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 2beu_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPQFPGASAE FIDKLEFIQP NVISGIPIYR VMDRQGQIIN PSEDPHLPKE DATA SEQUENCE KVLKLYKSMT LLNTMDRILY ESQRQGRISF YMTNYGEEGT HVGSAAALDN DATA SEQUENCE TDLVFGQYRE AGVLMYRDYP LELFMAQCYG NISDLGKGRQ MPVHYGCKER DATA SEQUENCE HFVTISSPLA TQIPQAVGAA YAAKRANANR VVICYFGEGA ASEGDAHAGF DATA SEQUENCE NFAATLECPI IFFCRNNGYA ISTPTSEQYR GDGIAARGPG YGIMSIRVDG DATA SEQUENCE NDVFAVYNAT KEARRRAVAE NQPFLIEAMT YRIGHHSTSD DSSAYRXXXX DATA SEQUENCE XNYWDKQDHP ISRLRHYLLS QGWWDEEQEK AWRKQSRRKV MEAFEQAERK DATA SEQUENCE PKPNPNLLFS DVYQEMPAQL RKQQESLARH LQTYGEHYPL DHFDK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.565 176.600 -0.059 0.000 0.988 6 K CA 0.000 56.315 56.287 0.046 0.000 0.838 6 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 7 P HA 0.050 nan 4.420 nan 0.000 0.269 7 P C -0.228 176.884 177.300 -0.313 0.000 1.209 7 P CA -0.245 62.528 63.100 -0.546 0.000 0.776 7 P CB 0.662 31.975 31.700 -0.645 0.000 0.876 8 Q N 0.749 120.266 119.800 -0.473 0.000 2.217 8 Q HA 0.190 4.531 4.340 0.001 0.000 0.217 8 Q C 0.043 175.872 176.000 -0.285 0.000 0.844 8 Q CA -0.041 55.555 55.803 -0.345 0.000 0.957 8 Q CB 0.057 28.605 28.738 -0.317 0.000 1.127 8 Q HN 0.484 nan 8.270 nan 0.000 0.503 9 F N 2.706 122.630 119.950 -0.043 0.000 2.572 9 F HA 0.047 4.574 4.527 0.001 0.000 0.370 9 F C -0.762 175.017 175.800 -0.036 0.000 1.103 9 F CA -1.265 56.717 58.000 -0.030 0.000 1.286 9 F CB 0.009 38.992 39.000 -0.029 0.000 1.105 9 F HN -0.020 nan 8.300 nan 0.000 0.583 10 P HA -0.067 nan 4.420 nan 0.000 0.220 10 P C 1.569 178.905 177.300 0.059 0.000 1.148 10 P CA 1.209 64.350 63.100 0.068 0.000 0.803 10 P CB -0.031 31.700 31.700 0.051 0.000 0.782 11 G N -0.887 107.960 108.800 0.077 0.000 2.572 11 G HA2 0.291 4.251 3.960 0.001 0.000 0.216 11 G HA3 0.291 4.251 3.960 0.001 0.000 0.216 11 G C 0.476 175.382 174.900 0.010 0.000 1.133 11 G CA 0.655 45.773 45.100 0.029 0.000 0.791 11 G HN 0.606 nan 8.290 nan 0.000 0.538 12 A N -0.915 121.919 122.820 0.024 0.000 2.594 12 A HA 0.680 5.000 4.320 0.001 0.000 0.295 12 A C -0.681 176.904 177.584 0.000 0.000 1.071 12 A CA -0.309 51.727 52.037 -0.002 0.000 0.685 12 A CB 1.245 20.229 19.000 -0.025 0.000 1.285 12 A HN 0.375 nan 8.150 nan 0.000 0.405 13 S N 0.392 116.080 115.700 -0.020 0.000 2.422 13 S HA 0.760 5.230 4.470 0.001 0.000 0.308 13 S C -0.204 174.367 174.600 -0.048 0.000 1.097 13 S CA 0.453 58.634 58.200 -0.033 0.000 1.099 13 S CB 0.147 63.329 63.200 -0.029 0.000 0.976 13 S HN 2.319 nan 8.310 nan 0.000 0.471 14 A N 4.370 127.146 122.820 -0.074 0.000 2.566 14 A HA 0.659 4.979 4.320 0.001 0.000 0.290 14 A C -1.194 176.296 177.584 -0.157 0.000 1.071 14 A CA -0.893 51.088 52.037 -0.093 0.000 0.658 14 A CB 0.820 19.769 19.000 -0.085 0.000 1.285 14 A HN 0.655 nan 8.150 nan 0.000 0.427 15 E N -0.109 120.009 120.200 -0.137 0.000 2.254 15 E HA 0.562 4.913 4.350 0.001 0.000 0.261 15 E C -1.036 175.447 176.600 -0.195 0.000 1.051 15 E CA -0.345 55.961 56.400 -0.157 0.000 0.902 15 E CB 0.888 30.562 29.700 -0.042 0.000 1.168 15 E HN 0.468 nan 8.360 nan 0.000 0.423 16 F N 0.615 120.582 119.950 0.028 0.000 2.382 16 F HA 0.344 4.872 4.527 0.001 0.000 0.331 16 F C 0.705 176.507 175.800 0.004 0.000 1.121 16 F CA -0.372 57.644 58.000 0.026 0.000 1.183 16 F CB 0.765 39.782 39.000 0.029 0.000 1.207 16 F HN 0.197 nan 8.300 nan 0.000 0.555 17 I N 1.658 122.364 120.570 0.226 0.000 2.608 17 I HA 0.220 4.390 4.170 0.001 0.000 0.295 17 I C -0.484 175.677 176.117 0.073 0.000 1.049 17 I CA -0.671 60.691 61.300 0.104 0.000 1.063 17 I CB 1.661 39.686 38.000 0.042 0.000 1.248 17 I HN 0.678 nan 8.210 nan 0.000 0.424 18 D N 5.450 125.871 120.400 0.035 0.000 2.368 18 D HA 0.160 4.800 4.640 0.001 0.000 0.218 18 D C -0.473 175.820 176.300 -0.012 0.000 1.112 18 D CA 0.041 54.043 54.000 0.003 0.000 0.834 18 D CB 0.161 40.957 40.800 -0.006 0.000 0.953 18 D HN 0.306 nan 8.370 nan 0.000 0.505 19 K N 0.283 120.675 120.400 -0.015 0.000 2.464 19 K HA 0.374 4.694 4.320 0.001 0.000 0.253 19 K C -1.140 175.428 176.600 -0.054 0.000 0.933 19 K CA -0.941 55.331 56.287 -0.026 0.000 0.801 19 K CB 2.982 35.472 32.500 -0.016 0.000 1.271 19 K HN -0.005 nan 8.250 nan 0.000 0.430 20 L N 3.152 124.333 121.223 -0.071 0.000 2.313 20 L HA 0.226 4.566 4.340 0.001 0.000 0.282 20 L C -0.922 175.857 176.870 -0.153 0.000 1.092 20 L CA 0.340 55.093 54.840 -0.144 0.000 0.831 20 L CB 0.194 42.179 42.059 -0.124 0.000 1.159 20 L HN 0.632 nan 8.230 nan 0.000 0.442 21 E N 5.636 125.693 120.200 -0.237 0.000 2.317 21 E HA 0.220 4.571 4.350 0.001 0.000 0.270 21 E C -1.392 175.064 176.600 -0.240 0.000 0.899 21 E CA -0.551 55.759 56.400 -0.149 0.000 0.814 21 E CB 1.368 31.032 29.700 -0.059 0.000 1.296 21 E HN 0.369 nan 8.360 nan 0.000 0.404 22 F N 1.718 121.666 119.950 -0.003 0.000 2.471 22 F HA 0.170 4.698 4.527 0.001 0.000 0.353 22 F C 0.742 176.538 175.800 -0.007 0.000 1.113 22 F CA -0.433 57.563 58.000 -0.007 0.000 1.262 22 F CB 0.384 39.380 39.000 -0.008 0.000 1.146 22 F HN 0.361 nan 8.300 nan 0.000 0.578 23 I N 3.304 123.973 120.570 0.164 0.000 2.379 23 I HA 0.081 4.252 4.170 0.001 0.000 0.290 23 I C 0.125 176.300 176.117 0.098 0.000 1.063 23 I CA -0.055 61.298 61.300 0.089 0.000 1.351 23 I CB 0.316 38.342 38.000 0.044 0.000 1.410 23 I HN 0.423 nan 8.210 nan 0.000 0.505 24 Q N 7.512 127.355 119.800 0.072 0.000 2.267 24 Q HA 0.364 4.705 4.340 0.001 0.000 0.255 24 Q C -1.999 174.020 176.000 0.031 0.000 0.923 24 Q CA -1.624 54.209 55.803 0.050 0.000 0.925 24 Q CB 1.174 29.939 28.738 0.044 0.000 1.195 24 Q HN 0.396 nan 8.270 nan 0.000 0.417 25 P HA 0.035 nan 4.420 nan 0.000 0.269 25 P C -0.805 176.506 177.300 0.018 0.000 1.215 25 P CA 0.028 63.138 63.100 0.016 0.000 0.780 25 P CB 0.489 32.198 31.700 0.015 0.000 0.898 26 N N 1.165 119.874 118.700 0.016 0.000 3.322 26 N HA 0.133 4.873 4.740 0.001 0.000 0.290 26 N C 0.642 176.166 175.510 0.023 0.000 1.297 26 N CA -0.421 52.640 53.050 0.018 0.000 1.167 26 N CB 0.444 38.940 38.487 0.015 0.000 1.434 26 N HN 0.092 nan 8.380 nan 0.000 0.526 27 V N 0.173 120.104 119.914 0.028 0.000 2.599 27 V HA -0.090 4.031 4.120 0.001 0.000 0.245 27 V C 2.136 178.254 176.094 0.041 0.000 1.046 27 V CA 0.673 62.996 62.300 0.038 0.000 1.065 27 V CB -0.133 31.719 31.823 0.049 0.000 0.703 27 V HN 0.507 nan 8.190 nan 0.000 0.464 28 I N 0.529 121.119 120.570 0.034 0.000 2.315 28 I HA -0.057 4.114 4.170 0.001 0.000 0.248 28 I C 1.055 177.191 176.117 0.033 0.000 1.117 28 I CA 1.203 62.523 61.300 0.033 0.000 1.404 28 I CB -1.009 37.007 38.000 0.026 0.000 1.071 28 I HN 0.299 nan 8.210 nan 0.000 0.419 29 S N 1.502 117.220 115.700 0.029 0.000 2.468 29 S HA 0.581 5.052 4.470 0.001 0.000 0.190 29 S C 0.605 175.222 174.600 0.029 0.000 1.445 29 S CA -0.632 57.585 58.200 0.029 0.000 1.084 29 S CB 0.614 63.829 63.200 0.025 0.000 1.175 29 S HN 0.371 nan 8.310 nan 0.000 0.484 30 G N 1.305 110.125 108.800 0.034 0.000 2.516 30 G HA2 0.519 4.480 3.960 0.001 0.000 0.276 30 G HA3 0.519 4.480 3.960 0.001 0.000 0.276 30 G C 0.057 174.974 174.900 0.028 0.000 1.390 30 G CA -1.021 44.097 45.100 0.030 0.000 1.050 30 G HN 0.621 nan 8.290 nan 0.000 0.519 31 I N 2.700 123.283 120.570 0.021 0.000 2.668 31 I HA 0.074 4.244 4.170 0.001 0.000 0.285 31 I C -1.367 174.772 176.117 0.037 0.000 1.168 31 I CA -1.062 60.251 61.300 0.021 0.000 1.424 31 I CB 0.847 38.852 38.000 0.009 0.000 1.377 31 I HN 0.274 nan 8.210 nan 0.000 0.560 32 P HA 0.186 nan 4.420 nan 0.000 0.272 32 P C -0.644 176.706 177.300 0.082 0.000 1.240 32 P CA -0.082 63.055 63.100 0.062 0.000 0.791 32 P CB 0.890 32.627 31.700 0.063 0.000 0.978 33 I N 1.414 122.043 120.570 0.099 0.000 2.328 33 I HA 0.162 4.333 4.170 0.001 0.000 0.287 33 I C 0.205 176.419 176.117 0.162 0.000 1.012 33 I CA -1.014 60.356 61.300 0.117 0.000 1.195 33 I CB 0.476 38.538 38.000 0.102 0.000 1.350 33 I HN 0.282 nan 8.210 nan 0.000 0.464 34 Y N 8.056 128.380 120.300 0.040 0.000 2.526 34 Y HA 0.294 4.845 4.550 0.001 0.000 0.330 34 Y C 0.015 175.950 175.900 0.058 0.000 1.156 34 Y CA -0.093 58.034 58.100 0.045 0.000 1.419 34 Y CB 0.332 38.816 38.460 0.039 0.000 1.250 34 Y HN 0.511 nan 8.280 nan 0.000 0.540 35 R N 5.112 125.398 120.500 -0.356 0.000 2.621 35 R HA 0.514 4.854 4.340 0.001 0.000 0.284 35 R C -1.325 174.717 176.300 -0.431 0.000 0.998 35 R CA -0.512 55.394 56.100 -0.324 0.000 0.895 35 R CB 1.623 31.869 30.300 -0.090 0.000 1.195 35 R HN 0.693 nan 8.270 nan 0.000 0.450 36 V N 3.940 123.649 119.914 -0.342 0.000 2.690 36 V HA 0.160 4.280 4.120 0.001 0.000 0.240 36 V C 0.816 176.883 176.094 -0.045 0.000 1.078 36 V CA 0.800 62.986 62.300 -0.189 0.000 1.102 36 V CB 0.175 31.936 31.823 -0.103 0.000 0.800 36 V HN 0.741 nan 8.190 nan 0.000 0.479 37 M N 0.845 120.441 119.600 -0.007 0.000 2.528 37 M HA 0.667 5.147 4.480 0.001 0.000 0.321 37 M C -0.832 175.482 176.300 0.023 0.000 1.153 37 M CA -0.898 54.427 55.300 0.041 0.000 0.951 37 M CB 1.756 34.419 32.600 0.106 0.000 1.705 37 M HN 0.209 nan 8.290 nan 0.000 0.451 38 D N 1.696 122.115 120.400 0.032 0.000 2.414 38 D HA 0.211 4.851 4.640 0.001 0.000 0.259 38 D C 0.474 176.792 176.300 0.029 0.000 1.269 38 D CA -0.371 53.642 54.000 0.021 0.000 1.028 38 D CB 0.638 41.444 40.800 0.010 0.000 1.093 38 D HN 0.747 nan 8.370 nan 0.000 0.545 39 R N -1.500 119.009 120.500 0.015 0.000 2.237 39 R HA -0.023 4.317 4.340 0.001 0.000 0.219 39 R C 1.146 177.451 176.300 0.007 0.000 1.080 39 R CA 0.773 56.885 56.100 0.021 0.000 0.995 39 R CB 0.001 30.297 30.300 -0.007 0.000 0.875 39 R HN 0.361 nan 8.270 nan 0.000 0.462 40 Q N -0.630 119.140 119.800 -0.051 0.000 2.322 40 Q HA 0.158 4.499 4.340 0.001 0.000 0.203 40 Q C 0.763 176.745 176.000 -0.030 0.000 0.923 40 Q CA 0.564 56.262 55.803 -0.175 0.000 0.949 40 Q CB 0.749 29.381 28.738 -0.176 0.000 1.039 40 Q HN 0.437 nan 8.270 nan 0.000 0.496 41 G N 1.185 110.044 108.800 0.098 0.000 2.203 41 G HA2 -0.258 3.703 3.960 0.001 0.000 0.263 41 G HA3 -0.258 3.703 3.960 0.001 0.000 0.263 41 G C -0.020 175.010 174.900 0.217 0.000 1.012 41 G CA 0.150 45.366 45.100 0.194 0.000 0.749 41 G HN 0.224 nan 8.290 nan 0.000 0.512 42 Q N -0.163 119.706 119.800 0.116 0.000 2.261 42 Q HA 0.434 4.774 4.340 0.001 0.000 0.252 42 Q C 0.968 177.032 176.000 0.107 0.000 0.915 42 Q CA -0.724 55.140 55.803 0.101 0.000 0.915 42 Q CB 1.200 29.958 28.738 0.034 0.000 1.204 42 Q HN 0.310 nan 8.270 nan 0.000 0.421 43 I N 3.350 123.988 120.570 0.113 0.000 2.618 43 I HA -0.064 4.107 4.170 0.001 0.000 0.284 43 I C 1.623 177.758 176.117 0.031 0.000 1.146 43 I CA 0.363 61.700 61.300 0.062 0.000 1.425 43 I CB 0.080 38.096 38.000 0.027 0.000 1.383 43 I HN 0.662 nan 8.210 nan 0.000 0.562 44 I N 4.447 125.027 120.570 0.016 0.000 2.480 44 I HA -0.075 4.096 4.170 0.001 0.000 0.251 44 I C 0.733 176.861 176.117 0.018 0.000 1.124 44 I CA 0.803 62.111 61.300 0.014 0.000 1.444 44 I CB 0.002 38.006 38.000 0.006 0.000 1.098 44 I HN 0.587 nan 8.210 nan 0.000 0.428 45 N N 0.252 118.962 118.700 0.017 0.000 2.577 45 N HA 0.215 4.955 4.740 0.001 0.000 0.275 45 N C -2.184 173.342 175.510 0.026 0.000 1.091 45 N CA -1.972 51.096 53.050 0.030 0.000 0.843 45 N CB 1.581 40.097 38.487 0.048 0.000 1.295 45 N HN -0.259 nan 8.380 nan 0.000 0.530 46 P HA -0.164 nan 4.420 nan 0.000 0.217 46 P C 1.095 178.426 177.300 0.052 0.000 1.148 46 P CA 1.422 64.546 63.100 0.039 0.000 0.834 46 P CB 0.238 31.974 31.700 0.060 0.000 0.783 47 S N -1.417 114.316 115.700 0.056 0.000 2.507 47 S HA -0.085 4.386 4.470 0.001 0.000 0.235 47 S C 1.529 176.166 174.600 0.062 0.000 0.988 47 S CA 0.827 59.066 58.200 0.064 0.000 0.944 47 S CB -0.694 62.540 63.200 0.057 0.000 0.762 47 S HN 0.135 nan 8.310 nan 0.000 0.526 48 E N 1.157 121.389 120.200 0.052 0.000 2.472 48 E HA 0.145 4.495 4.350 0.001 0.000 0.196 48 E C -0.189 176.407 176.600 -0.007 0.000 1.033 48 E CA -0.010 56.435 56.400 0.076 0.000 0.886 48 E CB -0.202 29.583 29.700 0.142 0.000 0.944 48 E HN 0.545 nan 8.360 nan 0.000 0.492 49 D N 2.636 122.968 120.400 -0.113 0.000 2.434 49 D HA -0.029 4.612 4.640 0.001 0.000 0.252 49 D C -1.352 174.745 176.300 -0.338 0.000 1.185 49 D CA -1.494 52.298 54.000 -0.346 0.000 0.886 49 D CB 1.235 41.686 40.800 -0.582 0.000 1.148 49 D HN -0.066 nan 8.370 nan 0.000 0.483 50 P HA -0.054 nan 4.420 nan 0.000 0.241 50 P C -0.426 176.799 177.300 -0.125 0.000 1.191 50 P CA 0.251 63.265 63.100 -0.143 0.000 0.771 50 P CB -0.148 31.480 31.700 -0.119 0.000 0.929 51 H N -0.939 118.028 119.070 -0.172 0.000 2.527 51 H HA -0.131 4.425 4.556 0.001 0.000 0.321 51 H C 0.059 175.363 175.328 -0.040 0.000 1.092 51 H CA -0.414 55.589 56.048 -0.076 0.000 1.118 51 H CB -2.242 27.515 29.762 -0.009 0.000 1.536 51 H HN 0.232 nan 8.280 nan 0.000 0.407 52 L N 1.531 122.707 121.223 -0.077 0.000 2.490 52 L HA 0.112 4.453 4.340 0.001 0.000 0.274 52 L C -1.210 175.742 176.870 0.137 0.000 1.201 52 L CA -1.645 53.181 54.840 -0.023 0.000 0.869 52 L CB 0.085 42.064 42.059 -0.132 0.000 1.123 52 L HN 0.155 nan 8.230 nan 0.000 0.484 53 P HA 0.023 nan 4.420 nan 0.000 0.272 53 P C 0.268 177.489 177.300 -0.132 0.000 1.230 53 P CA -0.488 62.634 63.100 0.037 0.000 0.788 53 P CB 0.756 32.451 31.700 -0.007 0.000 0.949 54 K N 1.591 121.684 120.400 -0.511 0.000 2.059 54 K HA -0.231 4.090 4.320 0.001 0.000 0.212 54 K C 1.676 177.942 176.600 -0.556 0.000 1.050 54 K CA 1.890 57.448 56.287 -1.214 0.000 0.927 54 K CB -0.076 31.546 32.500 -1.464 0.000 0.714 54 K HN 0.461 nan 8.250 nan 0.000 0.447 55 E N 0.915 120.920 120.200 -0.324 0.000 2.106 55 E HA -0.233 4.118 4.350 0.001 0.000 0.192 55 E C 1.902 178.438 176.600 -0.107 0.000 0.984 55 E CA 1.272 57.558 56.400 -0.191 0.000 0.806 55 E CB -0.270 29.350 29.700 -0.133 0.000 0.750 55 E HN 0.368 nan 8.360 nan 0.000 0.458 56 K N 1.147 121.511 120.400 -0.060 0.000 2.057 56 K HA -0.065 4.256 4.320 0.001 0.000 0.206 56 K C 2.226 178.868 176.600 0.070 0.000 1.050 56 K CA 1.193 57.498 56.287 0.030 0.000 0.935 56 K CB 0.101 32.627 32.500 0.044 0.000 0.715 56 K HN -0.004 nan 8.250 nan 0.000 0.439 57 V N 1.513 121.472 119.914 0.075 0.000 2.427 57 V HA -0.219 3.902 4.120 0.001 0.000 0.248 57 V C 2.241 178.387 176.094 0.088 0.000 1.051 57 V CA 1.443 63.851 62.300 0.180 0.000 1.048 57 V CB -0.380 31.717 31.823 0.458 0.000 0.666 57 V HN 0.309 nan 8.190 nan 0.000 0.456 58 L N -0.077 121.130 121.223 -0.026 0.000 2.093 58 L HA -0.189 4.151 4.340 0.001 0.000 0.208 58 L C 2.605 179.408 176.870 -0.112 0.000 1.085 58 L CA 1.803 56.568 54.840 -0.126 0.000 0.755 58 L CB -0.542 41.402 42.059 -0.191 0.000 0.904 58 L HN 0.316 nan 8.230 nan 0.000 0.435 59 K N 0.618 120.985 120.400 -0.055 0.000 2.097 59 K HA -0.178 4.142 4.320 0.001 0.000 0.206 59 K C 2.112 178.766 176.600 0.090 0.000 1.049 59 K CA 1.206 57.478 56.287 -0.026 0.000 0.933 59 K CB -0.040 32.449 32.500 -0.019 0.000 0.717 59 K HN 0.232 nan 8.250 nan 0.000 0.442 60 L N -0.144 121.173 121.223 0.157 0.000 2.046 60 L HA -0.195 4.145 4.340 0.001 0.000 0.208 60 L C 2.506 179.422 176.870 0.076 0.000 1.077 60 L CA 1.367 56.302 54.840 0.158 0.000 0.747 60 L CB -0.641 41.468 42.059 0.084 0.000 0.896 60 L HN 0.248 nan 8.230 nan 0.000 0.432 61 Y N 1.113 121.352 120.300 -0.102 0.000 2.133 61 Y HA -0.226 4.325 4.550 0.001 0.000 0.287 61 Y C 2.547 178.362 175.900 -0.140 0.000 1.134 61 Y CA 1.554 59.550 58.100 -0.174 0.000 1.133 61 Y CB -0.095 38.156 38.460 -0.349 0.000 0.987 61 Y HN -0.040 nan 8.280 nan 0.000 0.502 62 K N -0.367 119.864 120.400 -0.282 0.000 2.147 62 K HA -0.124 4.196 4.320 0.001 0.000 0.205 62 K C 2.199 178.821 176.600 0.037 0.000 1.049 62 K CA 1.432 57.537 56.287 -0.302 0.000 0.936 62 K CB -0.179 31.908 32.500 -0.688 0.000 0.722 62 K HN 0.223 nan 8.250 nan 0.000 0.446 63 S N 0.854 116.571 115.700 0.029 0.000 2.368 63 S HA -0.114 4.356 4.470 0.001 0.000 0.225 63 S C 1.885 176.529 174.600 0.073 0.000 1.030 63 S CA 1.104 59.368 58.200 0.107 0.000 0.999 63 S CB -0.094 63.219 63.200 0.187 0.000 0.844 63 S HN 0.191 nan 8.310 nan 0.000 0.459 64 M N 1.881 121.479 119.600 -0.002 0.000 2.115 64 M HA -0.132 4.348 4.480 0.001 0.000 0.258 64 M C 2.620 178.900 176.300 -0.034 0.000 1.071 64 M CA 2.326 57.603 55.300 -0.037 0.000 1.100 64 M CB -2.594 29.928 32.600 -0.129 0.000 1.292 64 M HN 0.542 nan 8.290 nan 0.000 0.415 65 T N -0.741 113.751 114.554 -0.104 0.000 2.821 65 T HA -0.077 4.273 4.350 0.001 0.000 0.267 65 T C 1.917 176.634 174.700 0.028 0.000 1.046 65 T CA 1.019 63.091 62.100 -0.046 0.000 1.139 65 T CB -0.711 68.121 68.868 -0.060 0.000 0.871 65 T HN 0.193 nan 8.240 nan 0.000 0.454 66 L N 0.628 121.925 121.223 0.123 0.000 2.046 66 L HA 0.151 4.491 4.340 0.001 0.000 0.208 66 L C 2.309 179.181 176.870 0.003 0.000 1.077 66 L CA 1.328 56.204 54.840 0.060 0.000 0.747 66 L CB -1.076 41.093 42.059 0.182 0.000 0.896 66 L HN 0.268 nan 8.230 nan 0.000 0.432 67 L N -0.063 121.167 121.223 0.012 0.000 2.042 67 L HA -0.252 4.088 4.340 0.001 0.000 0.210 67 L C 2.353 179.241 176.870 0.030 0.000 1.076 67 L CA 1.955 56.782 54.840 -0.022 0.000 0.749 67 L CB -1.136 40.926 42.059 0.007 0.000 0.893 67 L HN 0.519 nan 8.230 nan 0.000 0.432 68 N N -1.387 117.353 118.700 0.067 0.000 2.120 68 N HA -0.191 4.550 4.740 0.001 0.000 0.188 68 N C 1.568 177.138 175.510 0.100 0.000 1.024 68 N CA 1.959 55.096 53.050 0.144 0.000 0.852 68 N CB 0.046 38.595 38.487 0.104 0.000 1.003 68 N HN 0.436 nan 8.380 nan 0.000 0.424 69 T N 1.467 116.024 114.554 0.004 0.000 2.708 69 T HA -0.146 4.204 4.350 0.001 0.000 0.266 69 T C 1.940 176.618 174.700 -0.037 0.000 1.037 69 T CA 1.288 63.360 62.100 -0.047 0.000 1.146 69 T CB -0.165 68.629 68.868 -0.124 0.000 0.865 69 T HN 0.294 nan 8.240 nan 0.000 0.435 70 M N 0.897 120.476 119.600 -0.036 0.000 2.117 70 M HA -0.141 4.340 4.480 0.001 0.000 0.262 70 M C 1.698 177.980 176.300 -0.030 0.000 1.065 70 M CA 1.721 56.992 55.300 -0.048 0.000 1.114 70 M CB -0.182 32.367 32.600 -0.084 0.000 1.361 70 M HN 0.022 nan 8.290 nan 0.000 0.408 71 D N 0.198 120.637 120.400 0.066 0.000 2.123 71 D HA -0.162 4.479 4.640 0.001 0.000 0.196 71 D C 2.026 178.410 176.300 0.141 0.000 0.992 71 D CA 1.311 55.408 54.000 0.161 0.000 0.833 71 D CB -0.206 40.682 40.800 0.146 0.000 0.954 71 D HN 0.398 nan 8.370 nan 0.000 0.455 72 R N -0.139 120.454 120.500 0.155 0.000 2.066 72 R HA 0.007 4.347 4.340 0.001 0.000 0.232 72 R C 2.550 178.869 176.300 0.031 0.000 1.131 72 R CA 0.720 56.901 56.100 0.135 0.000 0.955 72 R CB -0.207 30.124 30.300 0.052 0.000 0.851 72 R HN 0.218 nan 8.270 nan 0.000 0.432 73 I N 0.588 121.112 120.570 -0.077 0.000 2.252 73 I HA -0.275 3.895 4.170 0.001 0.000 0.245 73 I C 2.070 178.061 176.117 -0.210 0.000 1.102 73 I CA 1.245 62.430 61.300 -0.191 0.000 1.385 73 I CB -0.126 37.718 38.000 -0.260 0.000 1.064 73 I HN 0.160 nan 8.210 nan 0.000 0.414 74 L N -0.878 120.175 121.223 -0.284 0.000 2.156 74 L HA -0.222 4.119 4.340 0.001 0.000 0.208 74 L C 2.616 179.175 176.870 -0.518 0.000 1.095 74 L CA 1.136 55.683 54.840 -0.488 0.000 0.770 74 L CB -0.665 40.797 42.059 -0.996 0.000 0.914 74 L HN 0.252 nan 8.230 nan 0.000 0.439 75 Y N 1.456 121.488 120.300 -0.448 0.000 2.128 75 Y HA -0.348 4.202 4.550 0.001 0.000 0.284 75 Y C 2.649 178.502 175.900 -0.080 0.000 1.154 75 Y CA 2.185 60.210 58.100 -0.125 0.000 1.149 75 Y CB -0.039 38.457 38.460 0.060 0.000 0.976 75 Y HN 0.168 nan 8.280 nan 0.000 0.505 76 E N -0.226 119.993 120.200 0.032 0.000 2.085 76 E HA -0.212 4.138 4.350 0.001 0.000 0.194 76 E C 2.476 179.023 176.600 -0.089 0.000 0.994 76 E CA 1.690 58.076 56.400 -0.024 0.000 0.801 76 E CB -0.742 28.952 29.700 -0.009 0.000 0.743 76 E HN 0.366 nan 8.360 nan 0.000 0.453 77 S N -0.679 114.976 115.700 -0.074 0.000 2.370 77 S HA -0.223 4.247 4.470 0.001 0.000 0.226 77 S C 1.937 176.495 174.600 -0.069 0.000 1.033 77 S CA 1.527 59.745 58.200 0.029 0.000 1.011 77 S CB -0.369 62.965 63.200 0.224 0.000 0.852 77 S HN 0.355 nan 8.310 nan 0.000 0.457 78 Q N 0.922 120.618 119.800 -0.175 0.000 2.050 78 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 78 Q C 2.275 178.156 176.000 -0.198 0.000 0.980 78 Q CA 1.341 57.025 55.803 -0.198 0.000 0.840 78 Q CB -0.350 28.238 28.738 -0.250 0.000 0.898 78 Q HN 0.464 nan 8.270 nan 0.000 0.424 79 R N 0.363 120.699 120.500 -0.273 0.000 2.117 79 R HA -0.148 4.192 4.340 0.001 0.000 0.243 79 R C 2.005 178.248 176.300 -0.094 0.000 1.143 79 R CA 1.333 57.316 56.100 -0.196 0.000 0.968 79 R CB -0.397 29.799 30.300 -0.174 0.000 0.863 79 R HN 0.524 nan 8.270 nan 0.000 0.444 80 Q N -0.615 119.145 119.800 -0.067 0.000 2.403 80 Q HA 0.122 4.462 4.340 0.001 0.000 0.203 80 Q C 0.692 176.680 176.000 -0.020 0.000 0.932 80 Q CA 0.465 56.254 55.803 -0.023 0.000 0.945 80 Q CB 0.570 29.314 28.738 0.009 0.000 1.045 80 Q HN 0.547 nan 8.270 nan 0.000 0.511 81 G N 1.690 110.465 108.800 -0.042 0.000 2.153 81 G HA2 -0.340 3.621 3.960 0.001 0.000 0.252 81 G HA3 -0.340 3.621 3.960 0.001 0.000 0.252 81 G C 0.761 175.641 174.900 -0.034 0.000 0.994 81 G CA 0.544 45.621 45.100 -0.038 0.000 0.698 81 G HN 0.343 nan 8.290 nan 0.000 0.521 82 R N -0.347 120.140 120.500 -0.021 0.000 2.090 82 R HA 0.222 4.562 4.340 0.001 0.000 0.228 82 R C 1.715 177.908 176.300 -0.178 0.000 1.110 82 R CA 1.500 57.598 56.100 -0.004 0.000 0.973 82 R CB -0.075 30.303 30.300 0.131 0.000 0.869 82 R HN 0.775 nan 8.270 nan 0.000 0.440 83 I N -3.007 117.406 120.570 -0.261 0.000 2.797 83 I HA 0.288 4.459 4.170 0.001 0.000 0.307 83 I C 1.042 177.079 176.117 -0.134 0.000 1.033 83 I CA -0.783 60.312 61.300 -0.341 0.000 1.071 83 I CB 2.179 39.902 38.000 -0.462 0.000 1.255 83 I HN -0.166 nan 8.210 nan 0.000 0.445 84 S N 2.303 117.965 115.700 -0.064 0.000 2.496 84 S HA 0.207 4.677 4.470 0.001 0.000 0.224 84 S C 0.028 174.710 174.600 0.135 0.000 0.996 84 S CA 0.241 58.451 58.200 0.017 0.000 0.927 84 S CB -0.272 62.936 63.200 0.013 0.000 0.774 84 S HN 0.710 nan 8.310 nan 0.000 0.524 85 F N -0.314 119.600 119.950 -0.059 0.000 2.703 85 F HA 0.641 5.168 4.527 0.001 0.000 0.308 85 F C -1.870 173.976 175.800 0.077 0.000 1.126 85 F CA -1.450 56.536 58.000 -0.023 0.000 0.959 85 F CB 1.009 39.981 39.000 -0.047 0.000 1.297 85 F HN 0.041 nan 8.300 nan 0.000 0.441 86 Y N 4.341 124.045 120.300 -0.994 0.000 2.624 86 Y HA 0.760 5.310 4.550 0.001 0.000 0.334 86 Y C -1.814 173.565 175.900 -0.868 0.000 1.155 86 Y CA -1.366 56.314 58.100 -0.699 0.000 1.046 86 Y CB 2.051 40.333 38.460 -0.297 0.000 1.316 86 Y HN 0.643 nan 8.280 nan 0.000 0.457 87 M N 4.304 123.140 119.600 -1.273 0.000 2.263 87 M HA 0.401 4.882 4.480 0.001 0.000 0.295 87 M C -0.489 175.306 176.300 -0.841 0.000 1.028 87 M CA -0.864 53.933 55.300 -0.838 0.000 0.921 87 M CB 2.288 34.493 32.600 -0.659 0.000 1.601 87 M HN 0.769 nan 8.290 nan 0.000 0.440 88 T N -1.800 112.475 114.554 -0.466 0.000 2.824 88 T HA 0.413 4.764 4.350 0.001 0.000 0.277 88 T C 0.387 174.846 174.700 -0.401 0.000 0.975 88 T CA -0.742 61.067 62.100 -0.486 0.000 0.966 88 T CB 0.870 69.206 68.868 -0.887 0.000 1.054 88 T HN 0.677 nan 8.240 nan 0.000 0.533 89 N N -0.498 117.964 118.700 -0.398 0.000 2.291 89 N HA 0.119 4.859 4.740 0.001 0.000 0.244 89 N C -0.857 174.587 175.510 -0.111 0.000 1.216 89 N CA -0.158 52.806 53.050 -0.143 0.000 0.879 89 N CB 0.361 38.866 38.487 0.029 0.000 1.167 89 N HN 0.640 nan 8.380 nan 0.000 0.515 90 Y N 0.523 120.816 120.300 -0.012 0.000 2.620 90 Y HA 0.148 4.698 4.550 0.001 0.000 0.330 90 Y C 1.833 177.692 175.900 -0.068 0.000 1.186 90 Y CA 0.415 58.509 58.100 -0.010 0.000 1.467 90 Y CB 0.624 39.093 38.460 0.014 0.000 1.262 90 Y HN 0.252 nan 8.280 nan 0.000 0.550 91 G N 2.082 110.895 108.800 0.022 0.000 2.241 91 G HA2 -0.303 3.657 3.960 0.001 0.000 0.244 91 G HA3 -0.303 3.657 3.960 0.001 0.000 0.244 91 G C 0.541 175.330 174.900 -0.185 0.000 0.998 91 G CA 0.322 45.301 45.100 -0.202 0.000 0.621 91 G HN 0.692 nan 8.290 nan 0.000 0.519 92 E N 0.179 120.276 120.200 -0.172 0.000 2.501 92 E HA 0.252 4.603 4.350 0.001 0.000 0.201 92 E C 1.505 177.792 176.600 -0.521 0.000 1.016 92 E CA 0.148 56.403 56.400 -0.241 0.000 0.920 92 E CB 0.242 29.855 29.700 -0.145 0.000 1.023 92 E HN 0.547 nan 8.360 nan 0.000 0.474 93 E N 0.691 120.659 120.200 -0.387 0.000 2.153 93 E HA -0.135 4.215 4.350 0.001 0.000 0.194 93 E C 2.068 178.523 176.600 -0.241 0.000 0.988 93 E CA 1.244 57.415 56.400 -0.382 0.000 0.811 93 E CB -0.241 29.398 29.700 -0.102 0.000 0.746 93 E HN 0.326 nan 8.360 nan 0.000 0.466 94 G N 0.460 109.171 108.800 -0.149 0.000 2.403 94 G HA2 -0.272 3.689 3.960 0.001 0.000 0.216 94 G HA3 -0.272 3.689 3.960 0.001 0.000 0.216 94 G C 1.779 176.670 174.900 -0.014 0.000 1.154 94 G CA 1.374 46.434 45.100 -0.065 0.000 0.784 94 G HN 0.443 nan 8.290 nan 0.000 0.538 95 T N -1.282 113.274 114.554 0.003 0.000 2.788 95 T HA -0.155 4.196 4.350 0.001 0.000 0.268 95 T C 2.120 176.863 174.700 0.072 0.000 1.044 95 T CA 1.650 63.840 62.100 0.150 0.000 1.139 95 T CB -0.492 68.552 68.868 0.293 0.000 0.867 95 T HN 0.312 nan 8.240 nan 0.000 0.454 96 H N 1.666 120.672 119.070 -0.107 0.000 2.270 96 H HA 0.064 4.621 4.556 0.001 0.000 0.299 96 H C 2.774 178.015 175.328 -0.145 0.000 1.077 96 H CA 1.735 57.665 56.048 -0.196 0.000 1.294 96 H CB -1.090 28.589 29.762 -0.138 0.000 1.371 96 H HN 0.484 nan 8.280 nan 0.000 0.491 97 V N -1.402 118.537 119.914 0.042 0.000 2.488 97 V HA 0.115 4.236 4.120 0.001 0.000 0.246 97 V C 2.428 178.425 176.094 -0.162 0.000 1.046 97 V CA 1.706 63.962 62.300 -0.074 0.000 1.053 97 V CB -1.187 30.642 31.823 0.010 0.000 0.679 97 V HN 0.398 nan 8.190 nan 0.000 0.458 98 G N 1.318 110.096 108.800 -0.036 0.000 2.440 98 G HA2 -0.298 3.663 3.960 0.001 0.000 0.218 98 G HA3 -0.298 3.663 3.960 0.001 0.000 0.218 98 G C 1.838 176.791 174.900 0.088 0.000 1.154 98 G CA 1.882 47.022 45.100 0.067 0.000 0.767 98 G HN 0.807 nan 8.290 nan 0.000 0.552 99 S N 1.176 116.886 115.700 0.016 0.000 2.362 99 S HA 0.244 4.714 4.470 0.001 0.000 0.221 99 S C 2.660 177.234 174.600 -0.043 0.000 1.032 99 S CA 1.346 59.540 58.200 -0.011 0.000 0.973 99 S CB -0.610 62.484 63.200 -0.176 0.000 0.849 99 S HN 0.601 nan 8.310 nan 0.000 0.465 100 A N 2.180 124.948 122.820 -0.088 0.000 1.940 100 A HA 0.216 4.537 4.320 0.001 0.000 0.219 100 A C 2.459 179.902 177.584 -0.234 0.000 1.176 100 A CA 1.839 53.819 52.037 -0.095 0.000 0.631 100 A CB -1.397 17.563 19.000 -0.066 0.000 0.814 100 A HN 0.887 nan 8.150 nan 0.000 0.446 101 A N -0.580 121.952 122.820 -0.481 0.000 2.014 101 A HA 0.300 4.621 4.320 0.001 0.000 0.218 101 A C 2.257 179.947 177.584 0.177 0.000 1.163 101 A CA 1.557 53.413 52.037 -0.301 0.000 0.652 101 A CB -0.628 18.212 19.000 -0.267 0.000 0.808 101 A HN 1.032 nan 8.150 nan 0.000 0.449 102 A N -0.819 122.040 122.820 0.065 0.000 2.208 102 A HA 0.427 4.747 4.320 0.001 0.000 0.209 102 A C 0.852 178.384 177.584 -0.086 0.000 1.161 102 A CA -0.007 51.921 52.037 -0.181 0.000 0.782 102 A CB -0.305 18.368 19.000 -0.546 0.000 0.816 102 A HN 0.428 nan 8.150 nan 0.000 0.477 103 L N 0.428 121.646 121.223 -0.008 0.000 2.399 103 L HA 0.295 4.636 4.340 0.001 0.000 0.266 103 L C -0.525 176.375 176.870 0.050 0.000 1.114 103 L CA -1.031 53.815 54.840 0.010 0.000 0.804 103 L CB 0.596 42.676 42.059 0.035 0.000 1.146 103 L HN 0.065 nan 8.230 nan 0.000 0.451 104 D N 0.701 121.114 120.400 0.022 0.000 2.372 104 D HA 0.029 4.669 4.640 0.001 0.000 0.243 104 D C 0.965 177.290 176.300 0.042 0.000 1.121 104 D CA 0.158 54.176 54.000 0.029 0.000 0.898 104 D CB 0.625 41.421 40.800 -0.006 0.000 1.202 104 D HN 0.443 nan 8.370 nan 0.000 0.428 105 N N -0.418 118.316 118.700 0.057 0.000 2.184 105 N HA -0.187 4.554 4.740 0.001 0.000 0.190 105 N C 1.164 176.682 175.510 0.014 0.000 1.011 105 N CA 1.493 54.587 53.050 0.073 0.000 0.867 105 N CB 0.063 38.592 38.487 0.071 0.000 0.993 105 N HN 0.476 nan 8.380 nan 0.000 0.433 106 T N -2.616 111.867 114.554 -0.117 0.000 3.086 106 T HA 0.109 4.460 4.350 0.001 0.000 0.250 106 T C -0.041 174.460 174.700 -0.331 0.000 1.074 106 T CA -0.343 61.497 62.100 -0.433 0.000 0.988 106 T CB 0.133 68.750 68.868 -0.420 0.000 0.988 106 T HN -0.091 nan 8.240 nan 0.000 0.530 107 D N 2.104 122.434 120.400 -0.118 0.000 2.455 107 D HA 0.212 4.852 4.640 0.001 0.000 0.241 107 D C -0.178 176.116 176.300 -0.009 0.000 1.138 107 D CA -0.273 53.694 54.000 -0.056 0.000 0.877 107 D CB 1.032 41.821 40.800 -0.018 0.000 1.187 107 D HN 0.219 nan 8.370 nan 0.000 0.451 108 L N 3.229 124.457 121.223 0.008 0.000 2.305 108 L HA 0.224 4.564 4.340 0.001 0.000 0.281 108 L C -0.821 176.071 176.870 0.036 0.000 1.085 108 L CA -0.288 54.575 54.840 0.039 0.000 0.813 108 L CB 1.295 43.389 42.059 0.058 0.000 1.157 108 L HN 0.078 nan 8.230 nan 0.000 0.436 109 V N 6.030 125.915 119.914 -0.048 0.000 2.417 109 V HA 0.446 4.567 4.120 0.001 0.000 0.291 109 V C -0.453 175.439 176.094 -0.335 0.000 1.024 109 V CA -0.370 61.889 62.300 -0.068 0.000 0.861 109 V CB 1.191 33.023 31.823 0.015 0.000 0.985 109 V HN 0.510 nan 8.190 nan 0.000 0.436 110 F N 2.450 122.304 119.950 -0.160 0.000 2.480 110 F HA 0.865 5.393 4.527 0.001 0.000 0.329 110 F C 0.797 176.545 175.800 -0.087 0.000 1.091 110 F CA -0.298 57.592 58.000 -0.184 0.000 0.972 110 F CB 2.192 41.152 39.000 -0.067 0.000 1.150 110 F HN 0.621 nan 8.300 nan 0.000 0.467 111 G N 0.914 109.716 108.800 0.004 0.000 3.086 111 G HA2 0.432 4.393 3.960 0.001 0.000 0.282 111 G HA3 0.432 4.393 3.960 0.001 0.000 0.282 111 G C -0.544 174.385 174.900 0.048 0.000 1.343 111 G CA -0.337 44.806 45.100 0.071 0.000 0.895 111 G HN 0.567 nan 8.290 nan 0.000 0.557 112 Q N -2.517 117.260 119.800 -0.039 0.000 2.619 112 Q HA 0.239 4.579 4.340 0.001 0.000 0.230 112 Q C 0.957 176.782 176.000 -0.293 0.000 0.871 112 Q CA 1.166 56.849 55.803 -0.199 0.000 0.934 112 Q CB 0.426 28.944 28.738 -0.366 0.000 1.183 112 Q HN 0.924 nan 8.270 nan 0.000 0.631 113 Y N -3.682 116.615 120.300 -0.005 0.000 3.221 113 Y HA 0.259 4.809 4.550 0.001 0.000 0.361 113 Y C -0.122 175.745 175.900 -0.055 0.000 0.952 113 Y CA -0.306 57.750 58.100 -0.074 0.000 0.931 113 Y CB -0.712 37.656 38.460 -0.154 0.000 1.323 113 Y HN 0.003 nan 8.280 nan 0.000 0.478 114 R N 1.570 122.095 120.500 0.043 0.000 3.135 114 R HA 0.443 4.784 4.340 0.001 0.000 0.343 114 R C -0.808 175.435 176.300 -0.095 0.000 1.227 114 R CA 0.149 56.317 56.100 0.115 0.000 1.227 114 R CB 0.177 30.592 30.300 0.190 0.000 1.436 114 R HN 0.363 nan 8.270 nan 0.000 0.595 115 E N -0.875 119.143 120.200 -0.303 0.000 3.067 115 E HA 0.173 4.524 4.350 0.001 0.000 0.188 115 E C 0.579 176.827 176.600 -0.586 0.000 0.964 115 E CA 0.010 55.855 56.400 -0.925 0.000 1.286 115 E CB 1.310 30.569 29.700 -0.735 0.000 1.051 115 E HN 0.364 nan 8.360 nan 0.000 0.465 116 A N 0.640 123.322 122.820 -0.231 0.000 2.070 116 A HA -0.049 4.272 4.320 0.001 0.000 0.220 116 A C 2.203 179.758 177.584 -0.048 0.000 1.159 116 A CA 1.665 53.681 52.037 -0.036 0.000 0.656 116 A CB -0.803 18.228 19.000 0.052 0.000 0.800 116 A HN 0.372 nan 8.150 nan 0.000 0.453 117 G N -0.394 108.435 108.800 0.049 0.000 2.462 117 G HA2 -0.127 3.833 3.960 0.001 0.000 0.220 117 G HA3 -0.127 3.833 3.960 0.001 0.000 0.220 117 G C 1.449 176.412 174.900 0.104 0.000 1.121 117 G CA 1.198 46.405 45.100 0.178 0.000 0.758 117 G HN 0.328 nan 8.290 nan 0.000 0.559 118 V N 0.771 120.656 119.914 -0.048 0.000 2.255 118 V HA -0.164 3.956 4.120 0.001 0.000 0.247 118 V C 2.867 178.993 176.094 0.054 0.000 1.051 118 V CA 1.573 63.891 62.300 0.029 0.000 1.018 118 V CB -0.511 31.328 31.823 0.026 0.000 0.641 118 V HN 0.353 nan 8.190 nan 0.000 0.445 119 L N -1.266 119.854 121.223 -0.173 0.000 2.046 119 L HA -0.231 4.109 4.340 0.001 0.000 0.208 119 L C 2.513 179.438 176.870 0.092 0.000 1.077 119 L CA 1.899 56.577 54.840 -0.270 0.000 0.747 119 L CB -0.402 41.259 42.059 -0.664 0.000 0.896 119 L HN 0.379 nan 8.230 nan 0.000 0.432 120 M N -1.132 118.626 119.600 0.263 0.000 2.117 120 M HA -0.291 4.190 4.480 0.001 0.000 0.262 120 M C 2.123 178.540 176.300 0.194 0.000 1.065 120 M CA 1.861 57.340 55.300 0.297 0.000 1.114 120 M CB -0.591 32.126 32.600 0.195 0.000 1.361 120 M HN 0.192 nan 8.290 nan 0.000 0.408 121 Y N 0.328 120.680 120.300 0.087 0.000 2.224 121 Y HA -0.078 4.472 4.550 0.001 0.000 0.289 121 Y C 1.570 177.513 175.900 0.071 0.000 1.146 121 Y CA 1.693 59.837 58.100 0.073 0.000 1.182 121 Y CB -0.063 38.440 38.460 0.073 0.000 0.983 121 Y HN 0.175 nan 8.280 nan 0.000 0.524 122 R N 0.931 121.511 120.500 0.133 0.000 2.346 122 R HA -0.025 4.315 4.340 0.001 0.000 0.225 122 R C -0.499 175.811 176.300 0.017 0.000 0.987 122 R CA 0.783 56.920 56.100 0.062 0.000 1.106 122 R CB -0.284 30.087 30.300 0.117 0.000 1.090 122 R HN 0.333 nan 8.270 nan 0.000 0.502 123 D N -0.566 119.838 120.400 0.006 0.000 2.800 123 D HA -0.251 4.390 4.640 0.001 0.000 0.232 123 D C -0.766 175.557 176.300 0.040 0.000 1.137 123 D CA 0.907 54.914 54.000 0.011 0.000 0.718 123 D CB -1.486 39.295 40.800 -0.031 0.000 1.084 123 D HN 0.293 nan 8.370 nan 0.000 0.432 124 Y N 0.889 121.111 120.300 -0.129 0.000 2.544 124 Y HA 0.284 4.835 4.550 0.001 0.000 0.330 124 Y C -1.859 173.895 175.900 -0.244 0.000 1.136 124 Y CA -1.632 56.286 58.100 -0.303 0.000 1.417 124 Y CB 0.512 38.596 38.460 -0.626 0.000 1.229 124 Y HN -0.115 nan 8.280 nan 0.000 0.532 125 P HA 0.003 nan 4.420 nan 0.000 0.266 125 P C 0.774 177.902 177.300 -0.286 0.000 1.195 125 P CA 0.265 63.160 63.100 -0.340 0.000 0.768 125 P CB 0.697 32.196 31.700 -0.334 0.000 0.838 126 L N 1.954 123.180 121.223 0.005 0.000 2.051 126 L HA -0.266 4.075 4.340 0.001 0.000 0.214 126 L C 2.290 179.194 176.870 0.057 0.000 1.076 126 L CA 1.802 56.729 54.840 0.146 0.000 0.758 126 L CB -0.675 41.447 42.059 0.105 0.000 0.890 126 L HN 0.543 nan 8.230 nan 0.000 0.433 127 E N 0.475 120.643 120.200 -0.055 0.000 2.171 127 E HA -0.239 4.112 4.350 0.001 0.000 0.197 127 E C 2.237 178.778 176.600 -0.098 0.000 0.997 127 E CA 1.197 57.554 56.400 -0.070 0.000 0.810 127 E CB 0.013 29.655 29.700 -0.098 0.000 0.738 127 E HN 0.525 nan 8.360 nan 0.000 0.467 128 L N -0.675 120.381 121.223 -0.278 0.000 2.202 128 L HA 0.001 4.342 4.340 0.001 0.000 0.205 128 L C 2.208 178.991 176.870 -0.144 0.000 1.083 128 L CA 0.298 54.925 54.840 -0.355 0.000 0.790 128 L CB -0.341 41.193 42.059 -0.876 0.000 0.942 128 L HN 0.159 nan 8.230 nan 0.000 0.452 129 F N 0.160 120.028 119.950 -0.138 0.000 2.095 129 F HA -0.288 4.240 4.527 0.001 0.000 0.298 129 F C 2.694 178.639 175.800 0.242 0.000 1.104 129 F CA 1.286 59.313 58.000 0.045 0.000 1.232 129 F CB -0.238 38.729 39.000 -0.054 0.000 0.987 129 F HN 0.016 nan 8.300 nan 0.000 0.475 130 M N -0.294 119.514 119.600 0.347 0.000 2.200 130 M HA -0.098 4.383 4.480 0.001 0.000 0.265 130 M C 2.579 179.073 176.300 0.324 0.000 1.066 130 M CA 1.442 56.948 55.300 0.344 0.000 1.127 130 M CB -1.426 31.302 32.600 0.214 0.000 1.379 130 M HN 0.211 nan 8.290 nan 0.000 0.420 131 A N 0.204 123.136 122.820 0.186 0.000 1.917 131 A HA -0.220 4.101 4.320 0.001 0.000 0.219 131 A C 2.252 179.965 177.584 0.215 0.000 1.182 131 A CA 1.712 53.839 52.037 0.149 0.000 0.633 131 A CB -0.771 18.265 19.000 0.061 0.000 0.819 131 A HN 0.504 nan 8.150 nan 0.000 0.448 132 Q N -0.429 119.545 119.800 0.289 0.000 2.046 132 Q HA -0.150 4.190 4.340 0.001 0.000 0.200 132 Q C 2.275 178.431 176.000 0.260 0.000 0.975 132 Q CA 1.928 57.910 55.803 0.298 0.000 0.836 132 Q CB -0.529 28.482 28.738 0.456 0.000 0.896 132 Q HN 0.692 nan 8.270 nan 0.000 0.428 133 C N -0.098 119.402 119.300 0.334 0.000 2.422 133 C HA -0.119 4.341 4.460 0.001 0.000 0.279 133 C C 2.306 177.301 174.990 0.008 0.000 1.305 133 C CA 0.332 59.469 59.018 0.198 0.000 1.757 133 C CB -1.285 26.601 27.740 0.244 0.000 1.962 133 C HN 0.489 nan 8.230 nan 0.000 0.499 134 Y N 0.544 120.888 120.300 0.073 0.000 2.523 134 Y HA 0.224 4.774 4.550 0.001 0.000 0.279 134 Y C 2.038 177.929 175.900 -0.015 0.000 1.139 134 Y CA 0.832 58.930 58.100 -0.003 0.000 1.296 134 Y CB -0.625 37.795 38.460 -0.067 0.000 1.045 134 Y HN 0.379 nan 8.280 nan 0.000 0.538 135 G N 1.789 110.667 108.800 0.131 0.000 2.356 135 G HA2 -0.369 3.592 3.960 0.001 0.000 0.296 135 G HA3 -0.369 3.592 3.960 0.001 0.000 0.296 135 G C -0.082 174.847 174.900 0.048 0.000 1.022 135 G CA 0.468 45.616 45.100 0.080 0.000 0.961 135 G HN 0.546 nan 8.290 nan 0.000 0.510 136 N N -0.666 118.070 118.700 0.061 0.000 2.476 136 N HA 0.545 5.285 4.740 0.001 0.000 0.287 136 N C 1.899 177.411 175.510 0.003 0.000 1.262 136 N CA -0.638 52.410 53.050 -0.003 0.000 0.980 136 N CB 0.242 38.709 38.487 -0.033 0.000 1.163 136 N HN 0.563 nan 8.380 nan 0.000 0.592 137 I N -3.589 116.971 120.570 -0.017 0.000 2.454 137 I HA -0.126 4.044 4.170 0.001 0.000 0.254 137 I C 0.924 177.046 176.117 0.008 0.000 1.156 137 I CA 1.173 62.474 61.300 0.003 0.000 1.433 137 I CB -0.443 37.555 38.000 -0.003 0.000 1.082 137 I HN 0.310 nan 8.210 nan 0.000 0.432 138 S N 0.043 115.742 115.700 -0.002 0.000 2.522 138 S HA -0.050 4.420 4.470 0.001 0.000 0.227 138 S C 0.616 175.226 174.600 0.018 0.000 0.986 138 S CA 0.223 58.420 58.200 -0.004 0.000 0.929 138 S CB -0.661 62.523 63.200 -0.027 0.000 0.769 138 S HN 0.551 nan 8.310 nan 0.000 0.529 139 D N 1.486 121.912 120.400 0.042 0.000 2.382 139 D HA 0.070 4.710 4.640 0.001 0.000 0.259 139 D C 0.914 177.257 176.300 0.070 0.000 1.224 139 D CA 0.101 54.146 54.000 0.075 0.000 0.894 139 D CB 0.330 41.189 40.800 0.097 0.000 1.127 139 D HN 0.093 nan 8.370 nan 0.000 0.487 140 L N 3.261 124.532 121.223 0.079 0.000 2.376 140 L HA 0.061 4.402 4.340 0.001 0.000 0.219 140 L C 2.210 179.125 176.870 0.075 0.000 1.133 140 L CA 0.756 55.637 54.840 0.069 0.000 0.816 140 L CB -0.139 41.960 42.059 0.067 0.000 0.933 140 L HN 0.574 nan 8.230 nan 0.000 0.449 141 G N -0.577 108.280 108.800 0.094 0.000 2.848 141 G HA2 -0.127 3.833 3.960 0.001 0.000 0.208 141 G HA3 -0.127 3.833 3.960 0.001 0.000 0.208 141 G C 0.922 175.864 174.900 0.070 0.000 1.152 141 G CA -0.084 45.067 45.100 0.086 0.000 0.789 141 G HN 0.372 nan 8.290 nan 0.000 0.531 142 K N -1.761 118.681 120.400 0.070 0.000 3.160 142 K HA -0.197 4.124 4.320 0.001 0.000 0.280 142 K C 1.334 177.975 176.600 0.069 0.000 1.154 142 K CA 0.403 56.729 56.287 0.066 0.000 0.822 142 K CB -1.626 30.910 32.500 0.060 0.000 1.239 142 K HN 1.041 nan 8.250 nan 0.000 0.489 143 G N -0.008 108.834 108.800 0.070 0.000 2.168 143 G HA2 -0.389 3.572 3.960 0.001 0.000 0.257 143 G HA3 -0.389 3.572 3.960 0.001 0.000 0.257 143 G C 0.695 175.622 174.900 0.044 0.000 0.997 143 G CA 0.893 46.031 45.100 0.065 0.000 0.708 143 G HN 0.489 nan 8.290 nan 0.000 0.520 144 R N -0.715 119.803 120.500 0.031 0.000 2.161 144 R HA 0.144 4.485 4.340 0.001 0.000 0.213 144 R C 1.382 177.663 176.300 -0.032 0.000 1.055 144 R CA 0.754 56.855 56.100 0.001 0.000 0.996 144 R CB 0.096 30.395 30.300 -0.001 0.000 0.901 144 R HN 0.510 nan 8.270 nan 0.000 0.456 145 Q N 0.228 120.007 119.800 -0.035 0.000 2.248 145 Q HA 0.278 4.619 4.340 0.001 0.000 0.263 145 Q C -0.272 175.623 176.000 -0.175 0.000 1.007 145 Q CA -0.629 55.105 55.803 -0.115 0.000 0.877 145 Q CB 2.056 30.759 28.738 -0.058 0.000 1.315 145 Q HN 0.049 nan 8.270 nan 0.000 0.454 146 M N 1.772 121.144 119.600 -0.380 0.000 2.228 146 M HA 0.059 4.540 4.480 0.001 0.000 0.303 146 M C -2.082 174.118 176.300 -0.166 0.000 1.099 146 M CA -1.035 54.054 55.300 -0.351 0.000 1.171 146 M CB -0.037 32.205 32.600 -0.596 0.000 1.412 146 M HN 0.242 nan 8.290 nan 0.000 0.447 147 P HA -0.029 nan 4.420 nan 0.000 0.267 147 P C -0.038 177.398 177.300 0.226 0.000 1.200 147 P CA 0.296 63.494 63.100 0.164 0.000 0.772 147 P CB 0.342 32.186 31.700 0.240 0.000 0.855 148 V N -0.750 119.111 119.914 -0.087 0.000 3.710 148 V HA -0.251 3.869 4.120 0.001 0.000 0.214 148 V C -0.368 175.384 176.094 -0.571 0.000 0.429 148 V CA 1.394 63.332 62.300 -0.604 0.000 1.007 148 V CB -3.290 28.361 31.823 -0.287 0.000 1.117 148 V HN 0.652 nan 8.190 nan 0.000 1.243 149 H N 0.739 119.550 119.070 -0.432 0.000 2.588 149 H HA 0.636 5.193 4.556 0.001 0.000 0.223 149 H C 0.154 175.432 175.328 -0.082 0.000 1.804 149 H CA -0.337 55.616 56.048 -0.159 0.000 1.269 149 H CB -0.432 29.306 29.762 -0.041 0.000 1.670 149 H HN 0.744 nan 8.280 nan 0.000 0.539 150 Y N -0.099 120.339 120.300 0.229 0.000 2.300 150 Y HA 0.509 5.059 4.550 0.001 0.000 0.328 150 Y C 1.320 177.317 175.900 0.161 0.000 1.270 150 Y CA -0.482 57.698 58.100 0.134 0.000 1.352 150 Y CB 1.389 39.834 38.460 -0.025 0.000 1.286 150 Y HN 0.487 nan 8.280 nan 0.000 0.536 151 G N -0.311 108.629 108.800 0.234 0.000 2.742 151 G HA2 0.456 4.417 3.960 0.001 0.000 0.296 151 G HA3 0.456 4.417 3.960 0.001 0.000 0.296 151 G C -2.344 172.568 174.900 0.021 0.000 1.436 151 G CA -0.597 44.624 45.100 0.202 0.000 0.928 151 G HN 0.808 nan 8.290 nan 0.000 0.520 152 C N 3.097 122.407 119.300 0.017 0.000 2.599 152 C HA 0.595 5.055 4.460 0.001 0.000 0.354 152 C C 1.265 176.228 174.990 -0.045 0.000 1.092 152 C CA -0.712 58.274 59.018 -0.053 0.000 1.280 152 C CB 0.934 28.548 27.740 -0.211 0.000 1.829 152 C HN 1.020 nan 8.230 nan 0.000 0.454 153 K N 2.593 122.958 120.400 -0.058 0.000 2.062 153 K HA -0.098 4.222 4.320 0.001 0.000 0.205 153 K C 1.795 178.232 176.600 -0.273 0.000 1.051 153 K CA 1.754 57.964 56.287 -0.129 0.000 0.941 153 K CB -0.031 32.423 32.500 -0.077 0.000 0.719 153 K HN 0.885 nan 8.250 nan 0.000 0.440 154 E N 0.343 120.438 120.200 -0.175 0.000 2.118 154 E HA -0.186 4.165 4.350 0.001 0.000 0.195 154 E C 1.193 177.650 176.600 -0.238 0.000 0.992 154 E CA 1.209 57.502 56.400 -0.178 0.000 0.804 154 E CB 0.209 29.878 29.700 -0.052 0.000 0.741 154 E HN 0.234 nan 8.360 nan 0.000 0.458 155 R N -0.782 119.632 120.500 -0.145 0.000 2.468 155 R HA 0.118 4.459 4.340 0.001 0.000 0.280 155 R C -0.492 175.876 176.300 0.113 0.000 0.963 155 R CA -0.065 56.046 56.100 0.018 0.000 1.083 155 R CB 0.370 30.686 30.300 0.026 0.000 1.200 155 R HN 0.216 nan 8.270 nan 0.000 0.541 156 H N -0.631 118.470 119.070 0.053 0.000 2.748 156 H HA -0.229 4.327 4.556 0.001 0.000 0.322 156 H C -1.109 174.244 175.328 0.042 0.000 1.208 156 H CA 0.934 56.996 56.048 0.024 0.000 1.151 156 H CB -1.748 28.030 29.762 0.026 0.000 1.505 156 H HN 0.258 nan 8.280 nan 0.000 0.429 157 F N 0.754 120.648 119.950 -0.095 0.000 2.610 157 F HA 0.388 4.915 4.527 0.001 0.000 0.355 157 F C -0.198 175.490 175.800 -0.187 0.000 1.140 157 F CA -0.747 57.176 58.000 -0.128 0.000 1.037 157 F CB 0.764 39.679 39.000 -0.141 0.000 1.287 157 F HN -0.088 nan 8.300 nan 0.000 0.457 158 V N 4.202 123.821 119.914 -0.492 0.000 2.599 158 V HA 0.014 4.134 4.120 0.001 0.000 0.300 158 V C 0.693 176.643 176.094 -0.240 0.000 1.034 158 V CA -0.008 62.028 62.300 -0.440 0.000 1.115 158 V CB 0.707 32.008 31.823 -0.871 0.000 0.934 158 V HN 0.757 nan 8.190 nan 0.000 0.485 159 T N 6.875 121.397 114.554 -0.054 0.000 2.866 159 T HA 0.072 4.422 4.350 0.001 0.000 0.293 159 T C 0.356 175.086 174.700 0.050 0.000 1.005 159 T CA -0.166 61.973 62.100 0.065 0.000 1.162 159 T CB -0.256 68.654 68.868 0.071 0.000 0.968 159 T HN 0.289 nan 8.240 nan 0.000 0.530 160 I N 3.811 124.441 120.570 0.100 0.000 2.752 160 I HA 0.103 4.274 4.170 0.001 0.000 0.287 160 I C 1.112 177.276 176.117 0.078 0.000 1.188 160 I CA 0.306 61.633 61.300 0.046 0.000 1.427 160 I CB 0.049 38.041 38.000 -0.013 0.000 1.365 160 I HN 0.798 nan 8.210 nan 0.000 0.585 161 S N 3.164 118.912 115.700 0.079 0.000 2.599 161 S HA 0.477 4.948 4.470 0.001 0.000 0.287 161 S C 0.606 175.298 174.600 0.154 0.000 1.105 161 S CA -0.620 57.678 58.200 0.164 0.000 0.899 161 S CB 1.829 65.100 63.200 0.118 0.000 1.100 161 S HN 0.483 nan 8.310 nan 0.000 0.482 162 S N 0.942 116.790 115.700 0.247 0.000 2.387 162 S HA 0.122 4.592 4.470 0.001 0.000 0.226 162 S C -1.914 172.785 174.600 0.164 0.000 1.026 162 S CA 0.467 58.818 58.200 0.252 0.000 0.972 162 S CB -1.564 61.775 63.200 0.231 0.000 0.814 162 S HN 0.668 nan 8.310 nan 0.000 0.477 163 P HA 0.108 nan 4.420 nan 0.000 0.262 163 P C -0.591 176.748 177.300 0.065 0.000 1.199 163 P CA 0.216 63.355 63.100 0.065 0.000 0.763 163 P CB 0.121 31.842 31.700 0.034 0.000 0.790 164 L N 2.741 124.004 121.223 0.068 0.000 2.453 164 L HA 0.163 4.503 4.340 0.001 0.000 0.272 164 L C 1.422 178.289 176.870 -0.004 0.000 1.182 164 L CA 0.446 55.321 54.840 0.058 0.000 0.858 164 L CB -0.163 41.940 42.059 0.073 0.000 1.120 164 L HN 0.634 nan 8.230 nan 0.000 0.474 165 A N 1.122 123.930 122.820 -0.020 0.000 3.413 165 A HA -0.280 4.041 4.320 0.001 0.000 0.268 165 A C 1.749 179.258 177.584 -0.125 0.000 1.128 165 A CA 1.600 53.572 52.037 -0.109 0.000 1.062 165 A CB -2.339 16.547 19.000 -0.190 0.000 1.121 165 A HN 0.944 nan 8.150 nan 0.000 0.895 166 T N -0.945 113.567 114.554 -0.070 0.000 2.803 166 T HA -0.238 4.113 4.350 0.001 0.000 0.269 166 T C 1.782 176.432 174.700 -0.084 0.000 1.052 166 T CA 1.760 63.814 62.100 -0.076 0.000 1.136 166 T CB -0.494 68.355 68.868 -0.032 0.000 0.864 166 T HN 1.154 nan 8.240 nan 0.000 0.467 167 Q N 1.287 121.061 119.800 -0.043 0.000 2.369 167 Q HA 0.033 4.373 4.340 0.001 0.000 0.206 167 Q C 2.141 178.014 176.000 -0.213 0.000 0.963 167 Q CA 0.778 56.548 55.803 -0.055 0.000 0.894 167 Q CB -0.713 28.100 28.738 0.126 0.000 0.965 167 Q HN 0.620 nan 8.270 nan 0.000 0.475 168 I N 2.389 122.857 120.570 -0.169 0.000 2.113 168 I HA -0.172 3.999 4.170 0.001 0.000 0.238 168 I C -0.376 175.649 176.117 -0.153 0.000 1.070 168 I CA 1.380 62.593 61.300 -0.145 0.000 1.332 168 I CB -1.410 36.408 38.000 -0.303 0.000 1.044 168 I HN 0.164 nan 8.210 nan 0.000 0.402 169 P HA -0.127 nan 4.420 nan 0.000 0.222 169 P C 1.289 178.445 177.300 -0.239 0.000 1.153 169 P CA 1.330 64.282 63.100 -0.247 0.000 0.798 169 P CB -0.045 31.435 31.700 -0.367 0.000 0.796 170 Q N 0.319 119.952 119.800 -0.280 0.000 2.050 170 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 170 Q C 2.461 178.113 176.000 -0.579 0.000 0.980 170 Q CA 1.779 57.391 55.803 -0.319 0.000 0.840 170 Q CB -0.859 27.738 28.738 -0.235 0.000 0.898 170 Q HN 0.179 nan 8.270 nan 0.000 0.424 171 A N 0.637 122.869 122.820 -0.981 0.000 1.908 171 A HA -0.176 4.145 4.320 0.001 0.000 0.218 171 A C 2.386 179.756 177.584 -0.357 0.000 1.181 171 A CA 1.594 53.009 52.037 -1.036 0.000 0.627 171 A CB -0.849 17.705 19.000 -0.743 0.000 0.818 171 A HN 0.222 nan 8.150 nan 0.000 0.445 172 V N -0.103 119.688 119.914 -0.205 0.000 2.295 172 V HA -0.201 3.919 4.120 0.001 0.000 0.246 172 V C 2.835 178.943 176.094 0.023 0.000 1.049 172 V CA 2.012 64.287 62.300 -0.043 0.000 1.024 172 V CB -1.547 30.320 31.823 0.073 0.000 0.648 172 V HN 0.620 nan 8.190 nan 0.000 0.447 173 G N -0.423 108.373 108.800 -0.007 0.000 2.440 173 G HA2 -0.224 3.736 3.960 0.001 0.000 0.218 173 G HA3 -0.224 3.736 3.960 0.001 0.000 0.218 173 G C 1.742 176.710 174.900 0.113 0.000 1.154 173 G CA 1.095 46.234 45.100 0.065 0.000 0.767 173 G HN 0.624 nan 8.290 nan 0.000 0.552 174 A N 1.016 123.877 122.820 0.069 0.000 1.930 174 A HA 0.346 4.667 4.320 0.001 0.000 0.217 174 A C 2.791 180.442 177.584 0.110 0.000 1.175 174 A CA 2.047 54.169 52.037 0.142 0.000 0.627 174 A CB -0.658 18.517 19.000 0.292 0.000 0.815 174 A HN 0.740 nan 8.150 nan 0.000 0.443 175 A N -1.540 121.321 122.820 0.068 0.000 1.902 175 A HA -0.105 4.216 4.320 0.001 0.000 0.217 175 A C 2.109 179.725 177.584 0.053 0.000 1.181 175 A CA 1.580 53.639 52.037 0.037 0.000 0.623 175 A CB -0.807 18.183 19.000 -0.016 0.000 0.818 175 A HN 0.654 nan 8.150 nan 0.000 0.443 176 Y N 0.608 120.910 120.300 0.004 0.000 2.128 176 Y HA -0.171 4.380 4.550 0.001 0.000 0.284 176 Y C 2.700 178.611 175.900 0.017 0.000 1.154 176 Y CA 1.456 59.564 58.100 0.014 0.000 1.149 176 Y CB -0.426 38.049 38.460 0.026 0.000 0.976 176 Y HN 0.321 nan 8.280 nan 0.000 0.505 177 A N 0.062 122.963 122.820 0.136 0.000 1.933 177 A HA -0.120 4.201 4.320 0.001 0.000 0.218 177 A C 2.397 179.972 177.584 -0.015 0.000 1.175 177 A CA 1.785 53.865 52.037 0.071 0.000 0.628 177 A CB -1.438 17.632 19.000 0.116 0.000 0.814 177 A HN 0.569 nan 8.150 nan 0.000 0.444 178 A N -0.063 122.751 122.820 -0.011 0.000 1.933 178 A HA -0.170 4.151 4.320 0.001 0.000 0.218 178 A C 2.105 179.644 177.584 -0.075 0.000 1.175 178 A CA 2.059 54.079 52.037 -0.028 0.000 0.628 178 A CB -0.464 18.529 19.000 -0.012 0.000 0.814 178 A HN 0.590 nan 8.150 nan 0.000 0.444 179 K N -0.422 119.899 120.400 -0.133 0.000 2.009 179 K HA -0.174 4.146 4.320 0.001 0.000 0.210 179 K C 2.305 178.793 176.600 -0.187 0.000 1.049 179 K CA 1.539 57.718 56.287 -0.180 0.000 0.929 179 K CB -0.218 32.105 32.500 -0.295 0.000 0.714 179 K HN 0.394 nan 8.250 nan 0.000 0.440 180 R N -0.177 120.177 120.500 -0.243 0.000 2.081 180 R HA -0.091 4.249 4.340 0.001 0.000 0.235 180 R C 2.304 178.553 176.300 -0.086 0.000 1.131 180 R CA 1.292 57.288 56.100 -0.174 0.000 0.960 180 R CB -0.406 29.802 30.300 -0.154 0.000 0.856 180 R HN 0.301 nan 8.270 nan 0.000 0.436 181 A N 0.734 123.517 122.820 -0.063 0.000 2.172 181 A HA -0.142 4.178 4.320 0.001 0.000 0.216 181 A C 0.601 178.165 177.584 -0.034 0.000 1.154 181 A CA 0.871 52.889 52.037 -0.031 0.000 0.701 181 A CB -0.605 18.386 19.000 -0.014 0.000 0.789 181 A HN 0.659 nan 8.150 nan 0.000 0.465 182 N N -3.006 115.663 118.700 -0.051 0.000 2.756 182 N HA -0.219 4.521 4.740 0.001 0.000 0.248 182 N C 0.733 176.222 175.510 -0.035 0.000 1.062 182 N CA 0.323 53.346 53.050 -0.045 0.000 0.696 182 N CB -0.982 37.484 38.487 -0.034 0.000 0.946 182 N HN 0.587 nan 8.380 nan 0.000 0.548 183 A N 1.029 123.827 122.820 -0.037 0.000 2.019 183 A HA -0.126 4.195 4.320 0.001 0.000 0.219 183 A C 1.298 178.863 177.584 -0.032 0.000 1.164 183 A CA 1.345 53.363 52.037 -0.031 0.000 0.644 183 A CB -0.125 18.857 19.000 -0.030 0.000 0.805 183 A HN 0.754 nan 8.150 nan 0.000 0.449 184 N N -0.597 118.083 118.700 -0.033 0.000 2.699 184 N HA -0.198 4.543 4.740 0.001 0.000 0.256 184 N C -0.074 175.413 175.510 -0.039 0.000 0.993 184 N CA 1.290 54.320 53.050 -0.034 0.000 0.759 184 N CB -0.763 37.707 38.487 -0.028 0.000 0.906 184 N HN 0.828 nan 8.380 nan 0.000 0.541 185 R N -0.199 120.277 120.500 -0.041 0.000 2.725 185 R HA 0.629 4.970 4.340 0.001 0.000 0.277 185 R C -1.435 174.840 176.300 -0.042 0.000 0.987 185 R CA -0.691 55.381 56.100 -0.046 0.000 0.901 185 R CB 1.881 32.152 30.300 -0.048 0.000 1.207 185 R HN -0.035 nan 8.270 nan 0.000 0.463 186 V N 3.558 123.446 119.914 -0.043 0.000 2.919 186 V HA 0.588 4.709 4.120 0.001 0.000 0.316 186 V C -0.917 175.159 176.094 -0.029 0.000 1.077 186 V CA -0.681 61.592 62.300 -0.045 0.000 0.977 186 V CB 2.325 34.110 31.823 -0.062 0.000 1.039 186 V HN 0.595 nan 8.190 nan 0.000 0.441 187 V N 5.839 125.735 119.914 -0.031 0.000 2.483 187 V HA 0.531 4.651 4.120 0.001 0.000 0.295 187 V C -0.107 175.953 176.094 -0.056 0.000 1.035 187 V CA -0.464 61.841 62.300 0.009 0.000 0.896 187 V CB 1.595 33.444 31.823 0.044 0.000 0.986 187 V HN 0.729 nan 8.190 nan 0.000 0.447 188 I N 4.004 124.553 120.570 -0.035 0.000 2.562 188 I HA 0.653 4.823 4.170 0.001 0.000 0.301 188 I C -0.886 175.166 176.117 -0.108 0.000 1.003 188 I CA -0.326 60.884 61.300 -0.151 0.000 1.127 188 I CB 1.573 39.420 38.000 -0.255 0.000 1.304 188 I HN 0.770 nan 8.210 nan 0.000 0.446 189 C N 7.454 126.674 119.300 -0.134 0.000 2.407 189 C HA 0.524 4.984 4.460 0.001 0.000 0.328 189 C C -0.922 174.190 174.990 0.205 0.000 1.137 189 C CA -0.461 58.621 59.018 0.106 0.000 1.390 189 C CB -0.437 27.409 27.740 0.178 0.000 1.989 189 C HN 0.725 nan 8.230 nan 0.000 0.432 190 Y N 5.503 125.961 120.300 0.264 0.000 2.299 190 Y HA 0.667 5.217 4.550 0.001 0.000 0.326 190 Y C 0.385 176.451 175.900 0.276 0.000 1.164 190 Y CA -0.009 58.198 58.100 0.177 0.000 1.234 190 Y CB 0.730 39.200 38.460 0.017 0.000 1.219 190 Y HN 0.716 nan 8.280 nan 0.000 0.497 191 F N -1.167 118.947 119.950 0.273 0.000 2.719 191 F HA 0.807 5.334 4.527 0.001 0.000 0.309 191 F C -0.237 175.635 175.800 0.121 0.000 1.138 191 F CA -1.651 56.419 58.000 0.116 0.000 0.943 191 F CB 0.583 39.636 39.000 0.089 0.000 1.304 191 F HN 0.591 nan 8.300 nan 0.000 0.445 192 G N 0.100 109.003 108.800 0.171 0.000 2.535 192 G HA2 0.412 4.373 3.960 0.001 0.000 0.303 192 G HA3 0.412 4.373 3.960 0.001 0.000 0.303 192 G C 0.353 175.383 174.900 0.217 0.000 1.237 192 G CA -0.060 45.111 45.100 0.118 0.000 0.986 192 G HN 0.916 nan 8.290 nan 0.000 0.494 193 E N -0.243 120.057 120.200 0.166 0.000 2.152 193 E HA -0.039 4.312 4.350 0.001 0.000 0.192 193 E C 2.139 178.869 176.600 0.217 0.000 0.983 193 E CA 1.421 57.949 56.400 0.213 0.000 0.818 193 E CB -1.035 28.803 29.700 0.230 0.000 0.758 193 E HN 0.478 nan 8.360 nan 0.000 0.467 194 G N 1.594 110.490 108.800 0.161 0.000 2.433 194 G HA2 -0.218 3.742 3.960 0.001 0.000 0.216 194 G HA3 -0.218 3.742 3.960 0.001 0.000 0.216 194 G C 1.855 176.819 174.900 0.106 0.000 1.186 194 G CA 1.827 46.996 45.100 0.115 0.000 0.779 194 G HN 0.510 nan 8.290 nan 0.000 0.543 195 A N 1.015 123.914 122.820 0.132 0.000 2.024 195 A HA 0.256 4.577 4.320 0.001 0.000 0.220 195 A C 2.679 180.272 177.584 0.015 0.000 1.164 195 A CA 2.068 54.157 52.037 0.088 0.000 0.643 195 A CB -0.591 18.485 19.000 0.127 0.000 0.806 195 A HN 0.875 nan 8.150 nan 0.000 0.451 196 A N -0.868 122.011 122.820 0.099 0.000 2.172 196 A HA 0.038 4.359 4.320 0.001 0.000 0.216 196 A C 2.189 179.712 177.584 -0.102 0.000 1.154 196 A CA 1.549 53.560 52.037 -0.043 0.000 0.701 196 A CB -0.531 18.575 19.000 0.177 0.000 0.789 196 A HN 0.402 nan 8.150 nan 0.000 0.465 197 S N 0.031 115.717 115.700 -0.023 0.000 2.489 197 S HA 0.010 4.481 4.470 0.001 0.000 0.228 197 S C 0.704 175.254 174.600 -0.082 0.000 0.995 197 S CA 0.109 58.291 58.200 -0.031 0.000 0.934 197 S CB -0.079 63.131 63.200 0.016 0.000 0.771 197 S HN 0.576 nan 8.310 nan 0.000 0.522 198 E N 0.473 120.606 120.200 -0.112 0.000 2.390 198 E HA 0.151 4.501 4.350 0.001 0.000 0.261 198 E C 1.467 177.975 176.600 -0.153 0.000 1.076 198 E CA 0.083 56.413 56.400 -0.117 0.000 0.905 198 E CB 0.489 30.117 29.700 -0.120 0.000 0.984 198 E HN 0.265 nan 8.360 nan 0.000 0.427 199 G N 2.482 111.212 108.800 -0.117 0.000 2.469 199 G HA2 -0.305 3.656 3.960 0.001 0.000 0.219 199 G HA3 -0.305 3.656 3.960 0.001 0.000 0.219 199 G C 0.920 175.733 174.900 -0.146 0.000 1.150 199 G CA 0.748 45.790 45.100 -0.098 0.000 0.763 199 G HN 0.428 nan 8.290 nan 0.000 0.561 200 D N 0.879 121.163 120.400 -0.193 0.000 2.228 200 D HA -0.062 4.578 4.640 0.001 0.000 0.203 200 D C 2.702 178.762 176.300 -0.399 0.000 0.988 200 D CA 1.131 54.971 54.000 -0.267 0.000 0.864 200 D CB -0.348 40.313 40.800 -0.232 0.000 0.928 200 D HN 0.362 nan 8.370 nan 0.000 0.469 201 A N 0.088 122.608 122.820 -0.500 0.000 1.930 201 A HA -0.205 4.116 4.320 0.001 0.000 0.217 201 A C 2.032 179.006 177.584 -1.016 0.000 1.175 201 A CA 1.719 53.212 52.037 -0.908 0.000 0.627 201 A CB -0.703 17.700 19.000 -0.994 0.000 0.815 201 A HN 0.312 nan 8.150 nan 0.000 0.443 202 H N 0.112 118.791 119.070 -0.652 0.000 2.357 202 H HA 0.116 4.672 4.556 0.001 0.000 0.301 202 H C 2.122 177.265 175.328 -0.310 0.000 1.082 202 H CA 1.674 57.477 56.048 -0.407 0.000 1.342 202 H CB -0.322 29.360 29.762 -0.133 0.000 1.389 202 H HN 0.357 nan 8.280 nan 0.000 0.511 203 A N 0.147 122.749 122.820 -0.362 0.000 1.865 203 A HA -0.101 4.219 4.320 0.001 0.000 0.217 203 A C 2.735 180.073 177.584 -0.410 0.000 1.191 203 A CA 1.785 53.576 52.037 -0.410 0.000 0.623 203 A CB -1.513 17.209 19.000 -0.464 0.000 0.826 203 A HN 0.608 nan 8.150 nan 0.000 0.444 204 G N -1.452 107.107 108.800 -0.402 0.000 2.418 204 G HA2 -0.171 3.789 3.960 0.001 0.000 0.217 204 G HA3 -0.171 3.789 3.960 0.001 0.000 0.217 204 G C 1.530 176.429 174.900 -0.003 0.000 1.158 204 G CA 0.929 45.921 45.100 -0.180 0.000 0.771 204 G HN 0.509 nan 8.290 nan 0.000 0.545 205 F N 0.718 120.255 119.950 -0.688 0.000 2.095 205 F HA -0.164 4.363 4.527 0.001 0.000 0.298 205 F C 2.830 178.333 175.800 -0.496 0.000 1.104 205 F CA 1.033 58.489 58.000 -0.907 0.000 1.232 205 F CB -0.110 37.934 39.000 -1.594 0.000 0.987 205 F HN 0.150 nan 8.300 nan 0.000 0.475 206 N N 0.391 118.957 118.700 -0.223 0.000 2.106 206 N HA -0.172 4.569 4.740 0.001 0.000 0.188 206 N C 1.611 177.217 175.510 0.161 0.000 1.029 206 N CA 1.357 54.445 53.050 0.063 0.000 0.848 206 N CB -0.500 38.024 38.487 0.060 0.000 1.007 206 N HN -0.014 nan 8.380 nan 0.000 0.423 207 F N 1.171 121.077 119.950 -0.074 0.000 2.126 207 F HA -0.038 4.489 4.527 0.001 0.000 0.299 207 F C 2.422 178.235 175.800 0.021 0.000 1.096 207 F CA 1.021 58.999 58.000 -0.037 0.000 1.255 207 F CB -1.188 37.779 39.000 -0.056 0.000 0.997 207 F HN 0.093 nan 8.300 nan 0.000 0.479 208 A N -0.104 122.884 122.820 0.280 0.000 1.883 208 A HA -0.126 4.194 4.320 0.001 0.000 0.217 208 A C 2.458 180.124 177.584 0.136 0.000 1.186 208 A CA 2.231 54.404 52.037 0.228 0.000 0.624 208 A CB -1.342 17.890 19.000 0.387 0.000 0.822 208 A HN 0.324 nan 8.150 nan 0.000 0.444 209 A N -0.620 122.267 122.820 0.113 0.000 1.872 209 A HA -0.048 4.272 4.320 0.001 0.000 0.214 209 A C 2.459 180.065 177.584 0.037 0.000 1.187 209 A CA 2.461 54.535 52.037 0.063 0.000 0.614 209 A CB -1.295 17.751 19.000 0.076 0.000 0.826 209 A HN 0.786 nan 8.150 nan 0.000 0.442 210 T N -1.893 112.671 114.554 0.016 0.000 2.942 210 T HA 0.070 4.420 4.350 0.001 0.000 0.265 210 T C 1.546 176.229 174.700 -0.029 0.000 1.062 210 T CA 1.304 63.384 62.100 -0.033 0.000 1.139 210 T CB -0.375 68.431 68.868 -0.103 0.000 0.883 210 T HN 0.259 nan 8.240 nan 0.000 0.468 211 L N 0.463 121.682 121.223 -0.006 0.000 2.592 211 L HA 0.324 4.665 4.340 0.001 0.000 0.227 211 L C 0.162 177.133 176.870 0.168 0.000 1.127 211 L CA 0.033 54.913 54.840 0.067 0.000 0.884 211 L CB -0.632 41.429 42.059 0.003 0.000 1.065 211 L HN 0.319 nan 8.230 nan 0.000 0.457 212 E N -0.063 120.197 120.200 0.099 0.000 2.313 212 E HA -0.183 4.167 4.350 0.001 0.000 0.190 212 E C -0.712 175.931 176.600 0.072 0.000 1.406 212 E CA -0.126 56.315 56.400 0.068 0.000 0.668 212 E CB -1.619 28.109 29.700 0.046 0.000 1.135 212 E HN 0.361 nan 8.360 nan 0.000 0.375 213 C N 1.797 121.142 119.300 0.074 0.000 2.355 213 C HA 0.421 4.882 4.460 0.001 0.000 0.332 213 C C -1.725 173.264 174.990 -0.002 0.000 1.255 213 C CA -1.504 57.547 59.018 0.055 0.000 1.792 213 C CB 0.805 28.599 27.740 0.091 0.000 2.300 213 C HN 0.309 nan 8.230 nan 0.000 0.515 214 P HA 0.285 nan 4.420 nan 0.000 0.244 214 P C -0.597 176.660 177.300 -0.070 0.000 1.769 214 P CA 0.587 63.673 63.100 -0.023 0.000 1.102 214 P CB -0.013 31.670 31.700 -0.029 0.000 1.937 215 I N 2.248 122.740 120.570 -0.129 0.000 2.689 215 I HA 0.462 4.632 4.170 0.001 0.000 0.299 215 I C -0.994 174.942 176.117 -0.302 0.000 1.059 215 I CA -1.861 59.268 61.300 -0.285 0.000 1.055 215 I CB 2.253 39.949 38.000 -0.506 0.000 1.243 215 I HN -0.071 nan 8.210 nan 0.000 0.425 216 I N 6.965 127.362 120.570 -0.289 0.000 2.355 216 I HA 0.297 4.467 4.170 0.001 0.000 0.288 216 I C -1.054 174.929 176.117 -0.223 0.000 0.999 216 I CA -0.395 60.799 61.300 -0.176 0.000 1.163 216 I CB 0.974 38.937 38.000 -0.062 0.000 1.316 216 I HN 0.361 nan 8.210 nan 0.000 0.454 217 F N 6.275 126.256 119.950 0.051 0.000 2.424 217 F HA 0.307 4.834 4.527 0.001 0.000 0.356 217 F C -0.093 175.749 175.800 0.071 0.000 1.110 217 F CA -0.346 57.757 58.000 0.170 0.000 1.161 217 F CB 0.576 39.667 39.000 0.152 0.000 1.115 217 F HN 0.330 nan 8.300 nan 0.000 0.507 218 F N 4.725 124.665 119.950 -0.017 0.000 2.434 218 F HA 0.434 4.962 4.527 0.001 0.000 0.355 218 F C -0.609 174.869 175.800 -0.537 0.000 1.115 218 F CA -1.015 56.841 58.000 -0.239 0.000 1.010 218 F CB 0.638 39.422 39.000 -0.359 0.000 1.234 218 F HN 0.506 nan 8.300 nan 0.000 0.439 219 C N 7.447 126.354 119.300 -0.656 0.000 2.273 219 C HA 0.534 4.995 4.460 0.001 0.000 0.328 219 C C 0.166 174.990 174.990 -0.277 0.000 1.275 219 C CA -0.691 57.886 59.018 -0.734 0.000 1.704 219 C CB -0.263 27.192 27.740 -0.476 0.000 2.326 219 C HN 0.860 nan 8.230 nan 0.000 0.517 220 R N 4.639 125.104 120.500 -0.058 0.000 2.248 220 R HA 0.179 4.519 4.340 0.001 0.000 0.337 220 R C -0.171 176.140 176.300 0.018 0.000 1.106 220 R CA -0.062 56.083 56.100 0.074 0.000 0.959 220 R CB 0.125 30.514 30.300 0.148 0.000 1.075 220 R HN 0.633 nan 8.270 nan 0.000 0.480 221 N N 3.180 121.881 118.700 0.000 0.000 2.469 221 N HA -0.004 4.736 4.740 0.001 0.000 0.239 221 N C -0.391 175.118 175.510 -0.001 0.000 1.053 221 N CA -0.296 52.768 53.050 0.023 0.000 0.937 221 N CB 0.654 39.160 38.487 0.033 0.000 1.163 221 N HN 0.528 nan 8.380 nan 0.000 0.509 222 N N 2.572 121.264 118.700 -0.014 0.000 2.235 222 N HA 0.178 4.919 4.740 0.001 0.000 0.231 222 N C 0.992 176.423 175.510 -0.132 0.000 1.177 222 N CA 0.153 53.148 53.050 -0.091 0.000 0.874 222 N CB 0.173 38.614 38.487 -0.076 0.000 1.097 222 N HN 0.532 nan 8.380 nan 0.000 0.518 223 G N -0.892 107.848 108.800 -0.100 0.000 2.253 223 G HA2 -0.276 3.684 3.960 0.001 0.000 0.251 223 G HA3 -0.276 3.684 3.960 0.001 0.000 0.251 223 G C -0.550 174.016 174.900 -0.557 0.000 0.998 223 G CA 0.458 45.409 45.100 -0.250 0.000 0.621 223 G HN 0.419 nan 8.290 nan 0.000 0.524 224 Y N -0.174 120.079 120.300 -0.079 0.000 2.513 224 Y HA 0.639 5.190 4.550 0.001 0.000 0.340 224 Y C 0.064 175.942 175.900 -0.036 0.000 1.055 224 Y CA -0.403 57.656 58.100 -0.068 0.000 1.020 224 Y CB 2.250 40.674 38.460 -0.061 0.000 1.301 224 Y HN 0.595 nan 8.280 nan 0.000 0.453 225 A N 4.521 127.398 122.820 0.094 0.000 2.316 225 A HA 0.739 5.059 4.320 0.001 0.000 0.324 225 A C 0.454 177.998 177.584 -0.067 0.000 1.375 225 A CA -0.342 51.727 52.037 0.052 0.000 0.882 225 A CB -0.637 18.378 19.000 0.026 0.000 1.152 225 A HN 0.892 nan 8.150 nan 0.000 0.512 226 I N 0.652 121.145 120.570 -0.128 0.000 4.904 226 I HA -0.468 3.702 4.170 0.001 0.000 0.038 226 I C 2.114 177.905 176.117 -0.542 0.000 0.635 226 I CA 2.094 63.203 61.300 -0.318 0.000 0.226 226 I CB -1.292 36.451 38.000 -0.428 0.000 0.330 226 I HN 0.773 nan 8.210 nan 0.000 0.150 227 S N -0.454 114.834 115.700 -0.686 0.000 2.535 227 S HA 0.141 4.612 4.470 0.001 0.000 0.214 227 S C 0.572 174.945 174.600 -0.378 0.000 0.980 227 S CA 0.391 57.899 58.200 -1.153 0.000 0.907 227 S CB 0.061 62.834 63.200 -0.712 0.000 0.790 227 S HN 0.543 nan 8.310 nan 0.000 0.510 228 T N 5.968 120.419 114.554 -0.172 0.000 2.729 228 T HA 0.420 4.771 4.350 0.001 0.000 0.296 228 T C -2.636 172.040 174.700 -0.040 0.000 0.928 228 T CA -1.217 60.838 62.100 -0.075 0.000 1.045 228 T CB 1.248 70.061 68.868 -0.091 0.000 0.902 228 T HN 0.307 nan 8.240 nan 0.000 0.500 229 P HA 0.151 nan 4.420 nan 0.000 0.276 229 P C 1.232 178.334 177.300 -0.329 0.000 1.244 229 P CA -0.414 62.488 63.100 -0.330 0.000 0.801 229 P CB 0.478 32.056 31.700 -0.203 0.000 1.006 230 T N -2.255 112.048 114.554 -0.419 0.000 2.849 230 T HA -0.192 4.159 4.350 0.001 0.000 0.270 230 T C 1.754 176.071 174.700 -0.639 0.000 1.066 230 T CA 1.786 63.548 62.100 -0.563 0.000 1.130 230 T CB -1.348 67.244 68.868 -0.460 0.000 0.864 230 T HN 0.512 nan 8.240 nan 0.000 0.481 231 S N 1.839 117.320 115.700 -0.365 0.000 2.442 231 S HA -0.109 4.362 4.470 0.001 0.000 0.236 231 S C 1.661 176.130 174.600 -0.219 0.000 1.007 231 S CA 0.966 59.012 58.200 -0.256 0.000 0.965 231 S CB -0.470 62.647 63.200 -0.139 0.000 0.773 231 S HN 0.773 nan 8.310 nan 0.000 0.504 232 E N -0.297 119.772 120.200 -0.217 0.000 2.481 232 E HA 0.150 4.501 4.350 0.001 0.000 0.198 232 E C 1.641 178.141 176.600 -0.167 0.000 1.027 232 E CA 0.036 56.345 56.400 -0.152 0.000 0.900 232 E CB 0.093 29.732 29.700 -0.102 0.000 0.993 232 E HN 0.455 nan 8.360 nan 0.000 0.482 233 Q N 0.218 119.848 119.800 -0.284 0.000 2.297 233 Q HA 0.026 4.366 4.340 0.001 0.000 0.203 233 Q C -0.560 175.384 176.000 -0.094 0.000 0.931 233 Q CA 0.687 56.365 55.803 -0.210 0.000 0.885 233 Q CB 0.416 29.002 28.738 -0.253 0.000 0.991 233 Q HN 0.281 nan 8.270 nan 0.000 0.498 234 Y N -4.831 115.455 120.300 -0.023 0.000 2.702 234 Y HA 0.622 5.173 4.550 0.001 0.000 0.336 234 Y C -0.291 175.599 175.900 -0.016 0.000 1.203 234 Y CA -1.199 56.891 58.100 -0.018 0.000 1.072 234 Y CB 0.366 38.823 38.460 -0.006 0.000 1.327 234 Y HN -0.361 nan 8.280 nan 0.000 0.456 235 R N 0.737 121.399 120.500 0.270 0.000 2.487 235 R HA 0.351 4.691 4.340 0.001 0.000 0.272 235 R C 0.501 176.909 176.300 0.180 0.000 0.928 235 R CA 0.289 56.489 56.100 0.165 0.000 1.077 235 R CB 1.144 31.481 30.300 0.062 0.000 1.265 235 R HN 1.011 nan 8.270 nan 0.000 0.537 236 G N 0.330 109.244 108.800 0.189 0.000 2.563 236 G HA2 -0.003 3.957 3.960 0.001 0.000 0.283 236 G HA3 -0.003 3.957 3.960 0.001 0.000 0.283 236 G C -0.582 174.360 174.900 0.070 0.000 1.309 236 G CA -0.284 44.862 45.100 0.077 0.000 1.022 236 G HN -0.007 nan 8.290 nan 0.000 0.501 237 D N -0.076 120.324 120.400 0.000 0.000 2.600 237 D HA 0.418 5.059 4.640 0.001 0.000 0.226 237 D C 1.247 177.470 176.300 -0.128 0.000 1.119 237 D CA 1.228 55.224 54.000 -0.007 0.000 1.051 237 D CB -0.856 39.945 40.800 0.001 0.000 1.106 237 D HN 0.904 nan 8.370 nan 0.000 0.491 238 G N 1.785 110.382 108.800 -0.340 0.000 2.645 238 G HA2 -0.314 3.646 3.960 0.001 0.000 0.246 238 G HA3 -0.314 3.646 3.960 0.001 0.000 0.246 238 G C 0.746 175.314 174.900 -0.552 0.000 1.322 238 G CA -0.096 44.646 45.100 -0.598 0.000 0.898 238 G HN 0.341 nan 8.290 nan 0.000 0.573 239 I N 1.239 121.619 120.570 -0.318 0.000 2.480 239 I HA 0.184 4.355 4.170 0.001 0.000 0.251 239 I C 3.194 179.297 176.117 -0.024 0.000 1.124 239 I CA 2.251 63.485 61.300 -0.111 0.000 1.444 239 I CB -0.953 37.075 38.000 0.046 0.000 1.098 239 I HN 0.883 nan 8.210 nan 0.000 0.428 240 A N 0.528 123.316 122.820 -0.053 0.000 1.948 240 A HA -0.193 4.128 4.320 0.001 0.000 0.220 240 A C 2.465 180.035 177.584 -0.023 0.000 1.177 240 A CA 1.997 54.013 52.037 -0.035 0.000 0.636 240 A CB -1.009 17.967 19.000 -0.040 0.000 0.815 240 A HN 0.389 nan 8.150 nan 0.000 0.449 241 A N -0.290 122.509 122.820 -0.035 0.000 2.066 241 A HA -0.082 4.239 4.320 0.001 0.000 0.218 241 A C 2.114 179.695 177.584 -0.006 0.000 1.157 241 A CA 1.143 53.165 52.037 -0.025 0.000 0.670 241 A CB -0.400 18.579 19.000 -0.035 0.000 0.804 241 A HN 0.604 nan 8.150 nan 0.000 0.453 242 R N -0.504 120.014 120.500 0.030 0.000 2.148 242 R HA -0.056 4.284 4.340 0.001 0.000 0.227 242 R C 2.296 178.705 176.300 0.182 0.000 1.103 242 R CA 0.874 57.040 56.100 0.110 0.000 0.983 242 R CB -0.576 29.872 30.300 0.248 0.000 0.874 242 R HN 0.481 nan 8.270 nan 0.000 0.451 243 G N 2.477 111.347 108.800 0.117 0.000 2.491 243 G HA2 -0.208 3.752 3.960 0.001 0.000 0.218 243 G HA3 -0.208 3.752 3.960 0.001 0.000 0.218 243 G C -0.861 174.079 174.900 0.067 0.000 1.180 243 G CA 0.612 45.751 45.100 0.065 0.000 0.774 243 G HN 0.253 nan 8.290 nan 0.000 0.562 244 P HA -0.059 nan 4.420 nan 0.000 0.217 244 P C 2.074 179.354 177.300 -0.033 0.000 1.148 244 P CA 1.684 64.771 63.100 -0.022 0.000 0.828 244 P CB -0.395 31.287 31.700 -0.031 0.000 0.783 245 G N -1.751 107.003 108.800 -0.076 0.000 2.462 245 G HA2 -0.252 3.709 3.960 0.001 0.000 0.220 245 G HA3 -0.252 3.709 3.960 0.001 0.000 0.220 245 G C 0.939 175.706 174.900 -0.222 0.000 1.121 245 G CA 0.537 45.529 45.100 -0.181 0.000 0.758 245 G HN 0.312 nan 8.290 nan 0.000 0.559 246 Y N -0.068 120.235 120.300 0.005 0.000 2.490 246 Y HA 0.318 4.869 4.550 0.001 0.000 0.281 246 Y C 2.100 177.983 175.900 -0.029 0.000 1.174 246 Y CA 0.152 58.254 58.100 0.004 0.000 1.295 246 Y CB 0.551 39.021 38.460 0.018 0.000 1.062 246 Y HN 0.278 nan 8.280 nan 0.000 0.522 247 G N 1.036 109.878 108.800 0.070 0.000 2.136 247 G HA2 -0.288 3.672 3.960 0.001 0.000 0.242 247 G HA3 -0.288 3.672 3.960 0.001 0.000 0.242 247 G C -0.070 174.811 174.900 -0.033 0.000 0.989 247 G CA -0.055 45.050 45.100 0.009 0.000 0.682 247 G HN 0.305 nan 8.290 nan 0.000 0.522 248 I N 1.862 122.413 120.570 -0.033 0.000 2.331 248 I HA 0.350 4.521 4.170 0.001 0.000 0.292 248 I C 1.070 177.066 176.117 -0.202 0.000 0.998 248 I CA -0.998 60.219 61.300 -0.137 0.000 1.267 248 I CB 1.127 39.045 38.000 -0.137 0.000 1.386 248 I HN -0.027 nan 8.210 nan 0.000 0.476 249 M N 4.776 124.148 119.600 -0.379 0.000 2.252 249 M HA 0.152 4.633 4.480 0.001 0.000 0.348 249 M C -0.117 176.057 176.300 -0.210 0.000 1.334 249 M CA 0.770 55.853 55.300 -0.362 0.000 1.071 249 M CB 0.025 32.211 32.600 -0.690 0.000 1.763 249 M HN 0.516 nan 8.290 nan 0.000 0.452 250 S N 3.699 119.353 115.700 -0.077 0.000 2.548 250 S HA 0.847 5.318 4.470 0.001 0.000 0.286 250 S C -0.787 173.811 174.600 -0.003 0.000 1.098 250 S CA -0.774 57.406 58.200 -0.033 0.000 0.930 250 S CB 2.792 65.962 63.200 -0.050 0.000 1.070 250 S HN 0.732 nan 8.310 nan 0.000 0.480 251 I N 1.199 121.765 120.570 -0.007 0.000 2.918 251 I HA 0.531 4.702 4.170 0.001 0.000 0.301 251 I C -1.327 174.775 176.117 -0.025 0.000 1.312 251 I CA -0.699 60.594 61.300 -0.012 0.000 1.007 251 I CB 1.964 39.955 38.000 -0.015 0.000 1.281 251 I HN 0.605 nan 8.210 nan 0.000 0.440 252 R N 5.613 126.114 120.500 0.002 0.000 2.514 252 R HA 0.805 5.146 4.340 0.001 0.000 0.301 252 R C -1.645 174.696 176.300 0.069 0.000 0.962 252 R CA -0.541 55.563 56.100 0.007 0.000 0.882 252 R CB 1.817 32.129 30.300 0.019 0.000 1.143 252 R HN 0.484 nan 8.270 nan 0.000 0.452 253 V N 0.050 119.996 119.914 0.054 0.000 2.962 253 V HA 0.402 4.523 4.120 0.001 0.000 0.313 253 V C -0.672 175.476 176.094 0.090 0.000 1.099 253 V CA -1.135 61.244 62.300 0.132 0.000 0.971 253 V CB 1.901 33.826 31.823 0.169 0.000 1.028 253 V HN 0.770 nan 8.190 nan 0.000 0.430 254 D N 2.552 123.005 120.400 0.088 0.000 2.346 254 D HA 0.238 4.879 4.640 0.001 0.000 0.267 254 D C 1.304 177.653 176.300 0.082 0.000 1.320 254 D CA 0.988 55.037 54.000 0.081 0.000 0.951 254 D CB 1.140 41.972 40.800 0.054 0.000 1.079 254 D HN 0.933 nan 8.370 nan 0.000 0.509 255 G N 3.672 112.524 108.800 0.087 0.000 2.679 255 G HA2 -0.200 3.760 3.960 0.001 0.000 0.212 255 G HA3 -0.200 3.760 3.960 0.001 0.000 0.212 255 G C 1.139 176.080 174.900 0.068 0.000 1.137 255 G CA -0.123 45.036 45.100 0.097 0.000 0.787 255 G HN 0.417 nan 8.290 nan 0.000 0.534 256 N N 0.667 119.410 118.700 0.071 0.000 2.322 256 N HA 0.070 4.811 4.740 0.001 0.000 0.194 256 N C -0.528 174.997 175.510 0.025 0.000 1.126 256 N CA 0.115 53.198 53.050 0.055 0.000 0.845 256 N CB 0.654 39.215 38.487 0.122 0.000 0.976 256 N HN 0.210 nan 8.380 nan 0.000 0.475 257 D N 0.732 121.138 120.400 0.011 0.000 2.446 257 D HA 0.054 4.694 4.640 0.001 0.000 0.251 257 D C 1.495 177.755 176.300 -0.067 0.000 1.137 257 D CA -0.548 53.424 54.000 -0.047 0.000 0.890 257 D CB 1.144 41.925 40.800 -0.031 0.000 1.071 257 D HN -0.102 nan 8.370 nan 0.000 0.528 258 V N 2.469 122.276 119.914 -0.178 0.000 2.317 258 V HA -0.258 3.862 4.120 0.001 0.000 0.251 258 V C 1.870 177.926 176.094 -0.064 0.000 1.065 258 V CA 1.401 63.589 62.300 -0.188 0.000 1.049 258 V CB -1.305 30.304 31.823 -0.356 0.000 0.651 258 V HN 0.459 nan 8.190 nan 0.000 0.450 259 F N 0.982 120.914 119.950 -0.030 0.000 2.293 259 F HA 0.233 4.761 4.527 0.001 0.000 0.297 259 F C 2.768 178.606 175.800 0.063 0.000 1.089 259 F CA 0.791 58.781 58.000 -0.017 0.000 1.377 259 F CB -0.457 38.453 39.000 -0.149 0.000 1.051 259 F HN 0.264 nan 8.300 nan 0.000 0.511 260 A N 0.250 123.150 122.820 0.133 0.000 1.877 260 A HA -0.129 4.192 4.320 0.001 0.000 0.216 260 A C 2.281 180.019 177.584 0.257 0.000 1.186 260 A CA 1.743 53.817 52.037 0.061 0.000 0.620 260 A CB -1.154 17.755 19.000 -0.152 0.000 0.822 260 A HN 0.145 nan 8.150 nan 0.000 0.443 261 V N -1.265 118.780 119.914 0.219 0.000 2.287 261 V HA -0.306 3.815 4.120 0.001 0.000 0.248 261 V C 2.360 178.616 176.094 0.269 0.000 1.053 261 V CA 2.245 64.706 62.300 0.269 0.000 1.027 261 V CB -1.064 30.919 31.823 0.266 0.000 0.646 261 V HN 0.721 nan 8.190 nan 0.000 0.447 262 Y N 1.834 122.227 120.300 0.154 0.000 2.097 262 Y HA -0.274 4.276 4.550 0.001 0.000 0.282 262 Y C 2.555 178.533 175.900 0.129 0.000 1.152 262 Y CA 2.237 60.413 58.100 0.127 0.000 1.136 262 Y CB -0.405 38.142 38.460 0.144 0.000 0.975 262 Y HN 0.286 nan 8.280 nan 0.000 0.498 263 N N 0.596 119.454 118.700 0.263 0.000 2.061 263 N HA -0.228 4.513 4.740 0.001 0.000 0.193 263 N C 1.977 177.506 175.510 0.033 0.000 1.030 263 N CA 1.802 54.951 53.050 0.165 0.000 0.856 263 N CB -0.969 37.731 38.487 0.354 0.000 1.023 263 N HN 0.562 nan 8.380 nan 0.000 0.424 264 A N 0.084 122.973 122.820 0.114 0.000 1.902 264 A HA -0.106 4.215 4.320 0.001 0.000 0.217 264 A C 2.359 179.911 177.584 -0.053 0.000 1.181 264 A CA 2.006 54.053 52.037 0.015 0.000 0.623 264 A CB -1.062 17.986 19.000 0.081 0.000 0.818 264 A HN 0.335 nan 8.150 nan 0.000 0.443 265 T N -0.301 114.240 114.554 -0.022 0.000 2.746 265 T HA -0.128 4.223 4.350 0.001 0.000 0.267 265 T C 2.037 176.617 174.700 -0.200 0.000 1.039 265 T CA 1.799 63.863 62.100 -0.059 0.000 1.142 265 T CB -0.170 68.702 68.868 0.008 0.000 0.866 265 T HN 0.507 nan 8.240 nan 0.000 0.444 266 K N 1.352 121.554 120.400 -0.329 0.000 2.032 266 K HA -0.124 4.197 4.320 0.001 0.000 0.209 266 K C 2.232 178.681 176.600 -0.252 0.000 1.048 266 K CA 1.523 57.597 56.287 -0.355 0.000 0.927 266 K CB -0.254 31.932 32.500 -0.523 0.000 0.712 266 K HN 0.184 nan 8.250 nan 0.000 0.441 267 E N -0.119 119.939 120.200 -0.237 0.000 2.072 267 E HA 0.016 4.367 4.350 0.001 0.000 0.190 267 E C 1.702 178.045 176.600 -0.428 0.000 0.982 267 E CA 1.390 57.639 56.400 -0.252 0.000 0.803 267 E CB -0.442 29.139 29.700 -0.199 0.000 0.755 267 E HN 0.319 nan 8.360 nan 0.000 0.453 268 A N 1.384 123.908 122.820 -0.495 0.000 1.908 268 A HA -0.227 4.094 4.320 0.001 0.000 0.218 268 A C 2.310 179.517 177.584 -0.628 0.000 1.181 268 A CA 1.801 53.325 52.037 -0.854 0.000 0.627 268 A CB -0.626 18.142 19.000 -0.385 0.000 0.818 268 A HN 0.187 nan 8.150 nan 0.000 0.445 269 R N -0.409 119.885 120.500 -0.342 0.000 2.062 269 R HA -0.116 4.225 4.340 0.001 0.000 0.231 269 R C 2.430 178.604 176.300 -0.209 0.000 1.136 269 R CA 1.667 57.632 56.100 -0.224 0.000 0.948 269 R CB -0.473 29.730 30.300 -0.162 0.000 0.845 269 R HN 0.583 nan 8.270 nan 0.000 0.430 270 R N 0.247 120.618 120.500 -0.214 0.000 2.096 270 R HA -0.147 4.193 4.340 0.001 0.000 0.240 270 R C 2.386 178.589 176.300 -0.163 0.000 1.139 270 R CA 1.924 57.928 56.100 -0.160 0.000 0.952 270 R CB -0.052 30.162 30.300 -0.143 0.000 0.854 270 R HN 0.227 nan 8.270 nan 0.000 0.436 271 R N -0.808 119.525 120.500 -0.280 0.000 2.100 271 R HA 0.065 4.405 4.340 0.001 0.000 0.220 271 R C 2.324 178.612 176.300 -0.019 0.000 1.091 271 R CA 0.833 56.823 56.100 -0.183 0.000 0.986 271 R CB -0.160 29.973 30.300 -0.279 0.000 0.888 271 R HN 0.213 nan 8.270 nan 0.000 0.444 272 A N 0.938 123.696 122.820 -0.103 0.000 1.892 272 A HA -0.157 4.164 4.320 0.001 0.000 0.218 272 A C 2.296 179.899 177.584 0.031 0.000 1.188 272 A CA 1.737 53.840 52.037 0.110 0.000 0.631 272 A CB -0.651 18.394 19.000 0.075 0.000 0.822 272 A HN 0.113 nan 8.150 nan 0.000 0.447 273 V N -0.362 119.534 119.914 -0.030 0.000 2.358 273 V HA -0.180 3.940 4.120 0.001 0.000 0.246 273 V C 3.004 179.087 176.094 -0.019 0.000 1.047 273 V CA 1.840 64.121 62.300 -0.031 0.000 1.035 273 V CB -1.336 30.459 31.823 -0.047 0.000 0.658 273 V HN 0.624 nan 8.190 nan 0.000 0.452 274 A N -0.010 122.800 122.820 -0.017 0.000 1.873 274 A HA -0.195 4.125 4.320 0.001 0.000 0.215 274 A C 2.106 179.694 177.584 0.008 0.000 1.186 274 A CA 1.874 53.906 52.037 -0.008 0.000 0.616 274 A CB -0.340 18.653 19.000 -0.011 0.000 0.823 274 A HN 0.608 nan 8.150 nan 0.000 0.442 275 E N -0.772 119.449 120.200 0.034 0.000 2.476 275 E HA 0.064 4.415 4.350 0.001 0.000 0.199 275 E C -0.489 176.131 176.600 0.033 0.000 1.021 275 E CA -0.195 56.231 56.400 0.043 0.000 0.907 275 E CB 0.212 29.961 29.700 0.081 0.000 0.974 275 E HN 0.455 nan 8.360 nan 0.000 0.489 276 N N 2.427 121.144 118.700 0.028 0.000 2.696 276 N HA -0.195 4.546 4.740 0.001 0.000 0.256 276 N C -0.992 174.536 175.510 0.029 0.000 1.031 276 N CA 1.213 54.271 53.050 0.014 0.000 0.730 276 N CB -1.184 37.296 38.487 -0.013 0.000 0.894 276 N HN 0.499 nan 8.380 nan 0.000 0.544 277 Q N -1.131 118.707 119.800 0.064 0.000 2.345 277 Q HA 0.644 4.984 4.340 0.001 0.000 0.275 277 Q C -3.198 172.821 176.000 0.032 0.000 1.063 277 Q CA -1.696 54.120 55.803 0.022 0.000 0.819 277 Q CB 3.405 32.128 28.738 -0.024 0.000 1.356 277 Q HN -0.078 nan 8.270 nan 0.000 0.418 278 P HA 0.230 nan 4.420 nan 0.000 0.275 278 P C -1.263 175.887 177.300 -0.251 0.000 1.228 278 P CA -0.075 62.988 63.100 -0.061 0.000 0.786 278 P CB 0.465 32.175 31.700 0.017 0.000 0.927 279 F N 1.304 121.219 119.950 -0.058 0.000 2.551 279 F HA 0.432 4.959 4.527 0.001 0.000 0.316 279 F C 0.050 175.854 175.800 0.007 0.000 1.089 279 F CA -0.971 57.007 58.000 -0.035 0.000 0.915 279 F CB 1.848 40.813 39.000 -0.059 0.000 1.186 279 F HN 0.073 nan 8.300 nan 0.000 0.456 280 L N 4.887 126.167 121.223 0.094 0.000 2.325 280 L HA 0.666 5.006 4.340 0.001 0.000 0.281 280 L C -1.153 175.716 176.870 -0.001 0.000 1.004 280 L CA -0.491 54.375 54.840 0.043 0.000 0.823 280 L CB 0.879 42.870 42.059 -0.113 0.000 1.236 280 L HN 0.458 nan 8.230 nan 0.000 0.415 281 I N 4.335 124.856 120.570 -0.083 0.000 2.378 281 I HA 0.404 4.574 4.170 0.001 0.000 0.291 281 I C -0.291 175.572 176.117 -0.423 0.000 0.992 281 I CA -0.504 60.648 61.300 -0.247 0.000 1.154 281 I CB 1.810 39.608 38.000 -0.337 0.000 1.315 281 I HN 0.616 nan 8.210 nan 0.000 0.448 282 E N 5.551 125.575 120.200 -0.294 0.000 2.113 282 E HA 0.607 4.958 4.350 0.001 0.000 0.273 282 E C -0.963 175.485 176.600 -0.252 0.000 0.924 282 E CA -0.722 55.513 56.400 -0.275 0.000 0.764 282 E CB 1.442 31.063 29.700 -0.131 0.000 1.104 282 E HN 0.732 nan 8.360 nan 0.000 0.406 283 A N 6.124 128.758 122.820 -0.311 0.000 2.249 283 A HA 0.416 4.737 4.320 0.001 0.000 0.314 283 A C -0.339 177.227 177.584 -0.029 0.000 1.290 283 A CA -0.708 51.252 52.037 -0.129 0.000 0.893 283 A CB 0.408 19.388 19.000 -0.033 0.000 1.165 283 A HN 0.600 nan 8.150 nan 0.000 0.530 284 M N 2.430 122.035 119.600 0.009 0.000 2.146 284 M HA 0.427 4.908 4.480 0.001 0.000 0.357 284 M C 0.522 176.832 176.300 0.017 0.000 1.261 284 M CA 0.427 55.743 55.300 0.026 0.000 1.106 284 M CB 0.266 32.907 32.600 0.068 0.000 1.612 284 M HN 0.818 nan 8.290 nan 0.000 0.470 285 T N 2.025 116.550 114.554 -0.048 0.000 2.598 285 T HA 0.657 5.008 4.350 0.001 0.000 0.289 285 T C -2.174 172.347 174.700 -0.298 0.000 1.056 285 T CA -0.381 61.645 62.100 -0.124 0.000 1.088 285 T CB 1.382 70.219 68.868 -0.052 0.000 1.519 285 T HN 0.565 nan 8.240 nan 0.000 0.488 286 Y N 0.928 120.919 120.300 -0.515 0.000 2.441 286 Y HA 0.563 5.113 4.550 0.001 0.000 0.334 286 Y C -0.435 175.305 175.900 -0.266 0.000 1.061 286 Y CA -0.844 56.895 58.100 -0.601 0.000 1.032 286 Y CB 1.384 38.921 38.460 -1.539 0.000 1.266 286 Y HN 0.591 nan 8.280 nan 0.000 0.441 287 R N 6.941 127.101 120.500 -0.567 0.000 2.351 287 R HA 0.237 4.577 4.340 0.001 0.000 0.321 287 R C 0.437 176.595 176.300 -0.236 0.000 1.182 287 R CA 0.362 56.288 56.100 -0.290 0.000 1.011 287 R CB -0.065 30.131 30.300 -0.174 0.000 1.048 287 R HN 0.986 nan 8.270 nan 0.000 0.490 288 I N 2.221 122.823 120.570 0.052 0.000 2.353 288 I HA -0.077 4.094 4.170 0.001 0.000 0.248 288 I C 1.546 177.728 176.117 0.108 0.000 1.119 288 I CA 0.839 62.263 61.300 0.207 0.000 1.417 288 I CB -0.161 37.978 38.000 0.231 0.000 1.078 288 I HN 0.598 nan 8.210 nan 0.000 0.421 289 G N -0.389 108.485 108.800 0.122 0.000 2.588 289 G HA2 0.175 4.135 3.960 0.001 0.000 0.281 289 G HA3 0.175 4.135 3.960 0.001 0.000 0.281 289 G C -0.194 174.647 174.900 -0.099 0.000 1.236 289 G CA -0.444 44.678 45.100 0.036 0.000 0.969 289 G HN 0.158 nan 8.290 nan 0.000 0.504 290 H N -1.198 117.899 119.070 0.045 0.000 2.895 290 H HA -0.045 4.512 4.556 0.001 0.000 0.371 290 H C 1.334 176.713 175.328 0.085 0.000 1.219 290 H CA 0.989 57.082 56.048 0.075 0.000 1.431 290 H CB 0.618 30.444 29.762 0.108 0.000 1.414 290 H HN 0.792 nan 8.280 nan 0.000 0.617 291 H N 0.772 119.972 119.070 0.217 0.000 2.353 291 H HA -0.097 4.459 4.556 0.001 0.000 0.300 291 H C 0.267 175.629 175.328 0.057 0.000 1.090 291 H CA 1.498 57.624 56.048 0.131 0.000 1.327 291 H CB 0.436 30.283 29.762 0.141 0.000 1.383 291 H HN 0.562 nan 8.280 nan 0.000 0.508 292 S N -2.937 112.745 115.700 -0.030 0.000 2.703 292 S HA 0.136 4.607 4.470 0.001 0.000 0.273 292 S C 1.063 175.673 174.600 0.016 0.000 1.178 292 S CA -0.242 57.856 58.200 -0.171 0.000 0.838 292 S CB 0.714 63.785 63.200 -0.215 0.000 1.178 292 S HN 0.334 nan 8.310 nan 0.000 0.494 293 T N -0.679 113.797 114.554 -0.131 0.000 3.007 293 T HA 0.028 4.379 4.350 0.001 0.000 0.270 293 T C 1.376 176.076 174.700 0.000 0.000 1.107 293 T CA 1.389 63.441 62.100 -0.079 0.000 1.118 293 T CB -0.788 67.938 68.868 -0.235 0.000 0.889 293 T HN 0.509 nan 8.240 nan 0.000 0.506 294 S N 1.212 116.978 115.700 0.111 0.000 2.603 294 S HA 0.158 4.628 4.470 0.001 0.000 0.220 294 S C 0.229 174.899 174.600 0.116 0.000 0.967 294 S CA -0.155 58.126 58.200 0.135 0.000 0.920 294 S CB -0.194 63.132 63.200 0.211 0.000 0.773 294 S HN 0.701 nan 8.310 nan 0.000 0.529 295 D N 1.625 122.100 120.400 0.126 0.000 2.278 295 D HA 0.294 4.934 4.640 0.001 0.000 0.245 295 D C -1.492 174.817 176.300 0.015 0.000 1.052 295 D CA -0.540 53.554 54.000 0.157 0.000 0.834 295 D CB 1.162 42.149 40.800 0.312 0.000 1.194 295 D HN -0.181 nan 8.370 nan 0.000 0.481 296 D N 1.990 122.402 120.400 0.021 0.000 2.454 296 D HA 0.097 4.737 4.640 0.001 0.000 0.225 296 D C 0.695 177.019 176.300 0.041 0.000 1.081 296 D CA -0.404 53.565 54.000 -0.052 0.000 0.864 296 D CB 0.935 41.705 40.800 -0.050 0.000 1.040 296 D HN 0.252 nan 8.370 nan 0.000 0.517 297 S N 1.584 117.404 115.700 0.201 0.000 2.561 297 S HA -0.130 4.340 4.470 0.001 0.000 0.225 297 S C 1.651 175.864 174.600 -0.646 0.000 0.977 297 S CA 0.676 58.642 58.200 -0.389 0.000 0.926 297 S CB -0.299 62.808 63.200 -0.155 0.000 0.769 297 S HN 0.333 nan 8.310 nan 0.000 0.533 298 S N 0.996 116.559 115.700 -0.228 0.000 2.561 298 S HA 0.310 4.780 4.470 0.001 0.000 0.225 298 S C 1.740 176.237 174.600 -0.170 0.000 0.977 298 S CA 0.298 58.394 58.200 -0.173 0.000 0.926 298 S CB -0.424 62.754 63.200 -0.036 0.000 0.769 298 S HN 0.708 nan 8.310 nan 0.000 0.533 299 A N 0.860 123.560 122.820 -0.200 0.000 2.119 299 A HA 0.212 4.532 4.320 0.001 0.000 0.216 299 A C 1.512 179.113 177.584 0.028 0.000 1.152 299 A CA 0.752 52.761 52.037 -0.046 0.000 0.708 299 A CB -0.592 18.442 19.000 0.057 0.000 0.805 299 A HN 0.965 nan 8.150 nan 0.000 0.460 300 Y N -1.750 118.565 120.300 0.024 0.000 2.672 300 Y HA 0.499 5.050 4.550 0.001 0.000 0.252 300 Y C 0.124 176.046 175.900 0.035 0.000 1.132 300 Y CA -0.611 57.506 58.100 0.029 0.000 1.228 300 Y CB -0.147 38.329 38.460 0.026 0.000 1.310 300 Y HN 0.342 nan 8.280 nan 0.000 0.549 308 Y N 3.121 123.373 120.300 -0.080 0.000 2.673 308 Y HA -0.500 4.050 4.550 0.001 0.000 0.496 308 Y C 0.888 176.641 175.900 -0.245 0.000 0.873 308 Y CA 3.397 61.363 58.100 -0.223 0.000 3.374 308 Y CB -1.391 36.838 38.460 -0.387 0.000 0.792 308 Y HN 0.602 nan 8.280 nan 0.000 0.565 309 W N 0.779 121.902 121.300 -0.295 0.000 2.318 309 W HA -0.188 4.472 4.660 0.001 0.000 0.313 309 W C 2.564 178.994 176.519 -0.149 0.000 1.221 309 W CA 1.921 59.089 57.345 -0.295 0.000 1.266 309 W CB -0.889 28.463 29.460 -0.180 0.000 1.150 309 W HN 0.436 nan 8.180 nan 0.000 0.496 310 D N -0.080 120.425 120.400 0.174 0.000 2.144 310 D HA -0.163 4.478 4.640 0.001 0.000 0.199 310 D C 1.878 178.225 176.300 0.077 0.000 0.984 310 D CA 1.488 55.602 54.000 0.190 0.000 0.834 310 D CB -0.009 40.861 40.800 0.117 0.000 0.955 310 D HN -0.011 nan 8.370 nan 0.000 0.465 311 K N -0.726 119.649 120.400 -0.043 0.000 2.334 311 K HA 0.144 4.465 4.320 0.001 0.000 0.195 311 K C 1.391 177.915 176.600 -0.125 0.000 1.045 311 K CA 0.356 56.601 56.287 -0.071 0.000 1.004 311 K CB 0.596 33.057 32.500 -0.064 0.000 0.837 311 K HN 0.286 nan 8.250 nan 0.000 0.510 312 Q N -0.290 119.339 119.800 -0.284 0.000 2.143 312 Q HA 0.060 4.400 4.340 0.001 0.000 0.242 312 Q C -0.530 175.236 176.000 -0.390 0.000 0.790 312 Q CA 0.107 55.683 55.803 -0.378 0.000 0.954 312 Q CB 1.258 29.649 28.738 -0.578 0.000 1.155 312 Q HN -0.005 nan 8.270 nan 0.000 0.474 313 D N 0.465 120.658 120.400 -0.344 0.000 2.978 313 D HA 0.069 4.709 4.640 0.001 0.000 0.268 313 D C -1.652 174.728 176.300 0.133 0.000 1.252 313 D CA -0.108 53.813 54.000 -0.132 0.000 0.771 313 D CB 0.221 40.823 40.800 -0.329 0.000 1.361 313 D HN 0.084 nan 8.370 nan 0.000 0.558 314 H N 1.879 120.979 119.070 0.051 0.000 2.466 314 H HA 0.337 4.893 4.556 0.001 0.000 0.338 314 H C -1.749 173.619 175.328 0.067 0.000 1.091 314 H CA -1.797 54.300 56.048 0.083 0.000 1.207 314 H CB 2.391 32.178 29.762 0.042 0.000 1.466 314 H HN 0.026 nan 8.280 nan 0.000 0.493 315 P HA -0.128 nan 4.420 nan 0.000 0.216 315 P C 1.634 179.051 177.300 0.196 0.000 1.150 315 P CA 1.078 64.238 63.100 0.100 0.000 0.837 315 P CB 0.661 32.354 31.700 -0.013 0.000 0.786 316 I N -0.328 120.489 120.570 0.412 0.000 2.286 316 I HA -0.174 3.997 4.170 0.001 0.000 0.245 316 I C 2.378 178.587 176.117 0.154 0.000 1.104 316 I CA 1.336 62.768 61.300 0.220 0.000 1.397 316 I CB -0.690 37.379 38.000 0.114 0.000 1.072 316 I HN -0.067 nan 8.210 nan 0.000 0.417 317 S N 0.414 116.170 115.700 0.093 0.000 2.382 317 S HA -0.188 4.283 4.470 0.001 0.000 0.228 317 S C 2.054 176.653 174.600 -0.001 0.000 1.027 317 S CA 1.136 59.323 58.200 -0.021 0.000 0.991 317 S CB -0.359 62.845 63.200 0.007 0.000 0.823 317 S HN 0.352 nan 8.310 nan 0.000 0.469 318 R N 0.490 121.067 120.500 0.129 0.000 2.073 318 R HA -0.067 4.273 4.340 0.001 0.000 0.234 318 R C 2.318 178.682 176.300 0.107 0.000 1.134 318 R CA 1.219 57.416 56.100 0.161 0.000 0.952 318 R CB -0.446 29.914 30.300 0.100 0.000 0.850 318 R HN 0.317 nan 8.270 nan 0.000 0.433 319 L N 1.364 122.613 121.223 0.043 0.000 2.046 319 L HA -0.162 4.179 4.340 0.001 0.000 0.208 319 L C 2.422 179.292 176.870 -0.001 0.000 1.077 319 L CA 1.787 56.635 54.840 0.012 0.000 0.747 319 L CB -0.699 41.371 42.059 0.020 0.000 0.896 319 L HN 0.114 nan 8.230 nan 0.000 0.432 320 R N -1.606 118.854 120.500 -0.067 0.000 2.096 320 R HA -0.221 4.120 4.340 0.001 0.000 0.240 320 R C 2.360 178.570 176.300 -0.150 0.000 1.139 320 R CA 1.757 57.691 56.100 -0.276 0.000 0.952 320 R CB -0.401 29.797 30.300 -0.171 0.000 0.854 320 R HN 0.534 nan 8.270 nan 0.000 0.436 321 H N -0.968 118.117 119.070 0.025 0.000 2.352 321 H HA -0.196 4.361 4.556 0.001 0.000 0.299 321 H C 1.819 177.160 175.328 0.021 0.000 1.097 321 H CA 1.786 57.850 56.048 0.026 0.000 1.311 321 H CB -0.683 29.102 29.762 0.038 0.000 1.377 321 H HN 0.354 nan 8.280 nan 0.000 0.504 322 Y N 1.536 121.880 120.300 0.074 0.000 2.097 322 Y HA -0.224 4.326 4.550 0.001 0.000 0.282 322 Y C 2.594 178.476 175.900 -0.030 0.000 1.152 322 Y CA 1.305 59.425 58.100 0.033 0.000 1.136 322 Y CB -0.652 37.859 38.460 0.085 0.000 0.975 322 Y HN 0.015 nan 8.280 nan 0.000 0.498 323 L N -0.470 120.742 121.223 -0.018 0.000 2.042 323 L HA -0.285 4.055 4.340 0.001 0.000 0.210 323 L C 2.421 179.245 176.870 -0.076 0.000 1.076 323 L CA 1.503 56.317 54.840 -0.044 0.000 0.749 323 L CB -0.724 41.275 42.059 -0.100 0.000 0.893 323 L HN 0.319 nan 8.230 nan 0.000 0.432 324 L N -0.506 120.696 121.223 -0.035 0.000 2.083 324 L HA -0.182 4.158 4.340 0.001 0.000 0.209 324 L C 2.852 179.652 176.870 -0.117 0.000 1.083 324 L CA 1.432 56.271 54.840 -0.001 0.000 0.752 324 L CB -0.672 41.422 42.059 0.057 0.000 0.899 324 L HN 0.369 nan 8.230 nan 0.000 0.433 325 S N -0.881 114.687 115.700 -0.220 0.000 2.419 325 S HA -0.181 4.289 4.470 0.001 0.000 0.233 325 S C 1.860 176.210 174.600 -0.418 0.000 1.016 325 S CA 0.810 58.840 58.200 -0.284 0.000 0.974 325 S CB -0.168 62.856 63.200 -0.293 0.000 0.786 325 S HN 0.421 nan 8.310 nan 0.000 0.492 326 Q N 0.479 119.887 119.800 -0.652 0.000 2.408 326 Q HA 0.278 4.619 4.340 0.001 0.000 0.205 326 Q C 1.453 177.118 176.000 -0.558 0.000 0.919 326 Q CA 0.715 55.972 55.803 -0.911 0.000 0.932 326 Q CB -0.036 27.465 28.738 -2.061 0.000 1.058 326 Q HN 0.820 nan 8.270 nan 0.000 0.517 327 G N 0.207 108.863 108.800 -0.239 0.000 2.149 327 G HA2 -0.177 3.784 3.960 0.001 0.000 0.235 327 G HA3 -0.177 3.784 3.960 0.001 0.000 0.235 327 G C 0.010 175.077 174.900 0.278 0.000 1.018 327 G CA 0.159 45.272 45.100 0.021 0.000 0.728 327 G HN 0.274 nan 8.290 nan 0.000 0.508 328 W N -0.609 120.712 121.300 0.035 0.000 3.278 328 W HA 0.578 5.238 4.660 0.001 0.000 0.308 328 W C 0.970 177.649 176.519 0.265 0.000 1.253 328 W CA -0.998 56.402 57.345 0.092 0.000 1.759 328 W CB -0.240 29.243 29.460 0.038 0.000 1.093 328 W HN 0.370 nan 8.180 nan 0.000 0.648 329 W N 1.485 122.848 121.300 0.104 0.000 3.161 329 W HA 0.261 4.921 4.660 0.001 0.000 0.314 329 W C -1.666 174.852 176.519 -0.001 0.000 1.245 329 W CA -0.663 56.690 57.345 0.013 0.000 1.191 329 W CB 1.289 30.704 29.460 -0.076 0.000 1.392 329 W HN -0.115 nan 8.180 nan 0.000 0.568 330 D N -0.192 120.053 120.400 -0.257 0.000 2.692 330 D HA 0.189 4.830 4.640 0.001 0.000 0.303 330 D C 0.549 176.660 176.300 -0.314 0.000 1.278 330 D CA -0.407 53.486 54.000 -0.178 0.000 0.852 330 D CB 0.542 41.270 40.800 -0.120 0.000 1.375 330 D HN 0.240 nan 8.370 nan 0.000 0.453 331 E N 0.307 120.411 120.200 -0.159 0.000 2.058 331 E HA -0.234 4.116 4.350 0.001 0.000 0.194 331 E C 1.454 177.951 176.600 -0.171 0.000 0.997 331 E CA 1.461 57.786 56.400 -0.126 0.000 0.801 331 E CB -0.100 29.564 29.700 -0.060 0.000 0.746 331 E HN 0.754 nan 8.360 nan 0.000 0.450 332 E N 1.128 121.223 120.200 -0.176 0.000 2.038 332 E HA -0.244 4.106 4.350 0.001 0.000 0.195 332 E C 2.157 178.607 176.600 -0.251 0.000 1.000 332 E CA 1.439 57.740 56.400 -0.165 0.000 0.803 332 E CB 0.048 29.670 29.700 -0.130 0.000 0.750 332 E HN 0.284 nan 8.360 nan 0.000 0.448 333 Q N -0.125 119.398 119.800 -0.461 0.000 2.124 333 Q HA -0.223 4.118 4.340 0.001 0.000 0.202 333 Q C 2.141 177.685 176.000 -0.760 0.000 0.977 333 Q CA 1.539 56.894 55.803 -0.747 0.000 0.850 333 Q CB -0.102 27.880 28.738 -1.260 0.000 0.901 333 Q HN 0.231 nan 8.270 nan 0.000 0.429 334 E N 1.398 121.180 120.200 -0.696 0.000 2.077 334 E HA -0.182 4.168 4.350 0.001 0.000 0.193 334 E C 1.562 178.242 176.600 0.134 0.000 0.989 334 E CA 1.463 57.867 56.400 0.008 0.000 0.800 334 E CB 0.125 29.905 29.700 0.134 0.000 0.746 334 E HN 0.177 nan 8.360 nan 0.000 0.452 335 K N -0.162 120.237 120.400 -0.002 0.000 2.002 335 K HA -0.046 4.275 4.320 0.001 0.000 0.209 335 K C 2.214 178.834 176.600 0.034 0.000 1.048 335 K CA 1.234 57.529 56.287 0.015 0.000 0.930 335 K CB -0.307 32.179 32.500 -0.022 0.000 0.714 335 K HN 0.205 nan 8.250 nan 0.000 0.438 336 A N 1.109 123.941 122.820 0.019 0.000 2.024 336 A HA -0.194 4.126 4.320 0.001 0.000 0.220 336 A C 1.858 179.546 177.584 0.174 0.000 1.164 336 A CA 1.221 53.294 52.037 0.060 0.000 0.643 336 A CB -0.765 18.255 19.000 0.034 0.000 0.806 336 A HN 0.699 nan 8.150 nan 0.000 0.451 337 W N 0.198 121.539 121.300 0.067 0.000 2.539 337 W HA -0.026 4.634 4.660 0.001 0.000 0.281 337 W C 2.138 178.736 176.519 0.132 0.000 1.220 337 W CA 0.748 58.194 57.345 0.167 0.000 1.332 337 W CB -0.268 29.438 29.460 0.409 0.000 1.095 337 W HN 0.355 nan 8.180 nan 0.000 0.571 338 R N 1.547 122.031 120.500 -0.027 0.000 2.113 338 R HA -0.282 4.059 4.340 0.001 0.000 0.244 338 R C 2.423 178.593 176.300 -0.216 0.000 1.142 338 R CA 2.555 58.552 56.100 -0.171 0.000 0.953 338 R CB -0.562 29.726 30.300 -0.019 0.000 0.860 338 R HN 0.123 nan 8.270 nan 0.000 0.438 339 K N 0.262 120.593 120.400 -0.116 0.000 2.025 339 K HA -0.241 4.080 4.320 0.001 0.000 0.207 339 K C 2.194 178.713 176.600 -0.136 0.000 1.049 339 K CA 1.878 58.104 56.287 -0.102 0.000 0.933 339 K CB -0.173 32.302 32.500 -0.042 0.000 0.714 339 K HN 0.248 nan 8.250 nan 0.000 0.438 340 Q N 0.536 120.263 119.800 -0.121 0.000 2.124 340 Q HA -0.167 4.173 4.340 0.001 0.000 0.202 340 Q C 1.976 177.804 176.000 -0.286 0.000 0.977 340 Q CA 2.202 57.941 55.803 -0.107 0.000 0.850 340 Q CB -0.091 28.698 28.738 0.084 0.000 0.901 340 Q HN 0.508 nan 8.270 nan 0.000 0.429 341 S N -0.114 115.202 115.700 -0.639 0.000 2.387 341 S HA -0.077 4.393 4.470 0.001 0.000 0.226 341 S C 1.883 176.266 174.600 -0.361 0.000 1.026 341 S CA 0.386 58.149 58.200 -0.728 0.000 0.972 341 S CB -0.279 62.149 63.200 -1.285 0.000 0.814 341 S HN 0.332 nan 8.310 nan 0.000 0.477 342 R N 1.498 121.821 120.500 -0.296 0.000 2.083 342 R HA -0.057 4.283 4.340 0.001 0.000 0.237 342 R C 2.691 178.911 176.300 -0.133 0.000 1.137 342 R CA 1.672 57.661 56.100 -0.185 0.000 0.951 342 R CB -0.692 29.517 30.300 -0.152 0.000 0.851 342 R HN 0.609 nan 8.270 nan 0.000 0.434 343 R N 1.516 121.945 120.500 -0.118 0.000 2.073 343 R HA -0.122 4.219 4.340 0.001 0.000 0.234 343 R C 2.091 178.360 176.300 -0.053 0.000 1.134 343 R CA 1.654 57.712 56.100 -0.070 0.000 0.952 343 R CB -0.066 30.202 30.300 -0.052 0.000 0.850 343 R HN 0.098 nan 8.270 nan 0.000 0.433 344 K N -0.091 120.268 120.400 -0.068 0.000 2.063 344 K HA -0.116 4.204 4.320 0.001 0.000 0.208 344 K C 2.030 178.618 176.600 -0.019 0.000 1.048 344 K CA 1.767 58.035 56.287 -0.033 0.000 0.928 344 K CB -0.048 32.434 32.500 -0.030 0.000 0.713 344 K HN 0.083 nan 8.250 nan 0.000 0.442 345 V N 1.174 121.061 119.914 -0.046 0.000 2.379 345 V HA -0.225 3.896 4.120 0.001 0.000 0.245 345 V C 2.285 178.396 176.094 0.028 0.000 1.044 345 V CA 1.344 63.635 62.300 -0.014 0.000 1.036 345 V CB -0.292 31.495 31.823 -0.059 0.000 0.664 345 V HN 0.337 nan 8.190 nan 0.000 0.453 346 M N -0.248 119.345 119.600 -0.011 0.000 2.175 346 M HA -0.135 4.345 4.480 0.001 0.000 0.264 346 M C 2.184 178.539 176.300 0.091 0.000 1.063 346 M CA 1.551 56.867 55.300 0.027 0.000 1.119 346 M CB -1.139 31.441 32.600 -0.034 0.000 1.377 346 M HN 0.568 nan 8.290 nan 0.000 0.415 347 E N 0.370 120.594 120.200 0.041 0.000 2.058 347 E HA -0.181 4.170 4.350 0.001 0.000 0.194 347 E C 1.933 178.555 176.600 0.036 0.000 0.997 347 E CA 1.594 58.013 56.400 0.031 0.000 0.801 347 E CB 0.060 29.765 29.700 0.009 0.000 0.746 347 E HN 0.406 nan 8.360 nan 0.000 0.450 348 A N 0.501 123.351 122.820 0.050 0.000 1.930 348 A HA -0.141 4.179 4.320 0.001 0.000 0.217 348 A C 2.007 179.615 177.584 0.040 0.000 1.175 348 A CA 1.225 53.284 52.037 0.037 0.000 0.627 348 A CB -0.872 18.163 19.000 0.057 0.000 0.815 348 A HN 0.529 nan 8.150 nan 0.000 0.443 349 F N 1.019 120.937 119.950 -0.053 0.000 2.075 349 F HA -0.163 4.365 4.527 0.001 0.000 0.297 349 F C 2.206 177.921 175.800 -0.142 0.000 1.113 349 F CA 2.280 60.237 58.000 -0.071 0.000 1.218 349 F CB -0.297 38.685 39.000 -0.029 0.000 0.984 349 F HN 0.351 nan 8.300 nan 0.000 0.472 350 E N -0.227 120.002 120.200 0.048 0.000 2.077 350 E HA -0.319 4.032 4.350 0.001 0.000 0.193 350 E C 2.189 178.666 176.600 -0.205 0.000 0.989 350 E CA 1.416 57.762 56.400 -0.089 0.000 0.800 350 E CB -0.430 29.290 29.700 0.033 0.000 0.746 350 E HN 0.619 nan 8.360 nan 0.000 0.452 351 Q N 0.815 120.524 119.800 -0.151 0.000 2.084 351 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 351 Q C 2.146 177.992 176.000 -0.256 0.000 0.978 351 Q CA 1.522 57.231 55.803 -0.157 0.000 0.844 351 Q CB -0.145 28.534 28.738 -0.099 0.000 0.898 351 Q HN 0.246 nan 8.270 nan 0.000 0.426 352 A N 1.008 123.610 122.820 -0.362 0.000 1.933 352 A HA -0.189 4.132 4.320 0.001 0.000 0.218 352 A C 1.803 178.914 177.584 -0.787 0.000 1.175 352 A CA 1.532 53.263 52.037 -0.510 0.000 0.628 352 A CB -0.471 18.215 19.000 -0.523 0.000 0.814 352 A HN 0.548 nan 8.150 nan 0.000 0.444 353 E N -0.468 119.169 120.200 -0.939 0.000 2.204 353 E HA -0.184 4.167 4.350 0.001 0.000 0.194 353 E C 2.089 178.456 176.600 -0.388 0.000 0.989 353 E CA 1.193 57.125 56.400 -0.780 0.000 0.824 353 E CB -0.146 29.144 29.700 -0.684 0.000 0.756 353 E HN 0.834 nan 8.360 nan 0.000 0.477 354 R N 1.246 121.568 120.500 -0.297 0.000 2.276 354 R HA 0.114 4.455 4.340 0.001 0.000 0.196 354 R C 0.572 176.787 176.300 -0.142 0.000 0.961 354 R CA 0.141 56.138 56.100 -0.172 0.000 1.024 354 R CB -0.022 30.203 30.300 -0.125 0.000 0.940 354 R HN -0.159 nan 8.270 nan 0.000 0.480 355 K N 2.734 123.030 120.400 -0.174 0.000 2.270 355 K HA 0.205 4.525 4.320 0.001 0.000 0.276 355 K C -2.119 174.414 176.600 -0.110 0.000 1.023 355 K CA -1.997 54.216 56.287 -0.123 0.000 0.955 355 K CB 0.648 33.075 32.500 -0.121 0.000 0.975 355 K HN 0.034 nan 8.250 nan 0.000 0.471 356 P HA 0.058 nan 4.420 nan 0.000 0.273 356 P C -0.819 176.396 177.300 -0.141 0.000 1.250 356 P CA -0.300 62.747 63.100 -0.088 0.000 0.793 356 P CB 0.584 32.263 31.700 -0.036 0.000 1.011 357 K N 0.667 120.896 120.400 -0.286 0.000 2.090 357 K HA 0.445 4.766 4.320 0.001 0.000 0.250 357 K C -2.169 174.363 176.600 -0.112 0.000 1.004 357 K CA -2.297 53.774 56.287 -0.360 0.000 0.919 357 K CB -0.962 30.928 32.500 -1.017 0.000 1.045 357 K HN 0.302 nan 8.250 nan 0.000 0.471 358 P HA 0.029 nan 4.420 nan 0.000 0.274 358 P C -0.176 177.283 177.300 0.265 0.000 1.246 358 P CA -0.469 62.708 63.100 0.129 0.000 0.795 358 P CB 0.331 32.101 31.700 0.118 0.000 1.006 359 N N 2.008 120.825 118.700 0.194 0.000 2.359 359 N HA -0.051 4.690 4.740 0.001 0.000 0.261 359 N C -1.459 174.168 175.510 0.194 0.000 1.267 359 N CA -0.885 52.282 53.050 0.195 0.000 0.864 359 N CB -0.089 38.473 38.487 0.126 0.000 1.063 359 N HN 0.177 nan 8.380 nan 0.000 0.474 360 P HA -0.090 nan 4.420 nan 0.000 0.220 360 P C 0.776 178.152 177.300 0.127 0.000 1.144 360 P CA 0.836 63.964 63.100 0.048 0.000 0.800 360 P CB 0.285 31.930 31.700 -0.092 0.000 0.772 361 N N -0.392 118.405 118.700 0.162 0.000 2.137 361 N HA -0.136 4.604 4.740 0.001 0.000 0.190 361 N C 1.467 177.127 175.510 0.249 0.000 1.017 361 N CA 1.006 54.195 53.050 0.233 0.000 0.859 361 N CB -0.876 37.694 38.487 0.138 0.000 1.002 361 N HN 0.242 nan 8.380 nan 0.000 0.428 362 L N 0.879 122.195 121.223 0.154 0.000 2.633 362 L HA -0.019 4.322 4.340 0.001 0.000 0.235 362 L C 2.087 178.992 176.870 0.059 0.000 1.163 362 L CA 0.105 55.014 54.840 0.115 0.000 0.859 362 L CB -0.314 41.804 42.059 0.099 0.000 0.973 362 L HN 0.225 nan 8.230 nan 0.000 0.451 363 L N -1.299 119.919 121.223 -0.008 0.000 2.291 363 L HA -0.136 4.205 4.340 0.001 0.000 0.214 363 L C 1.795 178.438 176.870 -0.379 0.000 1.120 363 L CA 1.344 56.039 54.840 -0.243 0.000 0.799 363 L CB -0.027 41.791 42.059 -0.401 0.000 0.925 363 L HN 0.126 nan 8.230 nan 0.000 0.446 364 F N -0.367 119.598 119.950 0.024 0.000 2.678 364 F HA 0.150 4.678 4.527 0.001 0.000 0.291 364 F C 1.784 177.609 175.800 0.041 0.000 1.123 364 F CA 0.055 58.073 58.000 0.030 0.000 1.395 364 F CB -0.102 38.914 39.000 0.026 0.000 1.121 364 F HN 0.076 nan 8.300 nan 0.000 0.592 365 S N -0.318 115.499 115.700 0.196 0.000 2.617 365 S HA 0.184 4.655 4.470 0.001 0.000 0.269 365 S C 0.278 174.933 174.600 0.091 0.000 1.292 365 S CA -0.419 57.865 58.200 0.140 0.000 1.010 365 S CB 0.983 64.252 63.200 0.115 0.000 0.944 365 S HN 0.370 nan 8.310 nan 0.000 0.536 366 D N -0.652 119.800 120.400 0.086 0.000 3.079 366 D HA -0.135 4.506 4.640 0.001 0.000 0.214 366 D C 0.851 177.160 176.300 0.016 0.000 1.145 366 D CA 0.921 54.954 54.000 0.054 0.000 0.958 366 D CB -1.938 38.884 40.800 0.037 0.000 1.117 366 D HN 0.341 nan 8.370 nan 0.000 0.416 367 V N -0.910 119.021 119.914 0.029 0.000 2.323 367 V HA -0.127 3.994 4.120 0.001 0.000 0.244 367 V C 1.120 177.046 176.094 -0.280 0.000 1.041 367 V CA 1.616 63.861 62.300 -0.091 0.000 1.025 367 V CB -0.204 31.610 31.823 -0.015 0.000 0.656 367 V HN 0.203 nan 8.190 nan 0.000 0.451 368 Y N -1.328 118.996 120.300 0.040 0.000 2.602 368 Y HA 0.327 4.878 4.550 0.001 0.000 0.330 368 Y C 1.407 177.329 175.900 0.036 0.000 1.114 368 Y CA -0.637 57.484 58.100 0.035 0.000 1.182 368 Y CB 0.923 39.402 38.460 0.033 0.000 1.305 368 Y HN -0.178 nan 8.280 nan 0.000 0.502 369 Q N 0.493 120.410 119.800 0.195 0.000 2.002 369 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 369 Q C 0.417 176.486 176.000 0.116 0.000 0.988 369 Q CA 1.616 57.490 55.803 0.119 0.000 0.843 369 Q CB -0.048 28.746 28.738 0.094 0.000 0.908 369 Q HN 0.744 nan 8.270 nan 0.000 0.420 370 E N 0.357 120.627 120.200 0.117 0.000 2.345 370 E HA 0.075 4.426 4.350 0.001 0.000 0.259 370 E C -0.644 176.022 176.600 0.109 0.000 1.117 370 E CA -0.278 56.172 56.400 0.083 0.000 0.913 370 E CB 0.632 30.358 29.700 0.043 0.000 1.057 370 E HN 0.260 nan 8.360 nan 0.000 0.432 371 M N 2.016 121.662 119.600 0.076 0.000 2.063 371 M HA 0.279 4.759 4.480 0.001 0.000 0.348 371 M C -2.284 174.031 176.300 0.024 0.000 1.180 371 M CA -1.941 53.410 55.300 0.085 0.000 1.059 371 M CB 1.141 33.786 32.600 0.076 0.000 1.544 371 M HN 0.253 nan 8.290 nan 0.000 0.447 372 P HA 0.085 nan 4.420 nan 0.000 0.268 372 P C -0.223 177.056 177.300 -0.035 0.000 1.208 372 P CA 0.003 63.056 63.100 -0.078 0.000 0.777 372 P CB 0.641 32.239 31.700 -0.170 0.000 0.875 373 A N 1.879 124.673 122.820 -0.044 0.000 1.930 373 A HA -0.197 4.124 4.320 0.001 0.000 0.217 373 A C 1.942 179.507 177.584 -0.031 0.000 1.175 373 A CA 1.275 53.291 52.037 -0.035 0.000 0.627 373 A CB -0.873 18.107 19.000 -0.034 0.000 0.815 373 A HN 0.506 nan 8.150 nan 0.000 0.443 374 Q N -1.013 118.772 119.800 -0.025 0.000 2.167 374 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 374 Q C 1.996 177.999 176.000 0.005 0.000 0.970 374 Q CA 1.091 56.887 55.803 -0.011 0.000 0.855 374 Q CB -0.426 28.310 28.738 -0.004 0.000 0.911 374 Q HN 0.588 nan 8.270 nan 0.000 0.438 375 L N 0.646 121.885 121.223 0.026 0.000 2.072 375 L HA -0.064 4.276 4.340 0.001 0.000 0.205 375 L C 2.449 179.300 176.870 -0.032 0.000 1.079 375 L CA 1.569 56.455 54.840 0.076 0.000 0.752 375 L CB -0.429 41.727 42.059 0.162 0.000 0.906 375 L HN 0.021 nan 8.230 nan 0.000 0.436 376 R N -0.162 120.305 120.500 -0.056 0.000 2.105 376 R HA -0.241 4.099 4.340 0.001 0.000 0.239 376 R C 2.390 178.587 176.300 -0.172 0.000 1.135 376 R CA 1.904 57.928 56.100 -0.127 0.000 0.967 376 R CB -0.236 30.021 30.300 -0.071 0.000 0.861 376 R HN 0.424 nan 8.270 nan 0.000 0.442 377 K N 0.190 120.523 120.400 -0.110 0.000 2.148 377 K HA -0.187 4.134 4.320 0.001 0.000 0.204 377 K C 1.860 178.382 176.600 -0.131 0.000 1.050 377 K CA 1.601 57.830 56.287 -0.098 0.000 0.942 377 K CB 0.054 32.523 32.500 -0.053 0.000 0.724 377 K HN 0.321 nan 8.250 nan 0.000 0.446 378 Q N 0.405 120.120 119.800 -0.142 0.000 2.079 378 Q HA -0.192 4.149 4.340 0.001 0.000 0.200 378 Q C 2.259 177.989 176.000 -0.451 0.000 0.974 378 Q CA 1.585 57.309 55.803 -0.130 0.000 0.840 378 Q CB -0.045 28.745 28.738 0.088 0.000 0.898 378 Q HN 0.448 nan 8.270 nan 0.000 0.430 379 Q N 1.066 120.263 119.800 -1.005 0.000 2.077 379 Q HA -0.258 4.082 4.340 0.001 0.000 0.206 379 Q C 1.645 177.335 176.000 -0.516 0.000 0.989 379 Q CA 1.651 56.641 55.803 -1.355 0.000 0.853 379 Q CB 0.095 28.172 28.738 -1.101 0.000 0.907 379 Q HN 0.369 nan 8.270 nan 0.000 0.418 380 E N -0.420 119.591 120.200 -0.315 0.000 2.118 380 E HA -0.189 4.162 4.350 0.001 0.000 0.195 380 E C 2.021 178.559 176.600 -0.103 0.000 0.992 380 E CA 1.233 57.536 56.400 -0.161 0.000 0.804 380 E CB -0.124 29.508 29.700 -0.113 0.000 0.741 380 E HN 0.225 nan 8.360 nan 0.000 0.458 381 S N 0.306 115.945 115.700 -0.102 0.000 2.356 381 S HA -0.157 4.314 4.470 0.001 0.000 0.223 381 S C 1.938 176.543 174.600 0.008 0.000 1.032 381 S CA 0.911 59.093 58.200 -0.031 0.000 1.005 381 S CB -0.209 62.975 63.200 -0.027 0.000 0.867 381 S HN 0.211 nan 8.310 nan 0.000 0.449 382 L N 1.990 123.201 121.223 -0.019 0.000 2.012 382 L HA 0.015 4.356 4.340 0.001 0.000 0.210 382 L C 2.522 179.412 176.870 0.033 0.000 1.073 382 L CA 2.226 57.091 54.840 0.041 0.000 0.748 382 L CB -1.344 40.797 42.059 0.137 0.000 0.891 382 L HN 0.352 nan 8.230 nan 0.000 0.431 383 A N -0.455 122.354 122.820 -0.018 0.000 1.883 383 A HA -0.243 4.078 4.320 0.001 0.000 0.217 383 A C 2.426 180.010 177.584 0.000 0.000 1.186 383 A CA 1.988 54.014 52.037 -0.018 0.000 0.624 383 A CB -0.581 18.394 19.000 -0.042 0.000 0.822 383 A HN 0.517 nan 8.150 nan 0.000 0.444 384 R N -1.913 118.596 120.500 0.015 0.000 2.096 384 R HA -0.150 4.191 4.340 0.001 0.000 0.235 384 R C 2.251 178.594 176.300 0.071 0.000 1.127 384 R CA 1.550 57.667 56.100 0.029 0.000 0.968 384 R CB -0.548 29.773 30.300 0.035 0.000 0.861 384 R HN 0.801 nan 8.270 nan 0.000 0.440 385 H N 0.991 120.082 119.070 0.036 0.000 2.319 385 H HA -0.065 4.492 4.556 0.001 0.000 0.299 385 H C 1.863 177.251 175.328 0.100 0.000 1.092 385 H CA 1.695 57.815 56.048 0.120 0.000 1.302 385 H CB -0.111 29.676 29.762 0.041 0.000 1.373 385 H HN 0.058 nan 8.280 nan 0.000 0.497 386 L N -0.285 120.921 121.223 -0.028 0.000 2.156 386 L HA -0.134 4.206 4.340 0.001 0.000 0.208 386 L C 2.569 179.391 176.870 -0.080 0.000 1.095 386 L CA 1.044 55.813 54.840 -0.117 0.000 0.770 386 L CB -0.427 41.559 42.059 -0.122 0.000 0.914 386 L HN 0.366 nan 8.230 nan 0.000 0.439 387 Q N -0.479 119.282 119.800 -0.064 0.000 2.135 387 Q HA -0.197 4.144 4.340 0.001 0.000 0.204 387 Q C 2.070 177.993 176.000 -0.128 0.000 0.981 387 Q CA 2.285 58.044 55.803 -0.074 0.000 0.856 387 Q CB -0.025 28.678 28.738 -0.057 0.000 0.902 387 Q HN 0.438 nan 8.270 nan 0.000 0.425 388 T N -1.488 112.945 114.554 -0.201 0.000 3.010 388 T HA -0.001 4.349 4.350 0.001 0.000 0.252 388 T C 0.524 174.916 174.700 -0.513 0.000 1.047 388 T CA 0.746 62.599 62.100 -0.411 0.000 1.140 388 T CB 0.062 68.576 68.868 -0.591 0.000 0.885 388 T HN 0.283 nan 8.240 nan 0.000 0.464 389 Y N 0.312 120.528 120.300 -0.141 0.000 2.531 389 Y HA 0.400 4.951 4.550 0.001 0.000 0.249 389 Y C 2.223 178.218 175.900 0.158 0.000 1.168 389 Y CA -0.771 57.340 58.100 0.019 0.000 1.226 389 Y CB 0.147 38.523 38.460 -0.140 0.000 1.177 389 Y HN 0.210 nan 8.280 nan 0.000 0.527 390 G N 1.047 109.920 108.800 0.121 0.000 2.462 390 G HA2 -0.307 3.654 3.960 0.001 0.000 0.220 390 G HA3 -0.307 3.654 3.960 0.001 0.000 0.220 390 G C 1.457 176.446 174.900 0.148 0.000 1.121 390 G CA 1.225 46.416 45.100 0.152 0.000 0.758 390 G HN 0.640 nan 8.290 nan 0.000 0.559 391 E N -0.061 120.116 120.200 -0.037 0.000 2.267 391 E HA -0.200 4.150 4.350 0.001 0.000 0.197 391 E C 1.396 177.867 176.600 -0.214 0.000 0.998 391 E CA 1.039 57.335 56.400 -0.174 0.000 0.830 391 E CB -0.449 29.062 29.700 -0.315 0.000 0.751 391 E HN 0.537 nan 8.360 nan 0.000 0.491 392 H N -0.929 118.212 119.070 0.118 0.000 2.539 392 H HA 0.158 4.714 4.556 0.001 0.000 0.269 392 H C -0.390 174.743 175.328 -0.325 0.000 0.980 392 H CA 0.284 56.274 56.048 -0.097 0.000 1.152 392 H CB -0.066 29.602 29.762 -0.157 0.000 1.407 392 H HN 0.190 nan 8.280 nan 0.000 0.564 393 Y N 0.813 121.177 120.300 0.107 0.000 2.509 393 Y HA 0.291 4.842 4.550 0.001 0.000 0.341 393 Y C -1.774 174.166 175.900 0.068 0.000 1.038 393 Y CA -3.050 55.098 58.100 0.080 0.000 1.089 393 Y CB 1.255 39.746 38.460 0.051 0.000 1.241 393 Y HN -0.106 nan 8.280 nan 0.000 0.468 394 P HA 0.114 nan 4.420 nan 0.000 0.228 394 P C 0.501 177.977 177.300 0.293 0.000 1.748 394 P CA 0.433 63.713 63.100 0.300 0.000 0.909 394 P CB -0.285 31.722 31.700 0.510 0.000 1.882 395 L N -0.403 120.913 121.223 0.156 0.000 2.191 395 L HA -0.149 4.192 4.340 0.001 0.000 0.212 395 L C 1.366 178.314 176.870 0.129 0.000 1.103 395 L CA 1.338 56.259 54.840 0.136 0.000 0.769 395 L CB -0.554 41.547 42.059 0.071 0.000 0.908 395 L HN 0.057 nan 8.230 nan 0.000 0.438 396 D N -1.458 118.910 120.400 -0.053 0.000 2.363 396 D HA -0.075 4.565 4.640 0.001 0.000 0.226 396 D C 1.619 177.842 176.300 -0.127 0.000 1.020 396 D CA 0.806 54.727 54.000 -0.131 0.000 0.892 396 D CB 0.025 40.700 40.800 -0.208 0.000 0.900 396 D HN 0.453 nan 8.370 nan 0.000 0.531 397 H N -1.960 117.214 119.070 0.174 0.000 2.654 397 H HA 0.214 4.771 4.556 0.001 0.000 0.264 397 H C -0.099 175.165 175.328 -0.106 0.000 0.954 397 H CA -0.191 55.875 56.048 0.030 0.000 1.199 397 H CB 0.478 30.247 29.762 0.013 0.000 1.446 397 H HN -0.022 nan 8.280 nan 0.000 0.516 398 F N 1.182 121.209 119.950 0.128 0.000 2.450 398 F HA 0.158 4.686 4.527 0.001 0.000 0.332 398 F C 0.381 176.216 175.800 0.058 0.000 1.093 398 F CA -1.409 56.647 58.000 0.094 0.000 1.003 398 F CB 1.133 40.190 39.000 0.095 0.000 1.151 398 F HN -0.017 nan 8.300 nan 0.000 0.474 399 D N 2.696 123.218 120.400 0.203 0.000 2.423 399 D HA 0.222 4.862 4.640 0.001 0.000 0.238 399 D C -0.291 176.086 176.300 0.128 0.000 1.142 399 D CA 0.609 54.683 54.000 0.123 0.000 0.884 399 D CB 0.512 41.365 40.800 0.088 0.000 1.199 399 D HN 0.526 nan 8.370 nan 0.000 0.438 400 K N 0.000 120.449 120.400 0.082 0.000 2.780 400 K HA 0.000 4.320 4.320 0.001 0.000 0.191 400 K CA 0.000 56.324 56.287 0.062 0.000 0.838 400 K CB 0.000 32.535 32.500 0.058 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543