063 67 N HN 0.848 nan 8.380 nan 0.000 0.474 68 G N 0.926 109.763 108.800 0.061 0.000 2.195 68 G HA2 -0.301 3.684 3.960 0.042 0.000 0.224 68 G HA3 -0.301 3.684 3.960 0.042 0.000 0.224 68 G C 0.939 175.884 174.900 0.075 0.000 0.990 68 G CA 0.749 45.822 45.100 -0.045 0.000 0.639 68 G HN 0.800 nan 8.290 nan 0.000 0.514 69 S N 0.735 116.488 115.700 0.088 0.000 2.288 69 S HA 0.181 4.676 4.470 0.042 0.000 0.198 69 S C 2.500 177.246 174.600 0.243 0.000 1.021 69 S CA 2.003 60.290 58.200 0.145 0.000 0.973 69 S CB -0.736 62.516 63.200 0.087 0.000 0.946 69 S HN 1.439 nan 8.310 nan 0.000 0.470 70 S N 1.620 117.424 115.700 0.173 0.000 2.458 70 S HA 0.624 5.119 4.470 0.042 0.000 0.223 70 S C 0.561 175.278 174.600 0.196 0.000 1.019 70 S CA 0.056 58.387 58.200 0.217 0.000 0.937 70 S CB -0.397 62.886 63.200 0.139 0.000 0.788 70 S HN 1.042 nan 8.310 nan 0.000 0.511 71 A N 0.118 122.932 122.820 -0.011 0.000 2.566 71 A HA 0.724 5.069 4.320 0.042 0.000 0.292 71 A C -1.973 175.202 177.584 -0.682 0.000 1.112 71 A CA -0.690 51.145 52.037 -0.336 0.000 0.707 71 A CB 1.076 20.032 19.000 -0.074 0.000 1.302 71 A HN 0.403 nan 8.150 nan 0.000 0.409 72 Y N 0.211 119.715 120.300 -1.327 0.000 2.373 72 Y HA 0.678 5.253 4.550 0.041 0.000 0.336 72 Y C -1.937 173.528 175.900 -0.725 0.000 0.979 72 Y CA -1.305 56.163 58.100 -1.054 0.000 1.080 72 Y CB 1.384 38.866 38.460 -1.629 0.000 1.190 72 Y HN 0.595 nan 8.280 nan 0.000 0.446 73 Y N 4.077 123.858 120.300 -0.866 0.000 2.393 73 Y HA 0.505 5.080 4.550 0.041 0.000 0.341 73 Y C -0.675 174.767 175.900 -0.763 0.000 0.988 73 Y CA -0.814 56.904 58.100 -0.637 0.000 1.078 73 Y CB 1.975 40.225 38.460 -0.349 0.000 1.203 73 Y HN 0.562 nan 8.280 nan 0.000 0.453 74 D N 4.317 124.518 120.400 -0.332 0.000 2.333 74 D HA 0.152 4.817 4.640 0.042 0.000 0.225 74 D C -2.351 173.964 176.300 0.025 0.000 1.345 74 D CA -1.867 52.017 54.000 -0.193 0.000 0.971 74 D CB 1.823 42.469 40.800 -0.255 0.000 1.451 74 D HN 0.183 nan 8.370 nan 0.000 0.561 75 P HA -0.064 nan 4.420 nan 0.000 0.225 75 P C 0.530 177.834 177.300 0.007 0.000 1.148 75 P CA 0.534 63.680 63.100 0.076 0.000 0.779 75 P CB 0.530 32.275 31.700 0.074 0.000 0.780 76 N N -1.206 117.512 118.700 0.031 0.000 2.424 76 N HA -0.057 4.708 4.740 0.042 0.000 0.178 76 N C 0.627 176.160 175.510 0.039 0.000 1.060 76 N CA -0.042 53.019 53.050 0.018 0.000 0.901 76 N CB -0.496 38.012 38.487 0.035 0.000 0.979 76 N HN 0.235 nan 8.380 nan 0.000 0.451 77 Y N 2.233 122.512 120.300 -0.034 0.000 2.717 77 Y HA 0.071 4.646 4.550 0.041 0.000 0.330 77 Y C 0.893 176.746 175.900 -0.078 0.000 1.217 77 Y CA -0.570 57.512 58.100 -0.030 0.000 1.506 77 Y CB 0.226 38.684 38.460 -0.004 0.000 1.268 77 Y HN 0.039 nan 8.280 nan 0.000 0.561 78 L N 5.379 126.153 121.223 -0.747 0.000 3.512 78 L HA -0.269 4.096 4.340 0.042 0.000 0.446 78 L C 0.743 177.381 176.870 -0.387 0.000 1.290 78 L CA 1.795 56.186 54.840 -0.748 0.000 0.871 78 L CB -1.786 39.585 42.059 -1.146 0.000 1.767 78 L HN 0.984 nan 8.230 nan 0.000 0.855 79 T N -6.057 108.356 114.554 -0.235 0.000 2.969 79 T HA 0.287 4.662 4.350 0.042 0.000 0.250 79 T C 0.824 175.461 174.700 -0.106 0.000 1.021 79 T CA 0.532 62.542 62.100 -0.150 0.000 1.003 79 T CB 0.190 68.998 68.868 -0.101 0.000 1.040 79 T HN 0.668 nan 8.240 nan 0.000 0.492 80 T N 0.030 114.520 114.554 -0.106 0.000 2.943 80 T HA 0.425 4.800 4.350 0.042 0.000 0.284 80 T C 0.258 174.885 174.700 -0.122 0.000 1.015 80 T CA -0.615 61.442 62.100 -0.071 0.000 1.042 80 T CB 1.548 70.395 68.868 -0.035 0.000 1.055 80 T HN -0.198 nan 8.240 nan 0.000 0.500 81 D N 1.226 121.583 120.400 -0.071 0.000 2.149 81 D HA -0.063 4.602 4.640 0.042 0.000 0.198 81 D C 2.323 178.556 176.300 -0.110 0.000 0.990 81 D CA 1.740 55.675 54.000 -0.108 0.000 0.839 81 D CB -0.731 40.146 40.800 0.128 0.000 0.948 81 D HN 0.761 nan 8.370 nan 0.000 0.460 82 A N 1.034 123.834 122.820 -0.033 0.000 1.883 82 A HA -0.247 4.098 4.320 0.042 0.000 0.217 82 A C 2.064 179.628 177.584 -0.034 0.000 1.186 82 A CA 1.734 53.766 52.037 -0.008 0.000 0.624 82 A CB -0.593 18.414 19.000 0.012 0.000 0.822 82 A HN 0.260 nan 8.150 nan 0.000 0.444 83 E N -0.330 119.832 120.200 -0.063 0.000 2.106 83 E HA -0.140 4.235 4.350 0.042 0.000 0.192 83 E C 2.476 179.021 176.600 -0.092 0.000 0.984 83 E CA 1.464 57.829 56.400 -0.058 0.000 0.806 83 E CB -0.278 29.361 29.700 -0.102 0.000 0.750 83 E HN 0.657 nan 8.360 nan 0.000 0.458 84 K N 1.469 121.730 120.400 -0.231 0.000 2.057 84 K HA -0.232 4.113 4.320 0.042 0.000 0.207 84 K C 1.672 178.167 176.600 -0.175 0.000 1.049 84 K CA 2.014 58.103 56.287 -0.330 0.000 0.931 84 K CB -0.987 nan 32.500 nan 0.000 0.714 84 K HN 0.144 nan 8.250 nan 0.000 0.440 85 D N -0.385 119.938 120.400 -0.127 0.000 2.144 85 D HA -0.111 4.554 4.640 0.042 0.000 0.199 85 D C 2.143 178.450 176.300 0.012 0.000 0.984 85 D CA 1.045 55.051 54.000 0.010 0.000 0.834 85 D CB 0.069 40.911 40.800 0.070 0.000 0.955 85 D HN 0.489 nan 8.370 nan 0.000 0.465 86 R N -1.154 119.364 120.500 0.029 0.000 2.090 86 R HA -0.124 4.241 4.340 0.042 0.000 0.228 86 R C 2.149 178.507 176.300 0.096 0.000 1.110 86 R CA 1.032 57.166 56.100 0.057 0.000 0.973 86 R CB -0.478 29.863 30.300 0.068 0.000 0.869 86 R HN 0.348 nan 8.270 nan 0.000 0.440 87 Y N 1.687 121.985 120.300 -0.004 0.000 2.163 87 Y HA -0.197 4.377 4.550 0.041 0.000 0.288 87 Y C 2.056 177.987 175.900 0.052 0.000 1.136 87 Y CA 1.127 59.248 58.100 0.035 0.000 1.147 87 Y CB -0.439 38.024 38.460 0.004 0.000 0.987 87 Y HN -0.037 nan 8.280 nan 0.000 0.509 88 L N 1.124 122.274 121.223 -0.121 0.000 1.989 88 L HA -0.214 4.152 4.340 0.042 0.000 0.211 88 L C 2.177 178.951 176.870 -0.160 0.000 1.071 88 L CA 2.173 56.880 54.840 -0.223 0.000 0.749 88 L CB -0.880 41.047 42.059 -0.221 0.000 0.890 88 L HN 0.150 nan 8.230 nan 0.000 0.431 89 K N -1.357 118.996 120.400 -0.078 0.000 2.148 89 K HA -0.107 4.238 4.320 0.042 0.000 0.204 89 K C 1.882 178.475 176.600 -0.011 0.000 1.050 89 K CA 1.669 57.938 56.287 -0.032 0.000 0.942 89 K CB -0.279 32.219 32.500 -0.005 0.000 0.724 89 K HN 0.429 nan 8.250 nan 0.000 0.446 90 T N 0.478 115.024 114.554 -0.013 0.000 2.737 90 T HA -0.114 4.261 4.350 0.042 0.000 0.265 90 T C 1.867 176.604 174.700 0.061 0.000 1.038 90 T CA 1.707 63.823 62.100 0.027 0.000 1.144 90 T CB -0.297 68.603 68.868 0.052 0.000 0.866 90 T HN 0.253 nan 8.240 nan 0.000 0.434 91 T N 2.138 116.692 114.554 0.000 0.000 2.746 91 T HA 0.022 4.397 4.350 0.042 0.000 0.267 91 T C 1.969 176.773 174.700 0.174 0.000 1.039 91 T CA 0.904 63.067 62.100 0.105 0.000 1.142 91 T CB -0.397 68.434 68.868 -0.062 0.000 0.866 91 T HN 0.309 nan 8.240 nan 0.000 0.444 92 I N 0.747 121.352 120.570 0.058 0.000 2.226 92 I HA -0.165 4.030 4.170 0.042 0.000 0.245 92 I C 2.609 178.788 176.117 0.104 0.000 1.100 92 I CA 1.244 62.577 61.300 0.055 0.000 1.374 92 I CB -0.270 37.722 38.000 -0.013 0.000 1.057 92 I HN 0.188 nan 8.210 nan 0.000 0.413 93 K N 1.313 121.761 120.400 0.080 0.000 2.097 93 K HA -0.160 4.185 4.320 0.042 0.000 0.206 93 K C 2.114 178.779 176.600 0.107 0.000 1.049 93 K CA 1.302 57.640 56.287 0.085 0.000 0.933 93 K CB -0.020 32.531 32.500 0.085 0.000 0.717 93 K HN 0.279 nan 8.250 nan 0.000 0.442 94 L N -0.241 121.049 121.223 0.112 0.000 2.093 94 L HA -0.110 4.255 4.340 0.042 0.000 0.208 94 L C 2.192 179.039 176.870 -0.039 0.000 1.085 94 L CA 0.926 55.790 54.840 0.040 0.000 0.755 94 L CB -0.392 41.666 42.059 -0.001 0.000 0.904 94 L HN 0.136 nan 8.230 nan 0.000 0.435 95 F N 0.697 120.595 119.950 -0.087 0.000 2.134 95 F HA -0.209 4.342 4.527 0.041 0.000 0.299 95 F C 2.558 178.325 175.800 -0.055 0.000 1.097 95 F CA 1.489 59.433 58.000 -0.092 0.000 1.264 95 F CB -0.149 38.796 39.000 -0.091 0.000 1.001 95 F HN -0.104 nan 8.300 nan 0.000 0.479 96 K N -0.266 120.222 120.400 0.147 0.000 2.097 96 K HA -0.221 4.124 4.320 0.042 0.000 0.206 96 K C 2.137 178.772 176.600 0.057 0.000 1.049 96 K CA 1.418 57.752 56.287 0.078 0.000 0.933 96 K CB -0.190 32.339 32.500 0.049 0.000 0.717 96 K HN 0.088 nan 8.250 nan 0.000 0.442 97 R N 1.264 121.785 120.500 0.036 0.000 2.070 97 R HA -0.107 4.258 4.340 0.042 0.000 0.233 97 R C 2.057 178.400 176.300 0.071 0.000 1.137 97 R CA 1.496 57.609 56.100 0.021 0.000 0.945 97 R CB -0.307 29.968 30.300 -0.042 0.000 0.845 97 R HN 0.111 nan 8.270 nan 0.000 0.430 98 I N 0.952 121.495 120.570 -0.044 0.000 2.264 98 I HA -0.253 3.942 4.170 0.042 0.000 0.248 98 I C 1.726 177.956 176.117 0.189 0.000 1.111 98 I CA 1.290 62.597 61.300 0.011 0.000 1.382 98 I CB -0.355 37.534 38.000 -0.186 0.000 1.060 98 I HN 0.296 nan 8.210 nan 0.000 0.418 99 N N 0.192 118.953 118.700 0.102 0.000 2.521 99 N HA -0.094 4.671 4.740 0.042 0.000 0.188 99 N C 1.728 177.283 175.510 0.076 0.000 1.146 99 N CA 0.883 53.982 53.050 0.082 0.000 0.893 99 N CB 0.016 38.540 38.487 0.063 0.000 0.975 99 N HN 0.325 nan 8.380 nan 0.000 0.451 100 S N -1.958 113.812 115.700 0.117 0.000 2.528 100 S HA 0.074 4.569 4.470 0.042 0.000 0.219 100 S C 0.506 175.100 174.600 -0.010 0.000 0.985 100 S CA -0.381 57.858 58.200 0.065 0.000 0.914 100 S CB -0.018 63.235 63.200 0.087 0.000 0.776 100 S HN 0.208 nan 8.310 nan 0.000 0.526 101 N N 1.269 119.935 118.700 -0.057 0.000 2.284 101 N HA 0.397 5.162 4.740 0.042 0.000 0.300 101 N C -2.633 172.781 175.510 -0.160 0.000 1.047 101 N CA -2.048 50.829 53.050 -0.288 0.000 0.821 101 N CB 2.210 40.113 38.487 -0.973 0.000 1.337 101 N HN -0.216 nan 8.380 nan 0.000 0.482 102 P HA -0.149 nan 4.420 nan 0.000 0.216 102 P C 0.880 178.170 177.300 -0.017 0.000 1.154 102 P CA 1.932 64.998 63.100 -0.057 0.000 0.865 102 P CB 0.225 31.890 31.700 -0.060 0.000 0.789 103 A N -0.498 122.291 122.820 -0.052 0.000 1.902 103 A HA -0.104 4.241 4.320 0.042 0.000 0.217 103 A C 2.476 180.149 177.584 0.148 0.000 1.181 103 A CA 2.138 54.206 52.037 0.051 0.000 0.623 103 A CB -1.812 17.193 19.000 0.009 0.000 0.818 103 A HN 0.307 nan 8.150 nan 0.000 0.443 104 G N -0.604 108.277 108.800 0.136 0.000 2.421 104 G HA2 -0.132 3.853 3.960 0.042 0.000 0.217 104 G HA3 -0.132 3.853 3.960 0.042 0.000 0.217 104 G C 1.629 176.575 174.900 0.076 0.000 1.143 104 G CA 0.899 46.115 45.100 0.194 0.000 0.784 104 G HN 0.576 nan 8.290 nan 0.000 0.541 105 K N 0.172 120.609 120.400 0.062 0.000 2.026 105 K HA -0.048 4.297 4.320 0.042 0.000 0.208 105 K C 2.537 179.153 176.600 0.027 0.000 1.048 105 K CA 1.235 57.542 56.287 0.033 0.000 0.929 105 K CB -0.344 32.172 32.500 0.026 0.000 0.713 105 K HN 0.193 nan 8.250 nan 0.000 0.439 106 V N 1.839 121.801 119.914 0.081 0.000 2.332 106 V HA -0.248 3.897 4.120 0.042 0.000 0.248 106 V C 2.219 178.340 176.094 0.046 0.000 1.055 106 V CA 1.525 63.908 62.300 0.138 0.000 1.038 106 V CB -0.532 31.455 31.823 0.273 0.000 0.651 106 V HN 0.267 nan 8.190 nan 0.000 0.450 107 L N -0.019 121.137 121.223 -0.112 0.000 1.989 107 L HA -0.169 4.196 4.340 0.042 0.000 0.211 107 L C 2.224 178.899 176.870 -0.326 0.000 1.071 107 L CA 1.978 56.464 54.840 -0.590 0.000 0.749 107 L CB -0.644 41.049 42.059 -0.609 0.000 0.890 107 L HN 0.213 nan 8.230 nan 0.000 0.431 108 L N -1.059 120.057 121.223 -0.179 0.000 2.083 108 L HA -0.220 4.145 4.340 0.042 0.000 0.209 108 L C 2.656 179.427 176.870 -0.165 0.000 1.083 108 L CA 1.326 56.096 54.840 -0.116 0.000 0.752 108 L CB -0.626 41.413 42.059 -0.033 0.000 0.899 108 L HN 0.439 nan 8.230 nan 0.000 0.433 109 Q N -0.411 119.278 119.800 -0.185 0.000 2.079 109 Q HA -0.185 4.180 4.340 0.042 0.000 0.200 109 Q C 2.179 177.872 176.000 -0.513 0.000 0.974 109 Q CA 1.106 56.681 55.803 -0.380 0.000 0.840 109 Q CB 0.030 28.676 28.738 -0.152 0.000 0.898 109 Q HN 0.406 nan 8.270 nan 0.000 0.430 110 E N 0.687 120.805 120.200 -0.136 0.000 2.072 110 E HA -0.133 4.242 4.350 0.042 0.000 0.191 110 E C 1.982 178.634 176.600 0.086 0.000 0.985 110 E CA 0.840 57.291 56.400 0.086 0.000 0.801 110 E CB -0.119 29.644 29.700 0.105 0.000 0.750 110 E HN 0.415 nan 8.360 nan 0.000 0.452 111 I N 0.674 121.222 120.570 -0.037 0.000 2.315 111 I HA -0.235 3.960 4.170 0.042 0.000 0.248 111 I C 2.575 178.714 176.117 0.037 0.000 1.117 111 I CA 0.850 62.164 61.300 0.024 0.000 1.404 111 I CB -0.166 37.822 38.000 -0.019 0.000 1.071 111 I HN 0.019 nan 8.210 nan 0.000 0.419 112 S N 0.050 115.691 115.700 -0.099 0.000 2.399 112 S HA -0.175 4.320 4.470 0.042 0.000 0.231 112 S C 1.727 176.378 174.600 0.085 0.000 1.022 112 S CA 1.388 59.532 58.200 -0.093 0.000 0.983 112 S CB -0.183 62.852 63.200 -0.275 0.000 0.803 112 S HN 0.429 nan 8.310 nan 0.000 0.480 113 Y N 0.654 121.080 120.300 0.209 0.000 2.466 113 Y HA 0.532 5.107 4.550 0.041 0.000 0.272 113 Y C 1.235 177.397 175.900 0.437 0.000 1.169 113 Y CA -0.680 57.611 58.100 0.319 0.000 1.285 113 Y CB -0.723 37.894 38.460 0.260 0.000 1.078 113 Y HN 0.241 nan 8.280 nan 0.000 0.523 114 A N 1.505 124.578 122.820 0.421 0.000 3.037 114 A HA 0.204 4.549 4.320 0.042 0.000 0.272 114 A C 0.252 177.925 177.584 0.148 0.000 1.723 114 A CA -0.495 51.699 52.037 0.262 0.000 1.413 114 A CB -0.887 18.289 19.000 0.293 0.000 1.112 114 A HN 0.186 nan 8.150 nan 0.000 0.606 115 K N 2.132 122.629 120.400 0.161 0.000 2.297 115 K HA 0.321 4.666 4.320 0.042 0.000 0.286 115 K C -2.746 173.976 176.600 0.203 0.000 1.053 115 K CA -1.622 54.727 56.287 0.102 0.000 0.940 115 K CB 0.711 33.139 32.500 -0.120 0.000 1.019 115 K HN 0.273 nan 8.250 nan 0.000 0.475 116 P HA -0.094 nan 4.420 nan 0.000 0.269 116 P C -0.834 176.631 177.300 0.276 0.000 1.209 116 P CA -0.153 63.079 63.100 0.221 0.000 0.776 116 P CB 0.271 32.067 31.700 0.161 0.000 0.876 117 Y N 2.557 122.913 120.300 0.093 0.000 2.597 117 Y HA 0.013 4.589 4.550 0.042 0.000 0.336 117 Y C 0.519 176.323 175.900 -0.159 0.000 1.216 117 Y CA 0.273 58.182 58.100 -0.318 0.000 1.463 117 Y CB 0.032 38.449 38.460 -0.072 0.000 1.303 117 Y HN 0.180 nan 8.280 nan 0.000 0.576 118 L N 7.339 128.086 121.223 -0.793 0.000 2.437 118 L HA 0.344 4.709 4.340 0.042 0.000 0.243 118 L C 0.645 177.345 176.870 -0.284 0.000 1.346 118 L CA 0.344 54.925 54.840 -0.431 0.000 1.233 118 L CB -1.475 40.283 42.059 -0.501 0.000 1.436 118 L HN 0.911 nan 8.230 nan 0.000 0.416 119 G N 1.189 109.951 108.800 -0.064 0.000 2.356 119 G HA2 0.220 4.205 3.960 0.042 0.000 0.300 119 G HA3 0.220 4.205 3.960 0.042 0.000 0.300 119 G C -1.802 172.978 174.900 -0.200 0.000 1.331 119 G CA -0.570 44.525 45.100 -0.008 0.000 0.905 119 G HN 0.506 nan 8.290 nan 0.000 0.587 120 N N -1.879 116.530 118.700 -0.486 0.000 3.308 120 N HA 0.466 5.231 4.740 0.042 0.000 0.276 120 N C 0.304 175.402 175.510 -0.687 0.000 1.533 120 N CA 0.095 52.473 53.050 -1.120 0.000 0.878 120 N CB 0.607 38.951 38.487 -0.238 0.000 1.566 120 N HN 0.437 nan 8.380 nan 0.000 0.546 121 D N -1.845 118.330 120.400 -0.375 0.000 2.228 121 D HA -0.159 4.506 4.640 0.042 0.000 0.203 121 D C 0.137 176.139 176.300 -0.497 0.000 0.988 121 D CA 1.615 55.476 54.000 -0.233 0.000 0.864 121 D CB -0.048 40.726 40.800 -0.043 0.000 0.928 121 D HN 0.601 nan 8.370 nan 0.000 0.469 122 H N -1.589 117.288 119.070 -0.321 0.000 2.507 122 H HA 0.292 4.863 4.556 0.025 0.000 0.294 122 H C -0.151 175.089 175.328 -0.147 0.000 1.064 122 H CA 0.261 56.170 56.048 -0.232 0.000 1.138 122 H CB 0.187 29.788 29.762 -0.268 0.000 1.515 122 H HN 0.006 nan 8.280 nan 0.000 0.547 123 T N -2.794 111.713 114.554 -0.079 0.000 2.908 123 T HA 0.431 4.806 4.350 0.042 0.000 0.290 123 T C -2.828 171.834 174.700 -0.064 0.000 1.034 123 T CA -2.757 59.307 62.100 -0.060 0.000 1.010 123 T CB 2.094 70.922 68.868 -0.065 0.000 1.068 123 T HN -0.228 nan 8.240 nan 0.000 0.481 124 P HA 0.130 nan 4.420 nan 0.000 0.261 124 P C 0.606 177.882 177.300 -0.041 0.000 1.183 124 P CA -0.163 62.910 63.100 -0.045 0.000 0.761 124 P CB 0.088 31.763 31.700 -0.042 0.000 0.785 125 I N 3.146 123.693 120.570 -0.039 0.000 2.208 125 I HA -0.250 3.945 4.170 0.042 0.000 0.245 125 I C 1.832 177.926 176.117 -0.037 0.000 1.097 125 I CA 1.753 63.037 61.300 -0.026 0.000 1.363 125 I CB -0.828 37.154 38.000 -0.029 0.000 1.051 125 I HN 0.454 nan 8.210 nan 0.000 0.413 126 D N 0.921 121.289 120.400 -0.053 0.000 2.352 126 D HA -0.095 4.570 4.640 0.042 0.000 0.232 126 D C 0.458 176.678 176.300 -0.134 0.000 1.055 126 D CA 0.211 54.165 54.000 -0.077 0.000 0.891 126 D CB -0.278 40.490 40.800 -0.053 0.000 0.897 126 D HN 0.677 nan 8.370 nan 0.000 0.529 127 E N -0.862 119.251 120.200 -0.145 0.000 2.433 127 E HA 0.404 4.779 4.350 0.042 0.000 0.273 127 E C -1.454 175.015 176.600 -0.219 0.000 0.950 127 E CA -1.037 55.244 56.400 -0.198 0.000 0.796 127 E CB 0.947 30.588 29.700 -0.099 0.000 1.330 127 E HN -0.215 nan 8.360 nan 0.000 0.455 128 F N 1.103 120.972 119.950 -0.135 0.000 2.371 128 F HA 0.327 4.878 4.527 0.039 0.000 0.363 128 F C 0.377 176.002 175.800 -0.292 0.000 1.122 128 F CA -0.771 57.066 58.000 -0.273 0.000 1.129 128 F CB 1.843 40.654 39.000 -0.315 0.000 1.173 128 F HN 0.353 nan 8.300 nan 0.000 0.489 129 S N 6.145 121.793 115.700 -0.088 0.000 2.457 129 S HA 0.281 4.776 4.470 0.042 0.000 0.216 129 S C -1.336 173.148 174.600 -0.193 0.000 1.392 129 S CA -1.378 56.741 58.200 -0.136 0.000 1.102 129 S CB 0.280 63.428 63.200 -0.086 0.000 1.114 129 S HN 0.372 nan 8.310 nan 0.000 0.484 130 P HA 0.007 nan 4.420 nan 0.000 0.222 130 P C 0.354 177.539 177.300 -0.191 0.000 1.153 130 P CA 0.546 63.447 63.100 -0.333 0.000 0.798 130 P CB 0.034 31.334 31.700 -0.666 0.000 0.796 131 V N 1.205 121.024 119.914 -0.159 0.000 2.157 131 V HA 0.203 4.348 4.120 0.042 0.000 0.241 131 V C 0.587 176.640 176.094 -0.069 0.000 1.349 131 V CA 0.666 62.916 62.300 -0.084 0.000 1.319 131 V CB -1.248 30.543 31.823 -0.053 0.000 1.421 131 V HN 0.212 nan 8.190 nan 0.000 0.501 132 T N 2.427 116.940 114.554 -0.070 0.000 3.012 132 T HA 0.275 4.650 4.350 0.042 0.000 0.330 132 T C 0.831 175.489 174.700 -0.069 0.000 1.321 132 T CA -0.614 61.451 62.100 -0.059 0.000 1.067 132 T CB 1.576 70.415 68.868 -0.050 0.000 1.235 132 T HN 0.491 nan 8.240 nan 0.000 0.479 133 R N 1.302 121.753 120.500 -0.082 0.000 2.153 133 R HA -0.165 4.200 4.340 0.042 0.000 0.252 133 R C 1.898 178.119 176.300 -0.132 0.000 1.158 133 R CA 2.953 58.973 56.100 -0.133 0.000 0.975 133 R CB -0.766 29.428 30.300 -0.176 0.000 0.871 133 R HN 0.815 nan 8.270 nan 0.000 0.450 134 T N -3.550 110.957 114.554 -0.078 0.000 3.035 134 T HA -0.053 4.322 4.350 0.042 0.000 0.268 134 T C 1.516 176.204 174.700 -0.019 0.000 1.109 134 T CA 1.343 63.418 62.100 -0.041 0.000 1.119 134 T CB 0.040 68.916 68.868 0.014 0.000 0.900 134 T HN 0.498 nan 8.240 nan 0.000 0.503 135 T N -1.750 112.783 114.554 -0.035 0.000 3.009 135 T HA 0.343 4.718 4.350 0.042 0.000 0.267 135 T C 0.609 175.287 174.700 -0.037 0.000 0.942 135 T CA 0.120 62.205 62.100 -0.024 0.000 0.883 135 T CB 0.235 69.081 68.868 -0.037 0.000 1.192 135 T HN 0.535 nan 8.240 nan 0.000 0.524 136 S N 1.069 116.735 115.700 -0.056 0.000 2.632 136 S HA 0.849 5.344 4.470 0.042 0.000 0.289 136 S C -0.680 173.873 174.600 -0.078 0.000 1.115 136 S CA -0.445 57.721 58.200 -0.057 0.000 0.889 136 S CB 2.053 65.225 63.200 -0.047 0.000 1.116 136 S HN 0.924 nan 8.310 nan 0.000 0.486 137 V N -0.452 119.407 119.914 -0.092 0.000 2.769 137 V HA 0.675 4.820 4.120 0.042 0.000 0.312 137 V C -0.998 175.046 176.094 -0.083 0.000 1.061 137 V CA -1.115 61.121 62.300 -0.107 0.000 0.931 137 V CB 1.624 33.357 31.823 -0.150 0.000 1.010 137 V HN 0.873 nan 8.190 nan 0.000 0.433 138 N N 3.528 122.193 118.700 -0.059 0.000 2.444 138 N HA 0.635 5.400 4.740 0.042 0.000 0.271 138 N C -0.352 175.225 175.510 0.110 0.000 1.069 138 N CA -0.148 52.910 53.050 0.013 0.000 0.965 138 N CB 1.644 40.130 38.487 -0.002 0.000 1.092 138 N HN 0.980 nan 8.380 nan 0.000 0.476 139 I N -2.256 118.395 120.570 0.134 0.000 3.067 139 I HA 0.631 4.826 4.170 0.042 0.000 0.312 139 I C -0.427 175.743 176.117 0.089 0.000 1.073 139 I CA -0.967 60.417 61.300 0.141 0.000 1.016 139 I CB 2.426 40.396 38.000 -0.050 0.000 1.227 139 I HN 0.101 nan 8.210 nan 0.000 0.456 140 K N 3.153 123.528 120.400 -0.042 0.000 2.443 140 K HA 0.564 4.909 4.320 0.042 0.000 0.252 140 K C -1.208 175.362 176.600 -0.051 0.000 0.933 140 K CA -0.688 55.480 56.287 -0.199 0.000 0.792 140 K CB 2.142 34.271 32.500 -0.618 0.000 1.185 140 K HN 0.713 nan 8.250 nan 0.000 0.425 141 L N 1.488 122.678 121.223 -0.055 0.000 2.470 141 L HA 0.085 4.450 4.340 0.042 0.000 0.243 141 L C 1.806 178.682 176.870 0.010 0.000 1.227 141 L CA 0.090 54.913 54.840 -0.029 0.000 0.824 141 L CB 0.788 42.826 42.059 -0.035 0.000 1.175 141 L HN 0.849 nan 8.230 nan 0.000 0.503 142 S N -2.228 113.468 115.700 -0.006 0.000 2.481 142 S HA -0.104 4.391 4.470 0.042 0.000 0.231 142 S C 1.170 175.775 174.600 0.009 0.000 0.996 142 S CA 0.807 59.017 58.200 0.017 0.000 0.942 142 S CB -0.606 62.583 63.200 -0.019 0.000 0.768 142 S HN 0.835 nan 8.310 nan 0.000 0.520 143 T N -1.221 113.325 114.554 -0.013 0.000 3.223 143 T HA 0.373 4.748 4.350 0.042 0.000 0.259 143 T C 0.179 174.854 174.700 -0.042 0.000 1.015 143 T CA -0.157 61.929 62.100 -0.024 0.000 0.908 143 T CB -0.981 67.874 68.868 -0.023 0.000 1.054 143 T HN 0.438 nan 8.240 nan 0.000 0.567 144 N N -0.723 117.942 118.700 -0.057 0.000 2.863 144 N HA -0.150 4.615 4.740 0.042 0.000 0.245 144 N C -0.385 175.062 175.510 -0.104 0.000 1.001 144 N CA 0.803 53.790 53.050 -0.104 0.000 0.901 144 N CB -2.027 36.400 38.487 -0.100 0.000 1.124 144 N HN 0.476 nan 8.380 nan 0.000 0.582 145 V N 1.804 121.675 119.914 -0.072 0.000 2.470 145 V HA 0.102 4.247 4.120 0.042 0.000 0.276 145 V C 0.803 176.856 176.094 -0.069 0.000 1.040 145 V CA -0.064 62.201 62.300 -0.058 0.000 1.008 145 V CB 0.728 32.528 31.823 -0.038 0.000 0.990 145 V HN 0.185 nan 8.190 nan 0.000 0.477 146 E N 4.556 124.720 120.200 -0.061 0.000 2.179 146 E HA 0.754 5.129 4.350 0.042 0.000 0.275 146 E C -0.421 176.180 176.600 0.001 0.000 0.945 146 E CA -0.622 55.754 56.400 -0.041 0.000 0.792 146 E CB 2.037 31.719 29.700 -0.029 0.000 1.125 146 E HN 0.641 nan 8.360 nan 0.000 0.397 147 S N 2.043 117.752 115.700 0.014 0.000 2.843 147 S HA 0.651 5.146 4.470 0.042 0.000 0.301 147 S C -0.758 173.855 174.600 0.021 0.000 1.206 147 S CA -0.980 57.230 58.200 0.017 0.000 0.875 147 S CB 1.415 64.618 63.200 0.004 0.000 1.248 147 S HN 0.430 nan 8.310 nan 0.000 0.555 148 S N 0.605 116.315 115.700 0.016 0.000 2.542 148 S HA 0.828 5.323 4.470 0.042 0.000 0.293 148 S C -0.638 173.966 174.600 0.006 0.000 1.089 148 S CA -0.859 57.343 58.200 0.004 0.000 0.961 148 S CB 1.288 64.493 63.200 0.009 0.000 1.062 148 S HN 0.903 nan 8.310 nan 0.000 0.483 149 M N 0.881 120.462 119.600 -0.032 0.000 2.593 149 M HA 0.731 5.236 4.480 0.042 0.000 0.290 149 M C -1.969 174.319 176.300 -0.020 0.000 1.244 149 M CA -1.030 54.258 55.300 -0.020 0.000 0.857 149 M CB 0.774 33.319 32.600 -0.092 0.000 1.738 149 M HN 0.283 nan 8.290 nan 0.000 0.461 150 L N 2.737 123.985 121.223 0.042 0.000 2.399 150 L HA 0.855 5.220 4.340 0.042 0.000 0.265 150 L C -0.552 176.348 176.870 0.049 0.000 1.089 150 L CA -0.271 54.596 54.840 0.044 0.000 0.802 150 L CB 1.582 43.699 42.059 0.097 0.000 1.180 150 L HN 0.880 nan 8.230 nan 0.000 0.454 151 L N -1.064 120.196 121.223 0.062 0.000 2.838 151 L HA 0.667 5.032 4.340 0.042 0.000 0.266 151 L C -0.258 176.688 176.870 0.127 0.000 1.040 151 L CA -0.456 54.465 54.840 0.135 0.000 0.906 151 L CB 1.227 43.366 42.059 0.134 0.000 1.501 151 L HN 0.257 nan 8.230 nan 0.000 0.407 152 N N -0.079 118.719 118.700 0.163 0.000 2.571 152 N HA 0.384 5.149 4.740 0.042 0.000 0.195 152 N C -0.496 175.098 175.510 0.140 0.000 1.040 152 N CA 0.723 53.856 53.050 0.140 0.000 0.890 152 N CB 0.329 38.901 38.487 0.140 0.000 1.233 152 N HN 0.618 nan 8.380 nan 0.000 0.435 153 L N 1.045 122.368 121.223 0.166 0.000 2.385 153 L HA 0.567 4.932 4.340 0.042 0.000 0.273 153 L C -1.699 175.290 176.870 0.198 0.000 0.990 153 L CA -0.889 54.050 54.840 0.164 0.000 0.821 153 L CB 1.743 43.896 42.059 0.156 0.000 1.279 153 L HN -0.059 nan 8.230 nan 0.000 0.412 154 L N 6.140 127.470 121.223 0.178 0.000 2.325 154 L HA 0.691 5.056 4.340 0.042 0.000 0.281 154 L C -1.251 175.741 176.870 0.204 0.000 1.004 154 L CA -0.329 54.628 54.840 0.196 0.000 0.823 154 L CB 1.828 43.974 42.059 0.145 0.000 1.236 154 L HN 0.397 nan 8.230 nan 0.000 0.415 155 V N 6.525 126.578 119.914 0.233 0.000 2.394 155 V HA 0.500 4.645 4.120 0.042 0.000 0.282 155 V C 0.154 176.423 176.094 0.292 0.000 1.031 155 V CA -0.453 62.008 62.300 0.269 0.000 0.881 155 V CB 1.352 33.346 31.823 0.285 0.000 0.982 155 V HN 0.663 nan 8.190 nan 0.000 0.451 156 L N 3.108 124.511 121.223 0.299 0.000 2.323 156 L HA 0.751 5.116 4.340 0.042 0.000 0.265 156 L C 0.936 177.980 176.870 0.289 0.000 1.012 156 L CA -0.615 54.379 54.840 0.256 0.000 0.820 156 L CB 2.023 44.182 42.059 0.167 0.000 1.334 156 L HN 0.748 nan 8.230 nan 0.000 0.427 157 G N 0.250 109.126 108.800 0.128 0.000 2.653 157 G HA2 0.453 4.438 3.960 0.042 0.000 0.265 157 G HA3 0.453 4.438 3.960 0.042 0.000 0.265 157 G C -0.045 174.859 174.900 0.007 0.000 1.237 157 G CA -0.114 44.897 45.100 -0.148 0.000 0.946 157 G HN 0.792 nan 8.290 nan 0.000 0.522 158 A N -0.821 122.013 122.820 0.024 0.000 2.561 158 A HA 0.504 4.849 4.320 0.042 0.000 0.234 158 A C 1.170 178.861 177.584 0.178 0.000 1.055 158 A CA 0.701 52.817 52.037 0.132 0.000 0.756 158 A CB -0.271 18.849 19.000 0.201 0.000 0.986 158 A HN 1.332 nan 8.150 nan 0.000 0.505 159 G N 1.001 109.881 108.800 0.135 0.000 2.509 159 G HA2 0.470 4.455 3.960 0.042 0.000 0.269 159 G HA3 0.470 4.455 3.960 0.042 0.000 0.269 159 G C -1.047 173.843 174.900 -0.017 0.000 1.416 159 G CA -0.156 45.021 45.100 0.128 0.000 1.052 159 G HN 0.492 nan 8.290 nan 0.000 0.542 160 P HA -0.126 nan 4.420 nan 0.000 0.216 160 P C 0.347 177.249 177.300 -0.663 0.000 1.157 160 P CA 1.289 63.958 63.100 -0.719 0.000 0.880 160 P CB 0.032 31.307 31.700 -0.709 0.000 0.791 161 D N -0.455 119.540 120.400 -0.674 0.000 2.441 161 D HA 0.112 4.777 4.640 0.042 0.000 0.221 161 D C 1.365 177.408 176.300 -0.429 0.000 1.156 161 D CA -0.349 53.144 54.000 -0.845 0.000 0.896 161 D CB -0.436 40.020 40.800 -0.575 0.000 1.028 161 D HN -0.010 nan 8.370 nan 0.000 0.509 162 I N 2.770 123.084 120.570 -0.426 0.000 2.502 162 I HA -0.272 3.923 4.170 0.042 0.000 0.258 162 I C 1.463 177.592 176.117 0.021 0.000 1.172 162 I CA 0.540 61.743 61.300 -0.163 0.000 1.430 162 I CB -0.256 37.653 38.000 -0.153 0.000 1.086 162 I HN 0.375 nan 8.210 nan 0.000 0.440 163 F N 1.137 120.920 119.950 -0.278 0.000 2.293 163 F HA -0.012 4.540 4.527 0.040 0.000 0.300 163 F C 1.571 177.327 175.800 -0.074 0.000 1.086 163 F CA 0.330 58.143 58.000 -0.311 0.000 1.375 163 F CB -0.807 37.735 39.000 -0.763 0.000 1.045 163 F HN 0.138 nan 8.300 nan 0.000 0.516 164 E N 0.461 120.738 120.200 0.128 0.000 2.313 164 E HA 0.284 4.659 4.350 0.042 0.000 0.276 164 E C -0.645 176.048 176.600 0.154 0.000 1.031 164 E CA -0.019 56.471 56.400 0.149 0.000 0.857 164 E CB 0.795 30.553 29.700 0.097 0.000 1.040 164 E HN -0.042 nan 8.360 nan 0.000 0.408 165 S N 2.172 117.982 115.700 0.184 0.000 2.566 165 S HA 0.677 5.172 4.470 0.042 0.000 0.298 165 S C -1.005 173.668 174.600 0.122 0.000 1.083 165 S CA -0.705 57.611 58.200 0.193 0.000 0.978 165 S CB 1.270 64.628 63.200 0.264 0.000 1.073 165 S HN 0.794 nan 8.310 nan 0.000 0.491 166 C N -0.321 119.026 119.300 0.078 0.000 3.259 166 C HA 0.840 5.325 4.460 0.042 0.000 0.344 166 C C -1.350 173.544 174.990 -0.160 0.000 1.401 166 C CA -1.054 57.899 59.018 -0.108 0.000 1.219 166 C CB 0.447 28.085 27.740 -0.170 0.000 1.521 166 C HN 1.018 nan 8.230 nan 0.000 0.455 167 C N 2.194 121.243 119.300 -0.418 0.000 2.432 167 C HA 0.851 5.336 4.460 0.042 0.000 0.334 167 C C -1.923 172.789 174.990 -0.462 0.000 1.155 167 C CA -0.078 58.774 59.018 -0.276 0.000 1.335 167 C CB -0.411 27.250 27.740 -0.130 0.000 1.964 167 C HN 0.856 nan 8.230 nan 0.000 0.444 168 Y N 6.263 126.573 120.300 0.017 0.000 2.373 168 Y HA 0.557 5.130 4.550 0.039 0.000 0.336 168 Y C -2.108 173.802 175.900 0.018 0.000 0.979 168 Y CA -2.230 55.862 58.100 -0.012 0.000 1.080 168 Y CB 1.846 40.318 38.460 0.020 0.000 1.190 168 Y HN 0.545 nan 8.280 nan 0.000 0.446 169 P HA 0.152 nan 4.420 nan 0.000 0.274 169 P C -0.473 176.904 177.300 0.129 0.000 1.231 169 P CA -0.197 62.968 63.100 0.109 0.000 0.790 169 P CB 1.650 33.385 31.700 0.058 0.000 0.951 170 V N 3.690 123.660 119.914 0.092 0.000 2.614 170 V HA 0.162 4.307 4.120 0.042 0.000 0.291 170 V C 1.191 177.331 176.094 0.076 0.000 1.049 170 V CA 0.164 62.505 62.300 0.068 0.000 1.038 170 V CB -0.125 31.640 31.823 -0.096 0.000 0.980 170 V HN 0.536 nan 8.190 nan 0.000 0.481 171 R N 2.828 123.436 120.500 0.180 0.000 2.902 171 R HA 0.558 4.923 4.340 0.042 0.000 0.258 171 R C -0.599 175.786 176.300 0.142 0.000 1.071 171 R CA -1.063 55.103 56.100 0.109 0.000 1.024 171 R CB 1.804 32.151 30.300 0.078 0.000 1.184 171 R HN 0.583 nan 8.270 nan 0.000 0.492 172 K N 2.099 122.564 120.400 0.108 0.000 2.234 172 K HA 0.265 4.610 4.320 0.042 0.000 0.277 172 K C -0.875 175.772 176.600 0.077 0.000 1.038 172 K CA -0.335 56.019 56.287 0.111 0.000 0.888 172 K CB 0.589 33.183 32.500 0.157 0.000 1.091 172 K HN 0.432 nan 8.250 nan 0.000 0.467 173 L N 6.762 128.030 121.223 0.074 0.000 2.278 173 L HA 0.343 4.708 4.340 0.042 0.000 0.287 173 L C 0.005 176.870 176.870 -0.008 0.000 1.072 173 L CA -0.468 54.394 54.840 0.037 0.000 0.819 173 L CB 0.541 42.633 42.059 0.054 0.000 1.176 173 L HN 0.536 nan 8.230 nan 0.000 0.435 174 I N 1.747 122.300 120.570 -0.029 0.000 2.577 174 I HA 0.179 4.374 4.170 0.042 0.000 0.305 174 I C 0.742 176.842 176.117 -0.029 0.000 0.986 174 I CA -0.673 60.594 61.300 -0.054 0.000 1.189 174 I CB 1.710 39.655 38.000 -0.092 0.000 1.355 174 I HN 0.544 nan 8.210 nan 0.000 0.476 175 D N 3.825 124.210 120.400 -0.026 0.000 2.157 175 D HA -0.169 4.496 4.640 0.042 0.000 0.191 175 D C -0.904 175.390 176.300 -0.010 0.000 1.004 175 D CA 1.827 55.818 54.000 -0.015 0.000 0.854 175 D CB -1.032 39.761 40.800 -0.012 0.000 0.936 175 D HN 0.511 nan 8.370 nan 0.000 0.446 176 P HA 0.048 nan 4.420 nan 0.000 0.263 176 P C -0.790 176.507 177.300 -0.004 0.000 1.386 176 P CA 0.571 63.669 63.100 -0.003 0.000 0.797 176 P CB 0.205 31.907 31.700 0.002 0.000 1.381 177 D N -2.866 117.529 120.400 -0.009 0.000 2.978 177 D HA -0.162 4.503 4.640 0.042 0.000 0.205 177 D C 0.458 176.752 176.300 -0.009 0.000 1.093 177 D CA 0.915 54.909 54.000 -0.011 0.000 1.006 177 D CB -1.674 39.119 40.800 -0.011 0.000 1.116 177 D HN 0.193 nan 8.370 nan 0.000 0.419 178 V N -0.189 119.723 119.914 -0.003 0.000 3.336 178 V HA 0.545 4.690 4.120 0.042 0.000 0.304 178 V C 0.181 176.280 176.094 0.008 0.000 1.073 178 V CA -0.331 61.973 62.300 0.006 0.000 1.074 178 V CB 1.712 33.547 31.823 0.019 0.000 1.161 178 V HN -0.039 nan 8.190 nan 0.000 0.460 179 V N 3.371 123.298 119.914 0.022 0.000 2.656 179 V HA 0.388 4.533 4.120 0.042 0.000 0.307 179 V C -1.245 174.894 176.094 0.075 0.000 1.051 179 V CA -0.677 61.642 62.300 0.030 0.000 0.893 179 V CB 1.497 33.322 31.823 0.004 0.000 0.999 179 V HN 0.792 nan 8.190 nan 0.000 0.426 180 Y N 3.093 123.360 120.300 -0.054 0.000 2.328 180 Y HA 0.639 5.194 4.550 0.007 0.000 0.336 180 Y C -0.614 175.284 175.900 -0.003 0.000 0.960 180 Y CA -0.893 57.181 58.100 -0.043 0.000 1.134 180 Y CB 1.592 39.995 38.460 -0.095 0.000 1.166 180 Y HN 0.692 nan 8.280 nan 0.000 0.464 181 D N 8.475 128.483 120.400 -0.653 0.000 2.427 181 D HA 0.334 4.999 4.640 0.042 0.000 0.226 181 D C -2.209 173.694 176.300 -0.662 0.000 1.076 181 D CA -2.505 51.195 54.000 -0.499 0.000 0.849 181 D CB 2.185 42.855 40.800 -0.217 0.000 1.052 181 D HN 0.370 nan 8.370 nan 0.000 0.515 182 P HA -0.019 nan 4.420 nan 0.000 0.225 182 P C 0.894 178.292 177.300 0.163 0.000 1.148 182 P CA 0.557 63.626 63.100 -0.052 0.000 0.779 182 P CB 0.418 32.197 31.700 0.131 0.000 0.780 183 S N -1.277 114.462 115.700 0.066 0.000 2.603 183 S HA 0.059 4.554 4.470 0.042 0.000 0.220 183 S C 1.235 175.923 174.600 0.146 0.000 0.967 183 S CA 0.455 58.737 58.200 0.137 0.000 0.920 183 S CB -0.917 62.340 63.200 0.095 0.000 0.773 183 S HN 0.350 nan 8.310 nan 0.000 0.529 184 N N -0.669 118.093 118.700 0.104 0.000 2.220 184 N HA 0.186 4.951 4.740 0.042 0.000 0.195 184 N C 0.404 176.080 175.510 0.276 0.000 1.123 184 N CA 0.143 53.273 53.050 0.133 0.000 0.874 184 N CB 0.329 38.832 38.487 0.025 0.000 0.995 184 N HN 0.386 nan 8.380 nan 0.000 0.498 185 Y N -0.247 120.129 120.300 0.127 0.000 2.584 185 Y HA 0.192 4.808 4.550 0.110 0.000 0.254 185 Y C 1.424 177.285 175.900 -0.065 0.000 1.177 185 Y CA -0.492 57.675 58.100 0.111 0.000 1.216 185 Y CB 0.950 39.611 38.460 0.334 0.000 1.172 185 Y HN 0.125 nan 8.280 nan 0.000 0.529 186 G N 0.362 109.288 108.800 0.209 0.000 2.304 186 G HA2 -0.385 3.600 3.960 0.042 0.000 0.252 186 G HA3 -0.385 3.600 3.960 0.042 0.000 0.252 186 G C 0.638 175.594 174.900 0.093 0.000 1.014 186 G CA 0.724 45.945 45.100 0.201 0.000 0.619 186 G HN 0.388 nan 8.290 nan 0.000 0.525 187 F N 1.473 121.529 119.950 0.178 0.000 2.128 187 F HA 0.374 4.918 4.527 0.028 0.000 0.295 187 F C 2.195 178.135 175.800 0.234 0.000 1.100 187 F CA 2.278 60.371 58.000 0.155 0.000 1.260 187 F CB -0.632 38.468 39.000 0.167 0.000 1.009 187 F HN 1.189 nan 8.300 nan 0.000 0.476 188 G N -0.233 108.810 108.800 0.404 0.000 2.795 188 G HA2 0.174 4.159 3.960 0.042 0.000 0.664 188 G HA3 0.174 4.159 3.960 0.042 0.000 0.664 188 G C -0.545 174.492 174.900 0.228 0.000 1.381 188 G CA -0.568 44.699 45.100 0.278 0.000 0.853 188 G HN 0.924 nan 8.290 nan 0.000 0.545 189 S N -1.399 114.398 115.700 0.161 0.000 2.611 189 S HA 0.674 5.169 4.470 0.042 0.000 0.268 189 S C -0.162 174.494 174.600 0.094 0.000 1.156 189 S CA -0.473 57.795 58.200 0.113 0.000 0.817 189 S CB 1.040 64.289 63.200 0.082 0.000 1.122 189 S HN 1.454 nan 8.310 nan 0.000 0.466 190 I N 2.422 123.031 120.570 0.064 0.000 2.826 190 I HA -0.010 4.185 4.170 0.042 0.000 0.295 190 I C 0.663 176.827 176.117 0.078 0.000 1.213 190 I CA 0.492 61.830 61.300 0.063 0.000 1.436 190 I CB 0.095 38.108 38.000 0.022 0.000 1.348 190 I HN 0.585 nan 8.210 nan 0.000 0.570 191 N N 7.637 126.397 118.700 0.099 0.000 2.400 191 N HA 0.430 5.195 4.740 0.042 0.000 0.288 191 N C -0.971 174.612 175.510 0.122 0.000 1.024 191 N CA -0.549 52.566 53.050 0.109 0.000 0.894 191 N CB 1.287 39.837 38.487 0.106 0.000 1.173 191 N HN 0.405 nan 8.380 nan 0.000 0.487 192 I N 3.091 123.746 120.570 0.141 0.000 2.321 192 I HA 0.230 4.425 4.170 0.042 0.000 0.291 192 I C -0.203 176.010 176.117 0.161 0.000 0.998 192 I CA -0.826 60.572 61.300 0.163 0.000 1.227 192 I CB 1.715 39.831 38.000 0.193 0.000 1.368 192 I HN 0.070 nan 8.210 nan 0.000 0.466 193 V N 5.491 125.505 119.914 0.166 0.000 2.347 193 V HA 0.236 4.381 4.120 0.042 0.000 0.280 193 V C 0.255 176.490 176.094 0.235 0.000 1.021 193 V CA -0.365 62.033 62.300 0.163 0.000 0.847 193 V CB 1.702 33.610 31.823 0.142 0.000 0.990 193 V HN 0.692 nan 8.190 nan 0.000 0.444 194 T N 6.766 121.457 114.554 0.229 0.000 2.747 194 T HA 0.375 4.750 4.350 0.042 0.000 0.301 194 T C -0.627 174.280 174.700 0.344 0.000 0.952 194 T CA 0.095 62.352 62.100 0.261 0.000 0.983 194 T CB -0.175 68.819 68.868 0.211 0.000 0.930 194 T HN 0.394 nan 8.240 nan 0.000 0.494 195 F N 3.344 123.439 119.950 0.242 0.000 2.402 195 F HA 0.564 5.116 4.527 0.040 0.000 0.355 195 F C 0.068 176.077 175.800 0.348 0.000 1.123 195 F CA -1.200 56.965 58.000 0.276 0.000 1.021 195 F CB 1.438 40.611 39.000 0.288 0.000 1.160 195 F HN 0.369 nan 8.300 nan 0.000 0.451 196 S N 8.157 123.685 115.700 -0.287 0.000 2.542 196 S HA 0.402 4.897 4.470 0.042 0.000 0.245 196 S C -1.911 172.471 174.600 -0.363 0.000 1.325 196 S CA -1.192 56.883 58.200 -0.207 0.000 1.176 196 S CB 0.737 63.941 63.200 0.006 0.000 1.045 196 S HN 0.573 nan 8.310 nan 0.000 0.481 197 P HA 0.132 nan 4.420 nan 0.000 0.255 197 P C 0.863 178.092 177.300 -0.119 0.000 1.248 197 P CA 0.062 62.974 63.100 -0.313 0.000 0.807 197 P CB 0.399 31.921 31.700 -0.296 0.000 1.150 198 E N -0.146 119.993 120.200 -0.102 0.000 2.118 198 E HA -0.118 4.257 4.350 0.042 0.000 0.195 198 E C 0.110 176.473 176.600 -0.394 0.000 0.992 198 E CA 1.219 57.486 56.400 -0.222 0.000 0.804 198 E CB -0.237 29.303 29.700 -0.267 0.000 0.741 198 E HN 0.468 nan 8.360 nan 0.000 0.458 199 Y N -1.174 119.122 120.300 -0.007 0.000 2.570 199 Y HA 0.439 5.014 4.550 0.042 0.000 0.345 199 Y C 0.172 176.105 175.900 0.055 0.000 1.014 199 Y CA -1.054 57.061 58.100 0.025 0.000 1.063 199 Y CB 1.927 40.414 38.460 0.046 0.000 1.272 199 Y HN -0.264 nan 8.280 nan 0.000 0.477 200 E N 0.394 120.722 120.200 0.214 0.000 2.416 200 E HA 0.376 4.751 4.350 0.042 0.000 0.273 200 E C -1.706 174.987 176.600 0.154 0.000 0.935 200 E CA -0.917 55.571 56.400 0.148 0.000 0.784 200 E CB 1.143 30.855 29.700 0.021 0.000 1.301 200 E HN 0.397 nan 8.360 nan 0.000 0.454 201 Y N -0.498 119.843 120.300 0.068 0.000 2.316 201 Y HA 0.715 5.291 4.550 0.043 0.000 0.324 201 Y C 0.173 176.088 175.900 0.024 0.000 1.267 201 Y CA -0.593 57.426 58.100 -0.135 0.000 1.311 201 Y CB 0.755 39.055 38.460 -0.267 0.000 1.267 201 Y HN 0.379 nan 8.280 nan 0.000 0.516 202 T N 0.749 115.423 114.554 0.200 0.000 2.908 202 T HA 0.794 5.169 4.350 0.042 0.000 0.290 202 T C -1.052 173.865 174.700 0.361 0.000 1.034 202 T CA -0.749 61.448 62.100 0.163 0.000 1.010 202 T CB 1.600 70.462 68.868 -0.010 0.000 1.068 202 T HN 0.965 nan 8.240 nan 0.000 0.481 203 F N -0.975 119.067 119.950 0.153 0.000 2.686 203 F HA 0.715 5.268 4.527 0.043 0.000 0.311 203 F C -1.254 174.650 175.800 0.174 0.000 1.128 203 F CA -1.319 56.776 58.000 0.158 0.000 0.946 203 F CB 1.117 40.232 39.000 0.192 0.000 1.336 203 F HN 0.466 nan 8.300 nan 0.000 0.457 204 N N 1.285 120.132 118.700 0.245 0.000 2.466 204 N HA 0.199 4.964 4.740 0.042 0.000 0.294 204 N C -1.079 174.628 175.510 0.328 0.000 1.129 204 N CA -0.369 52.786 53.050 0.174 0.000 0.931 204 N CB 1.545 40.096 38.487 0.107 0.000 1.193 204 N HN 0.820 nan 8.380 nan 0.000 0.500 216 S N 0.128 115.568 115.700 -0.433 0.000 2.462 216 S HA 0.691 5.186 4.470 0.042 0.000 0.294 216 S C -1.205 172.958 174.600 -0.729 0.000 1.144 216 S CA -0.610 57.346 58.200 -0.407 0.000 1.088 216 S CB 0.306 63.345 63.200 -0.269 0.000 1.009 216 S HN 0.201 nan 8.310 nan 0.000 0.484 217 F N 3.196 122.806 119.950 -0.566 0.000 2.561 217 F HA 0.583 5.135 4.527 0.042 0.000 0.321 217 F C 0.166 175.618 175.800 -0.580 0.000 1.065 217 F CA -0.908 56.707 58.000 -0.640 0.000 0.934 217 F CB 1.494 39.950 39.000 -0.906 0.000 1.215 217 F HN 0.437 nan 8.300 nan 0.000 0.471 218 I N 2.015 122.491 120.570 -0.157 0.000 2.392 218 I HA 0.691 4.886 4.170 0.042 0.000 0.295 218 I C -0.246 175.895 176.117 0.040 0.000 0.985 218 I CA -0.564 60.668 61.300 -0.113 0.000 1.221 218 I CB 1.144 39.014 38.000 -0.216 0.000 1.366 218 I HN 0.739 nan 8.210 nan 0.000 0.467 219 A N 5.489 128.301 122.820 -0.014 0.000 2.366 219 A HA 0.131 4.476 4.320 0.042 0.000 0.249 219 A C -0.349 177.304 177.584 0.114 0.000 1.084 219 A CA -0.338 51.691 52.037 -0.013 0.000 0.794 219 A CB 0.250 18.862 19.000 -0.647 0.000 1.034 219 A HN 0.761 nan 8.150 nan 0.000 0.491 220 D N 1.154 121.657 120.400 0.171 0.000 2.316 220 D HA 0.292 4.957 4.640 0.042 0.000 0.245 220 D C -1.797 174.572 176.300 0.115 0.000 1.171 220 D CA -1.753 52.393 54.000 0.243 0.000 0.856 220 D CB 1.236 42.155 40.800 0.198 0.000 1.090 220 D HN 0.070 nan 8.370 nan 0.000 0.476 221 P HA -0.140 nan 4.420 nan 0.000 0.218 221 P C 0.886 178.249 177.300 0.106 0.000 1.146 221 P CA 1.200 64.369 63.100 0.115 0.000 0.813 221 P CB 0.293 32.025 31.700 0.053 0.000 0.778 222 A N -1.070 121.767 122.820 0.028 0.000 1.930 222 A HA -0.156 4.189 4.320 0.042 0.000 0.217 222 A C 1.938 179.401 177.584 -0.202 0.000 1.175 222 A CA 1.439 53.411 52.037 -0.108 0.000 0.627 222 A CB -1.394 17.521 19.000 -0.142 0.000 0.815 222 A HN 0.100 nan 8.150 nan 0.000 0.443 223 I N -0.072 120.409 120.570 -0.148 0.000 2.439 223 I HA -0.115 4.080 4.170 0.042 0.000 0.251 223 I C 2.508 178.625 176.117 -0.001 0.000 1.139 223 I CA 1.329 62.551 61.300 -0.131 0.000 1.438 223 I CB -0.285 37.666 38.000 -0.082 0.000 1.085 223 I HN 0.144 nan 8.210 nan 0.000 0.427 224 S N 0.462 116.214 115.700 0.087 0.000 2.383 224 S HA -0.131 4.364 4.470 0.042 0.000 0.227 224 S C 1.942 176.645 174.600 0.172 0.000 1.026 224 S CA 1.112 59.451 58.200 0.231 0.000 0.981 224 S CB -0.465 62.919 63.200 0.307 0.000 0.818 224 S HN 0.383 nan 8.310 nan 0.000 0.472 225 L N 2.126 123.347 121.223 -0.002 0.000 2.046 225 L HA 0.035 4.400 4.340 0.042 0.000 0.208 225 L C 2.335 179.040 176.870 -0.275 0.000 1.077 225 L CA 1.895 56.542 54.840 -0.322 0.000 0.747 225 L CB -1.065 40.546 42.059 -0.747 0.000 0.896 225 L HN 0.230 nan 8.230 nan 0.000 0.432 226 A N -1.344 121.333 122.820 -0.239 0.000 1.940 226 A HA -0.318 4.027 4.320 0.042 0.000 0.219 226 A C 2.345 179.873 177.584 -0.093 0.000 1.176 226 A CA 1.857 53.765 52.037 -0.215 0.000 0.631 226 A CB -1.235 17.645 19.000 -0.199 0.000 0.814 226 A HN 0.794 nan 8.150 nan 0.000 0.446 227 H N -0.721 118.277 119.070 -0.120 0.000 2.289 227 H HA -0.175 4.406 4.556 0.042 0.000 0.296 227 H C 1.920 177.162 175.328 -0.144 0.000 1.091 227 H CA 1.528 57.520 56.048 -0.094 0.000 1.274 227 H CB 0.092 29.873 29.762 0.032 0.000 1.364 227 H HN 0.388 nan 8.280 nan 0.000 0.490 228 E N 0.816 120.953 120.200 -0.105 0.000 2.110 228 E HA -0.130 4.245 4.350 0.042 0.000 0.193 228 E C 2.646 179.183 176.600 -0.106 0.000 0.988 228 E CA 0.590 56.912 56.400 -0.131 0.000 0.804 228 E CB -0.241 29.428 29.700 -0.052 0.000 0.745 228 E HN 0.585 nan 8.360 nan 0.000 0.458 229 L N 0.254 121.384 121.223 -0.155 0.000 2.083 229 L HA -0.133 4.232 4.340 0.042 0.000 0.209 229 L C 2.465 179.213 176.870 -0.203 0.000 1.083 229 L CA 0.820 55.558 54.840 -0.169 0.000 0.752 229 L CB -0.427 41.485 42.059 -0.246 0.000 0.899 229 L HN 0.107 nan 8.230 nan 0.000 0.433 230 I N -1.087 119.328 120.570 -0.259 0.000 2.226 230 I HA -0.292 3.903 4.170 0.042 0.000 0.245 230 I C 2.664 178.477 176.117 -0.506 0.000 1.100 230 I CA 0.980 62.049 61.300 -0.386 0.000 1.374 230 I CB -0.507 37.309 38.000 -0.306 0.000 1.057 230 I HN 0.306 nan 8.210 nan 0.000 0.413 231 H N 0.791 119.712 119.070 -0.248 0.000 2.353 231 H HA -0.094 4.489 4.556 0.045 0.000 0.300 231 H C 2.359 177.635 175.328 -0.087 0.000 1.090 231 H CA 1.595 57.554 56.048 -0.149 0.000 1.327 231 H CB -0.374 29.324 29.762 -0.106 0.000 1.383 231 H HN 0.351 nan 8.280 nan 0.000 0.508 232 A N 1.058 123.904 122.820 0.043 0.000 1.877 232 A HA -0.144 4.201 4.320 0.042 0.000 0.216 232 A C 2.556 180.189 177.584 0.082 0.000 1.186 232 A CA 1.483 53.555 52.037 0.059 0.000 0.620 232 A CB -0.875 18.149 19.000 0.040 0.000 0.822 232 A HN 0.311 nan 8.150 nan 0.000 0.443 233 L N -0.190 121.034 121.223 0.003 0.000 2.012 233 L HA -0.231 4.134 4.340 0.042 0.000 0.210 233 L C 2.281 179.300 176.870 0.248 0.000 1.073 233 L CA 2.601 57.490 54.840 0.083 0.000 0.748 233 L CB -1.007 41.004 42.059 -0.081 0.000 0.891 233 L HN 0.610 nan 8.230 nan 0.000 0.431 234 H N -1.530 117.614 119.070 0.123 0.000 2.353 234 H HA -0.097 4.484 4.556 0.041 0.000 0.300 234 H C 2.059 177.512 175.328 0.209 0.000 1.090 234 H CA 0.657 56.785 56.048 0.133 0.000 1.327 234 H CB -0.313 29.533 29.762 0.141 0.000 1.383 234 H HN 0.540 nan 8.280 nan 0.000 0.508 235 G N 0.702 109.683 108.800 0.302 0.000 2.408 235 G HA2 -0.190 3.795 3.960 0.042 0.000 0.217 235 G HA3 -0.190 3.795 3.960 0.042 0.000 0.217 235 G C 1.624 176.665 174.900 0.236 0.000 1.150 235 G CA 0.442 45.677 45.100 0.224 0.000 0.776 235 G HN 0.226 nan 8.290 nan 0.000 0.542 236 L N -1.108 120.258 121.223 0.239 0.000 2.191 236 L HA -0.024 4.341 4.340 0.042 0.000 0.212 236 L C 2.049 179.006 176.870 0.145 0.000 1.103 236 L CA 0.670 55.624 54.840 0.192 0.000 0.769 236 L CB -0.186 41.981 42.059 0.180 0.000 0.908 236 L HN 0.205 nan 8.230 nan 0.000 0.438 237 Y N -0.151 120.283 120.300 0.224 0.000 2.461 237 Y HA 0.212 4.785 4.550 0.039 0.000 0.277 237 Y C 1.658 177.786 175.900 0.381 0.000 1.182 237 Y CA 0.180 58.441 58.100 0.269 0.000 1.276 237 Y CB 0.059 38.665 38.460 0.245 0.000 1.087 237 Y HN 0.201 nan 8.280 nan 0.000 0.519 238 G N 0.794 109.832 108.800 0.396 0.000 2.305 238 G HA2 -0.267 3.718 3.960 0.042 0.000 0.287 238 G HA3 -0.267 3.718 3.960 0.042 0.000 0.287 238 G C 0.643 175.759 174.900 0.359 0.000 1.036 238 G CA 0.415 45.731 45.100 0.360 0.000 0.887 238 G HN 0.575 nan 8.290 nan 0.000 0.505 239 A N -0.516 122.508 122.820 0.341 0.000 2.708 239 A HA 0.536 4.881 4.320 0.042 0.000 0.293 239 A C 1.743 179.474 177.584 0.246 0.000 1.303 239 A CA 0.319 52.527 52.037 0.285 0.000 0.949 239 A CB 0.012 19.160 19.000 0.247 0.000 1.121 239 A HN 0.485 nan 8.150 nan 0.000 0.542 240 R N -0.887 119.749 120.500 0.226 0.000 2.365 240 R HA 0.098 4.463 4.340 0.042 0.000 0.223 240 R C 1.951 178.380 176.300 0.215 0.000 0.899 240 R CA 0.619 56.849 56.100 0.216 0.000 1.059 240 R CB -0.012 30.372 30.300 0.139 0.000 1.086 240 R HN 0.439 nan 8.270 nan 0.000 0.522 241 G N 1.296 110.213 108.800 0.195 0.000 2.545 241 G HA2 -0.246 3.739 3.960 0.042 0.000 0.222 241 G HA3 -0.246 3.739 3.960 0.042 0.000 0.222 241 G C 1.283 176.284 174.900 0.168 0.000 1.126 241 G CA 1.231 46.437 45.100 0.178 0.000 0.754 241 G HN 0.160 nan 8.290 nan 0.000 0.583 242 V N 0.415 120.429 119.914 0.167 0.000 2.806 242 V HA -0.026 4.119 4.120 0.042 0.000 0.239 242 V C 3.101 179.278 176.094 0.138 0.000 1.113 242 V CA 1.886 64.268 62.300 0.137 0.000 1.137 242 V CB -0.215 31.680 31.823 0.120 0.000 0.865 242 V HN 0.565 nan 8.190 nan 0.000 0.482 243 T N -1.335 113.316 114.554 0.161 0.000 2.720 243 T HA -0.308 4.067 4.350 0.042 0.000 0.268 243 T C 1.892 176.701 174.700 0.182 0.000 1.037 243 T CA 2.171 64.365 62.100 0.157 0.000 1.144 243 T CB -0.600 68.375 68.868 0.178 0.000 0.864 243 T HN 0.422 nan 8.240 nan 0.000 0.444 244 Y N 2.106 122.459 120.300 0.087 0.000 2.314 244 Y HA 0.130 4.691 4.550 0.018 0.000 0.293 244 Y C 2.315 178.244 175.900 0.048 0.000 1.129 244 Y CA 1.109 59.248 58.100 0.064 0.000 1.201 244 Y CB -0.086 38.418 38.460 0.072 0.000 0.999 244 Y HN 0.365 nan 8.280 nan 0.000 0.541 245 E N -0.457 119.794 120.200 0.085 0.000 2.318 245 E HA -0.039 4.336 4.350 0.042 0.000 0.193 245 E C 0.145 176.734 176.600 -0.018 0.000 0.998 245 E CA 0.164 56.568 56.400 0.007 0.000 0.859 245 E CB 0.119 29.865 29.700 0.078 0.000 0.812 245 E HN 0.329 nan 8.360 nan 0.000 0.492 246 E N 1.792 121.999 120.200 0.012 0.000 2.313 246 E HA 0.109 4.484 4.350 0.042 0.000 0.276 246 E C 0.020 176.620 176.600 0.000 0.000 1.031 246 E CA 0.124 56.533 56.400 0.015 0.000 0.857 246 E CB 1.488 31.212 29.700 0.040 0.000 1.040 246 E HN 0.055 nan 8.360 nan 0.000 0.408 247 T N -0.624 113.933 114.554 0.004 0.000 2.900 247 T HA 0.629 5.004 4.350 0.042 0.000 0.295 247 T C -0.135 174.597 174.700 0.053 0.000 1.044 247 T CA -0.884 61.224 62.100 0.015 0.000 0.995 247 T CB 1.094 69.943 68.868 -0.031 0.000 1.072 247 T HN 0.180 nan 8.240 nan 0.000 0.473 248 I N 1.957 122.599 120.570 0.119 0.000 2.448 248 I HA 0.325 4.520 4.170 0.042 0.000 0.281 248 I C 0.339 176.526 176.117 0.116 0.000 1.027 248 I CA -0.675 60.685 61.300 0.099 0.000 1.111 248 I CB 1.378 39.415 38.000 0.062 0.000 1.236 248 I HN 0.950 nan 8.210 nan 0.000 0.452 249 E N 6.267 126.502 120.200 0.059 0.000 2.417 249 E HA 0.307 4.682 4.350 0.042 0.000 0.261 249 E C -0.827 175.827 176.600 0.091 0.000 1.000 249 E CA -0.106 56.327 56.400 0.054 0.000 0.919 249 E CB 0.791 30.514 29.700 0.037 0.000 0.955 249 E HN 0.473 nan 8.360 nan 0.000 0.455 250 V N 1.048 121.041 119.914 0.131 0.000 3.040 250 V HA 0.572 4.717 4.120 0.042 0.000 0.312 250 V C -0.845 175.438 176.094 0.314 0.000 1.115 250 V CA -1.235 61.191 62.300 0.210 0.000 0.998 250 V CB 1.889 33.902 31.823 0.316 0.000 1.042 250 V HN 0.562 nan 8.190 nan 0.000 0.433 251 K N 1.933 122.507 120.400 0.291 0.000 2.138 251 K HA 0.464 4.809 4.320 0.042 0.000 0.263 251 K C -0.354 176.392 176.600 0.244 0.000 0.965 251 K CA -0.593 55.858 56.287 0.273 0.000 0.868 251 K CB 1.621 34.201 32.500 0.132 0.000 1.083 251 K HN 0.929 nan 8.250 nan 0.000 0.443 252 Q N 1.514 121.287 119.800 -0.045 0.000 2.311 252 Q HA 0.168 4.533 4.340 0.042 0.000 0.272 252 Q C 0.666 176.566 176.000 -0.165 0.000 1.012 252 Q CA -0.001 55.540 55.803 -0.437 0.000 0.891 252 Q CB 1.169 29.281 28.738 -1.043 0.000 1.201 252 Q HN 0.739 nan 8.270 nan 0.000 0.391 253 A N 4.233 126.995 122.820 -0.097 0.000 1.929 253 A HA -0.135 4.210 4.320 0.042 0.000 0.221 253 A C -1.109 176.449 177.584 -0.042 0.000 1.211 253 A CA 1.164 53.181 52.037 -0.033 0.000 0.657 253 A CB -1.871 17.124 19.000 -0.009 0.000 0.827 253 A HN 0.730 nan 8.150 nan 0.000 0.462 254 P HA 0.312 nan 4.420 nan 0.000 0.266 254 P C 0.431 177.697 177.300 -0.056 0.000 1.215 254 P CA 0.116 63.180 63.100 -0.059 0.000 0.763 254 P CB 0.874 32.523 31.700 -0.085 0.000 0.806 255 L N 2.487 123.692 121.223 -0.030 0.000 5.036 255 L HA -0.341 4.024 4.340 0.042 0.000 0.395 255 L C 1.236 178.095 176.870 -0.019 0.000 0.792 255 L CA 1.784 56.609 54.840 -0.024 0.000 2.205 255 L CB -2.018 40.020 42.059 -0.033 0.000 1.065 255 L HN 0.527 nan 8.230 nan 0.000 0.632 256 M N -0.941 118.641 119.600 -0.031 0.000 2.302 256 M HA -0.226 4.279 4.480 0.042 0.000 0.200 256 M C 0.888 177.194 176.300 0.010 0.000 0.366 256 M CA 1.081 56.377 55.300 -0.008 0.000 0.440 256 M CB -1.139 31.469 32.600 0.014 0.000 1.475 256 M HN 0.594 nan 8.290 nan 0.000 0.905 257 I N -2.366 118.203 120.570 -0.002 0.000 3.645 257 I HA 0.415 4.610 4.170 0.042 0.000 0.300 257 I C 0.940 177.078 176.117 0.035 0.000 1.260 257 I CA 1.022 62.331 61.300 0.014 0.000 1.365 257 I CB -0.515 37.487 38.000 0.003 0.000 1.077 257 I HN 0.283 nan 8.210 nan 0.000 0.439 258 A N 1.954 124.797 122.820 0.039 0.000 2.292 258 A HA 0.633 4.978 4.320 0.042 0.000 0.319 258 A C -0.210 177.505 177.584 0.217 0.000 1.206 258 A CA -0.396 51.702 52.037 0.101 0.000 0.835 258 A CB 0.655 19.702 19.000 0.079 0.000 1.164 258 A HN 0.413 nan 8.150 nan 0.000 0.505 259 E N 0.921 121.245 120.200 0.207 0.000 2.221 259 E HA 0.610 4.985 4.350 0.042 0.000 0.268 259 E C -0.853 175.849 176.600 0.170 0.000 0.933 259 E CA -0.767 55.762 56.400 0.215 0.000 0.809 259 E CB 2.332 32.104 29.700 0.120 0.000 1.190 259 E HN 0.590 nan 8.360 nan 0.000 0.406 260 K N 2.329 122.767 120.400 0.063 0.000 2.569 260 K HA 0.251 4.596 4.320 0.042 0.000 0.259 260 K C -2.925 173.589 176.600 -0.144 0.000 0.932 260 K CA -1.722 54.507 56.287 -0.096 0.000 0.833 260 K CB 1.994 34.324 32.500 -0.284 0.000 1.340 260 K HN 0.184 nan 8.250 nan 0.000 0.429 261 P HA 0.155 nan 4.420 nan 0.000 0.280 261 P C -0.478 176.748 177.300 -0.124 0.000 1.300 261 P CA -0.327 62.732 63.100 -0.068 0.000 0.785 261 P CB 0.290 31.963 31.700 -0.045 0.000 0.874 262 I N 4.422 124.931 120.570 -0.101 0.000 2.353 262 I HA 0.291 4.486 4.170 0.042 0.000 0.293 262 I C 1.320 177.339 176.117 -0.163 0.000 0.992 262 I CA -0.928 60.241 61.300 -0.219 0.000 1.268 262 I CB 0.896 38.663 38.000 -0.387 0.000 1.387 262 I HN 0.232 nan 8.210 nan 0.000 0.478 263 R N 4.809 125.162 120.500 -0.245 0.000 2.537 263 R HA 0.102 4.467 4.340 0.042 0.000 0.280 263 R C 1.061 177.288 176.300 -0.121 0.000 1.058 263 R CA -0.606 55.386 56.100 -0.180 0.000 1.057 263 R CB 0.852 30.994 30.300 -0.263 0.000 0.973 263 R HN 0.477 nan 8.270 nan 0.000 0.438 264 L N 2.628 123.885 121.223 0.057 0.000 2.127 264 L HA -0.206 4.159 4.340 0.042 0.000 0.211 264 L C 2.244 179.193 176.870 0.132 0.000 1.089 264 L CA 1.733 56.685 54.840 0.187 0.000 0.757 264 L CB -0.878 41.261 42.059 0.133 0.000 0.899 264 L HN 0.695 nan 8.230 nan 0.000 0.434 265 E N 0.328 120.599 120.200 0.118 0.000 2.118 265 E HA -0.229 4.146 4.350 0.042 0.000 0.195 265 E C 1.954 178.699 176.600 0.241 0.000 0.992 265 E CA 1.316 57.860 56.400 0.240 0.000 0.804 265 E CB 0.108 30.002 29.700 0.323 0.000 0.741 265 E HN 0.329 nan 8.360 nan 0.000 0.458 266 E N -0.364 119.813 120.200 -0.038 0.000 2.028 266 E HA -0.143 4.232 4.350 0.042 0.000 0.191 266 E C 2.027 178.412 176.600 -0.358 0.000 0.988 266 E CA 0.989 57.201 56.400 -0.314 0.000 0.799 266 E CB -0.562 28.517 29.700 -1.036 0.000 0.755 266 E HN 0.366 nan 8.360 nan 0.000 0.447 267 F N 1.057 120.885 119.950 -0.202 0.000 2.126 267 F HA -0.132 4.419 4.527 0.040 0.000 0.299 267 F C 2.487 178.332 175.800 0.075 0.000 1.096 267 F CA 0.791 58.759 58.000 -0.053 0.000 1.255 267 F CB -0.814 38.159 39.000 -0.045 0.000 0.997 267 F HN -0.037 nan 8.300 nan 0.000 0.479 268 L N -0.945 120.435 121.223 0.261 0.000 2.191 268 L HA -0.188 4.177 4.340 0.042 0.000 0.212 268 L C 2.184 179.235 176.870 0.302 0.000 1.103 268 L CA 1.397 56.374 54.840 0.228 0.000 0.769 268 L CB -0.841 41.317 42.059 0.166 0.000 0.908 268 L HN 0.163 nan 8.230 nan 0.000 0.438 269 T N -1.215 113.515 114.554 0.294 0.000 2.976 269 T HA -0.083 4.292 4.350 0.042 0.000 0.257 269 T C 1.498 176.285 174.700 0.145 0.000 1.051 269 T CA 0.591 62.819 62.100 0.213 0.000 1.141 269 T CB -0.125 68.778 68.868 0.058 0.000 0.881 269 T HN 0.165 nan 8.240 nan 0.000 0.461 270 F N 1.925 121.892 119.950 0.028 0.000 2.163 270 F HA 0.296 4.847 4.527 0.041 0.000 0.297 270 F C 1.596 177.430 175.800 0.056 0.000 1.094 270 F CA 0.959 58.971 58.000 0.019 0.000 1.290 270 F CB -0.666 38.400 39.000 0.110 0.000 1.017 270 F HN 0.349 nan 8.300 nan 0.000 0.483 271 G N -0.047 108.803 108.800 0.083 0.000 2.598 271 G HA2 0.234 4.219 3.960 0.042 0.000 0.244 271 G HA3 0.234 4.219 3.960 0.042 0.000 0.244 271 G C 0.628 175.508 174.900 -0.033 0.000 1.302 271 G CA 0.036 45.131 45.100 -0.009 0.000 0.903 271 G HN 1.644 nan 8.290 nan 0.000 0.575 272 G N -1.732 107.024 108.800 -0.074 0.000 2.593 272 G HA2 0.100 4.085 3.960 0.042 0.000 0.237 272 G HA3 0.100 4.085 3.960 0.042 0.000 0.237 272 G C 1.170 176.094 174.900 0.040 0.000 1.312 272 G CA 1.612 46.691 45.100 -0.035 0.000 0.896 272 G HN 2.305 nan 8.290 nan 0.000 0.574 273 Q N -0.749 119.089 119.800 0.064 0.000 2.181 273 Q HA -0.102 4.263 4.340 0.042 0.000 0.205 273 Q C 1.655 177.691 176.000 0.060 0.000 0.980 273 Q CA 2.075 57.910 55.803 0.055 0.000 0.862 273 Q CB -0.278 28.496 28.738 0.059 0.000 0.905 273 Q HN 0.664 nan 8.270 nan 0.000 0.429 274 D N 1.393 121.873 120.400 0.134 0.000 2.271 274 D HA -0.139 4.526 4.640 0.042 0.000 0.207 274 D C 1.915 178.207 176.300 -0.013 0.000 0.983 274 D CA 1.007 55.070 54.000 0.105 0.000 0.878 274 D CB -0.048 40.976 40.800 0.374 0.000 0.920 274 D HN 0.389 nan 8.370 nan 0.000 0.479 275 L N 0.890 122.134 121.223 0.035 0.000 2.265 275 L HA -0.117 4.248 4.340 0.042 0.000 0.215 275 L C 1.917 178.753 176.870 -0.055 0.000 1.117 275 L CA 0.527 55.364 54.840 -0.005 0.000 0.782 275 L CB -0.367 41.699 42.059 0.012 0.000 0.914 275 L HN -0.032 nan 8.230 nan 0.000 0.441 276 N N 0.838 119.507 118.700 -0.052 0.000 2.520 276 N HA -0.104 4.661 4.740 0.042 0.000 0.185 276 N C 1.761 177.217 175.510 -0.090 0.000 1.068 276 N CA 1.146 54.162 53.050 -0.058 0.000 0.911 276 N CB 0.033 38.498 38.487 -0.037 0.000 0.961 276 N HN 0.580 nan 8.380 nan 0.000 0.446 277 I N -2.178 118.301 120.570 -0.153 0.000 3.419 277 I HA 0.153 4.348 4.170 0.042 0.000 0.286 277 I C 0.220 176.227 176.117 -0.183 0.000 1.268 277 I CA 0.175 61.359 61.300 -0.194 0.000 1.414 277 I CB -0.040 37.764 38.000 -0.326 0.000 1.074 277 I HN -0.180 nan 8.210 nan 0.000 0.457 278 I N 4.136 124.612 120.570 -0.157 0.000 2.421 278 I HA 0.068 4.263 4.170 0.042 0.000 0.291 278 I C 0.992 177.065 176.117 -0.072 0.000 1.089 278 I CA -0.302 60.933 61.300 -0.108 0.000 1.354 278 I CB 0.552 38.502 38.000 -0.083 0.000 1.413 278 I HN 0.274 nan 8.210 nan 0.000 0.513 279 T N 1.591 116.110 114.554 -0.059 0.000 2.795 279 T HA 0.044 4.420 4.350 0.042 0.000 0.314 279 T C 1.274 175.952 174.700 -0.035 0.000 1.069 279 T CA -0.607 61.467 62.100 -0.043 0.000 1.071 279 T CB 0.986 69.835 68.868 -0.033 0.000 0.988 279 T HN 0.570 nan 8.240 nan 0.000 0.543 280 S N 1.284 116.965 115.700 -0.033 0.000 2.383 280 S HA -0.028 4.467 4.470 0.042 0.000 0.227 280 S C 2.533 177.117 174.600 -0.026 0.000 1.026 280 S CA 0.812 58.993 58.200 -0.033 0.000 0.981 280 S CB -0.926 62.254 63.200 -0.034 0.000 0.818 280 S HN 0.906 nan 8.310 nan 0.000 0.472 281 A N 1.389 124.198 122.820 -0.019 0.000 1.933 281 A HA -0.097 4.248 4.320 0.042 0.000 0.218 281 A C 2.107 179.691 177.584 -0.000 0.000 1.175 281 A CA 1.815 53.847 52.037 -0.010 0.000 0.628 281 A CB -0.581 18.415 19.000 -0.007 0.000 0.814 281 A HN 0.440 nan 8.150 nan 0.000 0.444 282 M N 0.084 119.682 119.600 -0.003 0.000 2.175 282 M HA -0.056 4.449 4.480 0.042 0.000 0.264 282 M C 1.735 178.045 176.300 0.017 0.000 1.063 282 M CA 1.709 57.013 55.300 0.007 0.000 1.119 282 M CB -0.459 32.140 32.600 -0.003 0.000 1.377 282 M HN 0.379 nan 8.290 nan 0.000 0.415 283 K N -0.441 119.961 120.400 0.004 0.000 2.057 283 K HA -0.144 4.201 4.320 0.042 0.000 0.207 283 K C 1.920 178.548 176.600 0.046 0.000 1.049 283 K CA 1.336 57.635 56.287 0.020 0.000 0.931 283 K CB -0.284 32.210 32.500 -0.010 0.000 0.714 283 K HN 0.300 nan 8.250 nan 0.000 0.440 284 E N 1.157 121.366 120.200 0.015 0.000 2.150 284 E HA -0.167 4.208 4.350 0.042 0.000 0.193 284 E C 1.839 178.491 176.600 0.086 0.000 0.985 284 E CA 1.015 57.436 56.400 0.036 0.000 0.814 284 E CB 0.032 29.733 29.700 0.002 0.000 0.752 284 E HN 0.114 nan 8.360 nan 0.000 0.466 285 K N 1.337 121.775 120.400 0.063 0.000 1.991 285 K HA -0.110 4.235 4.320 0.042 0.000 0.212 285 K C 2.085 178.740 176.600 0.092 0.000 1.049 285 K CA 1.308 57.634 56.287 0.065 0.000 0.932 285 K CB -0.592 31.938 32.500 0.050 0.000 0.717 285 K HN 0.046 nan 8.250 nan 0.000 0.441 286 I N -0.208 120.429 120.570 0.112 0.000 2.118 286 I HA -0.312 3.883 4.170 0.042 0.000 0.241 286 I C 2.283 178.525 176.117 0.209 0.000 1.070 286 I CA 1.768 63.164 61.300 0.160 0.000 1.327 286 I CB -0.505 37.588 38.000 0.155 0.000 1.034 286 I HN 0.233 nan 8.210 nan 0.000 0.405 287 Y N 2.111 122.427 120.300 0.028 0.000 2.097 287 Y HA -0.315 4.261 4.550 0.043 0.000 0.282 287 Y C 2.355 178.239 175.900 -0.027 0.000 1.152 287 Y CA 2.161 60.168 58.100 -0.155 0.000 1.136 287 Y CB -0.360 37.871 38.460 -0.381 0.000 0.975 287 Y HN 0.170 nan 8.280 nan 0.000 0.498 288 N N 0.143 118.889 118.700 0.076 0.000 2.142 288 N HA -0.162 4.603 4.740 0.042 0.000 0.186 288 N C 1.373 176.827 175.510 -0.093 0.000 1.023 288 N CA 1.706 54.737 53.050 -0.032 0.000 0.852 288 N CB -0.430 38.082 38.487 0.043 0.000 0.998 288 N HN 0.501 nan 8.380 nan 0.000 0.424 289 N N -0.157 118.532 118.700 -0.019 0.000 2.309 289 N HA -0.099 4.666 4.740 0.042 0.000 0.182 289 N C 1.327 176.812 175.510 -0.041 0.000 1.018 289 N CA 0.313 53.358 53.050 -0.009 0.000 0.876 289 N CB 0.017 38.536 38.487 0.053 0.000 0.972 289 N HN 0.109 nan 8.380 nan 0.000 0.434 290 L N 0.967 122.161 121.223 -0.050 0.000 2.095 290 L HA 0.009 4.374 4.340 0.042 0.000 0.204 290 L C 1.958 178.605 176.870 -0.373 0.000 1.080 290 L CA 1.073 55.853 54.840 -0.099 0.000 0.759 290 L CB -0.542 41.546 42.059 0.049 0.000 0.914 290 L HN 0.092 nan 8.230 nan 0.000 0.439 291 L N -0.002 120.872 121.223 -0.582 0.000 2.083 291 L HA -0.072 4.293 4.340 0.042 0.000 0.209 291 L C 2.479 179.050 176.870 -0.498 0.000 1.083 291 L CA 2.047 56.244 54.840 -1.071 0.000 0.752 291 L CB -1.121 40.220 42.059 -1.196 0.000 0.899 291 L HN 0.270 nan 8.230 nan 0.000 0.433 292 A N -0.404 122.229 122.820 -0.312 0.000 1.908 292 A HA -0.271 4.074 4.320 0.042 0.000 0.218 292 A C 2.121 179.594 177.584 -0.184 0.000 1.181 292 A CA 2.189 54.106 52.037 -0.200 0.000 0.627 292 A CB -1.002 17.920 19.000 -0.130 0.000 0.818 292 A HN 0.661 nan 8.150 nan 0.000 0.445 293 N N -1.673 116.937 118.700 -0.150 0.000 2.142 293 N HA -0.137 4.628 4.740 0.042 0.000 0.186 293 N C 1.528 176.959 175.510 -0.131 0.000 1.023 293 N CA 1.533 54.484 53.050 -0.165 0.000 0.852 293 N CB -0.289 38.173 38.487 -0.041 0.000 0.998 293 N HN 0.522 nan 8.380 nan 0.000 0.424 294 Y N 1.555 121.677 120.300 -0.297 0.000 2.293 294 Y HA -0.048 4.524 4.550 0.037 0.000 0.291 294 Y C 1.995 177.707 175.900 -0.313 0.000 1.137 294 Y CA 0.580 58.502 58.100 -0.296 0.000 1.202 294 Y CB -0.442 37.964 38.460 -0.091 0.000 0.990 294 Y HN 0.183 nan 8.280 nan 0.000 0.537 295 E N -0.310 119.813 120.200 -0.129 0.000 2.072 295 E HA -0.208 4.167 4.350 0.042 0.000 0.191 295 E C 2.066 178.563 176.600 -0.173 0.000 0.985 295 E CA 1.099 57.415 56.400 -0.140 0.000 0.801 295 E CB -0.065 29.547 29.700 -0.146 0.000 0.750 295 E HN 0.109 nan 8.360 nan 0.000 0.452 296 K N 1.155 121.416 120.400 -0.231 0.000 2.057 296 K HA -0.089 4.256 4.320 0.042 0.000 0.207 296 K C 1.816 178.217 176.600 -0.332 0.000 1.049 296 K CA 0.968 57.095 56.287 -0.267 0.000 0.931 296 K CB -0.174 32.122 32.500 -0.340 0.000 0.714 296 K HN 0.088 nan 8.250 nan 0.000 0.440 297 I N -0.113 120.163 120.570 -0.489 0.000 2.394 297 I HA -0.236 3.959 4.170 0.042 0.000 0.251 297 I C 2.108 177.984 176.117 -0.402 0.000 1.136 297 I CA 1.004 61.918 61.300 -0.643 0.000 1.425 297 I CB -0.289 37.042 38.000 -1.114 0.000 1.079 297 I HN 0.167 nan 8.210 nan 0.000 0.425 298 A N 0.511 123.173 122.820 -0.264 0.000 1.902 298 A HA -0.194 4.151 4.320 0.042 0.000 0.217 298 A C 2.380 179.968 177.584 0.006 0.000 1.181 298 A CA 2.403 54.391 52.037 -0.081 0.000 0.623 298 A CB -1.029 17.973 19.000 0.003 0.000 0.818 298 A HN 0.365 nan 8.150 nan 0.000 0.443 299 T N -0.787 113.739 114.554 -0.046 0.000 2.746 299 T HA -0.138 4.237 4.350 0.042 0.000 0.267 299 T C 2.073 176.769 174.700 -0.008 0.000 1.039 299 T CA 1.414 63.507 62.100 -0.012 0.000 1.142 299 T CB -0.235 68.603 68.868 -0.049 0.000 0.866 299 T HN 0.549 nan 8.240 nan 0.000 0.444 300 R N 0.458 120.915 120.500 -0.071 0.000 2.073 300 R HA -0.059 4.306 4.340 0.042 0.000 0.234 300 R C 2.396 178.701 176.300 0.009 0.000 1.134 300 R CA 1.216 57.283 56.100 -0.055 0.000 0.952 300 R CB -0.569 29.656 30.300 -0.125 0.000 0.850 300 R HN 0.267 nan 8.270 nan 0.000 0.433 301 L N 1.024 122.252 121.223 0.010 0.000 2.187 301 L HA -0.120 4.245 4.340 0.042 0.000 0.213 301 L C 1.854 178.836 176.870 0.187 0.000 1.100 301 L CA 1.754 56.648 54.840 0.090 0.000 0.765 301 L CB -0.264 41.759 42.059 -0.059 0.000 0.904 301 L HN 0.114 nan 8.230 nan 0.000 0.437 302 S N -0.963 114.894 115.700 0.261 0.000 2.447 302 S HA -0.119 4.376 4.470 0.042 0.000 0.233 302 S C 1.732 176.407 174.600 0.125 0.000 1.006 302 S CA 0.936 59.302 58.200 0.276 0.000 0.957 302 S CB -0.156 63.164 63.200 0.201 0.000 0.773 302 S HN 0.444 nan 8.310 nan 0.000 0.507 303 E N 0.978 121.218 120.200 0.066 0.000 2.299 303 E HA 0.094 4.469 4.350 0.042 0.000 0.193 303 E C 0.121 176.702 176.600 -0.031 0.000 0.998 303 E CA -0.070 56.337 56.400 0.013 0.000 0.851 303 E CB -0.051 29.647 29.700 -0.004 0.000 0.795 303 E HN 0.167 nan 8.360 nan 0.000 0.492 304 V N 3.158 123.027 119.914 -0.076 0.000 2.539 304 V HA -0.100 4.045 4.120 0.042 0.000 0.300 304 V C 0.467 176.478 176.094 -0.139 0.000 1.019 304 V CA 1.075 63.237 62.300 -0.230 0.000 1.160 304 V CB -0.104 31.380 31.823 -0.565 0.000 0.901 304 V HN 0.447 nan 8.190 nan 0.000 0.481 305 N N 1.229 119.857 118.700 -0.120 0.000 2.142 305 N HA 0.140 4.905 4.740 0.042 0.000 0.233 305 N C -0.297 175.193 175.510 -0.033 0.000 1.335 305 N CA 0.178 53.201 53.050 -0.045 0.000 0.837 305 N CB 0.908 39.385 38.487 -0.017 0.000 1.238 305 N HN 0.649 nan 8.380 nan 0.000 0.501 306 S N -1.093 114.564 115.700 -0.072 0.000 2.537 306 S HA 0.925 5.420 4.470 0.042 0.000 0.270 306 S C -1.216 173.373 174.600 -0.019 0.000 1.142 306 S CA -0.390 57.795 58.200 -0.024 0.000 0.870 306 S CB 1.938 65.124 63.200 -0.023 0.000 1.112 306 S HN 0.669 nan 8.310 nan 0.000 0.466 307 A N 1.294 124.146 122.820 0.054 0.000 2.566 307 A HA 0.890 5.235 4.320 0.042 0.000 0.290 307 A C -3.372 174.270 177.584 0.095 0.000 1.071 307 A CA -1.273 50.817 52.037 0.088 0.000 0.658 307 A CB -0.063 19.090 19.000 0.255 0.000 1.285 307 A HN 0.643 nan 8.150 nan 0.000 0.427 308 P HA 0.207 nan 4.420 nan 0.000 0.268 308 P C -1.712 175.732 177.300 0.240 0.000 1.208 308 P CA -0.847 62.346 63.100 0.154 0.000 0.777 308 P CB 0.370 32.179 31.700 0.181 0.000 0.875 309 P HA -0.211 nan 4.420 nan 0.000 0.215 309 P C 0.590 177.959 177.300 0.115 0.000 1.157 309 P CA 1.728 64.901 63.100 0.123 0.000 0.874 309 P CB 0.068 31.814 31.700 0.077 0.000 0.790 310 E N -1.642 118.610 120.200 0.086 0.000 2.533 310 E HA -0.040 4.335 4.350 0.042 0.000 0.201 310 E C -0.162 176.277 176.600 -0.269 0.000 1.097 310 E CA 0.483 56.819 56.400 -0.106 0.000 0.887 310 E CB -0.797 28.767 29.700 -0.227 0.000 0.855 310 E HN 0.500 nan 8.360 nan 0.000 0.540 311 Y N -0.065 120.281 120.300 0.077 0.000 2.376 311 Y HA 0.245 4.821 4.550 0.044 0.000 0.340 311 Y C 0.053 176.080 175.900 0.210 0.000 0.965 311 Y CA -1.328 56.850 58.100 0.130 0.000 1.078 311 Y CB 1.318 39.736 38.460 -0.070 0.000 1.193 311 Y HN -0.187 nan 8.280 nan 0.000 0.452 312 D N 4.219 124.882 120.400 0.439 0.000 2.313 312 D HA 0.132 4.797 4.640 0.042 0.000 0.239 312 D C 0.996 177.572 176.300 0.460 0.000 1.142 312 D CA -0.024 54.176 54.000 0.333 0.000 0.847 312 D CB 0.951 41.860 40.800 0.183 0.000 1.082 312 D HN 0.480 nan 8.370 nan 0.000 0.480 313 I N 4.217 125.035 120.570 0.413 0.000 2.068 313 I HA -0.357 3.838 4.170 0.042 0.000 0.238 313 I C 1.721 178.134 176.117 0.494 0.000 1.046 313 I CA 1.386 62.994 61.300 0.513 0.000 1.306 313 I CB -1.248 36.931 38.000 0.298 0.000 1.023 313 I HN 0.467 nan 8.210 nan 0.000 0.399 314 N N 0.623 119.508 118.700 0.309 0.000 2.104 314 N HA -0.230 4.535 4.740 0.042 0.000 0.190 314 N C 1.825 177.462 175.510 0.213 0.000 1.024 314 N CA 1.429 54.630 53.050 0.252 0.000 0.853 314 N CB -0.290 38.298 38.487 0.169 0.000 1.008 314 N HN 0.462 nan 8.380 nan 0.000 0.424 315 E N -0.402 119.881 120.200 0.138 0.000 2.051 315 E HA -0.214 4.161 4.350 0.042 0.000 0.192 315 E C 1.262 177.809 176.600 -0.088 0.000 0.991 315 E CA 1.116 57.505 56.400 -0.017 0.000 0.799 315 E CB -0.108 29.511 29.700 -0.135 0.000 0.748 315 E HN 0.473 nan 8.360 nan 0.000 0.449 316 Y N 0.744 121.064 120.300 0.033 0.000 2.314 316 Y HA -0.061 4.515 4.550 0.042 0.000 0.293 316 Y C 2.298 178.255 175.900 0.094 0.000 1.129 316 Y CA 1.126 59.118 58.100 -0.180 0.000 1.201 316 Y CB 0.066 38.198 38.460 -0.547 0.000 0.999 316 Y HN -0.041 nan 8.280 nan 0.000 0.541 317 K N -0.062 120.649 120.400 0.518 0.000 2.057 317 K HA -0.174 4.171 4.320 0.042 0.000 0.207 317 K C 1.437 178.247 176.600 0.350 0.000 1.049 317 K CA 1.629 58.242 56.287 0.543 0.000 0.931 317 K CB -0.190 32.608 32.500 0.496 0.000 0.714 317 K HN 0.269 nan 8.250 nan 0.000 0.440 318 D N -0.043 120.510 120.400 0.254 0.000 2.144 318 D HA -0.172 4.493 4.640 0.042 0.000 0.199 318 D C 1.738 178.129 176.300 0.152 0.000 0.984 318 D CA 1.022 55.135 54.000 0.187 0.000 0.834 318 D CB -0.271 40.587 40.800 0.097 0.000 0.955 318 D HN 0.151 nan 8.370 nan 0.000 0.465 319 Y N 0.504 120.760 120.300 -0.073 0.000 2.114 319 Y HA -0.218 4.357 4.550 0.041 0.000 0.284 319 Y C 2.038 177.949 175.900 0.017 0.000 1.143 319 Y CA 1.381 59.382 58.100 -0.164 0.000 1.135 319 Y CB -0.551 37.590 38.460 -0.533 0.000 0.980 319 Y HN -0.144 nan 8.280 nan 0.000 0.499 320 F N 0.329 120.585 119.950 0.510 0.000 2.293 320 F HA -0.173 4.381 4.527 0.046 0.000 0.300 320 F C 2.621 178.619 175.800 0.329 0.000 1.086 320 F CA 1.512 59.785 58.000 0.456 0.000 1.375 320 F CB -1.051 38.268 39.000 0.531 0.000 1.045 320 F HN 0.189 nan 8.300 nan 0.000 0.516 321 Q N -0.679 119.343 119.800 0.370 0.000 2.084 321 Q HA -0.253 4.112 4.340 0.042 0.000 0.202 321 Q C 2.234 178.388 176.000 0.257 0.000 0.978 321 Q CA 1.987 57.938 55.803 0.247 0.000 0.844 321 Q CB -0.466 28.439 28.738 0.278 0.000 0.898 321 Q HN 0.556 nan 8.270 nan 0.000 0.426 322 W N 1.531 122.881 121.300 0.083 0.000 2.378 322 W HA -0.145 4.541 4.660 0.043 0.000 0.313 322 W C 2.196 178.741 176.519 0.043 0.000 1.197 322 W CA 1.842 59.191 57.345 0.006 0.000 1.304 322 W CB -0.318 29.034 29.460 -0.179 0.000 1.148 322 W HN 0.001 nan 8.180 nan 0.000 0.494 323 K N -0.532 119.796 120.400 -0.119 0.000 2.020 323 K HA -0.281 4.064 4.320 0.042 0.000 0.212 323 K C 1.702 178.001 176.600 -0.501 0.000 1.050 323 K CA 2.182 58.169 56.287 -0.500 0.000 0.929 323 K CB -0.937 31.434 32.500 -0.216 0.000 0.714 323 K HN 0.327 nan 8.250 nan 0.000 0.443 324 Y N 0.029 120.294 120.300 -0.060 0.000 2.471 324 Y HA 0.195 4.769 4.550 0.040 0.000 0.286 324 Y C 0.910 176.867 175.900 0.095 0.000 1.188 324 Y CA 0.188 58.228 58.100 -0.100 0.000 1.286 324 Y CB 0.467 38.747 38.460 -0.301 0.000 1.072 324 Y HN 0.345 nan 8.280 nan 0.000 0.517 325 G N 1.638 110.493 108.800 0.093 0.000 2.367 325 G HA2 -0.267 3.718 3.960 0.042 0.000 0.295 325 G HA3 -0.267 3.718 3.960 0.042 0.000 0.295 325 G C -0.480 174.539 174.900 0.197 0.000 1.019 325 G CA 0.141 45.314 45.100 0.121 0.000 1.224 325 G HN 0.347 nan 8.290 nan 0.000 0.510 326 L N -0.523 120.825 121.223 0.208 0.000 2.286 326 L HA 0.786 5.151 4.340 0.042 0.000 0.265 326 L C -0.203 176.832 176.870 0.274 0.000 1.012 326 L CA -1.386 53.602 54.840 0.248 0.000 0.818 326 L CB 1.468 43.696 42.059 0.282 0.000 1.337 326 L HN 0.012 nan 8.230 nan 0.000 0.438 327 D N 0.289 120.855 120.400 0.277 0.000 2.457 327 D HA 0.403 5.068 4.640 0.042 0.000 0.240 327 D C -0.978 175.421 176.300 0.164 0.000 1.041 327 D CA -0.482 53.642 54.000 0.206 0.000 0.861 327 D CB 2.982 43.855 40.800 0.121 0.000 1.394 327 D HN 0.319 nan 8.370 nan 0.000 0.473 328 K N 0.946 121.376 120.400 0.050 0.000 2.221 328 K HA 0.505 4.850 4.320 0.042 0.000 0.243 328 K C -0.824 175.690 176.600 -0.143 0.000 0.968 328 K CA -0.431 55.726 56.287 -0.217 0.000 0.846 328 K CB 1.211 33.638 32.500 -0.123 0.000 1.141 328 K HN 0.248 nan 8.250 nan 0.000 0.434 329 N N -0.262 118.316 118.700 -0.203 0.000 3.038 329 N HA 0.346 5.111 4.740 0.042 0.000 0.307 329 N C -0.030 175.426 175.510 -0.089 0.000 1.441 329 N CA -0.289 52.697 53.050 -0.107 0.000 0.772 329 N CB 1.231 39.664 38.487 -0.090 0.000 1.651 329 N HN 0.550 nan 8.380 nan 0.000 0.593 330 A N 0.008 122.797 122.820 -0.051 0.000 1.933 330 A HA -0.168 4.177 4.320 0.042 0.000 0.218 330 A C 1.252 178.814 177.584 -0.037 0.000 1.175 330 A CA 2.054 54.071 52.037 -0.033 0.000 0.628 330 A CB -0.716 18.273 19.000 -0.019 0.000 0.814 330 A HN 0.817 nan 8.150 nan 0.000 0.444 331 D N -1.577 118.796 120.400 -0.046 0.000 2.349 331 D HA 0.177 4.842 4.640 0.042 0.000 0.224 331 D C 1.151 177.418 176.300 -0.057 0.000 1.029 331 D CA 0.998 54.974 54.000 -0.039 0.000 0.879 331 D CB -0.687 40.094 40.800 -0.032 0.000 0.906 331 D HN 0.870 nan 8.370 nan 0.000 0.528 332 G N 0.241 108.977 108.800 -0.107 0.000 2.147 332 G HA2 -0.265 3.720 3.960 0.042 0.000 0.244 332 G HA3 -0.265 3.720 3.960 0.042 0.000 0.244 332 G C 0.107 174.854 174.900 -0.256 0.000 1.005 332 G CA 0.384 45.380 45.100 -0.173 0.000 0.713 332 G HN 0.621 nan 8.290 nan 0.000 0.515 333 S N -0.220 115.349 115.700 -0.219 0.000 2.475 333 S HA 0.712 5.207 4.470 0.042 0.000 0.281 333 S C 0.072 174.539 174.600 -0.221 0.000 1.198 333 S CA -0.595 57.521 58.200 -0.140 0.000 1.063 333 S CB 0.423 63.589 63.200 -0.056 0.000 0.972 333 S HN 0.303 nan 8.310 nan 0.000 0.486 334 Y N 2.490 122.815 120.300 0.042 0.000 2.387 334 Y HA 0.544 5.120 4.550 0.043 0.000 0.330 334 Y C 1.088 177.005 175.900 0.029 0.000 1.133 334 Y CA -0.440 57.692 58.100 0.053 0.000 1.152 334 Y CB 1.969 40.475 38.460 0.076 0.000 1.215 334 Y HN 0.736 nan 8.280 nan 0.000 0.466 335 T N -1.414 113.260 114.554 0.199 0.000 2.883 335 T HA 0.598 4.973 4.350 0.042 0.000 0.301 335 T C -0.966 173.805 174.700 0.119 0.000 1.158 335 T CA -1.123 61.043 62.100 0.109 0.000 1.007 335 T CB 0.947 69.853 68.868 0.063 0.000 1.186 335 T HN 0.582 nan 8.240 nan 0.000 0.499 336 V N 0.284 120.238 119.914 0.067 0.000 2.465 336 V HA 0.530 4.675 4.120 0.042 0.000 0.279 336 V C -0.154 175.989 176.094 0.081 0.000 1.045 336 V CA -0.938 61.408 62.300 0.077 0.000 0.938 336 V CB 0.657 32.474 31.823 -0.009 0.000 0.986 336 V HN 0.850 nan 8.190 nan 0.000 0.467 337 N N 4.390 123.172 118.700 0.135 0.000 2.402 337 N HA 0.135 4.900 4.740 0.042 0.000 0.252 337 N C 0.970 176.586 175.510 0.176 0.000 1.118 337 N CA -0.014 53.118 53.050 0.135 0.000 0.945 337 N CB 1.302 39.875 38.487 0.143 0.000 1.147 337 N HN 0.763 nan 8.380 nan 0.000 0.495 338 E N 1.711 121.994 120.200 0.137 0.000 2.331 338 E HA -0.183 4.192 4.350 0.042 0.000 0.199 338 E C 0.449 177.207 176.600 0.262 0.000 1.008 338 E CA 1.104 57.621 56.400 0.196 0.000 0.843 338 E CB 0.171 29.951 29.700 0.134 0.000 0.761 338 E HN 0.559 nan 8.360 nan 0.000 0.507 339 N N 0.460 119.271 118.700 0.186 0.000 2.305 339 N HA -0.035 4.730 4.740 0.042 0.000 0.179 339 N C 1.635 177.237 175.510 0.152 0.000 1.019 339 N CA 0.495 53.636 53.050 0.153 0.000 0.869 339 N CB 0.120 38.670 38.487 0.105 0.000 1.000 339 N HN -0.032 nan 8.380 nan 0.000 0.431 340 K N 0.176 120.671 120.400 0.159 0.000 2.057 340 K HA -0.092 4.253 4.320 0.042 0.000 0.206 340 K C 1.628 178.324 176.600 0.160 0.000 1.050 340 K CA 0.894 57.262 56.287 0.134 0.000 0.935 340 K CB -0.214 32.366 32.500 0.132 0.000 0.715 340 K HN 0.126 nan 8.250 nan 0.000 0.439 341 F N 2.592 122.600 119.950 0.097 0.000 2.134 341 F HA -0.235 4.315 4.527 0.039 0.000 0.299 341 F C 1.878 177.754 175.800 0.127 0.000 1.097 341 F CA 1.645 59.707 58.000 0.104 0.000 1.264 341 F CB -0.478 38.550 39.000 0.047 0.000 1.001 341 F HN 0.019 nan 8.300 nan 0.000 0.479 342 N N 0.068 118.845 118.700 0.127 0.000 2.272 342 N HA -0.187 4.578 4.740 0.042 0.000 0.185 342 N C 1.592 177.132 175.510 0.049 0.000 1.014 342 N CA 1.572 54.694 53.050 0.120 0.000 0.870 342 N CB -0.135 38.468 38.487 0.193 0.000 0.975 342 N HN 0.325 nan 8.380 nan 0.000 0.433 343 E N -0.106 120.104 120.200 0.018 0.000 2.140 343 E HA -0.005 4.370 4.350 0.042 0.000 0.191 343 E C 1.920 178.480 176.600 -0.066 0.000 0.973 343 E CA 0.258 56.656 56.400 -0.003 0.000 0.829 343 E CB -0.096 29.613 29.700 0.016 0.000 0.781 343 E HN 0.403 nan 8.360 nan 0.000 0.466 344 I N 0.743 121.247 120.570 -0.111 0.000 2.226 344 I HA -0.266 3.929 4.170 0.042 0.000 0.245 344 I C 2.395 178.364 176.117 -0.247 0.000 1.100 344 I CA 1.138 62.331 61.300 -0.177 0.000 1.374 344 I CB -1.194 36.751 38.000 -0.093 0.000 1.057 344 I HN 0.091 nan 8.210 nan 0.000 0.413 345 Y N 2.112 122.145 120.300 -0.444 0.000 2.097 345 Y HA -0.311 4.262 4.550 0.038 0.000 0.282 345 Y C 2.830 178.659 175.900 -0.118 0.000 1.152 345 Y CA 2.430 60.322 58.100 -0.346 0.000 1.136 345 Y CB -0.329 37.889 38.460 -0.402 0.000 0.975 345 Y HN 0.062 nan 8.280 nan 0.000 0.498 346 K N 0.621 121.031 120.400 0.017 0.000 2.074 346 K HA -0.299 4.046 4.320 0.042 0.000 0.209 346 K C 2.361 178.862 176.600 -0.165 0.000 1.048 346 K CA 2.101 58.370 56.287 -0.031 0.000 0.926 346 K CB -0.325 32.180 32.500 0.008 0.000 0.713 346 K HN 0.342 nan 8.250 nan 0.000 0.444 347 K N 0.815 121.100 120.400 -0.192 0.000 2.032 347 K HA -0.153 4.192 4.320 0.042 0.000 0.209 347 K C 2.204 178.639 176.600 -0.275 0.000 1.048 347 K CA 1.514 57.659 56.287 -0.237 0.000 0.927 347 K CB -0.181 32.232 32.500 -0.144 0.000 0.712 347 K HN 0.189 nan 8.250 nan 0.000 0.441 348 L N 0.009 121.018 121.223 -0.357 0.000 2.081 348 L HA -0.215 4.150 4.340 0.042 0.000 0.212 348 L C 1.570 178.156 176.870 -0.474 0.000 1.080 348 L CA 1.412 55.980 54.840 -0.453 0.000 0.754 348 L CB -0.292 41.263 42.059 -0.840 0.000 0.893 348 L HN 0.293 nan 8.230 nan 0.000 0.433 349 Y N -1.615 118.583 120.300 -0.170 0.000 2.524 349 Y HA 0.045 4.617 4.550 0.038 0.000 0.266 349 Y C 2.398 178.213 175.900 -0.141 0.000 1.180 349 Y CA 0.196 58.223 58.100 -0.121 0.000 1.244 349 Y CB -0.290 37.998 38.460 -0.286 0.000 1.125 349 Y HN 0.155 nan 8.280 nan 0.000 0.524 350 S N -1.123 114.440 115.700 -0.229 0.000 2.496 350 S HA 0.029 4.524 4.470 0.042 0.000 0.224 350 S C 0.111 174.464 174.600 -0.413 0.000 0.996 350 S CA 0.019 57.995 58.200 -0.373 0.000 0.927 350 S CB -0.608 62.242 63.200 -0.584 0.000 0.774 350 S HN 0.108 nan 8.310 nan 0.000 0.524 351 F N 3.503 123.444 119.950 -0.014 0.000 2.371 351 F HA 0.548 5.099 4.527 0.040 0.000 0.363 351 F C 0.792 176.583 175.800 -0.015 0.000 1.122 351 F CA -0.594 57.389 58.000 -0.027 0.000 1.129 351 F CB 1.035 39.998 39.000 -0.062 0.000 1.173 351 F HN 0.092 nan 8.300 nan 0.000 0.489 352 T N -1.347 113.275 114.554 0.113 0.000 2.906 352 T HA 0.324 4.699 4.350 0.042 0.000 0.295 352 T C 0.715 175.387 174.700 -0.048 0.000 1.061 352 T CA -0.814 61.300 62.100 0.023 0.000 1.000 352 T CB 1.955 70.803 68.868 -0.033 0.000 1.103 352 T HN 0.617 nan 8.240 nan 0.000 0.486 353 E N 1.083 121.202 120.200 -0.134 0.000 2.070 353 E HA -0.155 4.220 4.350 0.042 0.000 0.197 353 E C 1.984 178.450 176.600 -0.223 0.000 1.004 353 E CA 1.719 58.012 56.400 -0.178 0.000 0.805 353 E CB -0.147 29.411 29.700 -0.238 0.000 0.744 353 E HN 0.680 nan 8.360 nan 0.000 0.451 354 S N 0.283 115.746 115.700 -0.396 0.000 2.368 354 S HA -0.186 4.309 4.470 0.042 0.000 0.225 354 S C 1.592 176.098 174.600 -0.157 0.000 1.030 354 S CA 1.429 59.419 58.200 -0.349 0.000 0.999 354 S CB -0.274 62.645 63.200 -0.467 0.000 0.844 354 S HN 0.360 nan 8.310 nan 0.000 0.459 355 D N 1.094 121.427 120.400 -0.111 0.000 2.117 355 D HA -0.020 4.645 4.640 0.042 0.000 0.198 355 D C 1.872 178.182 176.300 0.016 0.000 0.982 355 D CA 0.864 54.837 54.000 -0.045 0.000 0.828 355 D CB -0.149 40.630 40.800 -0.035 0.000 0.967 355 D HN 0.267 nan 8.370 nan 0.000 0.464 356 L N 0.086 121.345 121.223 0.061 0.000 2.056 356 L HA -0.089 4.276 4.340 0.042 0.000 0.207 356 L C 2.624 179.650 176.870 0.259 0.000 1.078 356 L CA 1.080 56.039 54.840 0.199 0.000 0.749 356 L CB -0.610 41.569 42.059 0.200 0.000 0.901 356 L HN 0.090 nan 8.230 nan 0.000 0.433 357 A N 0.492 123.375 122.820 0.104 0.000 1.908 357 A HA -0.255 4.090 4.320 0.042 0.000 0.218 357 A C 2.008 179.651 177.584 0.099 0.000 1.181 357 A CA 2.233 54.324 52.037 0.091 0.000 0.627 357 A CB -0.876 18.124 19.000 0.000 0.000 0.818 357 A HN 0.542 nan 8.150 nan 0.000 0.445 358 N N -0.409 118.314 118.700 0.040 0.000 2.084 358 N HA -0.161 4.604 4.740 0.042 0.000 0.190 358 N C 1.678 177.200 175.510 0.021 0.000 1.030 358 N CA 1.455 54.515 53.050 0.016 0.000 0.849 358 N CB -0.195 38.283 38.487 -0.015 0.000 1.012 358 N HN 0.473 nan 8.380 nan 0.000 0.423 359 K N 0.150 120.559 120.400 0.014 0.000 2.209 359 K HA -0.082 4.263 4.320 0.042 0.000 0.204 359 K C 0.899 177.412 176.600 -0.145 0.000 1.048 359 K CA 0.887 57.129 56.287 -0.076 0.000 0.940 359 K CB -0.080 32.348 32.500 -0.120 0.000 0.729 359 K HN 0.185 nan 8.250 nan 0.000 0.451 360 F N 1.199 121.136 119.950 -0.022 0.000 2.765 360 F HA 0.125 4.676 4.527 0.042 0.000 0.302 360 F C 0.051 175.841 175.800 -0.017 0.000 1.111 360 F CA 0.086 58.072 58.000 -0.022 0.000 1.359 360 F CB 0.063 39.051 39.000 -0.020 0.000 1.097 360 F HN -0.151 nan 8.300 nan 0.000 0.577 361 K N 0.575 121.045 120.400 0.118 0.000 3.148 361 K HA -0.159 4.186 4.320 0.042 0.000 0.267 361 K C -0.879 175.780 176.600 0.098 0.000 0.996 361 K CA 0.028 56.359 56.287 0.074 0.000 0.737 361 K CB -1.762 30.765 32.500 0.045 0.000 1.308 361 K HN 0.025 nan 8.250 nan 0.000 0.470 362 V N 1.048 121.029 119.914 0.112 0.000 2.555 362 V HA 0.203 4.348 4.120 0.042 0.000 0.302 362 V C 0.204 176.340 176.094 0.070 0.000 1.038 362 V CA -0.895 61.469 62.300 0.107 0.000 0.887 362 V CB 1.868 33.758 31.823 0.112 0.000 0.991 362 V HN 0.180 nan 8.190 nan 0.000 0.434 363 K N 3.133 123.572 120.400 0.064 0.000 2.412 363 K HA 0.333 4.678 4.320 0.042 0.000 0.281 363 K C -0.666 176.023 176.600 0.149 0.000 1.027 363 K CA 0.351 56.652 56.287 0.023 0.000 0.989 363 K CB 0.403 32.799 32.500 -0.174 0.000 0.935 363 K HN 0.788 nan 8.250 nan 0.000 0.475 364 C N 5.165 124.496 119.300 0.051 0.000 2.802 364 C HA 0.625 5.110 4.460 0.042 0.000 0.307 364 C C -0.670 174.154 174.990 -0.276 0.000 1.222 364 C CA -1.043 57.899 59.018 -0.127 0.000 1.580 364 C CB 0.958 28.646 27.740 -0.086 0.000 2.119 364 C HN 1.099 nan 8.230 nan 0.000 0.479 365 R N 3.543 123.673 120.500 -0.616 0.000 2.738 365 R HA 0.136 4.501 4.340 0.042 0.000 0.268 365 R C 0.858 177.183 176.300 0.042 0.000 1.062 365 R CA -0.095 55.771 56.100 -0.389 0.000 1.158 365 R CB 0.360 30.384 30.300 -0.461 0.000 1.046 365 R HN 0.835 nan 8.270 nan 0.000 0.493 366 N N 0.210 118.962 118.700 0.088 0.000 2.207 366 N HA -0.084 4.681 4.740 0.042 0.000 0.182 366 N C -0.264 175.401 175.510 0.258 0.000 1.020 366 N CA 1.594 54.730 53.050 0.144 0.000 0.858 366 N CB 0.184 38.733 38.487 0.104 0.000 0.991 366 N HN 0.804 nan 8.380 nan 0.000 0.427 367 T N -3.189 111.469 114.554 0.175 0.000 2.916 367 T HA 0.222 4.597 4.350 0.042 0.000 0.292 367 T C 0.743 175.276 174.700 -0.279 0.000 1.055 367 T CA -0.788 61.403 62.100 0.151 0.000 1.009 367 T CB 1.441 70.381 68.868 0.121 0.000 1.118 367 T HN 0.112 nan 8.240 nan 0.000 0.497 368 Y N 1.774 121.717 120.300 -0.595 0.000 2.049 368 Y HA 0.129 4.705 4.550 0.043 0.000 0.277 368 Y C 0.647 176.305 175.900 -0.403 0.000 1.143 368 Y CA 0.991 58.495 58.100 -0.993 0.000 1.115 368 Y CB -0.136 37.954 38.460 -0.616 0.000 0.975 368 Y HN 0.634 nan 8.280 nan 0.000 0.487 369 F N 3.448 123.214 119.950 -0.307 0.000 2.404 369 F HA 0.378 4.932 4.527 0.046 0.000 0.359 369 F C -0.127 175.577 175.800 -0.159 0.000 1.134 369 F CA -1.834 56.015 58.000 -0.252 0.000 1.160 369 F CB -0.646 38.372 39.000 0.030 0.000 1.186 369 F HN 0.120 nan 8.300 nan 0.000 0.526 370 I N 1.777 122.159 120.570 -0.314 0.000 3.279 370 I HA 0.571 4.766 4.170 0.042 0.000 0.315 370 I C -1.326 174.702 176.117 -0.148 0.000 1.187 370 I CA -1.568 59.574 61.300 -0.264 0.000 0.953 370 I CB 1.881 39.799 38.000 -0.137 0.000 1.279 370 I HN 0.221 nan 8.210 nan 0.000 0.465 371 K N 2.166 122.499 120.400 -0.112 0.000 2.234 371 K HA 0.511 4.856 4.320 0.042 0.000 0.282 371 K C -1.607 175.006 176.600 0.021 0.000 1.039 371 K CA -0.024 56.194 56.287 -0.115 0.000 0.928 371 K CB 0.454 32.876 32.500 -0.131 0.000 1.039 371 K HN 0.640 nan 8.250 nan 0.000 0.470 372 Y N -0.335 119.870 120.300 -0.158 0.000 2.588 372 Y HA 0.591 5.165 4.550 0.041 0.000 0.343 372 Y C -0.469 175.294 175.900 -0.227 0.000 1.065 372 Y CA -1.136 56.871 58.100 -0.155 0.000 1.038 372 Y CB 1.171 39.497 38.460 -0.223 0.000 1.297 372 Y HN 0.604 nan 8.280 nan 0.000 0.467 373 E N 0.673 120.782 120.200 -0.151 0.000 2.450 373 E HA 0.627 5.002 4.350 0.042 0.000 0.248 373 E C -1.734 174.636 176.600 -0.383 0.000 0.930 373 E CA -1.058 55.206 56.400 -0.226 0.000 0.854 373 E CB 1.839 31.495 29.700 -0.073 0.000 1.355 373 E HN 0.481 nan 8.360 nan 0.000 0.402 374 F N 0.357 120.267 119.950 -0.065 0.000 2.577 374 F HA 0.567 5.118 4.527 0.040 0.000 0.318 374 F C -0.804 174.940 175.800 -0.093 0.000 1.065 374 F CA -0.819 57.068 58.000 -0.188 0.000 0.929 374 F CB 1.604 40.170 39.000 -0.723 0.000 1.237 374 F HN 0.136 nan 8.300 nan 0.000 0.468 375 L N 2.174 123.501 121.223 0.174 0.000 2.505 375 L HA 0.492 4.857 4.340 0.042 0.000 0.259 375 L C -1.013 175.948 176.870 0.152 0.000 0.952 375 L CA -0.784 54.136 54.840 0.132 0.000 0.840 375 L CB 1.799 43.868 42.059 0.016 0.000 1.358 375 L HN 0.503 nan 8.230 nan 0.000 0.409 376 K N 2.357 122.799 120.400 0.070 0.000 2.451 376 K HA 0.411 4.756 4.320 0.042 0.000 0.280 376 K C -1.133 175.343 176.600 -0.206 0.000 1.020 376 K CA -0.004 56.099 56.287 -0.305 0.000 1.008 376 K CB 0.635 32.967 32.500 -0.281 0.000 0.917 376 K HN 0.406 nan 8.250 nan 0.000 0.478 377 V N 8.069 127.831 119.914 -0.253 0.000 2.546 377 V HA 0.274 4.419 4.120 0.042 0.000 0.284 377 V C -1.581 174.470 176.094 -0.073 0.000 1.050 377 V CA -1.482 60.762 62.300 -0.094 0.000 0.981 377 V CB 0.776 32.563 31.823 -0.060 0.000 0.990 377 V HN 0.954 nan 8.190 nan 0.000 0.474 378 P HA 0.034 nan 4.420 nan 0.000 0.275 378 P C -0.334 176.978 177.300 0.020 0.000 1.270 378 P CA -0.599 62.519 63.100 0.029 0.000 0.791 378 P CB 0.435 32.193 31.700 0.097 0.000 1.089 379 N N 0.464 119.177 118.700 0.022 0.000 2.399 379 N HA -0.009 4.756 4.740 0.042 0.000 0.284 379 N C 1.171 176.681 175.510 0.000 0.000 1.283 379 N CA 0.258 53.313 53.050 0.009 0.000 0.972 379 N CB -0.705 37.796 38.487 0.024 0.000 1.328 379 N HN 0.299 nan 8.380 nan 0.000 0.486 380 L N 3.011 124.188 121.223 -0.076 0.000 2.275 380 L HA -0.126 4.239 4.340 0.042 0.000 0.215 380 L C 1.771 178.630 176.870 -0.018 0.000 1.119 380 L CA 0.751 55.477 54.840 -0.190 0.000 0.790 380 L CB -0.091 41.742 42.059 -0.377 0.000 0.919 380 L HN 0.555 nan 8.230 nan 0.000 0.443 381 L N -0.893 120.337 121.223 0.012 0.000 2.395 381 L HA -0.044 4.321 4.340 0.042 0.000 0.218 381 L C 0.730 177.632 176.870 0.053 0.000 1.130 381 L CA 0.147 55.011 54.840 0.042 0.000 0.826 381 L CB -0.275 41.803 42.059 0.032 0.000 0.941 381 L HN 0.144 nan 8.230 nan 0.000 0.451 382 D N 0.485 120.918 120.400 0.056 0.000 2.352 382 D HA -0.020 4.645 4.640 0.042 0.000 0.245 382 D C 0.525 176.870 176.300 0.075 0.000 1.224 382 D CA -0.037 53.998 54.000 0.059 0.000 0.879 382 D CB 0.959 41.793 40.800 0.056 0.000 1.057 382 D HN -0.008 nan 8.370 nan 0.000 0.491 383 D N 2.453 122.887 120.400 0.057 0.000 2.384 383 D HA -0.152 4.513 4.640 0.042 0.000 0.222 383 D C 1.175 177.505 176.300 0.050 0.000 0.976 383 D CA 0.561 54.589 54.000 0.048 0.000 0.915 383 D CB 0.146 40.962 40.800 0.026 0.000 0.896 383 D HN 0.572 nan 8.370 nan 0.000 0.523 384 D N -0.610 119.824 120.400 0.057 0.000 2.269 384 D HA -0.014 4.651 4.640 0.042 0.000 0.208 384 D C 1.698 178.049 176.300 0.085 0.000 0.963 384 D CA 0.708 54.743 54.000 0.057 0.000 0.864 384 D CB 0.244 41.074 40.800 0.050 0.000 0.936 384 D HN 0.194 nan 8.370 nan 0.000 0.505 385 I N -1.960 118.681 120.570 0.118 0.000 3.971 385 I HA 0.148 4.343 4.170 0.042 0.000 0.303 385 I C -0.442 175.828 176.117 0.256 0.000 1.233 385 I CA -0.226 61.191 61.300 0.195 0.000 1.346 385 I CB 0.701 38.828 38.000 0.212 0.000 1.273 385 I HN -0.130 nan 8.210 nan 0.000 0.448 386 Y N 1.897 122.187 120.300 -0.017 0.000 2.396 386 Y HA 0.435 5.010 4.550 0.042 0.000 0.332 386 Y C -0.261 175.580 175.900 -0.098 0.000 1.034 386 Y CA -0.958 57.054 58.100 -0.146 0.000 1.057 386 Y CB 1.576 39.836 38.460 -0.332 0.000 1.220 386 Y HN -0.014 nan 8.280 nan 0.000 0.440 387 T N 0.869 115.203 114.554 -0.367 0.000 2.930 387 T HA 0.421 4.796 4.350 0.042 0.000 0.290 387 T C 0.499 174.985 174.700 -0.358 0.000 1.052 387 T CA -0.627 61.333 62.100 -0.233 0.000 1.017 387 T CB 1.375 70.160 68.868 -0.138 0.000 1.137 387 T HN 0.390 nan 8.240 nan 0.000 0.511 388 V N 1.638 121.457 119.914 -0.158 0.000 2.295 388 V HA -0.167 3.978 4.120 0.042 0.000 0.246 388 V C 3.087 179.118 176.094 -0.105 0.000 1.049 388 V CA 2.666 64.901 62.300 -0.109 0.000 1.024 388 V CB -1.050 30.756 31.823 -0.029 0.000 0.648 388 V HN 1.095 nan 8.190 nan 0.000 0.447 389 S N -0.215 115.435 115.700 -0.083 0.000 2.387 389 S HA -0.118 4.377 4.470 0.042 0.000 0.226 389 S C 1.570 176.137 174.600 -0.055 0.000 1.026 389 S CA 1.389 59.563 58.200 -0.044 0.000 0.972 389 S CB -0.223 62.956 63.200 -0.036 0.000 0.814 389 S HN 0.755 nan 8.310 nan 0.000 0.477 390 E N 0.684 120.807 120.200 -0.130 0.000 2.562 390 E HA 0.357 4.732 4.350 0.042 0.000 0.214 390 E C 1.259 177.723 176.600 -0.227 0.000 0.979 390 E CA 0.031 56.361 56.400 -0.116 0.000 1.002 390 E CB 0.746 30.404 29.700 -0.069 0.000 1.048 390 E HN 0.569 nan 8.360 nan 0.000 0.488 391 G N 1.856 110.319 108.800 -0.561 0.000 2.596 391 G HA2 -0.377 3.608 3.960 0.042 0.000 0.295 391 G HA3 -0.377 3.608 3.960 0.042 0.000 0.295 391 G C 0.453 174.988 174.900 -0.608 0.000 1.240 391 G CA 0.468 44.907 45.100 -1.102 0.000 0.985 391 G HN 0.224 nan 8.290 nan 0.000 0.555 392 F N 1.789 121.728 119.950 -0.020 0.000 2.407 392 F HA 0.148 4.700 4.527 0.041 0.000 0.299 392 F C 2.098 177.925 175.800 0.045 0.000 1.097 392 F CA 1.105 59.179 58.000 0.124 0.000 1.422 392 F CB -0.051 39.059 39.000 0.184 0.000 1.067 392 F HN 0.171 nan 8.300 nan 0.000 0.539 393 N N 1.573 120.382 118.700 0.182 0.000 3.259 393 N HA 0.126 4.891 4.740 0.042 0.000 0.308 393 N C -0.148 175.396 175.510 0.057 0.000 1.334 393 N CA 0.160 53.281 53.050 0.118 0.000 1.202 393 N CB -0.248 38.303 38.487 0.107 0.000 1.485 393 N HN 0.195 nan 8.380 nan 0.000 0.549 394 I N 0.142 120.745 120.570 0.054 0.000 2.588 394 I HA 0.042 4.237 4.170 0.042 0.000 0.283 394 I C 1.659 177.793 176.117 0.030 0.000 1.119 394 I CA 0.297 61.612 61.300 0.025 0.000 1.419 394 I CB 0.338 38.355 38.000 0.029 0.000 1.394 394 I HN 0.349 nan 8.210 nan 0.000 0.562 395 G N 5.487 114.297 108.800 0.017 0.000 2.651 395 G HA2 -0.426 3.559 3.960 0.042 0.000 0.315 395 G HA3 -0.426 3.559 3.960 0.042 0.000 0.315 395 G C 0.963 175.876 174.900 0.022 0.000 1.258 395 G CA 0.735 45.845 45.100 0.016 0.000 1.002 395 G HN 0.788 nan 8.290 nan 0.000 0.551 396 N N 0.444 119.158 118.700 0.023 0.000 2.520 396 N HA 0.016 4.781 4.740 0.042 0.000 0.185 396 N C 2.434 177.964 175.510 0.034 0.000 1.068 396 N CA 1.068 54.133 53.050 0.024 0.000 0.911 396 N CB -0.186 38.313 38.487 0.020 0.000 0.961 396 N HN 0.554 nan 8.380 nan 0.000 0.446 397 L N 0.495 121.744 121.223 0.043 0.000 2.362 397 L HA -0.079 4.286 4.340 0.042 0.000 0.219 397 L C 2.455 179.366 176.870 0.069 0.000 1.134 397 L CA 0.495 55.370 54.840 0.059 0.000 0.807 397 L CB -0.305 41.799 42.059 0.074 0.000 0.927 397 L HN 0.170 nan 8.230 nan 0.000 0.447 398 A N -0.346 122.506 122.820 0.054 0.000 1.972 398 A HA -0.058 4.287 4.320 0.042 0.000 0.219 398 A C 1.228 178.842 177.584 0.050 0.000 1.169 398 A CA 0.407 52.475 52.037 0.052 0.000 0.635 398 A CB -0.517 18.503 19.000 0.034 0.000 0.810 398 A HN 0.117 nan 8.150 nan 0.000 0.446 399 V N 2.160 122.101 119.914 0.044 0.000 2.509 399 V HA -0.035 4.110 4.120 0.042 0.000 0.297 399 V C 0.382 176.511 176.094 0.058 0.000 1.014 399 V CA 0.638 62.962 62.300 0.041 0.000 1.127 399 V CB -0.679 31.164 31.823 0.034 0.000 0.925 399 V HN 0.726 nan 8.190 nan 0.000 0.480 400 N N 4.019 122.750 118.700 0.052 0.000 2.681 400 N HA -0.225 4.540 4.740 0.042 0.000 0.250 400 N C 0.485 176.056 175.510 0.102 0.000 1.133 400 N CA 1.087 54.178 53.050 0.069 0.000 0.732 400 N CB -1.171 37.370 38.487 0.090 0.000 1.107 400 N HN 0.935 nan 8.380 nan 0.000 0.559 401 N N -1.166 117.584 118.700 0.084 0.000 2.716 401 N HA -0.248 4.517 4.740 0.042 0.000 0.250 401 N C 1.088 176.733 175.510 0.225 0.000 1.033 401 N CA 1.177 54.296 53.050 0.116 0.000 0.727 401 N CB -0.718 37.784 38.487 0.025 0.000 0.950 401 N HN 0.630 nan 8.380 nan 0.000 0.541 402 R N 0.647 121.247 120.500 0.167 0.000 2.193 402 R HA -0.085 4.280 4.340 0.042 0.000 0.229 402 R C 2.183 178.543 176.300 0.099 0.000 1.110 402 R CA 1.649 57.828 56.100 0.133 0.000 0.988 402 R CB -0.413 29.930 30.300 0.071 0.000 0.871 402 R HN 0.371 nan 8.270 nan 0.000 0.458 403 G N -0.067 108.806 108.800 0.122 0.000 2.448 403 G HA2 -0.258 3.727 3.960 0.042 0.000 0.219 403 G HA3 -0.258 3.727 3.960 0.042 0.000 0.219 403 G C 1.079 176.021 174.900 0.069 0.000 1.127 403 G CA 0.429 45.604 45.100 0.126 0.000 0.766 403 G HN 0.432 nan 8.290 nan 0.000 0.552 404 Q N -0.295 119.584 119.800 0.132 0.000 2.356 404 Q HA 0.194 4.559 4.340 0.042 0.000 0.205 404 Q C 0.869 176.874 176.000 0.008 0.000 0.901 404 Q CA -0.260 55.590 55.803 0.079 0.000 0.938 404 Q CB 0.635 29.532 28.738 0.266 0.000 1.081 404 Q HN 0.298 nan 8.270 nan 0.000 0.517 405 S N 0.855 116.500 115.700 -0.092 0.000 2.443 405 S HA 0.136 4.631 4.470 0.042 0.000 0.284 405 S C 1.197 175.573 174.600 -0.373 0.000 1.206 405 S CA -0.311 57.569 58.200 -0.533 0.000 1.074 405 S CB 0.106 63.032 63.200 -0.456 0.000 0.963 405 S HN 0.256 nan 8.310 nan 0.000 0.501 406 I N 4.984 125.310 120.570 -0.407 0.000 2.248 406 I HA -0.265 3.930 4.170 0.042 0.000 0.248 406 I C 2.313 178.296 176.117 -0.223 0.000 1.107 406 I CA 1.537 62.666 61.300 -0.286 0.000 1.373 406 I CB -0.346 37.497 38.000 -0.261 0.000 1.055 406 I HN 0.713 nan 8.210 nan 0.000 0.418 407 K N 0.856 121.111 120.400 -0.240 0.000 2.323 407 K HA 0.066 4.411 4.320 0.042 0.000 0.197 407 K C 1.732 178.247 176.600 -0.142 0.000 1.043 407 K CA 0.695 56.879 56.287 -0.172 0.000 0.997 407 K CB 0.036 32.437 32.500 -0.166 0.000 0.807 407 K HN 0.310 nan 8.250 nan 0.000 0.497 408 L N 0.657 121.784 121.223 -0.161 0.000 2.590 408 L HA 0.151 4.516 4.340 0.042 0.000 0.227 408 L C 0.354 177.177 176.870 -0.079 0.000 1.099 408 L CA -0.253 54.523 54.840 -0.108 0.000 0.872 408 L CB 0.153 42.151 42.059 -0.100 0.000 1.088 408 L HN 0.188 nan 8.230 nan 0.000 0.479 409 N N 0.539 119.181 118.700 -0.098 0.000 2.546 409 N HA 0.195 4.960 4.740 0.042 0.000 0.238 409 N C -1.986 173.484 175.510 -0.068 0.000 0.984 409 N CA -2.063 50.947 53.050 -0.066 0.000 0.935 409 N CB 1.661 40.103 38.487 -0.075 0.000 1.122 409 N HN -0.214 nan 8.380 nan 0.000 0.510 410 P HA -0.203 nan 4.420 nan 0.000 0.216 410 P C 1.002 178.284 177.300 -0.030 0.000 1.157 410 P CA 1.493 64.572 63.100 -0.035 0.000 0.880 410 P CB 0.364 32.054 31.700 -0.018 0.000 0.791 411 K N -0.568 119.827 120.400 -0.009 0.000 2.173 411 K HA -0.126 4.219 4.320 0.042 0.000 0.207 411 K C 0.939 177.529 176.600 -0.016 0.000 1.046 411 K CA 0.947 57.242 56.287 0.013 0.000 0.929 411 K CB -1.080 31.459 32.500 0.065 0.000 0.720 411 K HN 0.338 nan 8.250 nan 0.000 0.453 412 I N 3.116 123.641 120.570 -0.075 0.000 2.291 412 I HA 0.175 4.370 4.170 0.042 0.000 0.292 412 I C 0.627 176.685 176.117 -0.098 0.000 1.064 412 I CA -0.577 60.647 61.300 -0.126 0.000 1.269 412 I CB 0.204 38.059 38.000 -0.242 0.000 1.418 412 I HN -0.032 nan 8.210 nan 0.000 0.485 413 I N 3.345 123.873 120.570 -0.070 0.000 3.100 413 I HA 0.855 5.050 4.170 0.042 0.000 0.312 413 I C -0.830 175.255 176.117 -0.054 0.000 1.063 413 I CA -0.576 60.690 61.300 -0.057 0.000 1.031 413 I CB 2.058 40.037 38.000 -0.036 0.000 1.243 413 I HN 0.592 nan 8.210 nan 0.000 0.483 414 D N 0.084 120.459 120.400 -0.041 0.000 3.235 414 D HA 0.297 4.962 4.640 0.042 0.000 0.360 414 D C -1.005 175.282 176.300 -0.022 0.000 1.465 414 D CA -0.499 53.483 54.000 -0.029 0.000 0.874 414 D CB 0.509 41.288 40.800 -0.034 0.000 1.465 414 D HN 0.758 nan 8.370 nan 0.000 0.533 415 S N 0.000 115.692 115.700 -0.013 0.000 2.498 415 S HA 0.000 4.495 4.470 0.042 0.000 0.327 415 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 415 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 415 S HN 0.000 nan 8.310 nan 0.000 0.517