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 1xwq_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFNNNPSSVG AYSSGTYRNL AQEMGKTNIQ QKVNSTFDNM FGYNNTQQLY DATA SEQUENCE YPYTENGVYK AHYIKAINPD EGDDIRTQGQ SWGMTAAVML NKQEEFDNLW DATA SEQUENCE RFAKAYQKNP DNHPDAKKQG VYAWKLKLNQ NGFVYKVDEG PAPDGEEYFA DATA SEQUENCE FALLNASARW GNSGEFNYYN DAITMLNTIK NKLMENQIIR FSPYIDNLTD DATA SEQUENCE PSYHIPAFYD YFANNVTNQA DKNYWRQVAT KSRTLLKNHF TKVSGSPHWN DATA SEQUENCE LPTFLSRLDG SPVIGYIFNG QANPGQWYEF DAWRVIMNVG LDAHLMGAQA DATA SEQUENCE WHKSAVNKAL GFLSYAKTNN SKNcYEQVYS YGGAQNRGcA GEGQKAANAV DATA SEQUENCE ALLASTNAGQ ANEFFNEFWS LSQPTGDYRY YNGSLYMLAM LHVSGNFKFY DATA SEQUENCE NNTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 2 F N 2.150 122.024 119.950 -0.127 0.000 2.578 2 F HA 0.332 5.366 4.527 0.844 0.000 0.381 2 F C 0.700 176.430 175.800 -0.116 0.000 1.069 2 F CA 0.131 58.046 58.000 -0.141 0.000 1.231 2 F CB 0.465 39.391 39.000 -0.123 0.000 1.086 2 F HN 0.597 nan 8.300 nan 0.000 0.564 3 N N 5.656 123.871 118.700 -0.809 0.000 2.415 3 N HA -0.018 5.223 4.740 0.834 0.000 0.250 3 N C 0.413 175.229 175.510 -1.155 0.000 1.127 3 N CA -0.146 52.459 53.050 -0.741 0.000 0.945 3 N CB -0.217 37.972 38.487 -0.496 0.000 1.196 3 N HN 0.684 nan 8.380 nan 0.000 0.499 4 N N 2.151 120.435 118.700 -0.693 0.000 2.370 4 N HA -0.044 5.196 4.740 0.834 0.000 0.198 4 N C -0.517 174.854 175.510 -0.232 0.000 1.156 4 N CA 0.005 52.822 53.050 -0.388 0.000 0.839 4 N CB -0.084 38.412 38.487 0.015 0.000 0.989 4 N HN 0.314 nan 8.380 nan 0.000 0.468 5 N N 1.629 120.167 118.700 -0.271 0.000 2.813 5 N HA 0.276 5.516 4.740 0.834 0.000 0.282 5 N C -2.789 172.598 175.510 -0.204 0.000 1.748 5 N CA -1.628 51.311 53.050 -0.185 0.000 0.860 5 N CB 0.813 39.218 38.487 -0.138 0.000 1.204 5 N HN 0.051 nan 8.380 nan 0.000 0.490 6 P HA 0.009 nan 4.420 nan 0.000 0.265 6 P C 0.057 177.254 177.300 -0.172 0.000 1.193 6 P CA 0.063 63.033 63.100 -0.216 0.000 0.765 6 P CB 0.908 32.474 31.700 -0.223 0.000 0.823 7 S N 1.708 117.315 115.700 -0.155 0.000 2.560 7 S HA 0.044 5.015 4.470 0.834 0.000 0.284 7 S C 1.538 176.058 174.600 -0.133 0.000 1.327 7 S CA 0.077 58.199 58.200 -0.129 0.000 1.055 7 S CB -0.023 63.106 63.200 -0.117 0.000 0.868 7 S HN 0.519 nan 8.310 nan 0.000 0.506 8 S N 3.014 118.651 115.700 -0.104 0.000 2.561 8 S HA 0.100 5.071 4.470 0.834 0.000 0.225 8 S C 0.283 174.836 174.600 -0.078 0.000 0.977 8 S CA -0.227 57.919 58.200 -0.089 0.000 0.926 8 S CB -0.234 62.934 63.200 -0.053 0.000 0.769 8 S HN 0.459 nan 8.310 nan 0.000 0.533 9 V N 2.219 122.081 119.914 -0.087 0.000 2.370 9 V HA 0.668 5.288 4.120 0.834 0.000 0.279 9 V C 1.002 177.024 176.094 -0.120 0.000 1.029 9 V CA -0.526 61.723 62.300 -0.085 0.000 0.870 9 V CB 0.768 32.544 31.823 -0.078 0.000 0.984 9 V HN 0.424 nan 8.190 nan 0.000 0.451 10 G N 2.831 111.558 108.800 -0.122 0.000 2.539 10 G HA2 0.451 4.911 3.960 0.834 0.000 0.258 10 G HA3 0.451 4.911 3.960 0.834 0.000 0.258 10 G C 1.046 175.791 174.900 -0.258 0.000 1.202 10 G CA 0.109 45.100 45.100 -0.182 0.000 0.851 10 G HN 0.982 nan 8.290 nan 0.000 0.556 11 A N 0.570 123.115 122.820 -0.460 0.000 1.978 11 A HA -0.139 4.682 4.320 0.834 0.000 0.220 11 A C 2.024 179.268 177.584 -0.567 0.000 1.170 11 A CA 1.772 53.353 52.037 -0.760 0.000 0.636 11 A CB -0.667 17.391 19.000 -1.571 0.000 0.810 11 A HN 0.769 nan 8.150 nan 0.000 0.448 12 Y N 0.719 120.706 120.300 -0.521 0.000 2.165 12 Y HA -0.155 4.895 4.550 0.834 0.000 0.286 12 Y C 2.870 178.711 175.900 -0.099 0.000 1.155 12 Y CA 1.160 59.122 58.100 -0.231 0.000 1.164 12 Y CB -0.773 37.621 38.460 -0.111 0.000 0.978 12 Y HN 0.345 nan 8.280 nan 0.000 0.513 13 S N -1.078 114.550 115.700 -0.121 0.000 2.348 13 S HA -0.110 4.860 4.470 0.834 0.000 0.219 13 S C 2.258 176.784 174.600 -0.124 0.000 1.033 13 S CA 1.444 59.550 58.200 -0.155 0.000 0.974 13 S CB -0.652 62.483 63.200 -0.109 0.000 0.868 13 S HN 0.639 nan 8.310 nan 0.000 0.459 14 S N -0.274 115.346 115.700 -0.134 0.000 2.470 14 S HA 0.284 5.255 4.470 0.834 0.000 0.225 14 S C 1.693 176.238 174.600 -0.091 0.000 1.006 14 S CA 1.039 59.173 58.200 -0.109 0.000 0.934 14 S CB -0.449 62.680 63.200 -0.119 0.000 0.778 14 S HN 1.225 nan 8.310 nan 0.000 0.517 15 G N 0.635 109.367 108.800 -0.113 0.000 2.162 15 G HA2 -0.236 4.225 3.960 0.834 0.000 0.260 15 G HA3 -0.236 4.225 3.960 0.834 0.000 0.260 15 G C 0.142 175.036 174.900 -0.012 0.000 0.976 15 G CA 0.494 45.579 45.100 -0.024 0.000 0.655 15 G HN 0.640 nan 8.290 nan 0.000 0.533 16 T N 1.158 115.631 114.554 -0.135 0.000 2.762 16 T HA 0.528 5.378 4.350 0.834 0.000 0.303 16 T C -0.512 174.088 174.700 -0.167 0.000 0.977 16 T CA -0.159 61.895 62.100 -0.076 0.000 0.961 16 T CB 0.513 69.337 68.868 -0.074 0.000 0.944 16 T HN 0.232 nan 8.240 nan 0.000 0.481 17 Y N 2.313 122.611 120.300 -0.003 0.000 2.320 17 Y HA 0.394 5.444 4.550 0.833 0.000 0.334 17 Y C 1.243 177.242 175.900 0.165 0.000 1.055 17 Y CA -0.970 57.184 58.100 0.090 0.000 1.143 17 Y CB 0.843 39.326 38.460 0.039 0.000 1.193 17 Y HN 0.373 nan 8.280 nan 0.000 0.477 18 R N 1.915 122.676 120.500 0.436 0.000 2.594 18 R HA 0.076 4.917 4.340 0.834 0.000 0.272 18 R C -0.192 176.142 176.300 0.057 0.000 1.074 18 R CA -0.307 55.836 56.100 0.072 0.000 1.105 18 R CB 0.334 30.510 30.300 -0.207 0.000 1.008 18 R HN 0.518 nan 8.270 nan 0.000 0.472 19 N N 3.305 122.001 118.700 -0.008 0.000 2.707 19 N HA 0.015 5.255 4.740 0.834 0.000 0.235 19 N C 0.371 175.816 175.510 -0.109 0.000 1.028 19 N CA -0.184 52.856 53.050 -0.017 0.000 0.906 19 N CB 0.979 39.465 38.487 -0.000 0.000 1.131 19 N HN 0.454 nan 8.380 nan 0.000 0.509 20 L N 4.293 125.434 121.223 -0.138 0.000 2.046 20 L HA 0.013 4.854 4.340 0.834 0.000 0.208 20 L C 2.011 178.588 176.870 -0.489 0.000 1.077 20 L CA 2.027 56.717 54.840 -0.251 0.000 0.747 20 L CB -0.654 41.293 42.059 -0.186 0.000 0.896 20 L HN 0.556 nan 8.230 nan 0.000 0.432 21 A N -1.063 121.514 122.820 -0.405 0.000 1.908 21 A HA -0.302 4.518 4.320 0.834 0.000 0.218 21 A C 2.331 179.644 177.584 -0.451 0.000 1.181 21 A CA 1.905 53.591 52.037 -0.584 0.000 0.627 21 A CB -0.707 18.057 19.000 -0.394 0.000 0.818 21 A HN 0.671 nan 8.150 nan 0.000 0.445 22 Q N -0.350 119.299 119.800 -0.251 0.000 2.079 22 Q HA -0.215 4.626 4.340 0.834 0.000 0.200 22 Q C 1.905 177.797 176.000 -0.180 0.000 0.974 22 Q CA 1.719 57.421 55.803 -0.168 0.000 0.840 22 Q CB -0.181 28.502 28.738 -0.091 0.000 0.898 22 Q HN 0.777 nan 8.270 nan 0.000 0.430 23 E N -0.188 119.892 120.200 -0.201 0.000 2.085 23 E HA -0.193 4.657 4.350 0.834 0.000 0.194 23 E C 1.639 178.133 176.600 -0.176 0.000 0.994 23 E CA 1.122 57.421 56.400 -0.168 0.000 0.801 23 E CB -0.007 29.598 29.700 -0.159 0.000 0.743 23 E HN 0.424 nan 8.360 nan 0.000 0.453 24 M N -0.663 118.749 119.600 -0.313 0.000 2.659 24 M HA 0.097 5.077 4.480 0.834 0.000 0.243 24 M C 1.181 177.351 176.300 -0.218 0.000 1.111 24 M CA 0.716 55.825 55.300 -0.318 0.000 1.070 24 M CB -0.321 31.892 32.600 -0.646 0.000 1.525 24 M HN 0.269 nan 8.290 nan 0.000 0.517 25 G N 1.033 109.722 108.800 -0.185 0.000 2.147 25 G HA2 -0.222 4.239 3.960 0.834 0.000 0.244 25 G HA3 -0.222 4.239 3.960 0.834 0.000 0.244 25 G C 0.114 174.949 174.900 -0.107 0.000 1.005 25 G CA 0.002 45.034 45.100 -0.113 0.000 0.713 25 G HN 0.323 nan 8.290 nan 0.000 0.515 26 K N 0.917 121.200 120.400 -0.194 0.000 2.154 26 K HA 0.632 5.453 4.320 0.834 0.000 0.264 26 K C 0.935 177.525 176.600 -0.017 0.000 1.008 26 K CA 0.446 56.638 56.287 -0.158 0.000 0.937 26 K CB 1.008 33.178 32.500 -0.551 0.000 1.002 26 K HN 0.570 nan 8.250 nan 0.000 0.469 27 T N -2.416 112.205 114.554 0.112 0.000 2.940 27 T HA 0.352 5.202 4.350 0.834 0.000 0.288 27 T C -0.105 174.721 174.700 0.210 0.000 1.045 27 T CA -0.975 61.200 62.100 0.125 0.000 1.018 27 T CB 0.664 69.590 68.868 0.097 0.000 1.151 27 T HN 0.621 nan 8.240 nan 0.000 0.529 28 N N -0.319 118.476 118.700 0.158 0.000 2.727 28 N HA -0.159 5.081 4.740 0.834 0.000 0.249 28 N C 0.658 176.311 175.510 0.238 0.000 1.048 28 N CA 0.562 53.710 53.050 0.164 0.000 0.714 28 N CB -1.396 37.173 38.487 0.138 0.000 0.959 28 N HN 0.624 nan 8.380 nan 0.000 0.544 29 I N 0.007 120.732 120.570 0.258 0.000 2.163 29 I HA -0.281 4.389 4.170 0.834 0.000 0.240 29 I C 2.316 178.597 176.117 0.272 0.000 1.081 29 I CA 1.075 62.594 61.300 0.365 0.000 1.353 29 I CB -0.169 37.979 38.000 0.246 0.000 1.054 29 I HN 0.299 nan 8.210 nan 0.000 0.407 30 Q N 0.327 120.230 119.800 0.171 0.000 2.124 30 Q HA -0.263 4.578 4.340 0.834 0.000 0.202 30 Q C 2.070 178.134 176.000 0.106 0.000 0.977 30 Q CA 1.455 57.332 55.803 0.124 0.000 0.850 30 Q CB -0.580 28.207 28.738 0.081 0.000 0.901 30 Q HN 0.573 nan 8.270 nan 0.000 0.429 31 Q N 0.804 120.665 119.800 0.101 0.000 2.112 31 Q HA -0.200 4.641 4.340 0.834 0.000 0.206 31 Q C 2.078 178.126 176.000 0.079 0.000 0.987 31 Q CA 1.680 57.531 55.803 0.079 0.000 0.858 31 Q CB 0.039 28.821 28.738 0.072 0.000 0.905 31 Q HN 0.226 nan 8.270 nan 0.000 0.420 32 K N -0.553 119.904 120.400 0.094 0.000 2.057 32 K HA -0.112 4.708 4.320 0.834 0.000 0.206 32 K C 1.953 178.592 176.600 0.066 0.000 1.050 32 K CA 1.226 57.534 56.287 0.036 0.000 0.935 32 K CB 0.091 32.555 32.500 -0.060 0.000 0.715 32 K HN 0.114 nan 8.250 nan 0.000 0.439 33 V N 2.298 122.285 119.914 0.122 0.000 2.295 33 V HA -0.284 4.336 4.120 0.834 0.000 0.246 33 V C 1.900 178.077 176.094 0.138 0.000 1.049 33 V CA 1.963 64.346 62.300 0.139 0.000 1.024 33 V CB -0.660 31.253 31.823 0.150 0.000 0.648 33 V HN 0.397 nan 8.190 nan 0.000 0.447 34 N N 0.355 119.118 118.700 0.105 0.000 2.120 34 N HA -0.125 5.115 4.740 0.834 0.000 0.188 34 N C 2.074 177.667 175.510 0.138 0.000 1.024 34 N CA 1.811 54.920 53.050 0.097 0.000 0.852 34 N CB -0.535 37.983 38.487 0.052 0.000 1.003 34 N HN 0.415 nan 8.380 nan 0.000 0.424 35 S N 0.085 115.850 115.700 0.107 0.000 2.383 35 S HA -0.065 4.905 4.470 0.834 0.000 0.227 35 S C 2.004 176.681 174.600 0.129 0.000 1.026 35 S CA 1.178 59.436 58.200 0.096 0.000 0.981 35 S CB -0.446 62.787 63.200 0.054 0.000 0.818 35 S HN 0.400 nan 8.310 nan 0.000 0.472 36 T N 1.771 116.421 114.554 0.160 0.000 2.684 36 T HA -0.100 4.750 4.350 0.834 0.000 0.267 36 T C 1.419 176.268 174.700 0.248 0.000 1.036 36 T CA 1.385 63.616 62.100 0.218 0.000 1.148 36 T CB -0.445 68.579 68.868 0.261 0.000 0.863 36 T HN 0.427 nan 8.240 nan 0.000 0.436 37 F N 2.175 122.207 119.950 0.135 0.000 2.113 37 F HA -0.104 4.923 4.527 0.833 0.000 0.297 37 F C 1.996 177.896 175.800 0.167 0.000 1.103 37 F CA 1.326 59.415 58.000 0.147 0.000 1.248 37 F CB -0.317 38.669 39.000 -0.023 0.000 0.999 37 F HN 0.041 nan 8.300 nan 0.000 0.475 38 D N 0.189 120.767 120.400 0.297 0.000 2.149 38 D HA -0.189 4.951 4.640 0.834 0.000 0.198 38 D C 1.878 178.221 176.300 0.071 0.000 0.990 38 D CA 1.262 55.367 54.000 0.174 0.000 0.839 38 D CB -0.508 40.372 40.800 0.133 0.000 0.948 38 D HN 0.311 nan 8.370 nan 0.000 0.460 39 N N 0.069 118.809 118.700 0.067 0.000 2.171 39 N HA -0.074 5.167 4.740 0.834 0.000 0.184 39 N C 1.807 177.316 175.510 -0.003 0.000 1.021 39 N CA 0.394 53.461 53.050 0.029 0.000 0.854 39 N CB -0.321 38.183 38.487 0.028 0.000 0.994 39 N HN 0.255 nan 8.380 nan 0.000 0.426 40 M N -0.776 118.823 119.600 -0.001 0.000 2.175 40 M HA -0.024 4.956 4.480 0.834 0.000 0.264 40 M C 0.072 176.192 176.300 -0.300 0.000 1.063 40 M CA 1.465 56.702 55.300 -0.104 0.000 1.119 40 M CB 0.092 32.664 32.600 -0.047 0.000 1.377 40 M HN -0.079 nan 8.290 nan 0.000 0.415 41 F N 0.240 119.960 119.950 -0.383 0.000 2.750 41 F HA 0.419 5.446 4.527 0.833 0.000 0.297 41 F C 0.828 176.512 175.800 -0.193 0.000 1.138 41 F CA -0.462 57.276 58.000 -0.437 0.000 1.346 41 F CB 0.001 38.364 39.000 -1.062 0.000 0.965 41 F HN 0.017 nan 8.300 nan 0.000 0.514 42 G N -1.376 107.428 108.800 0.007 0.000 2.453 42 G HA2 0.368 4.828 3.960 0.834 0.000 0.323 42 G HA3 0.368 4.828 3.960 0.834 0.000 0.323 42 G C -1.296 173.649 174.900 0.075 0.000 1.198 42 G CA -0.379 44.700 45.100 -0.036 0.000 0.959 42 G HN -0.012 nan 8.290 nan 0.000 0.482 43 Y N 1.576 121.866 120.300 -0.016 0.000 2.735 43 Y HA 0.127 5.177 4.550 0.833 0.000 0.354 43 Y C 1.238 177.111 175.900 -0.045 0.000 1.288 43 Y CA -1.626 56.436 58.100 -0.063 0.000 1.836 43 Y CB -0.254 38.193 38.460 -0.022 0.000 1.920 43 Y HN 0.711 nan 8.280 nan 0.000 0.438 44 N N -1.253 117.501 118.700 0.090 0.000 2.197 44 N HA -0.006 5.234 4.740 0.834 0.000 0.201 44 N C 0.468 176.006 175.510 0.046 0.000 1.148 44 N CA 0.071 53.154 53.050 0.055 0.000 0.883 44 N CB -0.089 38.417 38.487 0.033 0.000 1.012 44 N HN 0.310 nan 8.380 nan 0.000 0.507 45 N N -0.788 117.938 118.700 0.043 0.000 2.678 45 N HA -0.234 5.006 4.740 0.834 0.000 0.249 45 N C -0.545 175.008 175.510 0.072 0.000 1.119 45 N CA 1.200 54.304 53.050 0.089 0.000 0.718 45 N CB -0.511 38.036 38.487 0.100 0.000 1.060 45 N HN 0.498 nan 8.380 nan 0.000 0.552 46 T N -0.599 113.982 114.554 0.046 0.000 3.397 46 T HA 0.063 4.913 4.350 0.834 0.000 0.233 46 T C 1.389 176.103 174.700 0.023 0.000 0.969 46 T CA 0.379 62.496 62.100 0.029 0.000 1.316 46 T CB -0.061 68.815 68.868 0.013 0.000 1.175 46 T HN 0.060 nan 8.240 nan 0.000 0.381 47 Q N 1.240 121.044 119.800 0.007 0.000 2.402 47 Q HA 0.240 5.080 4.340 0.834 0.000 0.206 47 Q C 0.938 176.944 176.000 0.010 0.000 0.919 47 Q CA 0.058 55.859 55.803 -0.002 0.000 0.923 47 Q CB 0.026 28.750 28.738 -0.023 0.000 1.048 47 Q HN 0.490 nan 8.270 nan 0.000 0.515 48 Q N 0.674 120.473 119.800 -0.001 0.000 2.304 48 Q HA -0.064 4.777 4.340 0.834 0.000 0.301 48 Q C -0.016 175.992 176.000 0.013 0.000 1.063 48 Q CA 0.613 56.375 55.803 -0.067 0.000 0.947 48 Q CB 0.427 29.066 28.738 -0.165 0.000 1.201 48 Q HN 0.389 nan 8.270 nan 0.000 0.389 49 L N 3.783 124.969 121.223 -0.062 0.000 3.128 49 L HA 0.204 5.044 4.340 0.834 0.000 0.277 49 L C -0.362 176.552 176.870 0.073 0.000 1.171 49 L CA -0.315 54.592 54.840 0.111 0.000 1.008 49 L CB 0.599 42.699 42.059 0.068 0.000 1.442 49 L HN 0.673 nan 8.230 nan 0.000 0.584 50 Y N 0.737 120.806 120.300 -0.384 0.000 2.404 50 Y HA 0.451 5.501 4.550 0.833 0.000 0.344 50 Y C -1.168 174.564 175.900 -0.279 0.000 0.970 50 Y CA -0.515 57.389 58.100 -0.328 0.000 1.180 50 Y CB 0.379 38.498 38.460 -0.569 0.000 1.138 50 Y HN -0.103 nan 8.280 nan 0.000 0.510 51 Y N 7.378 127.364 120.300 -0.524 0.000 2.462 51 Y HA 0.452 5.502 4.550 0.833 0.000 0.346 51 Y C -2.340 173.061 175.900 -0.832 0.000 0.976 51 Y CA -2.778 54.932 58.100 -0.649 0.000 1.044 51 Y CB 1.933 39.903 38.460 -0.818 0.000 1.230 51 Y HN 0.530 nan 8.280 nan 0.000 0.455 52 P HA 0.038 nan 4.420 nan 0.000 0.275 52 P C -1.378 175.830 177.300 -0.153 0.000 1.228 52 P CA -0.027 62.637 63.100 -0.726 0.000 0.786 52 P CB 1.004 32.444 31.700 -0.435 0.000 0.927 53 Y N 2.507 122.738 120.300 -0.114 0.000 2.328 53 Y HA 0.491 5.541 4.550 0.834 0.000 0.337 53 Y C -0.326 175.537 175.900 -0.061 0.000 0.966 53 Y CA -0.276 57.865 58.100 0.070 0.000 1.136 53 Y CB 1.160 39.811 38.460 0.318 0.000 1.170 53 Y HN 0.434 nan 8.280 nan 0.000 0.470 54 T N 2.338 116.559 114.554 -0.556 0.000 2.908 54 T HA 0.643 5.494 4.350 0.834 0.000 0.290 54 T C -1.002 173.288 174.700 -0.683 0.000 1.034 54 T CA -0.985 60.821 62.100 -0.491 0.000 1.010 54 T CB 2.033 70.783 68.868 -0.197 0.000 1.068 54 T HN 0.681 nan 8.240 nan 0.000 0.481 55 E N 1.599 121.559 120.200 -0.399 0.000 2.216 55 E HA 0.333 5.183 4.350 0.834 0.000 0.260 55 E C -0.554 176.027 176.600 -0.032 0.000 0.880 55 E CA -1.019 55.266 56.400 -0.192 0.000 0.765 55 E CB 1.032 30.737 29.700 0.009 0.000 1.174 55 E HN 0.724 nan 8.360 nan 0.000 0.417 56 N N 2.307 120.998 118.700 -0.015 0.000 2.727 56 N HA -0.248 4.992 4.740 0.834 0.000 0.249 56 N C 0.691 176.193 175.510 -0.013 0.000 1.048 56 N CA 1.353 54.416 53.050 0.021 0.000 0.714 56 N CB -1.042 37.503 38.487 0.097 0.000 0.959 56 N HN 1.061 nan 8.380 nan 0.000 0.544 57 G N -2.609 106.158 108.800 -0.055 0.000 2.184 57 G HA2 -0.343 4.117 3.960 0.834 0.000 0.264 57 G HA3 -0.343 4.117 3.960 0.834 0.000 0.264 57 G C 0.065 174.964 174.900 -0.002 0.000 0.975 57 G CA 0.412 45.494 45.100 -0.031 0.000 0.642 57 G HN 0.474 nan 8.290 nan 0.000 0.536 58 V N 1.289 121.198 119.914 -0.008 0.000 2.383 58 V HA 0.484 5.105 4.120 0.834 0.000 0.275 58 V C 0.488 176.596 176.094 0.023 0.000 1.036 58 V CA -1.096 61.222 62.300 0.030 0.000 0.889 58 V CB 1.102 32.942 31.823 0.028 0.000 0.985 58 V HN 0.357 nan 8.190 nan 0.000 0.459 59 Y N 6.232 126.531 120.300 -0.001 0.000 2.610 59 Y HA 0.121 5.171 4.550 0.833 0.000 0.332 59 Y C 1.099 177.042 175.900 0.071 0.000 1.201 59 Y CA 0.573 58.686 58.100 0.021 0.000 1.465 59 Y CB 0.549 39.048 38.460 0.066 0.000 1.283 59 Y HN 0.594 nan 8.280 nan 0.000 0.563 60 K N 4.431 124.307 120.400 -0.873 0.000 2.363 60 K HA 0.566 5.386 4.320 0.834 0.000 0.215 60 K C -0.219 176.043 176.600 -0.563 0.000 1.179 60 K CA 0.683 56.698 56.287 -0.454 0.000 0.856 60 K CB 0.102 32.600 32.500 -0.004 0.000 1.371 60 K HN 0.648 nan 8.250 nan 0.000 0.455 61 A N 0.289 122.845 122.820 -0.439 0.000 2.506 61 A HA 0.645 5.465 4.320 0.834 0.000 0.305 61 A C -1.671 176.123 177.584 0.350 0.000 1.166 61 A CA -0.570 51.587 52.037 0.200 0.000 0.638 61 A CB 0.832 20.170 19.000 0.564 0.000 1.336 61 A HN 0.293 nan 8.150 nan 0.000 0.493 62 H N -1.514 117.798 119.070 0.403 0.000 2.797 62 H HA 0.712 5.768 4.556 0.834 0.000 0.372 62 H C -1.218 174.079 175.328 -0.051 0.000 1.168 62 H CA 0.070 56.181 56.048 0.105 0.000 1.163 62 H CB 1.698 31.399 29.762 -0.102 0.000 1.778 62 H HN 0.749 nan 8.280 nan 0.000 0.551 63 Y N -0.746 119.398 120.300 -0.260 0.000 2.581 63 Y HA 0.544 5.594 4.550 0.833 0.000 0.345 63 Y C -1.418 174.428 175.900 -0.090 0.000 1.036 63 Y CA -1.491 56.330 58.100 -0.464 0.000 1.042 63 Y CB 0.914 38.660 38.460 -1.190 0.000 1.289 63 Y HN 0.308 nan 8.280 nan 0.000 0.471 64 I N 2.948 123.607 120.570 0.149 0.000 2.352 64 I HA 0.219 4.889 4.170 0.834 0.000 0.290 64 I C -0.006 176.273 176.117 0.270 0.000 1.036 64 I CA -0.501 60.922 61.300 0.205 0.000 1.336 64 I CB 1.036 39.208 38.000 0.287 0.000 1.407 64 I HN 0.683 nan 8.210 nan 0.000 0.497 65 K N 5.816 126.361 120.400 0.241 0.000 2.285 65 K HA 0.435 5.255 4.320 0.834 0.000 0.286 65 K C -0.018 176.609 176.600 0.045 0.000 1.072 65 K CA -0.426 55.956 56.287 0.159 0.000 0.913 65 K CB 0.750 33.211 32.500 -0.066 0.000 1.067 65 K HN 0.721 nan 8.250 nan 0.000 0.479 66 A N 6.771 129.448 122.820 -0.238 0.000 2.990 66 A HA 0.194 5.014 4.320 0.834 0.000 0.282 66 A C 0.090 177.514 177.584 -0.267 0.000 1.688 66 A CA -0.496 51.145 52.037 -0.660 0.000 1.391 66 A CB -0.776 17.564 19.000 -1.099 0.000 1.112 66 A HN 0.818 nan 8.150 nan 0.000 0.588 67 I N 1.923 122.459 120.570 -0.056 0.000 2.826 67 I HA -0.066 4.604 4.170 0.834 0.000 0.295 67 I C 0.608 176.697 176.117 -0.047 0.000 1.213 67 I CA 0.682 61.953 61.300 -0.048 0.000 1.436 67 I CB 0.275 38.276 38.000 0.001 0.000 1.348 67 I HN 0.578 nan 8.210 nan 0.000 0.570 68 N N 8.347 126.993 118.700 -0.089 0.000 2.629 68 N HA 0.242 5.482 4.740 0.834 0.000 0.277 68 N C -2.171 173.284 175.510 -0.091 0.000 1.188 68 N CA -1.484 51.523 53.050 -0.071 0.000 0.835 68 N CB 1.892 40.342 38.487 -0.062 0.000 1.420 68 N HN 0.151 nan 8.380 nan 0.000 0.542 69 P HA 0.033 nan 4.420 nan 0.000 0.229 69 P C 0.178 177.456 177.300 -0.038 0.000 1.160 69 P CA 0.872 63.902 63.100 -0.116 0.000 0.777 69 P CB 0.804 32.378 31.700 -0.210 0.000 0.814 70 D N 0.244 120.648 120.400 0.008 0.000 2.216 70 D HA -0.031 5.110 4.640 0.834 0.000 0.208 70 D C 1.142 177.452 176.300 0.017 0.000 0.960 70 D CA 0.964 54.989 54.000 0.042 0.000 0.861 70 D CB 0.246 41.102 40.800 0.093 0.000 0.985 70 D HN 0.309 nan 8.370 nan 0.000 0.493 71 E N -0.365 119.835 120.200 -0.001 0.000 2.676 71 E HA 0.371 5.222 4.350 0.834 0.000 0.222 71 E C -0.106 176.471 176.600 -0.038 0.000 0.968 71 E CA -0.221 56.171 56.400 -0.012 0.000 1.090 71 E CB 1.750 31.447 29.700 -0.005 0.000 1.066 71 E HN 0.178 nan 8.360 nan 0.000 0.496 72 G N 1.636 110.406 108.800 -0.050 0.000 2.785 72 G HA2 -0.169 4.291 3.960 0.834 0.000 0.686 72 G HA3 -0.169 4.291 3.960 0.834 0.000 0.686 72 G C -0.986 173.851 174.900 -0.104 0.000 1.155 72 G CA -0.902 44.156 45.100 -0.071 0.000 0.760 72 G HN 0.037 nan 8.290 nan 0.000 0.624 73 D N 1.525 121.854 120.400 -0.119 0.000 2.488 73 D HA 0.423 5.564 4.640 0.834 0.000 0.238 73 D C 0.815 176.997 176.300 -0.197 0.000 1.138 73 D CA 1.364 55.272 54.000 -0.153 0.000 0.873 73 D CB 1.037 41.745 40.800 -0.153 0.000 1.183 73 D HN 0.769 nan 8.370 nan 0.000 0.458 74 D N -0.111 120.142 120.400 -0.244 0.000 2.781 74 D HA 0.611 5.751 4.640 0.834 0.000 0.295 74 D C -0.677 175.426 176.300 -0.328 0.000 1.143 74 D CA -0.729 53.084 54.000 -0.312 0.000 1.076 74 D CB 0.636 41.224 40.800 -0.352 0.000 1.444 74 D HN 0.253 nan 8.370 nan 0.000 0.567 75 I N -0.682 119.677 120.570 -0.352 0.000 2.499 75 I HA 0.454 5.125 4.170 0.834 0.000 0.288 75 I C -0.439 175.558 176.117 -0.199 0.000 1.048 75 I CA -0.819 60.319 61.300 -0.270 0.000 1.062 75 I CB 1.782 39.572 38.000 -0.350 0.000 1.238 75 I HN 0.102 nan 8.210 nan 0.000 0.426 76 R N 2.450 122.891 120.500 -0.098 0.000 2.670 76 R HA 0.398 5.239 4.340 0.834 0.000 0.289 76 R C 0.951 177.321 176.300 0.116 0.000 0.965 76 R CA -0.606 55.499 56.100 0.009 0.000 0.899 76 R CB 2.132 32.454 30.300 0.037 0.000 1.173 76 R HN 0.757 nan 8.270 nan 0.000 0.456 77 T N -1.863 112.795 114.554 0.174 0.000 2.867 77 T HA -0.242 4.608 4.350 0.834 0.000 0.268 77 T C 1.674 176.266 174.700 -0.180 0.000 1.057 77 T CA 1.150 63.343 62.100 0.156 0.000 1.136 77 T CB -0.030 69.008 68.868 0.282 0.000 0.874 77 T HN 0.623 nan 8.240 nan 0.000 0.466 78 Q N 1.655 121.326 119.800 -0.215 0.000 2.002 78 Q HA -0.099 4.742 4.340 0.834 0.000 0.204 78 Q C 2.613 178.140 176.000 -0.788 0.000 0.988 78 Q CA 2.143 57.563 55.803 -0.638 0.000 0.843 78 Q CB -1.016 27.408 28.738 -0.523 0.000 0.908 78 Q HN 0.615 nan 8.270 nan 0.000 0.420 79 G N 0.132 108.846 108.800 -0.144 0.000 2.422 79 G HA2 -0.323 4.138 3.960 0.834 0.000 0.218 79 G HA3 -0.323 4.138 3.960 0.834 0.000 0.218 79 G C 1.327 176.357 174.900 0.217 0.000 1.146 79 G CA 0.911 46.162 45.100 0.251 0.000 0.769 79 G HN 0.412 nan 8.290 nan 0.000 0.547 80 Q N 0.535 120.431 119.800 0.160 0.000 2.061 80 Q HA -0.053 4.788 4.340 0.834 0.000 0.204 80 Q C 2.770 178.900 176.000 0.216 0.000 0.984 80 Q CA 1.941 57.903 55.803 0.265 0.000 0.846 80 Q CB -0.575 28.414 28.738 0.419 0.000 0.902 80 Q HN 0.374 nan 8.270 nan 0.000 0.421 81 S N -1.130 114.473 115.700 -0.163 0.000 2.387 81 S HA -0.090 4.880 4.470 0.834 0.000 0.226 81 S C 1.232 175.904 174.600 0.119 0.000 1.026 81 S CA 0.890 58.915 58.200 -0.292 0.000 0.972 81 S CB -0.313 62.337 63.200 -0.917 0.000 0.814 81 S HN 0.542 nan 8.310 nan 0.000 0.477 82 W N 1.727 122.996 121.300 -0.051 0.000 2.358 82 W HA 0.083 5.244 4.660 0.836 0.000 0.303 82 W C 2.591 179.227 176.519 0.196 0.000 1.208 82 W CA 0.607 57.944 57.345 -0.013 0.000 1.274 82 W CB -1.588 27.827 29.460 -0.075 0.000 1.138 82 W HN 0.433 nan 8.180 nan 0.000 0.515 83 G N 0.074 109.164 108.800 0.483 0.000 2.418 83 G HA2 -0.266 4.195 3.960 0.834 0.000 0.217 83 G HA3 -0.266 4.195 3.960 0.834 0.000 0.217 83 G C 1.606 176.821 174.900 0.525 0.000 1.158 83 G CA 1.207 46.638 45.100 0.552 0.000 0.771 83 G HN 0.138 nan 8.290 nan 0.000 0.545 84 M N 0.397 120.211 119.600 0.356 0.000 2.159 84 M HA -0.049 4.931 4.480 0.834 0.000 0.263 84 M C 2.781 179.293 176.300 0.353 0.000 1.063 84 M CA 1.631 57.033 55.300 0.171 0.000 1.110 84 M CB -0.442 32.043 32.600 -0.191 0.000 1.374 84 M HN 0.133 nan 8.290 nan 0.000 0.411 85 T N 0.713 115.501 114.554 0.390 0.000 2.708 85 T HA -0.108 4.743 4.350 0.834 0.000 0.266 85 T C 1.921 176.786 174.700 0.274 0.000 1.037 85 T CA 1.563 63.894 62.100 0.385 0.000 1.146 85 T CB -0.373 68.871 68.868 0.627 0.000 0.865 85 T HN 0.498 nan 8.240 nan 0.000 0.435 86 A N 1.580 124.610 122.820 0.351 0.000 1.883 86 A HA 0.093 4.914 4.320 0.834 0.000 0.217 86 A C 2.670 180.381 177.584 0.211 0.000 1.186 86 A CA 1.989 54.215 52.037 0.314 0.000 0.624 86 A CB -1.229 18.049 19.000 0.463 0.000 0.822 86 A HN 0.510 nan 8.150 nan 0.000 0.444 87 A N -0.831 122.162 122.820 0.287 0.000 1.883 87 A HA -0.080 4.741 4.320 0.834 0.000 0.217 87 A C 2.350 180.002 177.584 0.113 0.000 1.186 87 A CA 1.945 54.075 52.037 0.155 0.000 0.624 87 A CB -1.149 18.054 19.000 0.339 0.000 0.822 87 A HN 0.830 nan 8.150 nan 0.000 0.444 88 V N -0.307 119.717 119.914 0.183 0.000 2.515 88 V HA -0.193 4.427 4.120 0.834 0.000 0.250 88 V C 2.334 178.240 176.094 -0.312 0.000 1.058 88 V CA 2.093 64.285 62.300 -0.180 0.000 1.064 88 V CB -0.494 31.017 31.823 -0.520 0.000 0.675 88 V HN 0.515 nan 8.190 nan 0.000 0.461 89 M N -0.664 118.815 119.600 -0.202 0.000 2.296 89 M HA 0.011 4.991 4.480 0.834 0.000 0.265 89 M C 1.740 177.938 176.300 -0.169 0.000 1.064 89 M CA 1.606 56.792 55.300 -0.190 0.000 1.109 89 M CB -0.849 31.652 32.600 -0.165 0.000 1.396 89 M HN 0.286 nan 8.290 nan 0.000 0.430 90 L N -0.894 120.198 121.223 -0.219 0.000 2.700 90 L HA 0.144 4.985 4.340 0.834 0.000 0.234 90 L C 0.184 176.905 176.870 -0.250 0.000 1.156 90 L CA -0.236 54.436 54.840 -0.281 0.000 0.946 90 L CB -0.251 41.508 42.059 -0.501 0.000 1.216 90 L HN 0.300 nan 8.230 nan 0.000 0.493 91 N N 1.458 120.081 118.700 -0.127 0.000 2.754 91 N HA -0.152 5.088 4.740 0.834 0.000 0.248 91 N C -0.407 175.092 175.510 -0.018 0.000 1.093 91 N CA 0.679 53.769 53.050 0.065 0.000 0.699 91 N CB -0.485 38.002 38.487 -0.001 0.000 1.016 91 N HN 0.145 nan 8.380 nan 0.000 0.552 92 K N 1.018 121.373 120.400 -0.074 0.000 2.291 92 K HA 0.133 4.953 4.320 0.834 0.000 0.242 92 K C 1.052 177.574 176.600 -0.130 0.000 1.098 92 K CA -0.305 55.858 56.287 -0.207 0.000 1.036 92 K CB 0.983 33.204 32.500 -0.465 0.000 1.655 92 K HN 0.458 nan 8.250 nan 0.000 0.432 93 Q N 1.671 121.206 119.800 -0.440 0.000 2.049 93 Q HA -0.135 4.706 4.340 0.834 0.000 0.198 93 Q C 1.098 176.986 176.000 -0.187 0.000 0.971 93 Q CA 1.354 56.660 55.803 -0.828 0.000 0.833 93 Q CB 0.441 28.402 28.738 -1.294 0.000 0.896 93 Q HN 0.378 nan 8.270 nan 0.000 0.434 94 E N 0.597 120.746 120.200 -0.085 0.000 2.058 94 E HA -0.212 4.638 4.350 0.834 0.000 0.194 94 E C 1.874 178.610 176.600 0.226 0.000 0.997 94 E CA 1.362 57.815 56.400 0.088 0.000 0.801 94 E CB 0.017 29.745 29.700 0.048 0.000 0.746 94 E HN 0.403 nan 8.360 nan 0.000 0.450 95 E N 0.297 120.600 120.200 0.172 0.000 2.077 95 E HA -0.162 4.688 4.350 0.834 0.000 0.193 95 E C 1.753 178.616 176.600 0.438 0.000 0.989 95 E CA 0.805 57.349 56.400 0.239 0.000 0.800 95 E CB -0.405 29.280 29.700 -0.026 0.000 0.746 95 E HN 0.186 nan 8.360 nan 0.000 0.452 96 F N 1.738 121.852 119.950 0.274 0.000 2.069 96 F HA -0.236 4.791 4.527 0.834 0.000 0.298 96 F C 1.624 177.705 175.800 0.468 0.000 1.113 96 F CA 1.786 60.014 58.000 0.380 0.000 1.214 96 F CB -0.149 39.104 39.000 0.422 0.000 0.978 96 F HN -0.062 nan 8.300 nan 0.000 0.474 97 D N -0.003 120.863 120.400 0.776 0.000 2.117 97 D HA -0.166 4.974 4.640 0.834 0.000 0.197 97 D C 1.936 178.654 176.300 0.697 0.000 0.987 97 D CA 1.165 55.666 54.000 0.835 0.000 0.829 97 D CB -0.551 40.706 40.800 0.761 0.000 0.961 97 D HN 0.288 nan 8.370 nan 0.000 0.460 98 N N 0.230 119.293 118.700 0.605 0.000 2.188 98 N HA -0.059 5.181 4.740 0.834 0.000 0.184 98 N C 2.010 177.886 175.510 0.610 0.000 1.018 98 N CA 0.379 53.814 53.050 0.642 0.000 0.858 98 N CB -0.249 38.630 38.487 0.653 0.000 0.989 98 N HN 0.259 nan 8.380 nan 0.000 0.426 99 L N -0.776 120.779 121.223 0.554 0.000 2.072 99 L HA -0.064 4.776 4.340 0.834 0.000 0.205 99 L C 2.400 179.541 176.870 0.452 0.000 1.079 99 L CA 0.777 55.913 54.840 0.493 0.000 0.752 99 L CB -0.292 42.035 42.059 0.446 0.000 0.906 99 L HN 0.351 nan 8.230 nan 0.000 0.436 100 W N 1.375 122.724 121.300 0.081 0.000 2.388 100 W HA -0.202 4.958 4.660 0.833 0.000 0.294 100 W C 2.620 179.126 176.519 -0.023 0.000 1.212 100 W CA 0.940 58.211 57.345 -0.124 0.000 1.271 100 W CB -0.021 29.202 29.460 -0.394 0.000 1.126 100 W HN 0.112 nan 8.180 nan 0.000 0.535 101 R N -0.048 120.509 120.500 0.096 0.000 2.103 101 R HA -0.268 4.573 4.340 0.834 0.000 0.242 101 R C 2.349 178.663 176.300 0.024 0.000 1.142 101 R CA 2.193 58.401 56.100 0.180 0.000 0.960 101 R CB -1.087 29.487 30.300 0.457 0.000 0.858 101 R HN 0.221 nan 8.270 nan 0.000 0.439 102 F N 0.629 120.637 119.950 0.096 0.000 2.084 102 F HA -0.124 4.904 4.527 0.835 0.000 0.296 102 F C 2.176 177.997 175.800 0.035 0.000 1.111 102 F CA 1.572 59.687 58.000 0.192 0.000 1.224 102 F CB -0.523 38.685 39.000 0.346 0.000 0.991 102 F HN 0.087 nan 8.300 nan 0.000 0.471 103 A N 0.100 123.068 122.820 0.248 0.000 1.883 103 A HA -0.245 4.575 4.320 0.834 0.000 0.217 103 A C 2.299 179.751 177.584 -0.219 0.000 1.186 103 A CA 2.000 54.103 52.037 0.110 0.000 0.624 103 A CB -0.857 18.162 19.000 0.032 0.000 0.822 103 A HN 0.440 nan 8.150 nan 0.000 0.444 104 K N -0.809 119.193 120.400 -0.664 0.000 2.097 104 K HA -0.063 4.757 4.320 0.834 0.000 0.206 104 K C 2.189 178.491 176.600 -0.496 0.000 1.049 104 K CA 1.097 56.981 56.287 -0.672 0.000 0.933 104 K CB -0.219 31.728 32.500 -0.921 0.000 0.717 104 K HN 0.463 nan 8.250 nan 0.000 0.442 105 A N -0.422 122.037 122.820 -0.602 0.000 1.935 105 A HA -0.067 4.754 4.320 0.834 0.000 0.214 105 A C 1.278 178.362 177.584 -0.833 0.000 1.178 105 A CA 1.032 52.573 52.037 -0.826 0.000 0.640 105 A CB -0.160 18.067 19.000 -1.288 0.000 0.825 105 A HN 0.285 nan 8.150 nan 0.000 0.447 106 Y N -1.409 118.628 120.300 -0.438 0.000 2.526 106 Y HA 0.214 5.264 4.550 0.834 0.000 0.265 106 Y C 2.310 178.003 175.900 -0.344 0.000 1.092 106 Y CA 0.304 58.108 58.100 -0.494 0.000 1.277 106 Y CB 0.016 37.900 38.460 -0.959 0.000 1.228 106 Y HN 0.277 nan 8.280 nan 0.000 0.507 107 Q N 0.476 120.202 119.800 -0.122 0.000 2.259 107 Q HA 0.026 4.866 4.340 0.834 0.000 0.201 107 Q C 0.733 176.585 176.000 -0.248 0.000 0.938 107 Q CA 0.191 55.987 55.803 -0.013 0.000 0.872 107 Q CB 0.436 29.354 28.738 0.300 0.000 0.971 107 Q HN 0.080 nan 8.270 nan 0.000 0.494 108 K N 2.394 122.445 120.400 -0.583 0.000 2.436 108 K HA 0.004 4.825 4.320 0.834 0.000 0.282 108 K C -0.647 175.686 176.600 -0.445 0.000 1.044 108 K CA -0.145 55.559 56.287 -0.973 0.000 1.028 108 K CB 0.394 32.325 32.500 -0.949 0.000 0.919 108 K HN 0.046 nan 8.250 nan 0.000 0.474 109 N N 5.691 124.187 118.700 -0.340 0.000 2.518 109 N HA 0.136 5.376 4.740 0.834 0.000 0.266 109 N C -2.427 173.024 175.510 -0.099 0.000 1.196 109 N CA -1.239 51.728 53.050 -0.139 0.000 0.947 109 N CB 0.622 39.033 38.487 -0.126 0.000 1.098 109 N HN 0.469 nan 8.380 nan 0.000 0.450 110 P HA 0.005 nan 4.420 nan 0.000 0.267 110 P C 0.064 177.378 177.300 0.023 0.000 1.200 110 P CA -0.031 63.063 63.100 -0.009 0.000 0.772 110 P CB 0.897 32.603 31.700 0.010 0.000 0.855 111 D N 1.304 121.706 120.400 0.003 0.000 2.310 111 D HA -0.107 5.033 4.640 0.834 0.000 0.212 111 D C 1.065 177.386 176.300 0.035 0.000 0.965 111 D CA 1.178 55.189 54.000 0.018 0.000 0.879 111 D CB -0.248 40.559 40.800 0.010 0.000 0.921 111 D HN 0.514 nan 8.370 nan 0.000 0.510 112 N N 0.055 118.776 118.700 0.035 0.000 2.273 112 N HA -0.119 5.122 4.740 0.834 0.000 0.231 112 N C 0.233 175.771 175.510 0.046 0.000 1.134 112 N CA -0.317 52.752 53.050 0.031 0.000 0.856 112 N CB -0.654 37.836 38.487 0.004 0.000 1.068 112 N HN 0.105 nan 8.380 nan 0.000 0.510 113 H N 2.831 121.895 119.070 -0.011 0.000 3.094 113 H HA 0.019 5.076 4.556 0.834 0.000 0.320 113 H C -1.212 174.120 175.328 0.008 0.000 1.000 113 H CA -0.368 55.678 56.048 -0.003 0.000 1.413 113 H CB 1.314 31.077 29.762 0.001 0.000 1.405 113 H HN 0.077 nan 8.280 nan 0.000 0.586 114 P HA -0.156 nan 4.420 nan 0.000 0.218 114 P C 0.347 177.740 177.300 0.155 0.000 1.146 114 P CA 1.060 64.166 63.100 0.009 0.000 0.813 114 P CB 0.264 31.914 31.700 -0.085 0.000 0.778 115 D N -0.497 120.142 120.400 0.399 0.000 2.347 115 D HA 0.306 5.446 4.640 0.834 0.000 0.235 115 D C 1.159 177.569 176.300 0.184 0.000 1.149 115 D CA -0.372 53.799 54.000 0.285 0.000 0.850 115 D CB 1.168 42.150 40.800 0.303 0.000 1.061 115 D HN -0.114 nan 8.370 nan 0.000 0.487 116 A N 4.869 127.754 122.820 0.107 0.000 2.019 116 A HA -0.169 4.651 4.320 0.834 0.000 0.219 116 A C 1.906 179.496 177.584 0.009 0.000 1.164 116 A CA 1.163 53.233 52.037 0.054 0.000 0.644 116 A CB -0.199 18.822 19.000 0.034 0.000 0.805 116 A HN 0.614 nan 8.150 nan 0.000 0.449 117 K N -0.607 119.787 120.400 -0.009 0.000 2.362 117 K HA -0.038 4.782 4.320 0.834 0.000 0.200 117 K C 1.408 177.949 176.600 -0.099 0.000 1.046 117 K CA 1.108 57.330 56.287 -0.108 0.000 0.952 117 K CB -0.023 32.309 32.500 -0.280 0.000 0.753 117 K HN 0.399 nan 8.250 nan 0.000 0.466 118 K N 0.492 120.844 120.400 -0.080 0.000 2.353 118 K HA 0.062 4.882 4.320 0.834 0.000 0.195 118 K C -0.087 176.425 176.600 -0.147 0.000 1.031 118 K CA -0.044 56.140 56.287 -0.172 0.000 1.079 118 K CB 0.582 32.800 32.500 -0.469 0.000 0.857 118 K HN 0.130 nan 8.250 nan 0.000 0.535 119 Q N 0.333 120.102 119.800 -0.052 0.000 2.244 119 Q HA 0.047 4.887 4.340 0.834 0.000 0.278 119 Q C 0.802 176.802 176.000 0.000 0.000 1.093 119 Q CA 0.722 56.526 55.803 0.002 0.000 0.916 119 Q CB 0.530 29.289 28.738 0.035 0.000 1.159 119 Q HN 0.465 nan 8.270 nan 0.000 0.384 120 G N 1.373 110.163 108.800 -0.017 0.000 2.189 120 G HA2 -0.313 4.148 3.960 0.834 0.000 0.267 120 G HA3 -0.313 4.148 3.960 0.834 0.000 0.267 120 G C 0.345 175.279 174.900 0.055 0.000 0.975 120 G CA 0.356 45.455 45.100 -0.001 0.000 0.644 120 G HN 0.710 nan 8.290 nan 0.000 0.537 121 V N -2.669 117.271 119.914 0.044 0.000 3.214 121 V HA 0.782 5.403 4.120 0.834 0.000 0.306 121 V C 0.281 176.436 176.094 0.102 0.000 1.078 121 V CA -1.512 60.896 62.300 0.179 0.000 1.077 121 V CB 1.036 32.931 31.823 0.122 0.000 1.121 121 V HN 0.302 nan 8.190 nan 0.000 0.468 122 Y N 1.409 121.789 120.300 0.133 0.000 2.342 122 Y HA 0.698 5.748 4.550 0.834 0.000 0.338 122 Y C 0.825 176.828 175.900 0.171 0.000 0.965 122 Y CA -0.241 57.960 58.100 0.168 0.000 1.159 122 Y CB 0.972 39.620 38.460 0.313 0.000 1.157 122 Y HN 1.029 nan 8.280 nan 0.000 0.486 123 A N 5.234 128.142 122.820 0.146 0.000 2.537 123 A HA -0.078 4.742 4.320 0.834 0.000 0.260 123 A C 1.228 178.916 177.584 0.173 0.000 1.082 123 A CA -0.197 51.912 52.037 0.119 0.000 0.765 123 A CB -0.211 18.790 19.000 0.003 0.000 1.019 123 A HN 1.110 nan 8.150 nan 0.000 0.507 124 W N 3.252 124.586 121.300 0.055 0.000 2.425 124 W HA 0.054 5.214 4.660 0.834 0.000 0.277 124 W C 0.145 176.666 176.519 0.003 0.000 1.231 124 W CA 0.922 58.291 57.345 0.040 0.000 1.248 124 W CB -0.007 29.460 29.460 0.013 0.000 1.117 124 W HN 0.561 nan 8.180 nan 0.000 0.568 125 K N 1.441 121.346 120.400 -0.824 0.000 2.545 125 K HA 0.369 5.189 4.320 0.834 0.000 0.252 125 K C -1.626 174.625 176.600 -0.583 0.000 0.948 125 K CA -0.599 55.107 56.287 -0.968 0.000 0.827 125 K CB 1.323 32.843 32.500 -1.632 0.000 1.128 125 K HN -0.151 nan 8.250 nan 0.000 0.429 126 L N 2.950 123.896 121.223 -0.461 0.000 2.334 126 L HA 0.583 5.423 4.340 0.834 0.000 0.270 126 L C -0.344 176.182 176.870 -0.573 0.000 1.018 126 L CA -0.393 54.158 54.840 -0.482 0.000 0.811 126 L CB 1.692 43.562 42.059 -0.316 0.000 1.271 126 L HN 0.588 nan 8.230 nan 0.000 0.443 127 K N 0.852 120.790 120.400 -0.770 0.000 2.509 127 K HA 0.625 5.446 4.320 0.834 0.000 0.266 127 K C -1.554 174.764 176.600 -0.470 0.000 0.987 127 K CA -0.855 55.070 56.287 -0.603 0.000 0.868 127 K CB 2.253 34.443 32.500 -0.516 0.000 1.421 127 K HN 0.342 nan 8.250 nan 0.000 0.444 128 L N 2.957 124.043 121.223 -0.230 0.000 2.326 128 L HA 0.230 5.071 4.340 0.834 0.000 0.278 128 L C 0.454 177.421 176.870 0.163 0.000 1.092 128 L CA -0.801 54.016 54.840 -0.039 0.000 0.810 128 L CB 0.474 42.489 42.059 -0.074 0.000 1.153 128 L HN 0.738 nan 8.230 nan 0.000 0.439 129 N N 2.008 120.875 118.700 0.278 0.000 2.322 129 N HA 0.073 5.313 4.740 0.834 0.000 0.270 129 N C 0.828 176.377 175.510 0.066 0.000 1.286 129 N CA 0.179 53.334 53.050 0.174 0.000 0.948 129 N CB 0.175 38.658 38.487 -0.007 0.000 1.164 129 N HN 0.544 nan 8.380 nan 0.000 0.551 130 Q N -0.928 118.884 119.800 0.019 0.000 2.368 130 Q HA -0.104 4.737 4.340 0.834 0.000 0.210 130 Q C 0.824 176.825 176.000 0.003 0.000 0.982 130 Q CA 1.671 57.475 55.803 0.002 0.000 0.884 130 Q CB -0.995 27.736 28.738 -0.012 0.000 0.933 130 Q HN 0.688 nan 8.270 nan 0.000 0.460 131 N N -1.267 117.456 118.700 0.038 0.000 2.236 131 N HA 0.270 5.510 4.740 0.834 0.000 0.196 131 N C 1.092 176.505 175.510 -0.162 0.000 1.114 131 N CA 0.862 53.930 53.050 0.030 0.000 0.859 131 N CB 1.262 39.877 38.487 0.213 0.000 0.982 131 N HN 0.671 nan 8.380 nan 0.000 0.493 132 G N 0.487 109.211 108.800 -0.126 0.000 2.157 132 G HA2 -0.251 4.209 3.960 0.834 0.000 0.248 132 G HA3 -0.251 4.209 3.960 0.834 0.000 0.248 132 G C -0.295 174.467 174.900 -0.229 0.000 0.979 132 G CA -0.319 44.650 45.100 -0.218 0.000 0.650 132 G HN 0.225 nan 8.290 nan 0.000 0.529 133 F N -0.112 119.894 119.950 0.093 0.000 2.422 133 F HA 0.645 5.673 4.527 0.834 0.000 0.333 133 F C 0.871 176.723 175.800 0.087 0.000 1.095 133 F CA -0.904 57.178 58.000 0.137 0.000 1.038 133 F CB 1.834 40.874 39.000 0.066 0.000 1.156 133 F HN 0.013 nan 8.300 nan 0.000 0.483 134 V N 5.133 125.128 119.914 0.134 0.000 2.715 134 V HA 0.260 4.880 4.120 0.834 0.000 0.299 134 V C -0.984 175.111 176.094 0.002 0.000 1.054 134 V CA 0.013 62.188 62.300 -0.207 0.000 1.077 134 V CB 0.523 31.846 31.823 -0.834 0.000 0.972 134 V HN 0.693 nan 8.190 nan 0.000 0.484 135 Y N 3.235 123.431 120.300 -0.173 0.000 2.638 135 Y HA 0.639 5.690 4.550 0.835 0.000 0.335 135 Y C -0.818 175.000 175.900 -0.135 0.000 1.155 135 Y CA -1.797 56.230 58.100 -0.122 0.000 1.046 135 Y CB 1.217 39.629 38.460 -0.080 0.000 1.303 135 Y HN 0.473 nan 8.280 nan 0.000 0.460 136 K N 1.876 122.226 120.400 -0.083 0.000 2.276 136 K HA 0.408 5.228 4.320 0.834 0.000 0.285 136 K C 0.095 176.619 176.600 -0.128 0.000 1.062 136 K CA -0.399 55.788 56.287 -0.167 0.000 0.918 136 K CB 1.864 34.334 32.500 -0.051 0.000 1.055 136 K HN 0.672 nan 8.250 nan 0.000 0.477 137 V N 1.217 120.939 119.914 -0.320 0.000 2.446 137 V HA -0.086 4.535 4.120 0.834 0.000 0.244 137 V C 0.417 176.445 176.094 -0.108 0.000 1.039 137 V CA 1.213 63.403 62.300 -0.185 0.000 1.045 137 V CB -0.093 31.538 31.823 -0.321 0.000 0.681 137 V HN 0.786 nan 8.190 nan 0.000 0.459 138 D N -0.990 119.295 120.400 -0.191 0.000 2.788 138 D HA 0.238 5.379 4.640 0.834 0.000 0.247 138 D C 0.433 176.726 176.300 -0.012 0.000 1.236 138 D CA -0.305 53.659 54.000 -0.061 0.000 0.898 138 D CB 2.057 42.849 40.800 -0.013 0.000 1.401 138 D HN 0.180 nan 8.370 nan 0.000 0.549 139 E N 1.408 121.644 120.200 0.060 0.000 2.435 139 E HA 0.140 4.990 4.350 0.834 0.000 0.195 139 E C 1.078 177.745 176.600 0.112 0.000 1.029 139 E CA -0.105 56.329 56.400 0.057 0.000 0.865 139 E CB 0.372 30.096 29.700 0.041 0.000 0.833 139 E HN 0.486 nan 8.360 nan 0.000 0.510 140 G N 3.265 112.190 108.800 0.209 0.000 2.491 140 G HA2 0.115 4.576 3.960 0.834 0.000 0.238 140 G HA3 0.115 4.576 3.960 0.834 0.000 0.238 140 G C -2.381 172.696 174.900 0.296 0.000 1.277 140 G CA -0.865 44.388 45.100 0.254 0.000 0.851 140 G HN -0.038 nan 8.290 nan 0.000 0.573 141 P HA 0.425 nan 4.420 nan 0.000 0.282 141 P C -0.848 176.453 177.300 0.002 0.000 1.259 141 P CA -0.484 62.708 63.100 0.153 0.000 0.826 141 P CB 1.801 33.568 31.700 0.111 0.000 1.064 142 A N 3.037 125.868 122.820 0.018 0.000 2.511 142 A HA 0.494 5.315 4.320 0.834 0.000 0.340 142 A C -1.818 175.646 177.584 -0.199 0.000 1.396 142 A CA -1.670 50.263 52.037 -0.173 0.000 0.887 142 A CB 0.165 19.069 19.000 -0.159 0.000 1.145 142 A HN 0.261 nan 8.150 nan 0.000 0.497 143 P HA -0.198 nan 4.420 nan 0.000 0.220 143 P C 0.955 178.124 177.300 -0.218 0.000 1.144 143 P CA 1.539 64.561 63.100 -0.131 0.000 0.800 143 P CB 0.197 31.894 31.700 -0.005 0.000 0.772 144 D N -1.055 118.982 120.400 -0.605 0.000 2.263 144 D HA -0.104 5.036 4.640 0.834 0.000 0.208 144 D C 2.051 178.315 176.300 -0.060 0.000 0.971 144 D CA 1.427 55.253 54.000 -0.290 0.000 0.867 144 D CB -1.333 39.238 40.800 -0.382 0.000 0.929 144 D HN 0.140 nan 8.370 nan 0.000 0.492 145 G N 0.910 109.590 108.800 -0.198 0.000 2.453 145 G HA2 -0.290 4.171 3.960 0.834 0.000 0.215 145 G HA3 -0.290 4.171 3.960 0.834 0.000 0.215 145 G C 1.608 176.354 174.900 -0.258 0.000 1.201 145 G CA 0.764 45.679 45.100 -0.308 0.000 0.784 145 G HN 0.257 nan 8.290 nan 0.000 0.545 146 E N 0.626 120.851 120.200 0.041 0.000 2.085 146 E HA -0.079 4.771 4.350 0.834 0.000 0.194 146 E C 2.425 179.137 176.600 0.187 0.000 0.994 146 E CA 1.261 57.783 56.400 0.203 0.000 0.801 146 E CB -0.147 29.675 29.700 0.203 0.000 0.743 146 E HN 0.606 nan 8.360 nan 0.000 0.453 147 E N -0.542 119.783 120.200 0.209 0.000 2.049 147 E HA -0.226 4.625 4.350 0.834 0.000 0.198 147 E C 1.889 178.689 176.600 0.334 0.000 1.007 147 E CA 1.288 57.891 56.400 0.337 0.000 0.809 147 E CB -0.242 29.677 29.700 0.364 0.000 0.749 147 E HN 0.373 nan 8.360 nan 0.000 0.450 148 Y N -0.679 119.750 120.300 0.216 0.000 2.314 148 Y HA -0.166 4.883 4.550 0.833 0.000 0.293 148 Y C 1.982 177.969 175.900 0.146 0.000 1.129 148 Y CA 0.804 59.046 58.100 0.236 0.000 1.201 148 Y CB -0.051 38.538 38.460 0.214 0.000 0.999 148 Y HN 0.029 nan 8.280 nan 0.000 0.541 149 F N -0.615 119.442 119.950 0.178 0.000 2.102 149 F HA -0.242 4.787 4.527 0.836 0.000 0.298 149 F C 2.469 178.179 175.800 -0.151 0.000 1.105 149 F CA 1.056 59.020 58.000 -0.061 0.000 1.239 149 F CB -1.273 37.610 39.000 -0.195 0.000 0.991 149 F HN 0.003 nan 8.300 nan 0.000 0.474 150 A N -0.468 122.406 122.820 0.090 0.000 1.877 150 A HA -0.229 4.591 4.320 0.834 0.000 0.216 150 A C 2.166 179.752 177.584 0.005 0.000 1.186 150 A CA 1.521 53.490 52.037 -0.114 0.000 0.620 150 A CB -1.468 17.299 19.000 -0.388 0.000 0.822 150 A HN 0.356 nan 8.150 nan 0.000 0.443 151 F N 1.059 121.025 119.950 0.027 0.000 2.095 151 F HA -0.110 4.919 4.527 0.836 0.000 0.298 151 F C 2.526 178.229 175.800 -0.163 0.000 1.104 151 F CA 1.379 59.294 58.000 -0.142 0.000 1.232 151 F CB -0.536 37.953 39.000 -0.851 0.000 0.987 151 F HN 0.245 nan 8.300 nan 0.000 0.475 152 A N 0.501 123.286 122.820 -0.058 0.000 1.902 152 A HA -0.128 4.692 4.320 0.834 0.000 0.217 152 A C 2.297 179.830 177.584 -0.085 0.000 1.181 152 A CA 1.837 53.852 52.037 -0.037 0.000 0.623 152 A CB -1.192 17.965 19.000 0.262 0.000 0.818 152 A HN 0.505 nan 8.150 nan 0.000 0.443 153 L N -0.773 120.404 121.223 -0.077 0.000 2.056 153 L HA -0.133 4.707 4.340 0.834 0.000 0.207 153 L C 2.547 179.299 176.870 -0.197 0.000 1.078 153 L CA 0.837 55.597 54.840 -0.134 0.000 0.749 153 L CB -0.458 41.434 42.059 -0.279 0.000 0.901 153 L HN 0.362 nan 8.230 nan 0.000 0.433 154 L N -0.341 120.775 121.223 -0.178 0.000 2.046 154 L HA -0.236 4.605 4.340 0.834 0.000 0.208 154 L C 2.123 178.895 176.870 -0.162 0.000 1.077 154 L CA 1.591 56.374 54.840 -0.096 0.000 0.747 154 L CB -0.541 41.506 42.059 -0.020 0.000 0.896 154 L HN 0.344 nan 8.230 nan 0.000 0.432 155 N N -0.267 118.214 118.700 -0.365 0.000 2.188 155 N HA -0.136 5.105 4.740 0.834 0.000 0.184 155 N C 1.883 176.895 175.510 -0.831 0.000 1.018 155 N CA 1.219 53.948 53.050 -0.534 0.000 0.858 155 N CB -0.190 37.848 38.487 -0.748 0.000 0.989 155 N HN 0.305 nan 8.380 nan 0.000 0.426 156 A N 0.167 122.369 122.820 -1.030 0.000 1.877 156 A HA -0.187 4.633 4.320 0.834 0.000 0.216 156 A C 2.263 179.242 177.584 -1.008 0.000 1.186 156 A CA 1.910 52.962 52.037 -1.642 0.000 0.620 156 A CB -1.122 16.579 19.000 -2.164 0.000 0.822 156 A HN 0.312 nan 8.150 nan 0.000 0.443 157 S N -0.187 115.255 115.700 -0.431 0.000 2.365 157 S HA -0.130 4.841 4.470 0.834 0.000 0.225 157 S C 2.188 176.699 174.600 -0.148 0.000 1.039 157 S CA 1.931 60.118 58.200 -0.022 0.000 1.033 157 S CB -0.566 62.737 63.200 0.172 0.000 0.887 157 S HN 0.914 nan 8.310 nan 0.000 0.447 158 A N 1.549 124.223 122.820 -0.244 0.000 1.902 158 A HA -0.044 4.777 4.320 0.834 0.000 0.217 158 A C 2.349 179.753 177.584 -0.298 0.000 1.181 158 A CA 1.373 53.278 52.037 -0.219 0.000 0.623 158 A CB -0.540 18.385 19.000 -0.125 0.000 0.818 158 A HN 0.635 nan 8.150 nan 0.000 0.443 159 R N -2.149 117.999 120.500 -0.588 0.000 2.100 159 R HA -0.058 4.782 4.340 0.834 0.000 0.220 159 R C 1.357 177.451 176.300 -0.343 0.000 1.091 159 R CA 1.210 56.888 56.100 -0.704 0.000 0.986 159 R CB -0.090 29.370 30.300 -1.401 0.000 0.888 159 R HN 0.747 nan 8.270 nan 0.000 0.444 160 W N -0.115 121.057 121.300 -0.214 0.000 2.868 160 W HA 0.388 5.548 4.660 0.834 0.000 0.320 160 W C 0.664 177.196 176.519 0.021 0.000 1.076 160 W CA 0.361 57.645 57.345 -0.101 0.000 1.576 160 W CB -0.212 29.180 29.460 -0.114 0.000 1.030 160 W HN 0.184 nan 8.180 nan 0.000 0.558 161 G N 2.051 110.969 108.800 0.197 0.000 2.828 161 G HA2 -0.268 4.192 3.960 0.834 0.000 0.463 161 G HA3 -0.268 4.192 3.960 0.834 0.000 0.463 161 G C 0.159 175.222 174.900 0.272 0.000 1.394 161 G CA -0.073 45.129 45.100 0.169 0.000 0.862 161 G HN 0.136 nan 8.290 nan 0.000 0.540 162 N N 0.100 118.899 118.700 0.165 0.000 2.291 162 N HA 0.182 5.422 4.740 0.834 0.000 0.244 162 N C 1.515 177.065 175.510 0.066 0.000 1.216 162 N CA 0.670 53.802 53.050 0.135 0.000 0.879 162 N CB 0.925 39.501 38.487 0.148 0.000 1.167 162 N HN 0.882 nan 8.380 nan 0.000 0.515 163 S N -1.656 114.081 115.700 0.062 0.000 2.539 163 S HA 0.260 5.230 4.470 0.834 0.000 0.221 163 S C 1.128 175.735 174.600 0.012 0.000 0.987 163 S CA -0.396 57.824 58.200 0.033 0.000 0.929 163 S CB 0.658 63.879 63.200 0.034 0.000 0.832 163 S HN 0.176 nan 8.310 nan 0.000 0.492 164 G N 1.488 110.293 108.800 0.008 0.000 2.666 164 G HA2 0.292 4.753 3.960 0.834 0.000 0.207 164 G HA3 0.292 4.753 3.960 0.834 0.000 0.207 164 G C 0.508 175.352 174.900 -0.093 0.000 1.481 164 G CA -0.061 45.028 45.100 -0.018 0.000 1.071 164 G HN 0.325 nan 8.290 nan 0.000 0.572 165 E N -1.224 118.885 120.200 -0.151 0.000 2.097 165 E HA -0.103 4.748 4.350 0.834 0.000 0.196 165 E C -0.201 176.079 176.600 -0.533 0.000 1.000 165 E CA 0.742 56.916 56.400 -0.377 0.000 0.804 165 E CB -0.074 29.319 29.700 -0.511 0.000 0.740 165 E HN 0.192 nan 8.360 nan 0.000 0.454 166 F N 0.355 120.220 119.950 -0.142 0.000 2.495 166 F HA 0.277 5.305 4.527 0.835 0.000 0.327 166 F C 0.341 175.941 175.800 -0.335 0.000 1.103 166 F CA -1.136 56.740 58.000 -0.206 0.000 0.949 166 F CB 1.218 40.092 39.000 -0.210 0.000 1.142 166 F HN -0.202 nan 8.300 nan 0.000 0.457 167 N N 2.959 121.714 118.700 0.092 0.000 2.807 167 N HA 0.004 5.245 4.740 0.834 0.000 0.259 167 N C 0.685 176.295 175.510 0.166 0.000 1.149 167 N CA 0.190 53.299 53.050 0.098 0.000 1.042 167 N CB -0.110 38.461 38.487 0.140 0.000 1.367 167 N HN 0.500 nan 8.380 nan 0.000 0.516 168 Y N 1.482 121.944 120.300 0.270 0.000 2.151 168 Y HA -0.279 4.772 4.550 0.834 0.000 0.284 168 Y C 1.921 177.862 175.900 0.068 0.000 1.166 168 Y CA 1.454 59.634 58.100 0.133 0.000 1.163 168 Y CB -0.772 37.717 38.460 0.049 0.000 0.974 168 Y HN 0.541 nan 8.280 nan 0.000 0.511 169 Y N 0.992 121.397 120.300 0.176 0.000 2.114 169 Y HA -0.272 4.778 4.550 0.834 0.000 0.284 169 Y C 2.583 178.533 175.900 0.084 0.000 1.143 169 Y CA 1.873 60.030 58.100 0.095 0.000 1.135 169 Y CB -0.700 37.816 38.460 0.094 0.000 0.980 169 Y HN 0.177 nan 8.280 nan 0.000 0.499 170 N N 0.041 118.835 118.700 0.157 0.000 2.104 170 N HA -0.209 5.032 4.740 0.834 0.000 0.190 170 N C 1.206 176.735 175.510 0.033 0.000 1.024 170 N CA 1.780 54.877 53.050 0.080 0.000 0.853 170 N CB -0.247 38.329 38.487 0.148 0.000 1.008 170 N HN 0.406 nan 8.380 nan 0.000 0.424 171 D N 0.654 121.116 120.400 0.104 0.000 2.117 171 D HA -0.089 5.051 4.640 0.834 0.000 0.197 171 D C 1.840 178.117 176.300 -0.038 0.000 0.987 171 D CA 1.087 55.171 54.000 0.140 0.000 0.829 171 D CB -0.406 40.564 40.800 0.284 0.000 0.961 171 D HN 0.387 nan 8.370 nan 0.000 0.460 172 A N 0.946 123.670 122.820 -0.160 0.000 1.877 172 A HA -0.142 4.678 4.320 0.834 0.000 0.216 172 A C 2.159 179.562 177.584 -0.302 0.000 1.186 172 A CA 0.876 52.750 52.037 -0.271 0.000 0.620 172 A CB -0.474 18.339 19.000 -0.312 0.000 0.822 172 A HN 0.116 nan 8.150 nan 0.000 0.443 173 I N 0.230 120.588 120.570 -0.352 0.000 2.315 173 I HA -0.162 4.508 4.170 0.834 0.000 0.248 173 I C 2.487 178.533 176.117 -0.118 0.000 1.117 173 I CA 1.885 63.018 61.300 -0.277 0.000 1.404 173 I CB -1.980 35.840 38.000 -0.300 0.000 1.071 173 I HN 0.242 nan 8.210 nan 0.000 0.419 174 T N 0.954 115.473 114.554 -0.059 0.000 2.684 174 T HA -0.246 4.604 4.350 0.834 0.000 0.267 174 T C 1.897 176.618 174.700 0.035 0.000 1.036 174 T CA 1.724 63.835 62.100 0.019 0.000 1.148 174 T CB -0.257 68.658 68.868 0.077 0.000 0.863 174 T HN 0.161 nan 8.240 nan 0.000 0.436 175 M N 0.836 120.438 119.600 0.004 0.000 2.108 175 M HA 0.032 5.012 4.480 0.834 0.000 0.261 175 M C 1.895 178.182 176.300 -0.021 0.000 1.066 175 M CA 1.492 56.795 55.300 0.005 0.000 1.107 175 M CB -0.686 31.868 32.600 -0.077 0.000 1.356 175 M HN 0.187 nan 8.290 nan 0.000 0.406 176 L N -0.616 120.535 121.223 -0.120 0.000 2.046 176 L HA -0.253 4.588 4.340 0.834 0.000 0.208 176 L C 1.971 178.942 176.870 0.169 0.000 1.077 176 L CA 1.762 56.565 54.840 -0.062 0.000 0.747 176 L CB -0.949 40.977 42.059 -0.223 0.000 0.896 176 L HN 0.446 nan 8.230 nan 0.000 0.432 177 N N -1.124 117.621 118.700 0.075 0.000 2.166 177 N HA -0.161 5.079 4.740 0.834 0.000 0.186 177 N C 1.660 177.201 175.510 0.051 0.000 1.019 177 N CA 1.568 54.645 53.050 0.045 0.000 0.856 177 N CB -0.050 38.445 38.487 0.013 0.000 0.993 177 N HN 0.229 nan 8.380 nan 0.000 0.426 178 T N 1.124 115.726 114.554 0.079 0.000 2.746 178 T HA -0.050 4.800 4.350 0.834 0.000 0.267 178 T C 1.929 176.698 174.700 0.115 0.000 1.039 178 T CA 0.810 62.969 62.100 0.098 0.000 1.142 178 T CB -0.185 68.771 68.868 0.147 0.000 0.866 178 T HN 0.165 nan 8.240 nan 0.000 0.444 179 I N 0.813 121.482 120.570 0.164 0.000 2.179 179 I HA -0.191 4.479 4.170 0.834 0.000 0.242 179 I C 2.575 178.804 176.117 0.186 0.000 1.088 179 I CA 1.377 62.811 61.300 0.223 0.000 1.357 179 I CB -0.306 37.907 38.000 0.356 0.000 1.051 179 I HN 0.170 nan 8.210 nan 0.000 0.409 180 K N 0.857 121.346 120.400 0.149 0.000 2.032 180 K HA -0.211 4.610 4.320 0.834 0.000 0.209 180 K C 1.801 178.362 176.600 -0.065 0.000 1.048 180 K CA 1.864 58.111 56.287 -0.066 0.000 0.927 180 K CB -0.002 32.288 32.500 -0.350 0.000 0.712 180 K HN 0.285 nan 8.250 nan 0.000 0.441 181 N N -0.150 118.527 118.700 -0.038 0.000 2.415 181 N HA -0.030 5.210 4.740 0.834 0.000 0.176 181 N C 1.004 176.502 175.510 -0.021 0.000 1.042 181 N CA 0.758 53.784 53.050 -0.040 0.000 0.902 181 N CB 0.412 38.878 38.487 -0.034 0.000 0.986 181 N HN 0.160 nan 8.380 nan 0.000 0.447 182 K N -0.077 120.325 120.400 0.002 0.000 2.436 182 K HA 0.331 5.151 4.320 0.834 0.000 0.198 182 K C 1.011 177.603 176.600 -0.015 0.000 1.174 182 K CA 0.192 56.471 56.287 -0.014 0.000 0.951 182 K CB 1.054 33.557 32.500 0.004 0.000 1.040 182 K HN 0.091 nan 8.250 nan 0.000 0.536 183 L N 0.639 121.881 121.223 0.033 0.000 3.122 183 L HA 0.356 5.196 4.340 0.834 0.000 0.274 183 L C -0.165 176.746 176.870 0.069 0.000 1.222 183 L CA -0.106 54.765 54.840 0.052 0.000 1.028 183 L CB 0.372 42.490 42.059 0.098 0.000 1.386 183 L HN -0.075 nan 8.230 nan 0.000 0.578 184 M N 0.659 120.287 119.600 0.047 0.000 2.535 184 M HA 0.401 5.381 4.480 0.834 0.000 0.314 184 M C -0.839 175.470 176.300 0.015 0.000 1.153 184 M CA -0.065 55.261 55.300 0.044 0.000 0.924 184 M CB 2.644 35.283 32.600 0.065 0.000 1.710 184 M HN -0.025 nan 8.290 nan 0.000 0.451 185 E N 2.391 122.596 120.200 0.010 0.000 2.218 185 E HA 0.311 5.161 4.350 0.834 0.000 0.263 185 E C -0.657 175.936 176.600 -0.012 0.000 0.879 185 E CA -0.298 56.100 56.400 -0.002 0.000 0.762 185 E CB 0.811 30.509 29.700 -0.003 0.000 1.166 185 E HN 0.701 nan 8.360 nan 0.000 0.415 186 N N 4.420 123.110 118.700 -0.017 0.000 2.716 186 N HA -0.264 4.976 4.740 0.834 0.000 0.250 186 N C -0.559 174.911 175.510 -0.067 0.000 1.033 186 N CA 1.546 54.577 53.050 -0.033 0.000 0.727 186 N CB -1.133 37.336 38.487 -0.030 0.000 0.950 186 N HN 0.836 nan 8.380 nan 0.000 0.541 187 Q N -2.856 116.892 119.800 -0.087 0.000 2.481 187 Q HA -0.199 4.641 4.340 0.834 0.000 0.258 187 Q C -0.473 175.429 176.000 -0.164 0.000 0.961 187 Q CA 1.087 56.766 55.803 -0.208 0.000 1.121 187 Q CB -1.108 27.413 28.738 -0.363 0.000 1.503 187 Q HN 0.677 nan 8.270 nan 0.000 0.544 188 I N 0.553 121.083 120.570 -0.066 0.000 2.433 188 I HA 0.322 4.993 4.170 0.834 0.000 0.292 188 I C 0.348 176.468 176.117 0.005 0.000 1.001 188 I CA -1.307 59.988 61.300 -0.007 0.000 1.119 188 I CB 1.297 39.337 38.000 0.068 0.000 1.289 188 I HN 0.023 nan 8.210 nan 0.000 0.438 189 I N 6.686 127.235 120.570 -0.035 0.000 2.752 189 I HA -0.020 4.650 4.170 0.834 0.000 0.289 189 I C 0.608 176.801 176.117 0.127 0.000 1.197 189 I CA 0.627 61.958 61.300 0.051 0.000 1.432 189 I CB 0.045 38.083 38.000 0.064 0.000 1.359 189 I HN 0.497 nan 8.210 nan 0.000 0.571 190 R N 5.760 126.342 120.500 0.137 0.000 2.490 190 R HA 0.123 4.963 4.340 0.834 0.000 0.278 190 R C 0.579 177.019 176.300 0.233 0.000 1.069 190 R CA -0.277 55.902 56.100 0.131 0.000 1.080 190 R CB 0.515 30.849 30.300 0.056 0.000 1.030 190 R HN 0.710 nan 8.270 nan 0.000 0.491 191 F N 0.439 120.410 119.950 0.035 0.000 2.234 191 F HA 0.035 5.062 4.527 0.834 0.000 0.296 191 F C 0.636 176.450 175.800 0.023 0.000 1.089 191 F CA 0.871 58.888 58.000 0.029 0.000 1.343 191 F CB 0.446 39.347 39.000 -0.166 0.000 1.040 191 F HN 0.355 nan 8.300 nan 0.000 0.498 192 S N -1.006 114.675 115.700 -0.032 0.000 2.546 192 S HA 0.379 5.349 4.470 0.834 0.000 0.272 192 S C -2.187 172.351 174.600 -0.103 0.000 1.140 192 S CA -1.232 56.897 58.200 -0.119 0.000 0.920 192 S CB 1.527 64.674 63.200 -0.089 0.000 1.083 192 S HN -0.172 nan 8.310 nan 0.000 0.476 193 P HA -0.025 nan 4.420 nan 0.000 0.221 193 P C 0.038 177.057 177.300 -0.468 0.000 1.145 193 P CA 1.182 64.035 63.100 -0.411 0.000 0.795 193 P CB -0.080 31.208 31.700 -0.686 0.000 0.775 194 Y N -1.782 118.489 120.300 -0.048 0.000 2.458 194 Y HA 0.301 5.351 4.550 0.833 0.000 0.256 194 Y C 1.038 176.912 175.900 -0.043 0.000 1.159 194 Y CA -0.190 57.886 58.100 -0.040 0.000 1.261 194 Y CB 0.053 38.488 38.460 -0.042 0.000 1.119 194 Y HN -0.135 nan 8.280 nan 0.000 0.524 195 I N 0.057 120.651 120.570 0.040 0.000 2.533 195 I HA 0.277 4.948 4.170 0.834 0.000 0.290 195 I C -1.032 175.086 176.117 0.002 0.000 1.056 195 I CA -0.962 60.347 61.300 0.015 0.000 1.057 195 I CB 1.985 39.965 38.000 -0.033 0.000 1.240 195 I HN -0.172 nan 8.210 nan 0.000 0.423 196 D N 3.554 123.957 120.400 0.005 0.000 2.326 196 D HA 0.205 5.345 4.640 0.834 0.000 0.251 196 D C 0.363 176.659 176.300 -0.006 0.000 1.023 196 D CA -0.145 53.854 54.000 -0.002 0.000 0.966 196 D CB 0.854 41.653 40.800 -0.001 0.000 1.156 196 D HN 0.574 nan 8.370 nan 0.000 0.494 197 N N -0.242 118.452 118.700 -0.010 0.000 2.727 197 N HA -0.219 5.021 4.740 0.834 0.000 0.249 197 N C -1.602 173.887 175.510 -0.034 0.000 1.048 197 N CA 0.284 53.323 53.050 -0.019 0.000 0.714 197 N CB -0.983 37.492 38.487 -0.019 0.000 0.959 197 N HN 0.300 nan 8.380 nan 0.000 0.544 198 L N 0.027 121.234 121.223 -0.027 0.000 2.476 198 L HA 0.686 5.526 4.340 0.834 0.000 0.269 198 L C -0.227 176.631 176.870 -0.020 0.000 0.965 198 L CA -0.177 54.630 54.840 -0.056 0.000 0.845 198 L CB 1.816 43.839 42.059 -0.059 0.000 1.259 198 L HN 0.154 nan 8.230 nan 0.000 0.403 199 T N 1.859 116.369 114.554 -0.073 0.000 2.888 199 T HA 0.522 5.372 4.350 0.834 0.000 0.288 199 T C -1.886 172.692 174.700 -0.203 0.000 1.063 199 T CA -0.433 61.653 62.100 -0.024 0.000 1.010 199 T CB 1.420 70.364 68.868 0.126 0.000 1.214 199 T HN 0.643 nan 8.240 nan 0.000 0.533 200 D N 1.204 121.465 120.400 -0.230 0.000 2.469 200 D HA 0.391 5.532 4.640 0.834 0.000 0.251 200 D C -1.902 174.284 176.300 -0.190 0.000 1.173 200 D CA -2.125 51.608 54.000 -0.445 0.000 0.882 200 D CB 2.081 42.303 40.800 -0.964 0.000 1.129 200 D HN 0.112 nan 8.370 nan 0.000 0.549 201 P HA -0.208 nan 4.420 nan 0.000 0.218 201 P C 1.446 178.839 177.300 0.156 0.000 1.152 201 P CA 1.449 64.469 63.100 -0.134 0.000 0.857 201 P CB 0.184 31.630 31.700 -0.422 0.000 0.787 202 S N -2.490 113.315 115.700 0.174 0.000 2.469 202 S HA -0.189 4.782 4.470 0.834 0.000 0.238 202 S C 1.639 176.564 174.600 0.543 0.000 0.998 202 S CA 0.912 59.322 58.200 0.350 0.000 0.957 202 S CB -1.371 62.064 63.200 0.390 0.000 0.764 202 S HN 0.076 nan 8.310 nan 0.000 0.514 203 Y N 1.336 121.813 120.300 0.295 0.000 2.544 203 Y HA 0.236 5.286 4.550 0.833 0.000 0.286 203 Y C 1.163 177.167 175.900 0.174 0.000 1.141 203 Y CA -0.720 57.526 58.100 0.243 0.000 1.299 203 Y CB -0.974 37.599 38.460 0.189 0.000 1.030 203 Y HN 0.437 nan 8.280 nan 0.000 0.543 204 H N 0.858 120.123 119.070 0.325 0.000 2.864 204 H HA 0.280 5.336 4.556 0.834 0.000 0.281 204 H C -0.522 174.867 175.328 0.101 0.000 1.093 204 H CA 0.069 56.281 56.048 0.274 0.000 1.453 204 H CB 0.497 30.390 29.762 0.218 0.000 1.462 204 H HN 0.030 nan 8.280 nan 0.000 0.480 205 I N 6.376 126.902 120.570 -0.075 0.000 2.698 205 I HA 0.167 4.837 4.170 0.834 0.000 0.276 205 I C -1.926 173.833 176.117 -0.598 0.000 1.166 205 I CA -1.619 59.405 61.300 -0.459 0.000 1.101 205 I CB 1.742 39.083 38.000 -1.100 0.000 1.305 205 I HN 0.281 nan 8.210 nan 0.000 0.526 206 P HA -0.234 nan 4.420 nan 0.000 0.216 206 P C 1.684 178.988 177.300 0.007 0.000 1.150 206 P CA 1.377 64.544 63.100 0.112 0.000 0.843 206 P CB 0.341 32.226 31.700 0.308 0.000 0.787 207 A N -1.344 121.474 122.820 -0.003 0.000 1.972 207 A HA -0.205 4.615 4.320 0.834 0.000 0.219 207 A C 1.906 179.585 177.584 0.159 0.000 1.169 207 A CA 1.354 53.500 52.037 0.181 0.000 0.635 207 A CB -1.702 17.443 19.000 0.241 0.000 0.810 207 A HN 0.044 nan 8.150 nan 0.000 0.446 208 F N -0.848 118.796 119.950 -0.510 0.000 2.161 208 F HA -0.152 4.876 4.527 0.836 0.000 0.300 208 F C 2.172 177.306 175.800 -1.110 0.000 1.089 208 F CA 0.692 58.111 58.000 -0.968 0.000 1.282 208 F CB -1.356 36.911 39.000 -1.222 0.000 1.010 208 F HN 0.376 nan 8.300 nan 0.000 0.485 209 Y N -0.189 119.964 120.300 -0.246 0.000 2.263 209 Y HA -0.131 4.919 4.550 0.834 0.000 0.292 209 Y C 2.305 178.294 175.900 0.150 0.000 1.130 209 Y CA 0.465 58.542 58.100 -0.037 0.000 1.179 209 Y CB -1.270 37.373 38.460 0.305 0.000 0.998 209 Y HN 0.043 nan 8.280 nan 0.000 0.532 210 D N -0.810 119.780 120.400 0.316 0.000 2.117 210 D HA -0.227 4.913 4.640 0.834 0.000 0.197 210 D C 1.972 178.510 176.300 0.396 0.000 0.987 210 D CA 1.414 55.642 54.000 0.380 0.000 0.829 210 D CB -0.551 40.506 40.800 0.428 0.000 0.961 210 D HN 0.392 nan 8.370 nan 0.000 0.460 211 Y N 1.095 121.448 120.300 0.089 0.000 2.145 211 Y HA -0.260 4.791 4.550 0.835 0.000 0.286 211 Y C 2.078 178.033 175.900 0.091 0.000 1.145 211 Y CA 1.354 59.426 58.100 -0.048 0.000 1.148 211 Y CB -0.459 37.594 38.460 -0.678 0.000 0.981 211 Y HN -0.190 nan 8.280 nan 0.000 0.507 212 F N 0.311 120.196 119.950 -0.107 0.000 2.095 212 F HA -0.226 4.802 4.527 0.835 0.000 0.298 212 F C 2.733 178.442 175.800 -0.151 0.000 1.104 212 F CA 0.986 58.779 58.000 -0.345 0.000 1.232 212 F CB -1.725 36.825 39.000 -0.749 0.000 0.987 212 F HN 0.179 nan 8.300 nan 0.000 0.475 213 A N 0.330 123.335 122.820 0.309 0.000 1.917 213 A HA -0.231 4.589 4.320 0.834 0.000 0.219 213 A C 1.970 179.690 177.584 0.227 0.000 1.182 213 A CA 2.066 54.316 52.037 0.355 0.000 0.633 213 A CB -0.855 18.376 19.000 0.385 0.000 0.819 213 A HN 0.380 nan 8.150 nan 0.000 0.448 214 N N 0.089 118.909 118.700 0.200 0.000 2.515 214 N HA -0.010 5.230 4.740 0.834 0.000 0.185 214 N C 0.591 176.211 175.510 0.184 0.000 1.109 214 N CA 0.518 53.680 53.050 0.187 0.000 0.903 214 N CB -0.168 38.472 38.487 0.255 0.000 0.969 214 N HN 0.557 nan 8.380 nan 0.000 0.450 215 N N 0.100 118.863 118.700 0.106 0.000 2.177 215 N HA 0.055 5.295 4.740 0.834 0.000 0.218 215 N C -0.059 175.604 175.510 0.254 0.000 1.182 215 N CA 0.029 53.220 53.050 0.235 0.000 0.882 215 N CB 1.824 40.282 38.487 -0.048 0.000 1.052 215 N HN 0.022 nan 8.380 nan 0.000 0.519 216 V N -0.784 119.183 119.914 0.088 0.000 2.837 216 V HA 0.457 5.077 4.120 0.834 0.000 0.310 216 V C 1.477 177.486 176.094 -0.142 0.000 1.059 216 V CA -0.481 61.847 62.300 0.047 0.000 1.004 216 V CB 1.296 33.197 31.823 0.129 0.000 1.045 216 V HN 0.066 nan 8.190 nan 0.000 0.465 217 T N -0.227 114.237 114.554 -0.149 0.000 3.039 217 T HA 0.107 4.958 4.350 0.834 0.000 0.250 217 T C 0.673 175.299 174.700 -0.124 0.000 1.052 217 T CA 0.640 62.572 62.100 -0.280 0.000 1.125 217 T CB -0.650 68.057 68.868 -0.268 0.000 0.908 217 T HN 0.963 nan 8.240 nan 0.000 0.473 218 N N 0.846 119.523 118.700 -0.039 0.000 2.524 218 N HA 0.203 5.444 4.740 0.834 0.000 0.283 218 N C 0.986 176.507 175.510 0.019 0.000 1.142 218 N CA -0.772 52.273 53.050 -0.008 0.000 0.984 218 N CB 1.082 39.572 38.487 0.005 0.000 1.155 218 N HN 0.141 nan 8.380 nan 0.000 0.467 219 Q N 1.820 121.631 119.800 0.018 0.000 2.061 219 Q HA -0.274 4.566 4.340 0.834 0.000 0.204 219 Q C 1.836 177.869 176.000 0.054 0.000 0.984 219 Q CA 2.090 57.914 55.803 0.035 0.000 0.846 219 Q CB -0.388 28.365 28.738 0.025 0.000 0.902 219 Q HN 0.880 nan 8.270 nan 0.000 0.421 220 A N 0.920 123.765 122.820 0.042 0.000 1.908 220 A HA -0.232 4.588 4.320 0.834 0.000 0.218 220 A C 1.686 179.317 177.584 0.079 0.000 1.181 220 A CA 1.969 54.033 52.037 0.045 0.000 0.627 220 A CB -0.595 18.414 19.000 0.015 0.000 0.818 220 A HN 0.465 nan 8.150 nan 0.000 0.445 221 D N -0.571 119.881 120.400 0.086 0.000 2.194 221 D HA -0.053 5.088 4.640 0.834 0.000 0.204 221 D C 1.936 178.420 176.300 0.306 0.000 0.964 221 D CA 0.926 55.018 54.000 0.155 0.000 0.846 221 D CB -0.219 40.678 40.800 0.161 0.000 0.962 221 D HN 0.458 nan 8.370 nan 0.000 0.490 222 K N 0.593 121.130 120.400 0.229 0.000 2.032 222 K HA -0.142 4.678 4.320 0.834 0.000 0.209 222 K C 1.821 178.564 176.600 0.238 0.000 1.048 222 K CA 1.195 57.627 56.287 0.241 0.000 0.927 222 K CB -0.199 32.386 32.500 0.143 0.000 0.712 222 K HN 0.074 nan 8.250 nan 0.000 0.441 223 N N 0.015 118.814 118.700 0.165 0.000 2.188 223 N HA -0.176 5.064 4.740 0.834 0.000 0.184 223 N C 1.623 177.197 175.510 0.107 0.000 1.018 223 N CA 0.940 54.064 53.050 0.123 0.000 0.858 223 N CB -0.255 38.281 38.487 0.082 0.000 0.989 223 N HN 0.221 nan 8.380 nan 0.000 0.426 224 Y N -0.195 120.090 120.300 -0.026 0.000 2.097 224 Y HA -0.266 4.784 4.550 0.834 0.000 0.282 224 Y C 1.565 177.369 175.900 -0.161 0.000 1.152 224 Y CA 1.709 59.701 58.100 -0.180 0.000 1.136 224 Y CB -0.460 37.780 38.460 -0.366 0.000 0.975 224 Y HN 0.151 nan 8.280 nan 0.000 0.498 225 W N -0.371 121.060 121.300 0.218 0.000 2.436 225 W HA -0.071 5.089 4.660 0.833 0.000 0.284 225 W C 2.783 179.382 176.519 0.133 0.000 1.225 225 W CA 1.674 59.140 57.345 0.201 0.000 1.271 225 W CB -0.471 29.224 29.460 0.391 0.000 1.114 225 W HN -0.023 nan 8.180 nan 0.000 0.559 226 R N 0.646 121.335 120.500 0.315 0.000 2.092 226 R HA -0.165 4.676 4.340 0.834 0.000 0.231 226 R C 1.587 177.958 176.300 0.118 0.000 1.119 226 R CA 1.928 58.164 56.100 0.227 0.000 0.970 226 R CB -1.273 29.136 30.300 0.182 0.000 0.864 226 R HN 0.421 nan 8.270 nan 0.000 0.440 227 Q N -0.036 119.766 119.800 0.003 0.000 2.119 227 Q HA -0.032 4.809 4.340 0.834 0.000 0.201 227 Q C 2.323 178.241 176.000 -0.137 0.000 0.972 227 Q CA 1.482 57.233 55.803 -0.086 0.000 0.847 227 Q CB -0.091 28.545 28.738 -0.169 0.000 0.903 227 Q HN 0.411 nan 8.270 nan 0.000 0.433 228 V N 0.917 120.692 119.914 -0.232 0.000 2.343 228 V HA -0.299 4.321 4.120 0.834 0.000 0.247 228 V C 2.226 178.292 176.094 -0.047 0.000 1.051 228 V CA 1.810 63.946 62.300 -0.273 0.000 1.036 228 V CB -0.979 30.608 31.823 -0.394 0.000 0.654 228 V HN 0.422 nan 8.190 nan 0.000 0.451 229 A N -0.172 122.770 122.820 0.202 0.000 1.877 229 A HA -0.235 4.585 4.320 0.834 0.000 0.216 229 A C 2.415 180.144 177.584 0.242 0.000 1.186 229 A CA 2.601 54.869 52.037 0.386 0.000 0.620 229 A CB -1.042 18.191 19.000 0.389 0.000 0.822 229 A HN 0.499 nan 8.150 nan 0.000 0.443 230 T N -0.103 114.535 114.554 0.141 0.000 2.746 230 T HA -0.120 4.731 4.350 0.834 0.000 0.267 230 T C 1.911 176.630 174.700 0.031 0.000 1.039 230 T CA 1.728 63.878 62.100 0.082 0.000 1.142 230 T CB -0.190 68.708 68.868 0.050 0.000 0.866 230 T HN 0.520 nan 8.240 nan 0.000 0.444 231 K N 0.806 121.212 120.400 0.009 0.000 2.211 231 K HA 0.018 4.838 4.320 0.834 0.000 0.203 231 K C 2.701 179.319 176.600 0.029 0.000 1.050 231 K CA 0.897 57.174 56.287 -0.016 0.000 0.945 231 K CB -0.135 32.333 32.500 -0.053 0.000 0.732 231 K HN 0.168 nan 8.250 nan 0.000 0.451 232 S N 0.738 116.514 115.700 0.126 0.000 2.371 232 S HA -0.062 4.908 4.470 0.834 0.000 0.224 232 S C 1.879 176.547 174.600 0.112 0.000 1.029 232 S CA 0.819 59.198 58.200 0.297 0.000 0.978 232 S CB 0.058 63.590 63.200 0.553 0.000 0.833 232 S HN 0.213 nan 8.310 nan 0.000 0.466 233 R N 0.122 120.657 120.500 0.058 0.000 2.091 233 R HA -0.066 4.774 4.340 0.834 0.000 0.238 233 R C 2.443 178.463 176.300 -0.467 0.000 1.136 233 R CA 1.921 57.907 56.100 -0.189 0.000 0.959 233 R CB -0.993 29.298 30.300 -0.015 0.000 0.856 233 R HN 0.406 nan 8.270 nan 0.000 0.437 234 T N 2.247 116.644 114.554 -0.262 0.000 2.708 234 T HA -0.125 4.725 4.350 0.834 0.000 0.266 234 T C 1.715 176.265 174.700 -0.249 0.000 1.037 234 T CA 0.969 62.914 62.100 -0.258 0.000 1.146 234 T CB -0.239 68.542 68.868 -0.144 0.000 0.865 234 T HN 0.116 nan 8.240 nan 0.000 0.435 235 L N 1.004 122.106 121.223 -0.200 0.000 1.989 235 L HA -0.079 4.761 4.340 0.834 0.000 0.211 235 L C 2.280 178.994 176.870 -0.260 0.000 1.071 235 L CA 1.891 56.591 54.840 -0.234 0.000 0.749 235 L CB -1.063 40.809 42.059 -0.312 0.000 0.890 235 L HN 0.343 nan 8.230 nan 0.000 0.431 236 L N -0.265 120.787 121.223 -0.285 0.000 2.046 236 L HA -0.255 4.585 4.340 0.834 0.000 0.208 236 L C 2.766 179.576 176.870 -0.099 0.000 1.077 236 L CA 1.330 56.091 54.840 -0.131 0.000 0.747 236 L CB -0.490 41.573 42.059 0.006 0.000 0.896 236 L HN 0.279 nan 8.230 nan 0.000 0.432 237 K N -0.053 120.035 120.400 -0.520 0.000 2.020 237 K HA -0.194 4.626 4.320 0.834 0.000 0.212 237 K C 1.950 178.478 176.600 -0.119 0.000 1.050 237 K CA 1.693 57.737 56.287 -0.404 0.000 0.929 237 K CB -0.273 31.857 32.500 -0.618 0.000 0.714 237 K HN 0.294 nan 8.250 nan 0.000 0.443 238 N N 0.453 119.066 118.700 -0.145 0.000 2.069 238 N HA -0.188 5.052 4.740 0.834 0.000 0.191 238 N C 1.779 177.254 175.510 -0.059 0.000 1.031 238 N CA 1.365 54.361 53.050 -0.090 0.000 0.852 238 N CB -0.631 37.796 38.487 -0.100 0.000 1.018 238 N HN 0.312 nan 8.380 nan 0.000 0.423 239 H N -0.245 118.719 119.070 -0.177 0.000 2.319 239 H HA -0.022 5.034 4.556 0.832 0.000 0.299 239 H C 1.656 176.827 175.328 -0.262 0.000 1.092 239 H CA 1.605 57.498 56.048 -0.259 0.000 1.302 239 H CB -0.402 29.144 29.762 -0.359 0.000 1.373 239 H HN 0.117 nan 8.280 nan 0.000 0.497 240 F N -0.155 119.741 119.950 -0.090 0.000 2.186 240 F HA -0.143 4.879 4.527 0.826 0.000 0.299 240 F C 2.673 178.407 175.800 -0.111 0.000 1.090 240 F CA 1.569 59.512 58.000 -0.095 0.000 1.307 240 F CB -0.648 38.378 39.000 0.043 0.000 1.019 240 F HN 0.151 nan 8.300 nan 0.000 0.489 241 T N -0.106 114.484 114.554 0.061 0.000 2.684 241 T HA -0.201 4.649 4.350 0.834 0.000 0.267 241 T C 1.970 176.629 174.700 -0.067 0.000 1.036 241 T CA 1.446 63.544 62.100 -0.003 0.000 1.148 241 T CB -0.202 68.654 68.868 -0.020 0.000 0.863 241 T HN 0.211 nan 8.240 nan 0.000 0.436 242 K N 0.943 121.267 120.400 -0.127 0.000 2.155 242 K HA 0.002 4.823 4.320 0.834 0.000 0.203 242 K C 2.304 178.810 176.600 -0.156 0.000 1.052 242 K CA 1.106 57.308 56.287 -0.142 0.000 0.948 242 K CB -0.189 32.215 32.500 -0.159 0.000 0.728 242 K HN 0.398 nan 8.250 nan 0.000 0.448 243 V N -1.502 118.242 119.914 -0.284 0.000 3.541 243 V HA 0.045 4.665 4.120 0.834 0.000 0.267 243 V C 0.841 176.860 176.094 -0.125 0.000 1.213 243 V CA -0.148 62.011 62.300 -0.235 0.000 1.149 243 V CB 0.092 31.640 31.823 -0.458 0.000 0.822 243 V HN 0.047 nan 8.190 nan 0.000 0.462 244 S N 1.027 116.668 115.700 -0.098 0.000 2.533 244 S HA 0.503 5.474 4.470 0.834 0.000 0.282 244 S C 0.943 175.420 174.600 -0.206 0.000 1.304 244 S CA 0.671 58.823 58.200 -0.081 0.000 1.063 244 S CB -0.319 62.863 63.200 -0.030 0.000 0.881 244 S HN 2.030 nan 8.310 nan 0.000 0.493 245 G N 3.529 112.170 108.800 -0.264 0.000 2.601 245 G HA2 -0.246 4.215 3.960 0.834 0.000 0.261 245 G HA3 -0.246 4.215 3.960 0.834 0.000 0.261 245 G C 0.161 174.290 174.900 -1.286 0.000 1.289 245 G CA -0.094 44.618 45.100 -0.646 0.000 0.920 245 G HN 1.455 nan 8.290 nan 0.000 0.571 246 S N 1.172 115.932 115.700 -1.567 0.000 2.560 246 S HA 0.476 5.446 4.470 0.834 0.000 0.284 246 S C -0.177 174.034 174.600 -0.648 0.000 1.327 246 S CA 0.079 57.514 58.200 -1.274 0.000 1.055 246 S CB 0.955 63.781 63.200 -0.625 0.000 0.868 246 S HN 0.674 nan 8.310 nan 0.000 0.506 247 P HA 0.189 nan 4.420 nan 0.000 0.267 247 P C 0.378 177.413 177.300 -0.441 0.000 1.289 247 P CA 0.276 63.059 63.100 -0.529 0.000 0.866 247 P CB 0.126 31.589 31.700 -0.396 0.000 1.309 248 H N -2.066 116.859 119.070 -0.242 0.000 2.551 248 H HA 0.078 5.132 4.556 0.830 0.000 0.266 248 H C 0.067 175.295 175.328 -0.167 0.000 0.964 248 H CA 0.312 56.283 56.048 -0.128 0.000 1.180 248 H CB -0.342 29.317 29.762 -0.172 0.000 1.408 248 H HN 0.143 nan 8.280 nan 0.000 0.563 249 W N 1.569 122.804 121.300 -0.109 0.000 5.963 249 W HA -0.301 4.862 4.660 0.837 0.000 0.400 249 W C -0.005 176.279 176.519 -0.392 0.000 1.530 249 W CA 0.508 57.709 57.345 -0.240 0.000 1.004 249 W CB -2.305 26.992 29.460 -0.271 0.000 2.706 249 W HN 0.374 nan 8.180 nan 0.000 1.495 250 N N -2.518 116.134 118.700 -0.080 0.000 2.948 250 N HA -0.198 5.043 4.740 0.834 0.000 0.239 250 N C -0.369 175.106 175.510 -0.059 0.000 0.954 250 N CA 1.578 54.614 53.050 -0.023 0.000 0.941 250 N CB -1.437 37.095 38.487 0.074 0.000 1.101 250 N HN 0.392 nan 8.380 nan 0.000 0.579 251 L N 1.883 122.981 121.223 -0.207 0.000 2.307 251 L HA 0.503 5.344 4.340 0.834 0.000 0.284 251 L C -1.823 174.996 176.870 -0.086 0.000 1.023 251 L CA -1.527 53.201 54.840 -0.185 0.000 0.810 251 L CB 1.805 43.582 42.059 -0.470 0.000 1.231 251 L HN -0.202 nan 8.230 nan 0.000 0.423 252 P HA 0.166 nan 4.420 nan 0.000 0.274 252 P C -0.671 176.761 177.300 0.220 0.000 1.246 252 P CA -0.255 62.821 63.100 -0.040 0.000 0.795 252 P CB 1.036 32.700 31.700 -0.061 0.000 1.006 253 T N -2.691 112.042 114.554 0.299 0.000 2.940 253 T HA 0.299 5.150 4.350 0.834 0.000 0.288 253 T C 0.844 175.616 174.700 0.120 0.000 1.045 253 T CA -0.567 61.637 62.100 0.172 0.000 1.018 253 T CB 0.522 69.416 68.868 0.044 0.000 1.151 253 T HN 0.209 nan 8.240 nan 0.000 0.529 254 F N 1.276 121.195 119.950 -0.051 0.000 2.065 254 F HA 0.244 5.271 4.527 0.834 0.000 0.298 254 F C 0.250 175.916 175.800 -0.223 0.000 1.112 254 F CA 0.912 58.840 58.000 -0.119 0.000 1.212 254 F CB -0.517 38.415 39.000 -0.114 0.000 0.975 254 F HN 0.446 nan 8.300 nan 0.000 0.476 255 L N -0.201 120.723 121.223 -0.499 0.000 2.370 255 L HA 0.455 5.295 4.340 0.834 0.000 0.266 255 L C -0.438 176.186 176.870 -0.410 0.000 1.002 255 L CA -0.754 53.670 54.840 -0.693 0.000 0.818 255 L CB 1.886 43.372 42.059 -0.955 0.000 1.325 255 L HN -0.053 nan 8.230 nan 0.000 0.418 256 S N 1.082 116.551 115.700 -0.385 0.000 2.546 256 S HA 0.624 5.595 4.470 0.834 0.000 0.274 256 S C -0.783 173.696 174.600 -0.201 0.000 1.121 256 S CA -0.871 57.163 58.200 -0.276 0.000 0.887 256 S CB 1.662 64.623 63.200 -0.399 0.000 1.094 256 S HN 0.447 nan 8.310 nan 0.000 0.474 257 R N 2.173 122.593 120.500 -0.134 0.000 2.707 257 R HA 0.317 5.158 4.340 0.834 0.000 0.270 257 R C 1.282 177.529 176.300 -0.089 0.000 1.083 257 R CA -0.475 55.568 56.100 -0.095 0.000 1.182 257 R CB -0.284 29.976 30.300 -0.066 0.000 1.084 257 R HN 0.770 nan 8.270 nan 0.000 0.528 258 L N 0.960 122.145 121.223 -0.063 0.000 2.456 258 L HA -0.146 4.695 4.340 0.834 0.000 0.224 258 L C 1.165 177.998 176.870 -0.062 0.000 1.148 258 L CA 1.066 55.874 54.840 -0.053 0.000 0.825 258 L CB -0.452 41.589 42.059 -0.031 0.000 0.937 258 L HN 0.595 nan 8.230 nan 0.000 0.450 259 D N -0.787 119.577 120.400 -0.060 0.000 2.339 259 D HA 0.058 5.199 4.640 0.834 0.000 0.217 259 D C 1.435 177.695 176.300 -0.066 0.000 1.050 259 D CA 0.703 54.667 54.000 -0.060 0.000 0.856 259 D CB 0.424 41.196 40.800 -0.048 0.000 0.922 259 D HN 0.210 nan 8.370 nan 0.000 0.518 260 G N -0.232 108.525 108.800 -0.072 0.000 2.195 260 G HA2 -0.265 4.196 3.960 0.834 0.000 0.246 260 G HA3 -0.265 4.196 3.960 0.834 0.000 0.246 260 G C 0.278 175.195 174.900 0.027 0.000 0.984 260 G CA 0.119 45.198 45.100 -0.035 0.000 0.633 260 G HN 0.374 nan 8.290 nan 0.000 0.525 261 S N 2.943 118.625 115.700 -0.030 0.000 2.498 261 S HA 0.429 5.400 4.470 0.834 0.000 0.281 261 S C -1.935 172.635 174.600 -0.049 0.000 1.265 261 S CA -0.397 57.777 58.200 -0.042 0.000 1.071 261 S CB 1.153 64.331 63.200 -0.036 0.000 0.894 261 S HN 0.284 nan 8.310 nan 0.000 0.491 262 P HA 0.033 nan 4.420 nan 0.000 0.264 262 P C -0.607 176.634 177.300 -0.098 0.000 1.183 262 P CA -0.163 62.858 63.100 -0.131 0.000 0.763 262 P CB 0.333 31.789 31.700 -0.407 0.000 0.807 263 V N 5.603 125.436 119.914 -0.136 0.000 2.521 263 V HA 0.045 4.665 4.120 0.834 0.000 0.286 263 V C 0.657 176.691 176.094 -0.099 0.000 1.034 263 V CA 0.127 62.349 62.300 -0.130 0.000 1.045 263 V CB 0.050 31.746 31.823 -0.211 0.000 0.974 263 V HN 0.362 nan 8.190 nan 0.000 0.480 264 I N 5.216 125.763 120.570 -0.038 0.000 2.315 264 I HA 0.557 5.228 4.170 0.834 0.000 0.291 264 I C 0.985 177.073 176.117 -0.049 0.000 1.006 264 I CA 0.641 61.946 61.300 0.009 0.000 1.265 264 I CB 0.075 38.138 38.000 0.104 0.000 1.387 264 I HN 0.888 nan 8.210 nan 0.000 0.475 265 G N 6.721 115.448 108.800 -0.122 0.000 2.569 265 G HA2 -0.291 4.169 3.960 0.834 0.000 0.259 265 G HA3 -0.291 4.169 3.960 0.834 0.000 0.259 265 G C -0.729 173.935 174.900 -0.394 0.000 1.263 265 G CA -0.303 44.661 45.100 -0.226 0.000 0.928 265 G HN 0.481 nan 8.290 nan 0.000 0.572 266 Y N 0.474 120.703 120.300 -0.119 0.000 2.310 266 Y HA 0.564 5.615 4.550 0.835 0.000 0.326 266 Y C 1.666 177.499 175.900 -0.112 0.000 1.151 266 Y CA 0.222 58.222 58.100 -0.167 0.000 1.195 266 Y CB 1.233 39.587 38.460 -0.177 0.000 1.210 266 Y HN 0.663 nan 8.280 nan 0.000 0.483 267 I N -0.932 119.657 120.570 0.031 0.000 4.655 267 I HA 0.396 5.066 4.170 0.834 0.000 0.333 267 I C -0.712 175.534 176.117 0.216 0.000 1.312 267 I CA -0.199 61.161 61.300 0.100 0.000 1.270 267 I CB 0.719 38.776 38.000 0.095 0.000 1.318 267 I HN 0.292 nan 8.210 nan 0.000 0.456 268 F N 0.058 120.054 119.950 0.077 0.000 2.619 268 F HA 0.536 5.563 4.527 0.833 0.000 0.308 268 F C -1.035 174.814 175.800 0.082 0.000 1.097 268 F CA -1.266 56.779 58.000 0.076 0.000 0.953 268 F CB 0.445 39.497 39.000 0.086 0.000 1.287 268 F HN -0.183 nan 8.300 nan 0.000 0.446 269 N N 1.191 120.010 118.700 0.198 0.000 2.440 269 N HA 0.408 5.648 4.740 0.834 0.000 0.265 269 N C 0.814 176.429 175.510 0.175 0.000 1.239 269 N CA 1.106 54.210 53.050 0.091 0.000 0.909 269 N CB 0.784 39.328 38.487 0.095 0.000 1.066 269 N HN 1.182 nan 8.380 nan 0.000 0.474 270 G N 1.467 110.280 108.800 0.023 0.000 2.195 270 G HA2 -0.298 4.163 3.960 0.834 0.000 0.224 270 G HA3 -0.298 4.163 3.960 0.834 0.000 0.224 270 G C 0.130 175.058 174.900 0.047 0.000 0.990 270 G CA -0.436 44.734 45.100 0.117 0.000 0.639 270 G HN 0.627 nan 8.290 nan 0.000 0.514 271 Q N 0.671 120.214 119.800 -0.429 0.000 2.263 271 Q HA 0.502 5.343 4.340 0.834 0.000 0.289 271 Q C 1.739 177.735 176.000 -0.006 0.000 1.061 271 Q CA 0.759 56.256 55.803 -0.510 0.000 0.927 271 Q CB 0.795 28.955 28.738 -0.964 0.000 1.154 271 Q HN 0.758 nan 8.270 nan 0.000 0.378 272 A N 5.055 127.938 122.820 0.106 0.000 1.897 272 A HA -0.039 4.781 4.320 0.834 0.000 0.215 272 A C 0.357 177.930 177.584 -0.019 0.000 1.181 272 A CA 1.078 53.139 52.037 0.041 0.000 0.620 272 A CB 0.176 19.168 19.000 -0.013 0.000 0.821 272 A HN 0.829 nan 8.150 nan 0.000 0.443 273 N N -1.687 116.941 118.700 -0.121 0.000 2.494 273 N HA 0.369 5.609 4.740 0.834 0.000 0.270 273 N C -3.312 171.781 175.510 -0.695 0.000 1.285 273 N CA -1.454 51.317 53.050 -0.465 0.000 0.812 273 N CB 1.307 39.484 38.487 -0.516 0.000 1.557 273 N HN -0.198 nan 8.380 nan 0.000 0.487 274 P HA 0.022 nan 4.420 nan 0.000 0.265 274 P C 0.904 177.902 177.300 -0.504 0.000 1.187 274 P CA 0.232 62.626 63.100 -1.176 0.000 0.766 274 P CB 0.455 31.441 31.700 -1.190 0.000 0.820 275 G N 2.574 111.152 108.800 -0.370 0.000 2.432 275 G HA2 -0.235 4.225 3.960 0.834 0.000 0.219 275 G HA3 -0.235 4.225 3.960 0.834 0.000 0.219 275 G C 1.050 175.893 174.900 -0.095 0.000 1.135 275 G CA 0.337 45.297 45.100 -0.233 0.000 0.767 275 G HN 0.631 nan 8.290 nan 0.000 0.550 276 Q N -0.670 119.082 119.800 -0.079 0.000 2.403 276 Q HA 0.003 4.843 4.340 0.834 0.000 0.203 276 Q C -0.152 175.928 176.000 0.133 0.000 0.932 276 Q CA -0.415 55.364 55.803 -0.040 0.000 0.945 276 Q CB -0.158 28.500 28.738 -0.132 0.000 1.045 276 Q HN 0.377 nan 8.270 nan 0.000 0.511 277 W N 1.912 123.174 121.300 -0.064 0.000 2.253 277 W HA 0.130 5.303 4.660 0.855 0.000 0.322 277 W C -0.107 176.453 176.519 0.068 0.000 1.342 277 W CA -1.198 56.140 57.345 -0.012 0.000 1.218 277 W CB -0.118 29.309 29.460 -0.055 0.000 1.205 277 W HN 0.111 nan 8.180 nan 0.000 0.551 278 Y N 5.534 125.929 120.300 0.159 0.000 2.585 278 Y HA 0.249 5.303 4.550 0.839 0.000 0.354 278 Y C 0.158 176.122 175.900 0.108 0.000 1.024 278 Y CA -0.119 58.075 58.100 0.158 0.000 1.321 278 Y CB -0.212 38.353 38.460 0.176 0.000 1.151 278 Y HN 0.523 nan 8.280 nan 0.000 0.525 279 E N 3.043 123.063 120.200 -0.300 0.000 2.489 279 E HA 0.322 5.173 4.350 0.834 0.000 0.201 279 E C 0.237 176.245 176.600 -0.985 0.000 0.752 279 E CA -0.368 55.676 56.400 -0.593 0.000 0.948 279 E CB -0.168 29.331 29.700 -0.334 0.000 1.871 279 E HN 0.318 nan 8.360 nan 0.000 0.383 280 F N 0.767 120.237 119.950 -0.800 0.000 2.095 280 F HA -0.092 4.941 4.527 0.844 0.000 0.298 280 F C 1.647 177.058 175.800 -0.648 0.000 1.104 280 F CA 1.748 58.997 58.000 -1.252 0.000 1.232 280 F CB -0.560 37.840 39.000 -0.999 0.000 0.987 280 F HN 0.287 nan 8.300 nan 0.000 0.475 281 D N 0.445 120.748 120.400 -0.162 0.000 2.092 281 D HA -0.163 4.977 4.640 0.834 0.000 0.193 281 D C 2.331 178.720 176.300 0.149 0.000 0.994 281 D CA 1.564 55.638 54.000 0.124 0.000 0.828 281 D CB -0.687 40.254 40.800 0.235 0.000 0.963 281 D HN 0.200 nan 8.370 nan 0.000 0.450 282 A N 0.360 123.188 122.820 0.013 0.000 2.024 282 A HA -0.185 4.636 4.320 0.834 0.000 0.220 282 A C 1.740 179.432 177.584 0.180 0.000 1.164 282 A CA 1.023 53.105 52.037 0.074 0.000 0.643 282 A CB -1.039 17.972 19.000 0.019 0.000 0.806 282 A HN 0.286 nan 8.150 nan 0.000 0.451 283 W N 0.344 121.578 121.300 -0.109 0.000 2.308 283 W HA -0.170 5.010 4.660 0.867 0.000 0.301 283 W C 2.352 178.970 176.519 0.165 0.000 1.220 283 W CA 1.282 58.659 57.345 0.053 0.000 1.240 283 W CB -0.791 28.749 29.460 0.134 0.000 1.142 283 W HN 0.391 nan 8.180 nan 0.000 0.521 284 R N -0.288 120.467 120.500 0.425 0.000 2.189 284 R HA -0.037 4.803 4.340 0.834 0.000 0.218 284 R C 1.919 178.373 176.300 0.257 0.000 1.074 284 R CA 1.074 57.358 56.100 0.307 0.000 0.991 284 R CB -0.734 29.776 30.300 0.350 0.000 0.883 284 R HN 0.093 nan 8.270 nan 0.000 0.457 285 V N 2.518 122.613 119.914 0.301 0.000 2.233 285 V HA -0.278 4.342 4.120 0.834 0.000 0.247 285 V C 2.388 178.662 176.094 0.300 0.000 1.050 285 V CA 2.255 64.741 62.300 0.310 0.000 1.010 285 V CB -0.579 31.440 31.823 0.328 0.000 0.637 285 V HN 0.401 nan 8.190 nan 0.000 0.444 286 I N -1.999 118.745 120.570 0.291 0.000 2.676 286 I HA -0.194 4.476 4.170 0.834 0.000 0.259 286 I C 2.386 178.511 176.117 0.013 0.000 1.194 286 I CA 1.727 63.117 61.300 0.151 0.000 1.473 286 I CB -0.470 37.585 38.000 0.092 0.000 1.096 286 I HN 0.312 nan 8.210 nan 0.000 0.443 287 M N 2.029 121.637 119.600 0.013 0.000 2.080 287 M HA -0.207 4.773 4.480 0.834 0.000 0.260 287 M C 1.907 178.109 176.300 -0.163 0.000 1.068 287 M CA 2.059 57.294 55.300 -0.108 0.000 1.109 287 M CB -0.336 32.214 32.600 -0.085 0.000 1.342 287 M HN 0.308 nan 8.290 nan 0.000 0.405 288 N N 0.105 118.773 118.700 -0.054 0.000 2.166 288 N HA -0.128 5.112 4.740 0.834 0.000 0.186 288 N C 1.684 177.167 175.510 -0.044 0.000 1.019 288 N CA 1.536 54.541 53.050 -0.075 0.000 0.856 288 N CB -0.669 37.839 38.487 0.036 0.000 0.993 288 N HN 0.287 nan 8.380 nan 0.000 0.426 289 V N 0.788 120.717 119.914 0.026 0.000 2.343 289 V HA -0.136 4.485 4.120 0.834 0.000 0.247 289 V C 2.453 178.498 176.094 -0.082 0.000 1.051 289 V CA 2.018 64.326 62.300 0.014 0.000 1.036 289 V CB -1.226 30.564 31.823 -0.055 0.000 0.654 289 V HN 0.335 nan 8.190 nan 0.000 0.451 290 G N -0.477 108.233 108.800 -0.150 0.000 2.418 290 G HA2 -0.253 4.207 3.960 0.834 0.000 0.217 290 G HA3 -0.253 4.207 3.960 0.834 0.000 0.217 290 G C 1.661 176.431 174.900 -0.217 0.000 1.158 290 G CA 1.073 46.053 45.100 -0.200 0.000 0.771 290 G HN 0.459 nan 8.290 nan 0.000 0.545 291 L N 0.186 121.240 121.223 -0.283 0.000 1.989 291 L HA -0.110 4.730 4.340 0.834 0.000 0.211 291 L C 2.487 179.254 176.870 -0.172 0.000 1.071 291 L CA 2.478 57.142 54.840 -0.294 0.000 0.749 291 L CB -0.349 41.453 42.059 -0.428 0.000 0.890 291 L HN 0.271 nan 8.230 nan 0.000 0.431 292 D N -0.559 119.763 120.400 -0.131 0.000 2.117 292 D HA -0.183 4.957 4.640 0.834 0.000 0.197 292 D C 2.128 178.303 176.300 -0.208 0.000 0.987 292 D CA 1.376 55.341 54.000 -0.058 0.000 0.829 292 D CB 0.063 40.954 40.800 0.152 0.000 0.961 292 D HN 0.470 nan 8.370 nan 0.000 0.460 293 A N -0.569 122.008 122.820 -0.405 0.000 1.877 293 A HA -0.238 4.583 4.320 0.834 0.000 0.216 293 A C 2.188 179.585 177.584 -0.311 0.000 1.186 293 A CA 1.856 53.499 52.037 -0.658 0.000 0.620 293 A CB -1.128 17.491 19.000 -0.636 0.000 0.822 293 A HN 0.551 nan 8.150 nan 0.000 0.443 294 H N -0.980 117.904 119.070 -0.309 0.000 2.293 294 H HA -0.065 4.992 4.556 0.835 0.000 0.300 294 H C 1.844 177.009 175.328 -0.273 0.000 1.082 294 H CA 1.354 57.253 56.048 -0.249 0.000 1.308 294 H CB 0.006 29.665 29.762 -0.173 0.000 1.375 294 H HN 0.306 nan 8.280 nan 0.000 0.495 295 L N 0.067 121.087 121.223 -0.337 0.000 2.131 295 L HA -0.070 4.770 4.340 0.834 0.000 0.206 295 L C 1.853 178.569 176.870 -0.256 0.000 1.087 295 L CA 1.023 55.570 54.840 -0.488 0.000 0.767 295 L CB -0.274 41.415 42.059 -0.618 0.000 0.917 295 L HN 0.467 nan 8.230 nan 0.000 0.441 296 M N -1.339 118.179 119.600 -0.138 0.000 2.306 296 M HA 0.318 5.299 4.480 0.834 0.000 0.292 296 M C 0.419 176.681 176.300 -0.063 0.000 1.018 296 M CA 0.279 55.572 55.300 -0.012 0.000 1.007 296 M CB 0.600 33.266 32.600 0.110 0.000 1.510 296 M HN 0.189 nan 8.290 nan 0.000 0.537 297 G N 1.314 110.009 108.800 -0.175 0.000 2.885 297 G HA2 0.127 4.587 3.960 0.834 0.000 0.685 297 G HA3 0.127 4.587 3.960 0.834 0.000 0.685 297 G C -0.735 173.946 174.900 -0.364 0.000 1.216 297 G CA -0.581 44.401 45.100 -0.197 0.000 0.790 297 G HN 0.513 nan 8.290 nan 0.000 0.631 298 A N 2.431 125.036 122.820 -0.357 0.000 2.354 298 A HA 0.715 5.535 4.320 0.834 0.000 0.281 298 A C 0.472 177.931 177.584 -0.208 0.000 1.174 298 A CA -0.017 51.748 52.037 -0.453 0.000 0.828 298 A CB 0.628 19.432 19.000 -0.326 0.000 1.099 298 A HN 0.699 nan 8.150 nan 0.000 0.516 299 Q N 0.963 120.734 119.800 -0.048 0.000 2.252 299 Q HA 0.582 5.422 4.340 0.834 0.000 0.256 299 Q C 1.414 177.399 176.000 -0.025 0.000 1.020 299 Q CA 0.022 55.856 55.803 0.052 0.000 0.913 299 Q CB 1.332 30.195 28.738 0.208 0.000 1.286 299 Q HN 0.742 nan 8.270 nan 0.000 0.480 300 A N 1.212 124.050 122.820 0.031 0.000 1.917 300 A HA -0.174 4.646 4.320 0.834 0.000 0.219 300 A C 1.669 179.259 177.584 0.009 0.000 1.182 300 A CA 2.112 54.162 52.037 0.021 0.000 0.633 300 A CB -0.994 18.043 19.000 0.061 0.000 0.819 300 A HN 0.886 nan 8.150 nan 0.000 0.448 301 W N 0.059 121.329 121.300 -0.051 0.000 2.363 301 W HA -0.200 4.959 4.660 0.832 0.000 0.296 301 W C 1.569 177.958 176.519 -0.217 0.000 1.212 301 W CA 1.398 58.659 57.345 -0.139 0.000 1.260 301 W CB -1.179 28.184 29.460 -0.162 0.000 1.131 301 W HN 0.543 nan 8.180 nan 0.000 0.530 302 H N 1.468 119.880 119.070 -1.096 0.000 2.290 302 H HA -0.119 4.936 4.556 0.832 0.000 0.298 302 H C 2.275 177.283 175.328 -0.533 0.000 1.087 302 H CA 3.157 58.582 56.048 -1.039 0.000 1.291 302 H CB -0.284 28.924 29.762 -0.924 0.000 1.369 302 H HN 0.074 nan 8.280 nan 0.000 0.492 303 K N -0.177 120.086 120.400 -0.228 0.000 2.057 303 K HA -0.117 4.704 4.320 0.834 0.000 0.207 303 K C 2.533 179.042 176.600 -0.151 0.000 1.049 303 K CA 1.305 57.495 56.287 -0.162 0.000 0.931 303 K CB -0.160 32.274 32.500 -0.110 0.000 0.714 303 K HN 0.083 nan 8.250 nan 0.000 0.440 304 S N 0.684 116.306 115.700 -0.130 0.000 2.356 304 S HA -0.142 4.829 4.470 0.834 0.000 0.223 304 S C 2.118 176.617 174.600 -0.167 0.000 1.032 304 S CA 1.165 59.308 58.200 -0.096 0.000 1.005 304 S CB -0.276 62.907 63.200 -0.028 0.000 0.867 304 S HN 0.368 nan 8.310 nan 0.000 0.449 305 A N 0.812 123.433 122.820 -0.333 0.000 1.873 305 A HA -0.070 4.750 4.320 0.834 0.000 0.218 305 A C 2.377 179.686 177.584 -0.459 0.000 1.193 305 A CA 2.131 53.726 52.037 -0.736 0.000 0.629 305 A CB -1.196 16.931 19.000 -1.455 0.000 0.826 305 A HN 0.461 nan 8.150 nan 0.000 0.447 306 V N 0.586 120.290 119.914 -0.351 0.000 2.323 306 V HA -0.202 4.419 4.120 0.834 0.000 0.244 306 V C 2.317 178.302 176.094 -0.180 0.000 1.041 306 V CA 1.994 64.151 62.300 -0.239 0.000 1.025 306 V CB -0.974 30.717 31.823 -0.220 0.000 0.656 306 V HN 0.541 nan 8.190 nan 0.000 0.451 307 N N 0.517 119.132 118.700 -0.143 0.000 2.104 307 N HA -0.184 5.057 4.740 0.834 0.000 0.190 307 N C 1.823 177.295 175.510 -0.063 0.000 1.024 307 N CA 1.513 54.508 53.050 -0.092 0.000 0.853 307 N CB -0.275 38.176 38.487 -0.060 0.000 1.008 307 N HN 0.500 nan 8.380 nan 0.000 0.424 308 K N 0.437 120.808 120.400 -0.049 0.000 2.103 308 K HA 0.121 4.942 4.320 0.834 0.000 0.204 308 K C 2.074 178.692 176.600 0.029 0.000 1.052 308 K CA 0.937 57.229 56.287 0.008 0.000 0.945 308 K CB -0.038 32.481 32.500 0.032 0.000 0.722 308 K HN 0.111 nan 8.250 nan 0.000 0.443 309 A N 1.381 124.198 122.820 -0.006 0.000 1.855 309 A HA -0.112 4.709 4.320 0.834 0.000 0.215 309 A C 2.098 179.627 177.584 -0.092 0.000 1.191 309 A CA 1.192 53.221 52.037 -0.013 0.000 0.613 309 A CB -0.682 18.328 19.000 0.018 0.000 0.829 309 A HN 0.135 nan 8.150 nan 0.000 0.442 310 L N -0.580 120.521 121.223 -0.203 0.000 2.083 310 L HA -0.130 4.711 4.340 0.834 0.000 0.209 310 L C 2.836 179.670 176.870 -0.060 0.000 1.083 310 L CA 1.028 55.663 54.840 -0.341 0.000 0.752 310 L CB -0.956 40.760 42.059 -0.572 0.000 0.899 310 L HN 0.510 nan 8.230 nan 0.000 0.433 311 G N 0.023 108.815 108.800 -0.014 0.000 2.469 311 G HA2 -0.354 4.106 3.960 0.834 0.000 0.219 311 G HA3 -0.354 4.106 3.960 0.834 0.000 0.219 311 G C 1.493 176.426 174.900 0.054 0.000 1.150 311 G CA 0.856 45.980 45.100 0.040 0.000 0.763 311 G HN 0.332 nan 8.290 nan 0.000 0.561 312 F N 1.152 121.062 119.950 -0.065 0.000 2.102 312 F HA 0.049 5.111 4.527 0.891 0.000 0.298 312 F C 2.461 178.206 175.800 -0.091 0.000 1.105 312 F CA 1.192 59.147 58.000 -0.076 0.000 1.239 312 F CB -0.195 38.728 39.000 -0.129 0.000 0.991 312 F HN 0.050 nan 8.300 nan 0.000 0.474 313 L N -0.644 120.486 121.223 -0.156 0.000 2.046 313 L HA -0.228 4.612 4.340 0.834 0.000 0.208 313 L C 2.570 179.333 176.870 -0.178 0.000 1.077 313 L CA 1.381 56.025 54.840 -0.326 0.000 0.747 313 L CB -0.998 40.731 42.059 -0.549 0.000 0.896 313 L HN 0.097 nan 8.230 nan 0.000 0.432 314 S N -0.946 114.747 115.700 -0.011 0.000 2.359 314 S HA -0.258 4.713 4.470 0.834 0.000 0.224 314 S C 1.880 176.441 174.600 -0.064 0.000 1.035 314 S CA 1.557 59.764 58.200 0.012 0.000 1.018 314 S CB -0.437 62.812 63.200 0.081 0.000 0.876 314 S HN 0.465 nan 8.310 nan 0.000 0.448 315 Y N 2.296 122.447 120.300 -0.247 0.000 2.181 315 Y HA -0.131 4.918 4.550 0.832 0.000 0.288 315 Y C 2.355 178.032 175.900 -0.371 0.000 1.146 315 Y CA 1.150 59.071 58.100 -0.299 0.000 1.164 315 Y CB -0.762 37.494 38.460 -0.340 0.000 0.982 315 Y HN 0.200 nan 8.280 nan 0.000 0.515 316 A N 0.677 123.142 122.820 -0.592 0.000 1.940 316 A HA -0.235 4.585 4.320 0.834 0.000 0.219 316 A C 2.314 179.748 177.584 -0.251 0.000 1.176 316 A CA 1.936 53.637 52.037 -0.560 0.000 0.631 316 A CB -0.827 17.760 19.000 -0.689 0.000 0.814 316 A HN 0.573 nan 8.150 nan 0.000 0.446 317 K N -0.273 120.049 120.400 -0.131 0.000 2.063 317 K HA -0.176 4.645 4.320 0.834 0.000 0.208 317 K C 2.107 178.627 176.600 -0.133 0.000 1.048 317 K CA 2.048 58.307 56.287 -0.048 0.000 0.928 317 K CB -0.372 32.144 32.500 0.026 0.000 0.713 317 K HN 0.631 nan 8.250 nan 0.000 0.442 318 T N -1.249 113.179 114.554 -0.211 0.000 2.962 318 T HA -0.037 4.813 4.350 0.834 0.000 0.270 318 T C 1.197 175.746 174.700 -0.252 0.000 1.088 318 T CA 0.899 62.870 62.100 -0.214 0.000 1.127 318 T CB -0.114 68.623 68.868 -0.218 0.000 0.883 318 T HN 0.112 nan 8.240 nan 0.000 0.493 319 N N 2.150 120.643 118.700 -0.344 0.000 2.380 319 N HA 0.181 5.422 4.740 0.834 0.000 0.255 319 N C -0.736 174.679 175.510 -0.159 0.000 1.158 319 N CA -0.069 52.808 53.050 -0.288 0.000 0.878 319 N CB 0.163 38.389 38.487 -0.435 0.000 1.138 319 N HN 0.459 nan 8.380 nan 0.000 0.509 320 N N 0.362 118.993 118.700 -0.116 0.000 2.354 320 N HA 0.052 5.292 4.740 0.834 0.000 0.287 320 N C 1.005 176.482 175.510 -0.056 0.000 1.016 320 N CA -0.060 52.955 53.050 -0.059 0.000 0.871 320 N CB 1.505 39.978 38.487 -0.023 0.000 1.299 320 N HN -0.013 nan 8.380 nan 0.000 0.482 321 S N 3.068 118.742 115.700 -0.044 0.000 2.442 321 S HA -0.071 4.899 4.470 0.834 0.000 0.236 321 S C 0.889 175.467 174.600 -0.037 0.000 1.007 321 S CA 0.969 59.146 58.200 -0.039 0.000 0.965 321 S CB -0.055 63.127 63.200 -0.030 0.000 0.773 321 S HN 0.622 nan 8.310 nan 0.000 0.504 322 K N 0.941 121.318 120.400 -0.038 0.000 2.387 322 K HA 0.234 5.054 4.320 0.834 0.000 0.198 322 K C 0.214 176.783 176.600 -0.051 0.000 1.022 322 K CA 0.118 56.381 56.287 -0.040 0.000 1.128 322 K CB -0.179 32.299 32.500 -0.037 0.000 0.853 322 K HN 0.346 nan 8.250 nan 0.000 0.523 323 N N 1.259 119.926 118.700 -0.055 0.000 2.725 323 N HA -0.186 5.055 4.740 0.834 0.000 0.251 323 N C -1.144 174.319 175.510 -0.077 0.000 1.031 323 N CA 0.810 53.822 53.050 -0.065 0.000 0.720 323 N CB -1.506 36.943 38.487 -0.063 0.000 0.930 323 N HN 0.516 nan 8.380 nan 0.000 0.543 324 c N -0.925 117.632 118.600 -0.072 0.000 3.090 324 c HA 0.811 5.881 4.570 0.834 0.000 0.305 324 c C 0.228 174.305 174.090 -0.022 0.000 1.292 324 c CA -1.573 54.683 56.329 -0.121 0.000 1.482 324 c CB 0.481 42.895 42.510 -0.160 0.000 1.897 324 c HN 0.353 nan 8.230 nan 0.000 0.469 325 Y N 0.140 120.459 120.300 0.032 0.000 2.301 325 Y HA 0.754 5.297 4.550 -0.011 0.000 0.328 325 Y C 0.197 176.218 175.900 0.201 0.000 1.242 325 Y CA -0.517 57.673 58.100 0.149 0.000 1.323 325 Y CB 0.401 38.942 38.460 0.134 0.000 1.266 325 Y HN 0.780 nan 8.280 nan 0.000 0.527 326 E N 0.897 121.405 120.200 0.513 0.000 2.254 326 E HA 0.159 5.010 4.350 0.834 0.000 0.258 326 E C 0.304 177.110 176.600 0.344 0.000 1.033 326 E CA -0.793 55.724 56.400 0.194 0.000 0.893 326 E CB 1.213 30.830 29.700 -0.138 0.000 1.204 326 E HN 0.802 nan 8.360 nan 0.000 0.425 327 Q N -0.374 119.544 119.800 0.197 0.000 2.311 327 Q HA 0.034 4.875 4.340 0.834 0.000 0.203 327 Q C -0.133 176.047 176.000 0.299 0.000 0.954 327 Q CA 0.632 56.657 55.803 0.370 0.000 0.885 327 Q CB 0.507 29.500 28.738 0.425 0.000 0.963 327 Q HN 0.129 nan 8.270 nan 0.000 0.471 328 V N 0.552 120.455 119.914 -0.018 0.000 2.623 328 V HA 0.337 4.957 4.120 0.834 0.000 0.304 328 V C -1.398 174.466 176.094 -0.384 0.000 1.054 328 V CA -0.844 61.337 62.300 -0.199 0.000 0.882 328 V CB 1.185 32.704 31.823 -0.507 0.000 1.002 328 V HN 0.049 nan 8.190 nan 0.000 0.424 329 Y N 1.694 122.023 120.300 0.048 0.000 2.499 329 Y HA 0.725 5.744 4.550 0.781 0.000 0.347 329 Y C 0.310 176.119 175.900 -0.152 0.000 0.987 329 Y CA -0.564 57.533 58.100 -0.005 0.000 1.044 329 Y CB 2.491 41.032 38.460 0.135 0.000 1.245 329 Y HN 0.556 nan 8.280 nan 0.000 0.461 330 S N 1.853 117.547 115.700 -0.010 0.000 2.672 330 S HA 0.417 5.388 4.470 0.834 0.000 0.291 330 S C -1.483 173.213 174.600 0.160 0.000 1.145 330 S CA -0.541 57.640 58.200 -0.032 0.000 1.013 330 S CB 0.045 63.176 63.200 -0.114 0.000 1.017 330 S HN 0.620 nan 8.310 nan 0.000 0.487 331 Y N 2.282 122.700 120.300 0.197 0.000 3.305 331 Y HA -0.269 4.781 4.550 0.832 0.000 0.212 331 Y C 1.527 177.592 175.900 0.274 0.000 1.248 331 Y CA 1.398 59.593 58.100 0.159 0.000 1.359 331 Y CB -1.814 36.711 38.460 0.107 0.000 1.407 331 Y HN 1.437 nan 8.280 nan 0.000 0.572 332 G N -1.794 107.191 108.800 0.307 0.000 2.184 332 G HA2 -0.135 4.326 3.960 0.834 0.000 0.264 332 G HA3 -0.135 4.326 3.960 0.834 0.000 0.264 332 G C 0.544 175.751 174.900 0.513 0.000 0.975 332 G CA 0.258 45.527 45.100 0.281 0.000 0.642 332 G HN 1.416 nan 8.290 nan 0.000 0.536 333 G N -0.212 108.852 108.800 0.439 0.000 2.372 333 G HA2 0.782 5.242 3.960 0.834 0.000 0.323 333 G HA3 0.782 5.242 3.960 0.834 0.000 0.323 333 G C 0.246 175.305 174.900 0.264 0.000 1.152 333 G CA 0.521 45.833 45.100 0.354 0.000 0.906 333 G HN 1.467 nan 8.290 nan 0.000 0.460 334 A N 2.215 125.131 122.820 0.160 0.000 2.511 334 A HA 0.384 5.204 4.320 0.834 0.000 0.242 334 A C 0.926 178.362 177.584 -0.246 0.000 1.069 334 A CA -0.065 51.798 52.037 -0.289 0.000 0.763 334 A CB 0.476 19.375 19.000 -0.169 0.000 1.001 334 A HN 0.576 nan 8.150 nan 0.000 0.498 335 Q N 1.138 120.699 119.800 -0.398 0.000 2.247 335 Q HA 0.039 4.879 4.340 0.834 0.000 0.204 335 Q C 0.039 175.914 176.000 -0.209 0.000 0.872 335 Q CA -0.059 55.545 55.803 -0.331 0.000 0.951 335 Q CB 0.055 28.408 28.738 -0.642 0.000 1.099 335 Q HN 0.904 nan 8.270 nan 0.000 0.501 336 N N 1.397 119.989 118.700 -0.180 0.000 2.758 336 N HA -0.163 5.077 4.740 0.834 0.000 0.248 336 N C -0.541 174.931 175.510 -0.063 0.000 1.076 336 N CA 0.335 53.328 53.050 -0.094 0.000 0.696 336 N CB -0.375 38.086 38.487 -0.043 0.000 0.979 336 N HN 0.109 nan 8.380 nan 0.000 0.550 337 R N 0.218 120.664 120.500 -0.090 0.000 2.609 337 R HA 0.468 5.308 4.340 0.834 0.000 0.326 337 R C 0.991 177.311 176.300 0.034 0.000 1.090 337 R CA 0.455 56.549 56.100 -0.010 0.000 1.072 337 R CB -0.206 30.085 30.300 -0.015 0.000 1.330 337 R HN 0.494 nan 8.270 nan 0.000 0.572 338 G N 0.356 109.158 108.800 0.004 0.000 2.675 338 G HA2 -0.214 4.247 3.960 0.834 0.000 0.686 338 G HA3 -0.214 4.247 3.960 0.834 0.000 0.686 338 G C -0.152 174.756 174.900 0.013 0.000 1.215 338 G CA -0.951 44.161 45.100 0.020 0.000 0.777 338 G HN 0.220 nan 8.290 nan 0.000 0.638 339 c N 1.336 119.930 118.600 -0.011 0.000 2.679 339 c HA 0.549 5.619 4.570 0.834 0.000 0.417 339 c C 1.861 175.914 174.090 -0.062 0.000 1.302 339 c CA 0.656 56.952 56.329 -0.055 0.000 1.973 339 c CB -0.181 42.281 42.510 -0.080 0.000 2.715 339 c HN 2.046 nan 8.230 nan 0.000 0.628 340 A N 3.346 126.063 122.820 -0.172 0.000 2.584 340 A HA 0.445 5.266 4.320 0.834 0.000 0.239 340 A C 0.882 178.373 177.584 -0.157 0.000 1.043 340 A CA 0.759 52.666 52.037 -0.218 0.000 0.756 340 A CB -0.226 18.473 19.000 -0.502 0.000 0.963 340 A HN 1.176 nan 8.150 nan 0.000 0.511 341 G N 1.217 109.957 108.800 -0.100 0.000 2.583 341 G HA2 0.448 4.909 3.960 0.834 0.000 0.280 341 G HA3 0.448 4.909 3.960 0.834 0.000 0.280 341 G C 0.398 175.283 174.900 -0.024 0.000 1.376 341 G CA -0.051 45.044 45.100 -0.009 0.000 1.043 341 G HN 0.699 nan 8.290 nan 0.000 0.538 342 E N -0.429 119.805 120.200 0.056 0.000 2.077 342 E HA -0.028 4.822 4.350 0.834 0.000 0.193 342 E C 2.532 179.227 176.600 0.159 0.000 0.989 342 E CA 1.380 57.848 56.400 0.113 0.000 0.800 342 E CB -0.322 29.426 29.700 0.080 0.000 0.746 342 E HN 0.476 nan 8.360 nan 0.000 0.452 343 G N 0.521 109.397 108.800 0.127 0.000 2.422 343 G HA2 -0.345 4.115 3.960 0.834 0.000 0.218 343 G HA3 -0.345 4.115 3.960 0.834 0.000 0.218 343 G C 1.525 176.409 174.900 -0.027 0.000 1.146 343 G CA 0.777 45.939 45.100 0.103 0.000 0.769 343 G HN 0.231 nan 8.290 nan 0.000 0.547 344 Q N 0.053 119.617 119.800 -0.393 0.000 2.083 344 Q HA -0.035 4.805 4.340 0.834 0.000 0.198 344 Q C 2.478 178.406 176.000 -0.120 0.000 0.969 344 Q CA 1.160 56.585 55.803 -0.630 0.000 0.838 344 Q CB -0.089 27.863 28.738 -1.311 0.000 0.900 344 Q HN 0.414 nan 8.270 nan 0.000 0.436 345 K N -0.097 120.307 120.400 0.007 0.000 2.097 345 K HA -0.121 4.700 4.320 0.834 0.000 0.206 345 K C 2.037 178.723 176.600 0.144 0.000 1.049 345 K CA 1.035 57.435 56.287 0.188 0.000 0.933 345 K CB -0.120 32.502 32.500 0.203 0.000 0.717 345 K HN 0.219 nan 8.250 nan 0.000 0.442 346 A N 1.621 124.506 122.820 0.109 0.000 1.877 346 A HA -0.121 4.700 4.320 0.834 0.000 0.216 346 A C 2.407 179.835 177.584 -0.260 0.000 1.186 346 A CA 1.831 53.753 52.037 -0.192 0.000 0.620 346 A CB -0.773 18.245 19.000 0.030 0.000 0.822 346 A HN 0.321 nan 8.150 nan 0.000 0.443 347 A N 0.339 123.096 122.820 -0.104 0.000 1.908 347 A HA -0.232 4.588 4.320 0.834 0.000 0.218 347 A C 1.883 179.409 177.584 -0.097 0.000 1.181 347 A CA 1.986 53.978 52.037 -0.075 0.000 0.627 347 A CB -0.678 18.360 19.000 0.064 0.000 0.818 347 A HN 0.554 nan 8.150 nan 0.000 0.445 348 N N 0.242 118.904 118.700 -0.063 0.000 2.270 348 N HA -0.025 5.216 4.740 0.834 0.000 0.181 348 N C 1.791 177.221 175.510 -0.133 0.000 1.016 348 N CA 1.336 54.316 53.050 -0.116 0.000 0.870 348 N CB -0.547 37.912 38.487 -0.046 0.000 0.979 348 N HN 0.487 nan 8.380 nan 0.000 0.431 349 A N 0.637 123.383 122.820 -0.123 0.000 1.898 349 A HA -0.066 4.754 4.320 0.834 0.000 0.216 349 A C 2.392 179.900 177.584 -0.128 0.000 1.181 349 A CA 1.223 53.187 52.037 -0.123 0.000 0.620 349 A CB -0.711 18.015 19.000 -0.455 0.000 0.819 349 A HN 0.095 nan 8.150 nan 0.000 0.442 350 V N -0.012 119.765 119.914 -0.228 0.000 2.490 350 V HA -0.227 4.393 4.120 0.834 0.000 0.250 350 V C 2.978 178.951 176.094 -0.202 0.000 1.061 350 V CA 1.686 63.850 62.300 -0.227 0.000 1.064 350 V CB -1.269 30.349 31.823 -0.342 0.000 0.670 350 V HN 0.600 nan 8.190 nan 0.000 0.461 351 A N 0.036 122.746 122.820 -0.184 0.000 2.024 351 A HA -0.156 4.664 4.320 0.834 0.000 0.220 351 A C 2.145 179.637 177.584 -0.152 0.000 1.164 351 A CA 1.536 53.469 52.037 -0.174 0.000 0.643 351 A CB -0.592 18.297 19.000 -0.185 0.000 0.806 351 A HN 0.553 nan 8.150 nan 0.000 0.451 352 L N -0.740 120.413 121.223 -0.116 0.000 2.349 352 L HA -0.153 4.687 4.340 0.834 0.000 0.220 352 L C 2.042 178.948 176.870 0.061 0.000 1.130 352 L CA 0.559 55.378 54.840 -0.035 0.000 0.791 352 L CB -0.529 41.514 42.059 -0.027 0.000 0.918 352 L HN 0.385 nan 8.230 nan 0.000 0.444 353 L N -0.359 120.830 121.223 -0.058 0.000 2.456 353 L HA -0.125 4.716 4.340 0.834 0.000 0.224 353 L C 2.201 178.981 176.870 -0.149 0.000 1.148 353 L CA 0.696 55.458 54.840 -0.130 0.000 0.825 353 L CB -0.367 41.562 42.059 -0.216 0.000 0.937 353 L HN 0.260 nan 8.230 nan 0.000 0.450 354 A N -1.909 120.831 122.820 -0.133 0.000 2.431 354 A HA 0.132 4.952 4.320 0.834 0.000 0.239 354 A C 1.044 178.568 177.584 -0.099 0.000 1.230 354 A CA -0.101 51.836 52.037 -0.167 0.000 0.928 354 A CB 0.217 19.088 19.000 -0.214 0.000 1.006 354 A HN 0.180 nan 8.150 nan 0.000 0.520 355 S N 0.548 116.247 115.700 -0.001 0.000 2.576 355 S HA 0.312 5.283 4.470 0.834 0.000 0.276 355 S C 1.156 175.854 174.600 0.163 0.000 1.339 355 S CA 0.641 58.880 58.200 0.064 0.000 1.039 355 S CB 0.583 63.818 63.200 0.059 0.000 0.902 355 S HN 0.637 nan 8.310 nan 0.000 0.516 356 T N 0.927 115.542 114.554 0.101 0.000 3.132 356 T HA 0.292 5.143 4.350 0.834 0.000 0.274 356 T C -0.015 174.775 174.700 0.149 0.000 1.011 356 T CA -0.577 61.585 62.100 0.104 0.000 0.899 356 T CB -0.314 68.559 68.868 0.008 0.000 1.089 356 T HN 0.450 nan 8.240 nan 0.000 0.543 357 N N 1.126 119.923 118.700 0.162 0.000 2.564 357 N HA 0.550 5.791 4.740 0.834 0.000 0.248 357 N C 1.146 176.675 175.510 0.032 0.000 0.986 357 N CA -0.036 53.065 53.050 0.085 0.000 0.921 357 N CB 1.563 40.064 38.487 0.023 0.000 1.136 357 N HN 0.213 nan 8.380 nan 0.000 0.509 358 A N 3.035 125.928 122.820 0.122 0.000 1.940 358 A HA -0.082 4.738 4.320 0.834 0.000 0.219 358 A C 1.899 179.430 177.584 -0.089 0.000 1.176 358 A CA 2.067 54.139 52.037 0.058 0.000 0.631 358 A CB -0.886 18.218 19.000 0.174 0.000 0.814 358 A HN 0.657 nan 8.150 nan 0.000 0.446 359 G N -1.252 107.530 108.800 -0.030 0.000 2.421 359 G HA2 -0.228 4.232 3.960 0.834 0.000 0.216 359 G HA3 -0.228 4.232 3.960 0.834 0.000 0.216 359 G C 1.583 176.466 174.900 -0.029 0.000 1.171 359 G CA 0.941 46.025 45.100 -0.026 0.000 0.775 359 G HN 0.486 nan 8.290 nan 0.000 0.543 360 Q N 0.501 120.295 119.800 -0.010 0.000 2.030 360 Q HA -0.149 4.691 4.340 0.834 0.000 0.204 360 Q C 3.060 179.093 176.000 0.055 0.000 0.986 360 Q CA 1.648 57.500 55.803 0.083 0.000 0.843 360 Q CB -0.724 28.046 28.738 0.053 0.000 0.904 360 Q HN 0.439 nan 8.270 nan 0.000 0.420 361 A N 1.891 124.566 122.820 -0.242 0.000 1.883 361 A HA -0.255 4.565 4.320 0.834 0.000 0.217 361 A C 1.975 179.449 177.584 -0.183 0.000 1.186 361 A CA 1.815 53.567 52.037 -0.476 0.000 0.624 361 A CB -0.984 17.070 19.000 -1.576 0.000 0.822 361 A HN 0.519 nan 8.150 nan 0.000 0.444 362 N N -0.333 118.273 118.700 -0.157 0.000 2.036 362 N HA -0.257 4.983 4.740 0.834 0.000 0.195 362 N C 1.884 177.415 175.510 0.035 0.000 1.037 362 N CA 2.607 55.637 53.050 -0.033 0.000 0.855 362 N CB -0.230 38.236 38.487 -0.035 0.000 1.033 362 N HN 0.592 nan 8.380 nan 0.000 0.423 363 E N 0.634 120.833 120.200 -0.001 0.000 2.031 363 E HA -0.152 4.698 4.350 0.834 0.000 0.193 363 E C 1.881 178.437 176.600 -0.073 0.000 0.994 363 E CA 1.303 57.661 56.400 -0.070 0.000 0.800 363 E CB -1.123 28.475 29.700 -0.170 0.000 0.752 363 E HN 0.488 nan 8.360 nan 0.000 0.447 364 F N -0.834 119.140 119.950 0.039 0.000 2.186 364 F HA 0.102 5.102 4.527 0.789 0.000 0.299 364 F C 2.190 178.066 175.800 0.126 0.000 1.090 364 F CA 1.316 59.359 58.000 0.073 0.000 1.307 364 F CB -0.316 38.695 39.000 0.019 0.000 1.019 364 F HN 0.290 nan 8.300 nan 0.000 0.489 365 F N 1.156 121.211 119.950 0.176 0.000 2.146 365 F HA -0.190 4.838 4.527 0.834 0.000 0.298 365 F C 2.203 178.161 175.800 0.263 0.000 1.096 365 F CA 1.442 59.559 58.000 0.194 0.000 1.275 365 F CB -0.487 38.548 39.000 0.057 0.000 1.008 365 F HN -0.154 nan 8.300 nan 0.000 0.480 366 N N 0.638 119.495 118.700 0.261 0.000 2.166 366 N HA -0.166 5.074 4.740 0.834 0.000 0.186 366 N C 1.720 177.288 175.510 0.097 0.000 1.019 366 N CA 1.464 54.625 53.050 0.186 0.000 0.856 366 N CB -0.456 38.117 38.487 0.144 0.000 0.993 366 N HN 0.469 nan 8.380 nan 0.000 0.426 367 E N -0.481 119.760 120.200 0.068 0.000 2.153 367 E HA -0.145 4.706 4.350 0.834 0.000 0.194 367 E C 1.484 178.127 176.600 0.071 0.000 0.988 367 E CA 0.644 57.066 56.400 0.037 0.000 0.811 367 E CB -0.113 29.587 29.700 -0.001 0.000 0.746 367 E HN 0.344 nan 8.360 nan 0.000 0.466 368 F N -0.088 119.835 119.950 -0.045 0.000 2.149 368 F HA -0.105 4.917 4.527 0.825 0.000 0.294 368 F C 1.933 177.696 175.800 -0.062 0.000 1.095 368 F CA 1.039 59.001 58.000 -0.064 0.000 1.276 368 F CB -0.277 38.641 39.000 -0.138 0.000 1.023 368 F HN 0.090 nan 8.300 nan 0.000 0.480 369 W N 1.408 122.364 121.300 -0.572 0.000 2.425 369 W HA -0.140 5.016 4.660 0.827 0.000 0.277 369 W C 2.291 178.629 176.519 -0.301 0.000 1.231 369 W CA 1.613 58.624 57.345 -0.556 0.000 1.248 369 W CB -0.230 29.034 29.460 -0.326 0.000 1.117 369 W HN 0.316 nan 8.180 nan 0.000 0.568 370 S N 0.154 115.798 115.700 -0.093 0.000 2.562 370 S HA 0.034 5.005 4.470 0.834 0.000 0.221 370 S C 0.791 175.294 174.600 -0.161 0.000 0.975 370 S CA -0.021 58.125 58.200 -0.091 0.000 0.918 370 S CB -0.628 62.564 63.200 -0.013 0.000 0.772 370 S HN 0.050 nan 8.310 nan 0.000 0.531 371 L N 3.191 124.283 121.223 -0.218 0.000 2.439 371 L HA 0.275 5.115 4.340 0.834 0.000 0.269 371 L C 0.735 177.460 176.870 -0.241 0.000 1.179 371 L CA -0.563 54.160 54.840 -0.195 0.000 0.828 371 L CB 0.538 42.504 42.059 -0.155 0.000 1.106 371 L HN 0.276 nan 8.230 nan 0.000 0.467 372 S N 1.292 116.859 115.700 -0.221 0.000 2.601 372 S HA 0.173 5.143 4.470 0.834 0.000 0.271 372 S C -0.317 174.026 174.600 -0.428 0.000 1.305 372 S CA -0.902 57.147 58.200 -0.251 0.000 1.022 372 S CB 1.210 64.308 63.200 -0.171 0.000 0.940 372 S HN 0.633 nan 8.310 nan 0.000 0.525 373 Q N 1.499 121.000 119.800 -0.498 0.000 2.286 373 Q HA 0.122 4.962 4.340 0.834 0.000 0.290 373 Q C -2.343 173.384 176.000 -0.454 0.000 1.049 373 Q CA -1.247 54.105 55.803 -0.752 0.000 0.923 373 Q CB -0.059 28.452 28.738 -0.379 0.000 1.183 373 Q HN 0.392 nan 8.270 nan 0.000 0.383 374 P HA -0.048 nan 4.420 nan 0.000 0.264 374 P C -1.045 176.202 177.300 -0.087 0.000 1.183 374 P CA 0.329 63.321 63.100 -0.180 0.000 0.763 374 P CB 0.789 32.434 31.700 -0.091 0.000 0.807 375 T N -0.676 113.857 114.554 -0.035 0.000 2.804 375 T HA 0.783 5.633 4.350 0.834 0.000 0.290 375 T C 0.203 174.921 174.700 0.030 0.000 1.099 375 T CA -0.171 61.927 62.100 -0.003 0.000 1.011 375 T CB 1.389 70.247 68.868 -0.017 0.000 1.291 375 T HN 0.709 nan 8.240 nan 0.000 0.523 376 G N 0.567 109.382 108.800 0.025 0.000 2.725 376 G HA2 -0.153 4.308 3.960 0.834 0.000 0.220 376 G HA3 -0.153 4.308 3.960 0.834 0.000 0.220 376 G C -0.016 174.879 174.900 -0.008 0.000 1.357 376 G CA 0.276 45.385 45.100 0.014 0.000 0.866 376 G HN 0.779 nan 8.290 nan 0.000 0.548 377 D N -0.756 119.583 120.400 -0.100 0.000 2.264 377 D HA 0.008 5.149 4.640 0.834 0.000 0.208 377 D C 1.484 177.577 176.300 -0.345 0.000 0.966 377 D CA 1.494 55.328 54.000 -0.278 0.000 0.864 377 D CB -0.047 40.466 40.800 -0.478 0.000 0.933 377 D HN 0.404 nan 8.370 nan 0.000 0.499 378 Y N 0.110 120.473 120.300 0.106 0.000 2.658 378 Y HA 0.186 5.240 4.550 0.841 0.000 0.276 378 Y C 1.696 177.709 175.900 0.188 0.000 1.167 378 Y CA -0.421 57.769 58.100 0.150 0.000 1.230 378 Y CB -0.061 38.489 38.460 0.149 0.000 1.144 378 Y HN -0.049 nan 8.280 nan 0.000 0.529 379 R N -1.335 119.312 120.500 0.246 0.000 2.276 379 R HA -0.164 4.676 4.340 0.834 0.000 0.203 379 R C 1.581 178.030 176.300 0.249 0.000 1.017 379 R CA 0.894 57.118 56.100 0.206 0.000 1.010 379 R CB -0.857 29.518 30.300 0.124 0.000 0.900 379 R HN 0.384 nan 8.270 nan 0.000 0.469 380 Y N 1.063 121.494 120.300 0.218 0.000 2.030 380 Y HA -0.339 4.712 4.550 0.835 0.000 0.274 380 Y C 1.956 178.076 175.900 0.365 0.000 1.153 380 Y CA 1.813 60.066 58.100 0.254 0.000 1.115 380 Y CB -0.710 37.886 38.460 0.227 0.000 0.969 380 Y HN 0.077 nan 8.280 nan 0.000 0.488 381 Y N 1.281 121.571 120.300 -0.017 0.000 2.206 381 Y HA -0.118 4.930 4.550 0.829 0.000 0.292 381 Y C 2.351 178.323 175.900 0.120 0.000 1.123 381 Y CA 1.831 59.898 58.100 -0.055 0.000 1.142 381 Y CB -0.767 37.803 38.460 0.184 0.000 1.006 381 Y HN 0.220 nan 8.280 nan 0.000 0.518 382 N N -0.041 118.797 118.700 0.230 0.000 2.084 382 N HA -0.147 5.094 4.740 0.834 0.000 0.190 382 N C 2.039 177.615 175.510 0.110 0.000 1.030 382 N CA 1.540 54.694 53.050 0.174 0.000 0.849 382 N CB -0.925 37.699 38.487 0.227 0.000 1.012 382 N HN 0.513 nan 8.380 nan 0.000 0.423 383 G N 0.188 109.047 108.800 0.098 0.000 2.408 383 G HA2 -0.160 4.300 3.960 0.834 0.000 0.217 383 G HA3 -0.160 4.300 3.960 0.834 0.000 0.217 383 G C 1.803 176.766 174.900 0.106 0.000 1.150 383 G CA 0.775 45.935 45.100 0.100 0.000 0.776 383 G HN 0.259 nan 8.290 nan 0.000 0.542 384 S N 0.491 116.193 115.700 0.003 0.000 2.356 384 S HA -0.010 4.960 4.470 0.834 0.000 0.223 384 S C 2.300 176.793 174.600 -0.178 0.000 1.032 384 S CA 0.840 59.022 58.200 -0.029 0.000 1.005 384 S CB -0.270 62.938 63.200 0.013 0.000 0.867 384 S HN 0.300 nan 8.310 nan 0.000 0.449 385 L N -0.295 120.753 121.223 -0.291 0.000 2.093 385 L HA -0.109 4.731 4.340 0.834 0.000 0.208 385 L C 2.315 179.160 176.870 -0.041 0.000 1.085 385 L CA 1.378 56.035 54.840 -0.305 0.000 0.755 385 L CB -0.572 41.293 42.059 -0.324 0.000 0.904 385 L HN 0.333 nan 8.230 nan 0.000 0.435 386 Y N 0.501 120.797 120.300 -0.007 0.000 2.128 386 Y HA -0.376 4.671 4.550 0.829 0.000 0.284 386 Y C 2.717 178.717 175.900 0.168 0.000 1.154 386 Y CA 2.116 60.306 58.100 0.149 0.000 1.149 386 Y CB -0.062 38.470 38.460 0.120 0.000 0.976 386 Y HN 0.111 nan 8.280 nan 0.000 0.505 387 M N 0.031 119.774 119.600 0.239 0.000 2.067 387 M HA -0.204 4.777 4.480 0.834 0.000 0.260 387 M C 1.924 178.307 176.300 0.138 0.000 1.069 387 M CA 1.879 57.305 55.300 0.209 0.000 1.117 387 M CB -0.718 32.042 32.600 0.266 0.000 1.334 387 M HN 0.359 nan 8.290 nan 0.000 0.407 388 L N -0.251 121.017 121.223 0.074 0.000 2.012 388 L HA -0.201 4.639 4.340 0.834 0.000 0.210 388 L C 2.619 179.562 176.870 0.123 0.000 1.073 388 L CA 1.348 56.242 54.840 0.090 0.000 0.748 388 L CB -1.230 40.796 42.059 -0.056 0.000 0.891 388 L HN 0.490 nan 8.230 nan 0.000 0.431 389 A N -0.521 122.314 122.820 0.025 0.000 1.908 389 A HA -0.251 4.569 4.320 0.834 0.000 0.218 389 A C 2.317 179.924 177.584 0.038 0.000 1.181 389 A CA 1.750 53.744 52.037 -0.072 0.000 0.627 389 A CB -0.445 18.305 19.000 -0.416 0.000 0.818 389 A HN 0.291 nan 8.150 nan 0.000 0.445 390 M N -0.477 119.175 119.600 0.088 0.000 2.149 390 M HA -0.112 4.868 4.480 0.834 0.000 0.261 390 M C 2.142 178.571 176.300 0.215 0.000 1.064 390 M CA 1.356 56.769 55.300 0.188 0.000 1.102 390 M CB -1.361 31.275 32.600 0.061 0.000 1.369 390 M HN 0.434 nan 8.290 nan 0.000 0.408 391 L N -1.682 119.645 121.223 0.174 0.000 2.027 391 L HA -0.230 4.610 4.340 0.834 0.000 0.206 391 L C 2.601 179.582 176.870 0.185 0.000 1.074 391 L CA 1.026 55.968 54.840 0.170 0.000 0.745 391 L CB -1.054 41.114 42.059 0.183 0.000 0.898 391 L HN 0.333 nan 8.230 nan 0.000 0.433 392 H N -0.262 118.930 119.070 0.205 0.000 2.387 392 H HA -0.085 4.973 4.556 0.835 0.000 0.299 392 H C 2.116 177.510 175.328 0.111 0.000 1.090 392 H CA 2.014 58.138 56.048 0.126 0.000 1.332 392 H CB 0.050 29.776 29.762 -0.060 0.000 1.386 392 H HN 0.349 nan 8.280 nan 0.000 0.516 393 V N -0.487 119.581 119.914 0.257 0.000 3.649 393 V HA 0.104 4.724 4.120 0.834 0.000 0.275 393 V C 1.539 177.767 176.094 0.223 0.000 1.281 393 V CA 0.978 63.426 62.300 0.247 0.000 1.143 393 V CB 0.009 32.103 31.823 0.452 0.000 0.892 393 V HN 0.316 nan 8.190 nan 0.000 0.441 394 S N -0.773 115.063 115.700 0.227 0.000 2.578 394 S HA 0.481 5.451 4.470 0.834 0.000 0.231 394 S C 1.572 176.257 174.600 0.142 0.000 0.994 394 S CA 0.532 58.846 58.200 0.189 0.000 0.956 394 S CB 0.366 63.704 63.200 0.230 0.000 0.870 394 S HN 1.742 nan 8.310 nan 0.000 0.494 395 G N 1.743 110.646 108.800 0.171 0.000 2.160 395 G HA2 -0.315 4.145 3.960 0.834 0.000 0.251 395 G HA3 -0.315 4.145 3.960 0.834 0.000 0.251 395 G C 0.350 175.294 174.900 0.074 0.000 1.008 395 G CA 0.460 45.673 45.100 0.189 0.000 0.724 395 G HN 0.618 nan 8.290 nan 0.000 0.514 396 N N -1.182 117.573 118.700 0.092 0.000 2.299 396 N HA 0.264 5.504 4.740 0.834 0.000 0.187 396 N C 0.286 175.797 175.510 0.001 0.000 1.099 396 N CA -0.283 52.778 53.050 0.018 0.000 0.867 396 N CB 0.246 38.761 38.487 0.048 0.000 0.974 396 N HN 0.352 nan 8.380 nan 0.000 0.477 397 F N 2.495 122.402 119.950 -0.071 0.000 2.423 397 F HA 0.319 5.348 4.527 0.837 0.000 0.356 397 F C -0.112 175.637 175.800 -0.085 0.000 1.170 397 F CA -0.373 57.590 58.000 -0.062 0.000 1.163 397 F CB 0.034 38.895 39.000 -0.232 0.000 1.318 397 F HN -0.297 nan 8.300 nan 0.000 0.569 398 K N 4.538 124.830 120.400 -0.180 0.000 2.340 398 K HA 0.463 5.283 4.320 0.834 0.000 0.244 398 K C -1.420 175.155 176.600 -0.042 0.000 0.973 398 K CA -0.968 55.074 56.287 -0.408 0.000 0.828 398 K CB 1.981 33.896 32.500 -0.976 0.000 1.226 398 K HN 0.163 nan 8.250 nan 0.000 0.437 399 F N 1.934 121.721 119.950 -0.271 0.000 2.405 399 F HA 0.286 5.313 4.527 0.833 0.000 0.355 399 F C -0.381 175.241 175.800 -0.296 0.000 1.121 399 F CA -1.039 56.738 58.000 -0.373 0.000 1.112 399 F CB 0.335 39.062 39.000 -0.455 0.000 1.126 399 F HN 0.329 nan 8.300 nan 0.000 0.481 400 Y N 2.668 122.960 120.300 -0.014 0.000 2.434 400 Y HA 0.277 5.327 4.550 0.833 0.000 0.341 400 Y C 0.610 176.616 175.900 0.176 0.000 0.965 400 Y CA -0.802 57.311 58.100 0.021 0.000 1.205 400 Y CB 0.392 38.737 38.460 -0.193 0.000 1.121 400 Y HN 0.402 nan 8.280 nan 0.000 0.507 401 N N 2.598 121.496 118.700 0.331 0.000 2.518 401 N HA 0.050 5.291 4.740 0.834 0.000 0.266 401 N C -0.420 175.106 175.510 0.027 0.000 1.196 401 N CA -0.148 53.044 53.050 0.236 0.000 0.947 401 N CB 0.474 39.096 38.487 0.226 0.000 1.098 401 N HN 0.666 nan 8.380 nan 0.000 0.450 402 N N -0.713 117.922 118.700 -0.108 0.000 2.467 402 N HA 0.208 5.448 4.740 0.834 0.000 0.262 402 N C -0.249 174.874 175.510 -0.646 0.000 1.234 402 N CA -0.031 52.785 53.050 -0.390 0.000 0.952 402 N CB 0.654 38.836 38.487 -0.509 0.000 1.158 402 N HN 0.444 nan 8.380 nan 0.000 0.463 403 T N -1.148 112.982 114.554 -0.707 0.000 2.823 403 T HA 0.665 5.515 4.350 0.834 0.000 0.279 403 T C -0.657 173.563 174.700 -0.799 0.000 0.998 403 T CA -0.653 61.100 62.100 -0.579 0.000 0.994 403 T CB 0.323 69.037 68.868 -0.257 0.000 0.960 403 T HN 0.218 nan 8.240 nan 0.000 0.448 404 F N 0.000 119.917 119.950 -0.055 0.000 2.286 404 F HA 0.000 5.027 4.527 0.833 0.000 0.279 404 F CA 0.000 57.964 58.000 -0.060 0.000 1.383 404 F CB 0.000 38.970 39.000 -0.051 0.000 1.145 404 F HN 0.000 nan 8.300 nan 0.000 0.574