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 1ols_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 YRIGHHSXXD DSSXYRXXXX DATA SEQUENCE XXYWDKQDHP 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 0.000 176.503 176.600 -0.162 0.000 0.988 6 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 6 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 7 P HA 0.025 nan 4.420 nan 0.000 0.265 7 P C -0.160 176.935 177.300 -0.341 0.000 1.193 7 P CA -0.093 62.634 63.100 -0.621 0.000 0.765 7 P CB 0.603 31.912 31.700 -0.652 0.000 0.823 8 Q N 1.482 120.987 119.800 -0.492 0.000 2.179 8 Q HA 0.204 4.545 4.340 0.001 0.000 0.213 8 Q C -0.166 175.617 176.000 -0.361 0.000 0.833 8 Q CA -0.137 55.439 55.803 -0.378 0.000 0.990 8 Q CB -0.024 28.512 28.738 -0.337 0.000 1.132 8 Q HN 0.490 nan 8.270 nan 0.000 0.493 9 F N 2.873 122.788 119.950 -0.059 0.000 2.495 9 F HA 0.100 4.627 4.527 0.001 0.000 0.365 9 F C -0.653 175.120 175.800 -0.044 0.000 1.090 9 F CA -1.348 56.628 58.000 -0.041 0.000 1.235 9 F CB 0.255 39.231 39.000 -0.039 0.000 1.119 9 F HN -0.012 nan 8.300 nan 0.000 0.562 10 P HA -0.066 nan 4.420 nan 0.000 0.221 10 P C 1.525 178.859 177.300 0.056 0.000 1.150 10 P CA 1.145 64.283 63.100 0.063 0.000 0.800 10 P CB 0.035 31.760 31.700 0.043 0.000 0.787 11 G N -0.311 108.535 108.800 0.076 0.000 2.534 11 G HA2 0.233 4.193 3.960 0.001 0.000 0.217 11 G HA3 0.233 4.193 3.960 0.001 0.000 0.217 11 G C 0.612 175.517 174.900 0.009 0.000 1.128 11 G CA 0.698 45.814 45.100 0.027 0.000 0.784 11 G HN 0.660 nan 8.290 nan 0.000 0.542 12 A N -1.290 121.545 122.820 0.025 0.000 2.610 12 A HA 0.701 5.021 4.320 0.001 0.000 0.291 12 A C -0.827 176.758 177.584 0.002 0.000 1.086 12 A CA -0.213 51.823 52.037 -0.002 0.000 0.677 12 A CB 1.093 20.077 19.000 -0.027 0.000 1.278 12 A HN 0.453 nan 8.150 nan 0.000 0.414 13 S N -0.114 115.574 115.700 -0.020 0.000 2.566 13 S HA 0.787 5.258 4.470 0.001 0.000 0.324 13 S C -0.362 174.210 174.600 -0.046 0.000 1.081 13 S CA 0.440 58.620 58.200 -0.032 0.000 1.105 13 S CB 0.371 63.553 63.200 -0.030 0.000 0.981 13 S HN 2.341 nan 8.310 nan 0.000 0.464 14 A N 4.056 126.834 122.820 -0.069 0.000 2.540 14 A HA 0.743 5.064 4.320 0.001 0.000 0.291 14 A C -1.388 176.114 177.584 -0.137 0.000 1.083 14 A CA -0.824 51.163 52.037 -0.082 0.000 0.650 14 A CB 0.836 19.793 19.000 -0.072 0.000 1.292 14 A HN 0.607 nan 8.150 nan 0.000 0.435 15 E N -0.196 119.938 120.200 -0.110 0.000 2.254 15 E HA 0.582 4.933 4.350 0.001 0.000 0.261 15 E C -1.055 175.477 176.600 -0.114 0.000 1.051 15 E CA -0.258 56.070 56.400 -0.120 0.000 0.902 15 E CB 0.793 30.478 29.700 -0.026 0.000 1.168 15 E HN 0.461 nan 8.360 nan 0.000 0.423 16 F N 0.541 120.507 119.950 0.027 0.000 2.380 16 F HA 0.374 4.902 4.527 0.001 0.000 0.325 16 F C 0.772 176.574 175.800 0.003 0.000 1.136 16 F CA -0.459 57.556 58.000 0.025 0.000 1.171 16 F CB 0.872 39.890 39.000 0.030 0.000 1.230 16 F HN 0.191 nan 8.300 nan 0.000 0.554 17 I N 1.417 122.123 120.570 0.226 0.000 2.647 17 I HA 0.219 4.390 4.170 0.001 0.000 0.295 17 I C -0.575 175.580 176.117 0.064 0.000 1.078 17 I CA -0.662 60.698 61.300 0.100 0.000 1.048 17 I CB 1.732 39.758 38.000 0.044 0.000 1.239 17 I HN 0.690 nan 8.210 nan 0.000 0.421 18 D N 5.186 125.603 120.400 0.029 0.000 2.363 18 D HA 0.081 4.721 4.640 0.001 0.000 0.214 18 D C 0.034 176.325 176.300 -0.014 0.000 1.093 18 D CA 0.042 54.040 54.000 -0.004 0.000 0.837 18 D CB 0.213 41.006 40.800 -0.011 0.000 0.948 18 D HN 0.353 nan 8.370 nan 0.000 0.507 19 K N 0.626 121.019 120.400 -0.013 0.000 2.324 19 K HA 0.362 4.682 4.320 0.001 0.000 0.253 19 K C -1.054 175.522 176.600 -0.041 0.000 0.932 19 K CA -0.953 55.323 56.287 -0.019 0.000 0.799 19 K CB 1.920 34.415 32.500 -0.009 0.000 1.154 19 K HN 0.034 nan 8.250 nan 0.000 0.425 20 L N 4.045 125.238 121.223 -0.050 0.000 2.456 20 L HA 0.176 4.517 4.340 0.001 0.000 0.277 20 L C -0.971 175.845 176.870 -0.090 0.000 1.124 20 L CA 0.505 55.285 54.840 -0.100 0.000 0.880 20 L CB 0.204 42.218 42.059 -0.076 0.000 1.192 20 L HN 0.724 nan 8.230 nan 0.000 0.463 21 E N 4.705 124.815 120.200 -0.150 0.000 2.283 21 E HA 0.274 4.624 4.350 0.001 0.000 0.258 21 E C -1.343 175.174 176.600 -0.138 0.000 0.893 21 E CA -0.520 55.837 56.400 -0.073 0.000 0.798 21 E CB 1.543 31.226 29.700 -0.028 0.000 1.242 21 E HN 0.352 nan 8.360 nan 0.000 0.414 22 F N 2.696 122.644 119.950 -0.003 0.000 2.429 22 F HA 0.210 4.737 4.527 0.001 0.000 0.348 22 F C 0.705 176.501 175.800 -0.006 0.000 1.109 22 F CA -0.558 57.438 58.000 -0.006 0.000 1.232 22 F CB 0.624 39.620 39.000 -0.007 0.000 1.157 22 F HN 0.268 nan 8.300 nan 0.000 0.564 23 I N 3.738 124.413 120.570 0.176 0.000 2.396 23 I HA 0.098 4.268 4.170 0.001 0.000 0.289 23 I C -0.001 176.176 176.117 0.100 0.000 1.056 23 I CA -0.317 61.041 61.300 0.096 0.000 1.365 23 I CB 0.506 38.537 38.000 0.052 0.000 1.407 23 I HN 0.515 nan 8.210 nan 0.000 0.509 24 Q N 6.963 126.806 119.800 0.070 0.000 2.241 24 Q HA 0.441 4.782 4.340 0.001 0.000 0.254 24 Q C -2.115 173.904 176.000 0.032 0.000 0.917 24 Q CA -1.666 54.166 55.803 0.049 0.000 0.919 24 Q CB 1.038 29.801 28.738 0.041 0.000 1.237 24 Q HN 0.373 nan 8.270 nan 0.000 0.434 25 P HA 0.118 nan 4.420 nan 0.000 0.275 25 P C -0.745 176.567 177.300 0.021 0.000 1.228 25 P CA -0.289 62.823 63.100 0.020 0.000 0.786 25 P CB 0.570 32.282 31.700 0.019 0.000 0.927 26 N N 1.907 120.618 118.700 0.019 0.000 2.801 26 N HA 0.107 4.848 4.740 0.001 0.000 0.235 26 N C 0.536 176.061 175.510 0.025 0.000 1.069 26 N CA -0.061 53.002 53.050 0.021 0.000 0.946 26 N CB 0.808 39.306 38.487 0.017 0.000 1.212 26 N HN 0.061 nan 8.380 nan 0.000 0.509 27 V N 1.078 121.010 119.914 0.031 0.000 2.795 27 V HA -0.006 4.114 4.120 0.001 0.000 0.243 27 V C 1.961 178.081 176.094 0.044 0.000 1.069 27 V CA 0.438 62.763 62.300 0.041 0.000 1.089 27 V CB -0.029 31.826 31.823 0.052 0.000 0.756 27 V HN 0.367 nan 8.190 nan 0.000 0.471 28 I N 0.402 120.994 120.570 0.037 0.000 2.286 28 I HA -0.127 4.044 4.170 0.001 0.000 0.248 28 I C 1.173 177.312 176.117 0.037 0.000 1.115 28 I CA 1.495 62.817 61.300 0.036 0.000 1.392 28 I CB -0.335 37.682 38.000 0.029 0.000 1.065 28 I HN 0.117 nan 8.210 nan 0.000 0.418 29 S N 0.860 116.579 115.700 0.033 0.000 2.217 29 S HA 0.560 5.031 4.470 0.001 0.000 0.168 29 S C 0.501 175.119 174.600 0.031 0.000 1.526 29 S CA -0.555 57.665 58.200 0.032 0.000 1.150 29 S CB 0.274 63.490 63.200 0.027 0.000 1.158 29 S HN 0.383 nan 8.310 nan 0.000 0.473 30 G N 1.108 109.930 108.800 0.036 0.000 2.553 30 G HA2 0.506 4.466 3.960 0.001 0.000 0.278 30 G HA3 0.506 4.466 3.960 0.001 0.000 0.278 30 G C 0.083 175.000 174.900 0.028 0.000 1.349 30 G CA -0.862 44.256 45.100 0.030 0.000 1.037 30 G HN 0.586 nan 8.290 nan 0.000 0.508 31 I N 2.613 123.195 120.570 0.020 0.000 2.741 31 I HA 0.040 4.211 4.170 0.001 0.000 0.288 31 I C -1.272 174.865 176.117 0.034 0.000 1.192 31 I CA -0.879 60.432 61.300 0.019 0.000 1.426 31 I CB 0.631 38.634 38.000 0.005 0.000 1.367 31 I HN 0.290 nan 8.210 nan 0.000 0.563 32 P HA 0.121 nan 4.420 nan 0.000 0.270 32 P C -0.587 176.760 177.300 0.078 0.000 1.223 32 P CA -0.003 63.133 63.100 0.060 0.000 0.785 32 P CB 0.793 32.530 31.700 0.061 0.000 0.923 33 I N 2.242 122.867 120.570 0.092 0.000 2.301 33 I HA 0.110 4.281 4.170 0.001 0.000 0.292 33 I C 0.496 176.704 176.117 0.151 0.000 1.046 33 I CA -0.921 60.444 61.300 0.109 0.000 1.282 33 I CB 0.030 38.088 38.000 0.097 0.000 1.409 33 I HN 0.331 nan 8.210 nan 0.000 0.484 34 Y N 8.296 128.613 120.300 0.028 0.000 2.544 34 Y HA 0.256 4.806 4.550 0.001 0.000 0.330 34 Y C 0.029 175.957 175.900 0.046 0.000 1.136 34 Y CA -0.078 58.041 58.100 0.032 0.000 1.417 34 Y CB 0.315 38.789 38.460 0.023 0.000 1.229 34 Y HN 0.516 nan 8.280 nan 0.000 0.532 35 R N 4.615 124.897 120.500 -0.364 0.000 2.686 35 R HA 0.574 4.914 4.340 0.001 0.000 0.283 35 R C -1.112 174.901 176.300 -0.477 0.000 0.978 35 R CA -0.588 55.305 56.100 -0.344 0.000 0.897 35 R CB 1.660 31.896 30.300 -0.107 0.000 1.192 35 R HN 0.690 nan 8.270 nan 0.000 0.457 36 V N 3.629 123.336 119.914 -0.345 0.000 3.151 36 V HA 0.185 4.306 4.120 0.001 0.000 0.241 36 V C 0.539 176.596 176.094 -0.061 0.000 1.173 36 V CA 0.621 62.792 62.300 -0.214 0.000 1.154 36 V CB 0.398 32.142 31.823 -0.133 0.000 0.898 36 V HN 0.743 nan 8.190 nan 0.000 0.473 37 M N 0.547 120.139 119.600 -0.013 0.000 2.591 37 M HA 0.684 5.165 4.480 0.001 0.000 0.306 37 M C -1.128 175.186 176.300 0.024 0.000 1.190 37 M CA -0.852 54.471 55.300 0.038 0.000 0.889 37 M CB 2.086 34.753 32.600 0.112 0.000 1.728 37 M HN 0.175 nan 8.290 nan 0.000 0.458 38 D N 1.358 121.778 120.400 0.033 0.000 2.447 38 D HA 0.263 4.903 4.640 0.001 0.000 0.265 38 D C 0.428 176.749 176.300 0.036 0.000 1.250 38 D CA -0.485 53.529 54.000 0.023 0.000 1.046 38 D CB 0.602 41.408 40.800 0.012 0.000 1.095 38 D HN 0.722 nan 8.370 nan 0.000 0.555 39 R N -1.359 119.153 120.500 0.020 0.000 2.285 39 R HA -0.102 4.239 4.340 0.001 0.000 0.213 39 R C 1.504 177.816 176.300 0.021 0.000 1.068 39 R CA 0.773 56.889 56.100 0.027 0.000 1.004 39 R CB -0.217 30.077 30.300 -0.010 0.000 0.873 39 R HN 0.579 nan 8.270 nan 0.000 0.467 40 Q N -0.174 119.615 119.800 -0.019 0.000 2.247 40 Q HA 0.067 4.407 4.340 0.001 0.000 0.204 40 Q C 0.402 176.414 176.000 0.021 0.000 0.872 40 Q CA 0.397 56.134 55.803 -0.111 0.000 0.951 40 Q CB 0.748 29.412 28.738 -0.123 0.000 1.099 40 Q HN 0.365 nan 8.270 nan 0.000 0.501 41 G N 1.249 110.122 108.800 0.122 0.000 2.160 41 G HA2 -0.237 3.724 3.960 0.001 0.000 0.251 41 G HA3 -0.237 3.724 3.960 0.001 0.000 0.251 41 G C -0.263 174.778 174.900 0.235 0.000 1.008 41 G CA 0.179 45.410 45.100 0.217 0.000 0.724 41 G HN 0.372 nan 8.290 nan 0.000 0.514 42 Q N -0.065 119.813 119.800 0.130 0.000 2.256 42 Q HA 0.407 4.748 4.340 0.001 0.000 0.254 42 Q C 0.751 176.810 176.000 0.099 0.000 0.916 42 Q CA -0.739 55.128 55.803 0.107 0.000 0.932 42 Q CB 1.405 30.168 28.738 0.041 0.000 1.207 42 Q HN 0.283 nan 8.270 nan 0.000 0.426 43 I N 4.122 124.753 120.570 0.102 0.000 2.581 43 I HA -0.078 4.092 4.170 0.001 0.000 0.285 43 I C 1.647 177.775 176.117 0.018 0.000 1.129 43 I CA 0.472 61.797 61.300 0.041 0.000 1.397 43 I CB -0.096 37.909 38.000 0.008 0.000 1.399 43 I HN 0.660 nan 8.210 nan 0.000 0.537 44 I N 4.964 125.537 120.570 0.004 0.000 2.286 44 I HA -0.144 4.027 4.170 0.001 0.000 0.245 44 I C 0.887 177.008 176.117 0.007 0.000 1.104 44 I CA 1.011 62.313 61.300 0.004 0.000 1.397 44 I CB -0.067 37.930 38.000 -0.005 0.000 1.072 44 I HN 0.586 nan 8.210 nan 0.000 0.417 45 N N 0.213 118.914 118.700 0.002 0.000 2.540 45 N HA 0.216 4.957 4.740 0.001 0.000 0.275 45 N C -2.118 173.396 175.510 0.006 0.000 1.053 45 N CA -2.114 50.945 53.050 0.015 0.000 0.876 45 N CB 1.703 40.211 38.487 0.035 0.000 1.284 45 N HN -0.261 nan 8.380 nan 0.000 0.518 46 P HA -0.195 nan 4.420 nan 0.000 0.216 46 P C 1.142 178.455 177.300 0.023 0.000 1.154 46 P CA 1.644 64.756 63.100 0.020 0.000 0.865 46 P CB 0.215 31.943 31.700 0.048 0.000 0.789 47 S N -1.328 114.394 115.700 0.036 0.000 2.500 47 S HA -0.132 4.338 4.470 0.001 0.000 0.239 47 S C 1.463 176.084 174.600 0.036 0.000 0.989 47 S CA 0.991 59.218 58.200 0.045 0.000 0.951 47 S CB -0.758 62.470 63.200 0.047 0.000 0.759 47 S HN 0.170 nan 8.310 nan 0.000 0.523 48 E N 0.973 121.185 120.200 0.020 0.000 2.481 48 E HA 0.174 4.524 4.350 0.001 0.000 0.198 48 E C -0.288 176.273 176.600 -0.066 0.000 1.027 48 E CA -0.079 56.346 56.400 0.042 0.000 0.900 48 E CB -0.119 29.652 29.700 0.118 0.000 0.993 48 E HN 0.534 nan 8.360 nan 0.000 0.482 49 D N 2.618 122.898 120.400 -0.200 0.000 2.417 49 D HA -0.001 4.640 4.640 0.001 0.000 0.250 49 D C -1.390 174.611 176.300 -0.499 0.000 1.166 49 D CA -1.640 52.083 54.000 -0.462 0.000 0.881 49 D CB 1.452 41.841 40.800 -0.685 0.000 1.164 49 D HN -0.077 nan 8.370 nan 0.000 0.467 50 P HA -0.032 nan 4.420 nan 0.000 0.241 50 P C -0.499 176.694 177.300 -0.179 0.000 1.191 50 P CA 0.213 63.191 63.100 -0.205 0.000 0.771 50 P CB -0.131 31.508 31.700 -0.102 0.000 0.929 51 H N -0.940 118.022 119.070 -0.179 0.000 2.506 51 H HA -0.131 4.426 4.556 0.001 0.000 0.323 51 H C 0.044 175.352 175.328 -0.032 0.000 1.076 51 H CA -0.464 55.540 56.048 -0.073 0.000 1.108 51 H CB -2.213 27.544 29.762 -0.007 0.000 1.569 51 H HN 0.235 nan 8.280 nan 0.000 0.399 52 L N 1.297 122.498 121.223 -0.037 0.000 2.426 52 L HA 0.212 4.552 4.340 0.001 0.000 0.271 52 L C -1.335 175.620 176.870 0.140 0.000 1.169 52 L CA -1.860 52.977 54.840 -0.004 0.000 0.836 52 L CB 0.337 42.336 42.059 -0.100 0.000 1.112 52 L HN 0.123 nan 8.230 nan 0.000 0.465 53 P HA 0.032 nan 4.420 nan 0.000 0.269 53 P C 0.256 177.490 177.300 -0.110 0.000 1.215 53 P CA -0.382 62.732 63.100 0.022 0.000 0.780 53 P CB 0.643 32.336 31.700 -0.012 0.000 0.898 54 K N 2.076 122.202 120.400 -0.457 0.000 2.059 54 K HA -0.284 4.037 4.320 0.001 0.000 0.212 54 K C 1.759 178.074 176.600 -0.475 0.000 1.050 54 K CA 2.035 57.693 56.287 -1.048 0.000 0.927 54 K CB -0.154 31.501 32.500 -1.409 0.000 0.714 54 K HN 0.523 nan 8.250 nan 0.000 0.447 55 E N 0.539 120.564 120.200 -0.291 0.000 2.085 55 E HA -0.262 4.089 4.350 0.001 0.000 0.194 55 E C 2.020 178.571 176.600 -0.083 0.000 0.994 55 E CA 1.556 57.857 56.400 -0.165 0.000 0.801 55 E CB 0.019 29.650 29.700 -0.115 0.000 0.743 55 E HN 0.257 nan 8.360 nan 0.000 0.453 56 K N -0.080 120.297 120.400 -0.037 0.000 2.057 56 K HA -0.103 4.218 4.320 0.001 0.000 0.206 56 K C 2.026 178.676 176.600 0.083 0.000 1.050 56 K CA 1.266 57.582 56.287 0.047 0.000 0.935 56 K CB 0.090 32.627 32.500 0.062 0.000 0.715 56 K HN 0.028 nan 8.250 nan 0.000 0.439 57 V N 1.591 121.564 119.914 0.097 0.000 2.427 57 V HA -0.231 3.890 4.120 0.001 0.000 0.248 57 V C 2.234 178.399 176.094 0.118 0.000 1.051 57 V CA 1.481 63.901 62.300 0.200 0.000 1.048 57 V CB -0.372 31.739 31.823 0.479 0.000 0.666 57 V HN 0.324 nan 8.190 nan 0.000 0.456 58 L N -0.098 121.133 121.223 0.015 0.000 2.083 58 L HA -0.200 4.141 4.340 0.001 0.000 0.209 58 L C 2.594 179.414 176.870 -0.084 0.000 1.083 58 L CA 1.816 56.609 54.840 -0.079 0.000 0.752 58 L CB -0.551 41.431 42.059 -0.129 0.000 0.899 58 L HN 0.328 nan 8.230 nan 0.000 0.433 59 K N 0.615 120.996 120.400 -0.031 0.000 2.097 59 K HA -0.162 4.159 4.320 0.001 0.000 0.205 59 K C 2.128 178.783 176.600 0.092 0.000 1.050 59 K CA 1.078 57.359 56.287 -0.009 0.000 0.938 59 K CB 0.004 32.512 32.500 0.014 0.000 0.718 59 K HN 0.238 nan 8.250 nan 0.000 0.442 60 L N -0.031 121.280 121.223 0.147 0.000 2.017 60 L HA -0.210 4.130 4.340 0.001 0.000 0.208 60 L C 2.514 179.431 176.870 0.078 0.000 1.073 60 L CA 1.434 56.361 54.840 0.146 0.000 0.745 60 L CB -0.689 41.417 42.059 0.079 0.000 0.894 60 L HN 0.243 nan 8.230 nan 0.000 0.432 61 Y N 1.137 121.380 120.300 -0.095 0.000 2.114 61 Y HA -0.275 4.276 4.550 0.001 0.000 0.284 61 Y C 2.608 178.421 175.900 -0.145 0.000 1.143 61 Y CA 1.650 59.645 58.100 -0.174 0.000 1.135 61 Y CB -0.156 38.085 38.460 -0.364 0.000 0.980 61 Y HN -0.020 nan 8.280 nan 0.000 0.499 62 K N -0.554 119.672 120.400 -0.290 0.000 2.147 62 K HA -0.133 4.188 4.320 0.001 0.000 0.205 62 K C 2.251 178.874 176.600 0.039 0.000 1.049 62 K CA 1.432 57.534 56.287 -0.309 0.000 0.936 62 K CB -0.195 31.927 32.500 -0.631 0.000 0.722 62 K HN 0.229 nan 8.250 nan 0.000 0.446 63 S N 1.573 117.289 115.700 0.027 0.000 2.356 63 S HA -0.166 4.304 4.470 0.001 0.000 0.223 63 S C 1.983 176.627 174.600 0.073 0.000 1.032 63 S CA 1.767 60.029 58.200 0.104 0.000 1.005 63 S CB -0.187 63.115 63.200 0.171 0.000 0.867 63 S HN 0.368 nan 8.310 nan 0.000 0.449 64 M N 1.637 121.246 119.600 0.015 0.000 2.175 64 M HA -0.036 4.445 4.480 0.001 0.000 0.264 64 M C 2.221 178.509 176.300 -0.020 0.000 1.063 64 M CA 1.708 57.011 55.300 0.006 0.000 1.119 64 M CB -1.618 30.986 32.600 0.006 0.000 1.377 64 M HN 0.312 nan 8.290 nan 0.000 0.415 65 T N -0.323 114.172 114.554 -0.098 0.000 2.904 65 T HA -0.025 4.326 4.350 0.001 0.000 0.267 65 T C 1.776 176.484 174.700 0.013 0.000 1.059 65 T CA 0.929 62.990 62.100 -0.064 0.000 1.137 65 T CB -0.520 68.290 68.868 -0.098 0.000 0.879 65 T HN 0.311 nan 8.240 nan 0.000 0.467 66 L N 0.743 122.031 121.223 0.109 0.000 2.046 66 L HA 0.203 4.543 4.340 0.001 0.000 0.208 66 L C 2.257 179.112 176.870 -0.024 0.000 1.077 66 L CA 1.308 56.172 54.840 0.040 0.000 0.747 66 L CB -1.101 41.063 42.059 0.175 0.000 0.896 66 L HN 0.293 nan 8.230 nan 0.000 0.432 67 L N -0.013 121.203 121.223 -0.011 0.000 2.046 67 L HA -0.230 4.111 4.340 0.001 0.000 0.208 67 L C 2.336 179.198 176.870 -0.015 0.000 1.077 67 L CA 1.951 56.754 54.840 -0.062 0.000 0.747 67 L CB -1.154 40.880 42.059 -0.042 0.000 0.896 67 L HN 0.510 nan 8.230 nan 0.000 0.432 68 N N -1.265 117.458 118.700 0.039 0.000 2.166 68 N HA -0.186 4.555 4.740 0.001 0.000 0.186 68 N C 1.540 177.092 175.510 0.070 0.000 1.019 68 N CA 1.911 55.033 53.050 0.121 0.000 0.856 68 N CB 0.048 38.592 38.487 0.096 0.000 0.993 68 N HN 0.456 nan 8.380 nan 0.000 0.426 69 T N 1.212 115.750 114.554 -0.025 0.000 2.777 69 T HA -0.100 4.250 4.350 0.001 0.000 0.266 69 T C 1.923 176.578 174.700 -0.075 0.000 1.040 69 T CA 1.031 63.086 62.100 -0.076 0.000 1.141 69 T CB -0.084 68.692 68.868 -0.154 0.000 0.868 69 T HN 0.284 nan 8.240 nan 0.000 0.444 70 M N 0.872 120.425 119.600 -0.079 0.000 2.132 70 M HA -0.119 4.361 4.480 0.001 0.000 0.263 70 M C 1.689 177.940 176.300 -0.082 0.000 1.065 70 M CA 1.618 56.858 55.300 -0.100 0.000 1.122 70 M CB -0.116 32.394 32.600 -0.149 0.000 1.365 70 M HN 0.001 nan 8.290 nan 0.000 0.411 71 D N 0.340 120.745 120.400 0.010 0.000 2.104 71 D HA -0.161 4.480 4.640 0.001 0.000 0.194 71 D C 2.031 178.385 176.300 0.090 0.000 0.994 71 D CA 1.378 55.437 54.000 0.098 0.000 0.830 71 D CB -0.228 40.619 40.800 0.078 0.000 0.959 71 D HN 0.400 nan 8.370 nan 0.000 0.452 72 R N 0.032 120.610 120.500 0.131 0.000 2.083 72 R HA -0.074 4.267 4.340 0.001 0.000 0.237 72 R C 2.593 178.890 176.300 -0.005 0.000 1.137 72 R CA 0.872 57.040 56.100 0.113 0.000 0.951 72 R CB -0.346 29.977 30.300 0.038 0.000 0.851 72 R HN 0.259 nan 8.270 nan 0.000 0.434 73 I N 0.716 121.209 120.570 -0.128 0.000 2.202 73 I HA -0.273 3.898 4.170 0.001 0.000 0.242 73 I C 2.229 178.152 176.117 -0.322 0.000 1.091 73 I CA 1.258 62.394 61.300 -0.274 0.000 1.368 73 I CB -0.156 37.627 38.000 -0.362 0.000 1.058 73 I HN 0.147 nan 8.210 nan 0.000 0.410 74 L N -0.849 120.149 121.223 -0.374 0.000 2.156 74 L HA -0.221 4.120 4.340 0.001 0.000 0.208 74 L C 2.625 179.131 176.870 -0.607 0.000 1.095 74 L CA 1.104 55.603 54.840 -0.567 0.000 0.770 74 L CB -0.634 40.795 42.059 -1.050 0.000 0.914 74 L HN 0.258 nan 8.230 nan 0.000 0.439 75 Y N 1.420 121.399 120.300 -0.535 0.000 2.128 75 Y HA -0.337 4.214 4.550 0.001 0.000 0.284 75 Y C 2.608 178.443 175.900 -0.108 0.000 1.154 75 Y CA 2.148 60.136 58.100 -0.187 0.000 1.149 75 Y CB -0.017 38.454 38.460 0.017 0.000 0.976 75 Y HN 0.169 nan 8.280 nan 0.000 0.505 76 E N -0.268 119.893 120.200 -0.066 0.000 2.110 76 E HA -0.183 4.167 4.350 0.001 0.000 0.193 76 E C 2.455 178.978 176.600 -0.130 0.000 0.988 76 E CA 1.524 57.870 56.400 -0.090 0.000 0.804 76 E CB -0.676 28.998 29.700 -0.043 0.000 0.745 76 E HN 0.360 nan 8.360 nan 0.000 0.458 77 S N -0.618 115.013 115.700 -0.116 0.000 2.370 77 S HA -0.214 4.256 4.470 0.001 0.000 0.226 77 S C 1.935 176.498 174.600 -0.061 0.000 1.033 77 S CA 1.533 59.746 58.200 0.022 0.000 1.011 77 S CB -0.342 62.995 63.200 0.228 0.000 0.852 77 S HN 0.384 nan 8.310 nan 0.000 0.457 78 Q N 0.668 120.362 119.800 -0.175 0.000 2.046 78 Q HA -0.093 4.247 4.340 0.001 0.000 0.200 78 Q C 2.261 178.151 176.000 -0.185 0.000 0.975 78 Q CA 1.138 56.833 55.803 -0.182 0.000 0.836 78 Q CB -0.300 28.300 28.738 -0.230 0.000 0.896 78 Q HN 0.415 nan 8.270 nan 0.000 0.428 79 R N 0.473 120.807 120.500 -0.276 0.000 2.117 79 R HA -0.159 4.181 4.340 0.001 0.000 0.243 79 R C 1.986 178.227 176.300 -0.099 0.000 1.143 79 R CA 1.399 57.374 56.100 -0.208 0.000 0.968 79 R CB -0.419 29.753 30.300 -0.215 0.000 0.863 79 R HN 0.520 nan 8.270 nan 0.000 0.444 80 Q N -0.834 118.925 119.800 -0.069 0.000 2.403 80 Q HA 0.114 4.455 4.340 0.001 0.000 0.203 80 Q C 0.715 176.707 176.000 -0.014 0.000 0.932 80 Q CA 0.468 56.258 55.803 -0.022 0.000 0.945 80 Q CB 0.540 29.285 28.738 0.012 0.000 1.045 80 Q HN 0.551 nan 8.270 nan 0.000 0.511 81 G N 1.493 110.273 108.800 -0.033 0.000 2.143 81 G HA2 -0.335 3.626 3.960 0.001 0.000 0.248 81 G HA3 -0.335 3.626 3.960 0.001 0.000 0.248 81 G C 0.777 175.667 174.900 -0.017 0.000 0.991 81 G CA 0.493 45.579 45.100 -0.023 0.000 0.689 81 G HN 0.330 nan 8.290 nan 0.000 0.522 82 R N -0.294 120.201 120.500 -0.008 0.000 2.119 82 R HA 0.216 4.557 4.340 0.001 0.000 0.222 82 R C 1.653 177.869 176.300 -0.140 0.000 1.088 82 R CA 1.488 57.595 56.100 0.011 0.000 0.984 82 R CB -0.042 30.339 30.300 0.136 0.000 0.884 82 R HN 0.768 nan 8.270 nan 0.000 0.447 83 I N -2.663 117.790 120.570 -0.195 0.000 2.740 83 I HA 0.278 4.449 4.170 0.001 0.000 0.303 83 I C 0.967 177.022 176.117 -0.104 0.000 1.044 83 I CA -0.748 60.381 61.300 -0.286 0.000 1.064 83 I CB 2.265 40.033 38.000 -0.387 0.000 1.249 83 I HN -0.163 nan 8.210 nan 0.000 0.433 84 S N 3.254 118.928 115.700 -0.045 0.000 2.522 84 S HA 0.182 4.653 4.470 0.001 0.000 0.227 84 S C 0.022 174.720 174.600 0.162 0.000 0.986 84 S CA 0.245 58.467 58.200 0.036 0.000 0.929 84 S CB -0.308 62.909 63.200 0.028 0.000 0.769 84 S HN 0.726 nan 8.310 nan 0.000 0.529 85 F N -0.491 119.435 119.950 -0.039 0.000 2.703 85 F HA 0.636 5.164 4.527 0.001 0.000 0.308 85 F C -2.020 173.832 175.800 0.087 0.000 1.126 85 F CA -1.396 56.599 58.000 -0.007 0.000 0.959 85 F CB 1.006 39.989 39.000 -0.029 0.000 1.297 85 F HN 0.020 nan 8.300 nan 0.000 0.441 86 Y N 4.935 124.605 120.300 -1.051 0.000 2.565 86 Y HA 0.692 5.243 4.550 0.001 0.000 0.330 86 Y C -2.042 173.323 175.900 -0.891 0.000 1.150 86 Y CA -1.331 56.322 58.100 -0.746 0.000 1.055 86 Y CB 1.742 40.007 38.460 -0.325 0.000 1.337 86 Y HN 0.559 nan 8.280 nan 0.000 0.457 87 M N 4.915 123.705 119.600 -1.349 0.000 2.197 87 M HA 0.319 4.800 4.480 0.001 0.000 0.301 87 M C -0.188 175.574 176.300 -0.897 0.000 0.987 87 M CA -0.617 54.131 55.300 -0.920 0.000 0.921 87 M CB 1.478 33.649 32.600 -0.714 0.000 1.569 87 M HN 0.816 nan 8.290 nan 0.000 0.431 88 T N -0.696 113.530 114.554 -0.546 0.000 2.770 88 T HA 0.436 4.786 4.350 0.001 0.000 0.281 88 T C 0.605 175.037 174.700 -0.447 0.000 0.981 88 T CA -0.517 61.258 62.100 -0.542 0.000 0.955 88 T CB 1.143 69.456 68.868 -0.926 0.000 1.060 88 T HN 0.625 nan 8.240 nan 0.000 0.531 89 N N -0.758 117.679 118.700 -0.438 0.000 2.238 89 N HA 0.102 4.842 4.740 0.001 0.000 0.235 89 N C -0.769 174.709 175.510 -0.053 0.000 1.209 89 N CA -0.159 52.768 53.050 -0.205 0.000 0.879 89 N CB 0.355 38.751 38.487 -0.151 0.000 1.136 89 N HN 0.652 nan 8.380 nan 0.000 0.517 90 Y N 0.878 121.174 120.300 -0.008 0.000 2.729 90 Y HA 0.030 4.581 4.550 0.001 0.000 0.331 90 Y C 1.822 177.714 175.900 -0.012 0.000 1.208 90 Y CA 0.325 58.436 58.100 0.019 0.000 1.521 90 Y CB 0.367 38.829 38.460 0.004 0.000 1.233 90 Y HN 0.272 nan 8.280 nan 0.000 0.539 91 G N 2.335 111.196 108.800 0.101 0.000 2.199 91 G HA2 -0.278 3.683 3.960 0.001 0.000 0.254 91 G HA3 -0.278 3.683 3.960 0.001 0.000 0.254 91 G C 0.668 175.558 174.900 -0.018 0.000 0.982 91 G CA 0.215 45.267 45.100 -0.080 0.000 0.632 91 G HN 0.619 nan 8.290 nan 0.000 0.529 92 E N 0.098 120.335 120.200 0.062 0.000 2.498 92 E HA 0.183 4.534 4.350 0.001 0.000 0.203 92 E C 1.789 178.515 176.600 0.210 0.000 1.013 92 E CA 0.460 56.949 56.400 0.148 0.000 0.927 92 E CB 0.271 30.090 29.700 0.199 0.000 1.012 92 E HN 0.637 nan 8.360 nan 0.000 0.482 93 E N 0.583 120.859 120.200 0.125 0.000 2.077 93 E HA -0.127 4.223 4.350 0.001 0.000 0.193 93 E C 2.059 178.716 176.600 0.094 0.000 0.989 93 E CA 1.415 57.891 56.400 0.125 0.000 0.800 93 E CB -0.372 29.403 29.700 0.125 0.000 0.746 93 E HN 0.286 nan 8.360 nan 0.000 0.452 94 G N 0.306 109.139 108.800 0.053 0.000 2.421 94 G HA2 -0.239 3.721 3.960 0.001 0.000 0.217 94 G HA3 -0.239 3.721 3.960 0.001 0.000 0.217 94 G C 1.725 176.619 174.900 -0.010 0.000 1.143 94 G CA 1.297 46.405 45.100 0.013 0.000 0.784 94 G HN 0.424 nan 8.290 nan 0.000 0.541 95 T N -1.446 113.094 114.554 -0.022 0.000 2.867 95 T HA -0.102 4.249 4.350 0.001 0.000 0.268 95 T C 2.030 176.483 174.700 -0.412 0.000 1.057 95 T CA 1.623 63.662 62.100 -0.100 0.000 1.136 95 T CB -0.426 68.397 68.868 -0.075 0.000 0.874 95 T HN 0.422 nan 8.240 nan 0.000 0.466 96 H N 1.121 120.135 119.070 -0.094 0.000 2.343 96 H HA 0.174 4.730 4.556 0.001 0.000 0.303 96 H C 2.642 177.897 175.328 -0.122 0.000 1.068 96 H CA 1.566 57.509 56.048 -0.175 0.000 1.359 96 H CB -0.337 29.317 29.762 -0.181 0.000 1.402 96 H HN 0.357 nan 8.280 nan 0.000 0.515 97 V N -1.602 118.312 119.914 -0.001 0.000 2.453 97 V HA -0.018 4.103 4.120 0.001 0.000 0.247 97 V C 2.378 178.371 176.094 -0.168 0.000 1.048 97 V CA 1.813 64.073 62.300 -0.066 0.000 1.049 97 V CB -1.220 30.620 31.823 0.027 0.000 0.672 97 V HN 0.447 nan 8.190 nan 0.000 0.457 98 G N 1.160 109.916 108.800 -0.074 0.000 2.446 98 G HA2 -0.277 3.683 3.960 0.001 0.000 0.217 98 G HA3 -0.277 3.683 3.960 0.001 0.000 0.217 98 G C 1.854 176.774 174.900 0.032 0.000 1.168 98 G CA 1.770 46.880 45.100 0.016 0.000 0.771 98 G HN 0.803 nan 8.290 nan 0.000 0.551 99 S N 1.064 116.722 115.700 -0.071 0.000 2.387 99 S HA 0.259 4.729 4.470 0.001 0.000 0.226 99 S C 2.614 177.157 174.600 -0.095 0.000 1.026 99 S CA 1.284 59.425 58.200 -0.097 0.000 0.972 99 S CB -0.423 62.586 63.200 -0.317 0.000 0.814 99 S HN 0.565 nan 8.310 nan 0.000 0.477 100 A N 2.112 124.857 122.820 -0.125 0.000 1.972 100 A HA 0.292 4.612 4.320 0.001 0.000 0.219 100 A C 2.460 179.872 177.584 -0.286 0.000 1.169 100 A CA 1.639 53.605 52.037 -0.119 0.000 0.635 100 A CB -1.363 17.596 19.000 -0.068 0.000 0.810 100 A HN 0.859 nan 8.150 nan 0.000 0.446 101 A N -0.521 121.989 122.820 -0.516 0.000 2.067 101 A HA 0.269 4.590 4.320 0.001 0.000 0.219 101 A C 2.214 179.885 177.584 0.144 0.000 1.158 101 A CA 1.620 53.446 52.037 -0.351 0.000 0.661 101 A CB -0.595 18.263 19.000 -0.237 0.000 0.801 101 A HN 1.023 nan 8.150 nan 0.000 0.452 102 A N -0.963 121.875 122.820 0.031 0.000 2.218 102 A HA 0.476 4.796 4.320 0.001 0.000 0.209 102 A C 0.865 178.398 177.584 -0.086 0.000 1.168 102 A CA -0.067 51.865 52.037 -0.173 0.000 0.804 102 A CB -0.228 18.469 19.000 -0.505 0.000 0.834 102 A HN 0.423 nan 8.150 nan 0.000 0.482 103 L N -0.099 121.115 121.223 -0.014 0.000 2.416 103 L HA 0.348 4.689 4.340 0.001 0.000 0.262 103 L C -0.498 176.404 176.870 0.053 0.000 1.093 103 L CA -1.050 53.795 54.840 0.008 0.000 0.801 103 L CB 0.544 42.627 42.059 0.039 0.000 1.191 103 L HN 0.055 nan 8.230 nan 0.000 0.459 104 D N 0.112 120.531 120.400 0.032 0.000 2.283 104 D HA 0.113 4.753 4.640 0.001 0.000 0.248 104 D C 0.735 177.072 176.300 0.062 0.000 1.072 104 D CA -0.188 53.837 54.000 0.042 0.000 0.929 104 D CB 1.042 41.845 40.800 0.004 0.000 1.182 104 D HN 0.398 nan 8.370 nan 0.000 0.433 105 N N -0.610 118.139 118.700 0.082 0.000 2.192 105 N HA -0.176 4.565 4.740 0.001 0.000 0.188 105 N C 1.363 176.922 175.510 0.080 0.000 1.013 105 N CA 1.555 54.674 53.050 0.114 0.000 0.863 105 N CB -0.031 38.524 38.487 0.114 0.000 0.990 105 N HN 0.466 nan 8.380 nan 0.000 0.430 106 T N -2.957 111.555 114.554 -0.071 0.000 3.107 106 T HA 0.098 4.448 4.350 0.001 0.000 0.249 106 T C 0.048 174.538 174.700 -0.351 0.000 1.096 106 T CA -0.343 61.505 62.100 -0.419 0.000 1.012 106 T CB -0.001 68.635 68.868 -0.387 0.000 0.977 106 T HN -0.112 nan 8.240 nan 0.000 0.527 107 D N 2.049 122.382 120.400 -0.112 0.000 2.458 107 D HA 0.210 4.850 4.640 0.001 0.000 0.243 107 D C -0.113 176.188 176.300 0.002 0.000 1.146 107 D CA -0.316 53.654 54.000 -0.051 0.000 0.877 107 D CB 0.875 41.671 40.800 -0.007 0.000 1.176 107 D HN 0.196 nan 8.370 nan 0.000 0.461 108 L N 3.407 124.642 121.223 0.021 0.000 2.367 108 L HA 0.184 4.525 4.340 0.001 0.000 0.275 108 L C -0.694 176.227 176.870 0.085 0.000 1.129 108 L CA -0.112 54.767 54.840 0.066 0.000 0.839 108 L CB 1.201 43.314 42.059 0.090 0.000 1.133 108 L HN 0.089 nan 8.230 nan 0.000 0.453 109 V N 5.894 125.811 119.914 0.005 0.000 2.495 109 V HA 0.464 4.585 4.120 0.001 0.000 0.298 109 V C -0.497 175.451 176.094 -0.243 0.000 1.031 109 V CA -0.462 61.842 62.300 0.005 0.000 0.871 109 V CB 1.405 33.269 31.823 0.068 0.000 0.988 109 V HN 0.510 nan 8.190 nan 0.000 0.432 110 F N 2.305 122.195 119.950 -0.100 0.000 2.508 110 F HA 0.911 5.438 4.527 0.001 0.000 0.325 110 F C 0.745 176.539 175.800 -0.010 0.000 1.090 110 F CA 0.009 57.937 58.000 -0.119 0.000 0.945 110 F CB 2.413 41.402 39.000 -0.018 0.000 1.156 110 F HN 0.688 nan 8.300 nan 0.000 0.463 111 G N 1.363 110.221 108.800 0.096 0.000 2.677 111 G HA2 0.462 4.423 3.960 0.001 0.000 0.283 111 G HA3 0.462 4.423 3.960 0.001 0.000 0.283 111 G C -1.304 173.640 174.900 0.073 0.000 1.221 111 G CA -0.268 44.936 45.100 0.174 0.000 0.851 111 G HN 0.559 nan 8.290 nan 0.000 0.504 112 Q N -2.480 117.323 119.800 0.005 0.000 2.423 112 Q HA 0.312 4.652 4.340 0.001 0.000 0.201 112 Q C 1.178 177.120 176.000 -0.097 0.000 0.842 112 Q CA 0.051 55.798 55.803 -0.094 0.000 0.507 112 Q CB 0.258 28.863 28.738 -0.222 0.000 3.343 112 Q HN 0.626 nan 8.270 nan 0.000 0.254 113 Y N -0.958 119.322 120.300 -0.033 0.000 2.449 113 Y HA 0.509 5.060 4.550 0.001 0.000 0.254 113 Y C 0.681 176.496 175.900 -0.140 0.000 1.140 113 Y CA -0.311 57.724 58.100 -0.109 0.000 1.272 113 Y CB 0.464 38.844 38.460 -0.132 0.000 1.114 113 Y HN 0.058 nan 8.280 nan 0.000 0.525 114 R N 1.016 121.463 120.500 -0.088 0.000 2.694 114 R HA 0.205 4.546 4.340 0.001 0.000 0.334 114 R C -0.447 175.458 176.300 -0.657 0.000 1.143 114 R CA 0.133 56.111 56.100 -0.203 0.000 1.073 114 R CB 0.149 30.393 30.300 -0.094 0.000 1.366 114 R HN 0.335 nan 8.270 nan 0.000 0.577 115 E N 0.232 120.172 120.200 -0.434 0.000 2.548 115 E HA 0.233 4.583 4.350 0.001 0.000 0.206 115 E C 1.346 177.809 176.600 -0.227 0.000 1.005 115 E CA 0.034 56.116 56.400 -0.531 0.000 0.951 115 E CB 0.704 30.342 29.700 -0.103 0.000 1.035 115 E HN 0.227 nan 8.360 nan 0.000 0.470 116 A N 0.615 123.341 122.820 -0.157 0.000 1.948 116 A HA -0.178 4.143 4.320 0.001 0.000 0.220 116 A C 2.312 179.858 177.584 -0.064 0.000 1.177 116 A CA 1.922 53.934 52.037 -0.042 0.000 0.636 116 A CB -1.136 17.841 19.000 -0.039 0.000 0.815 116 A HN 0.377 nan 8.150 nan 0.000 0.449 117 G N -0.823 107.912 108.800 -0.109 0.000 2.462 117 G HA2 -0.110 3.851 3.960 0.001 0.000 0.220 117 G HA3 -0.110 3.851 3.960 0.001 0.000 0.220 117 G C 1.439 176.402 174.900 0.105 0.000 1.121 117 G CA 1.213 46.328 45.100 0.025 0.000 0.758 117 G HN 0.362 nan 8.290 nan 0.000 0.559 118 V N 0.537 120.490 119.914 0.065 0.000 2.358 118 V HA -0.074 4.046 4.120 0.001 0.000 0.246 118 V C 2.857 179.005 176.094 0.091 0.000 1.047 118 V CA 1.271 63.652 62.300 0.135 0.000 1.035 118 V CB -0.351 31.596 31.823 0.206 0.000 0.658 118 V HN 0.348 nan 8.190 nan 0.000 0.452 119 L N -1.238 119.893 121.223 -0.154 0.000 2.046 119 L HA -0.222 4.119 4.340 0.001 0.000 0.208 119 L C 2.517 179.417 176.870 0.049 0.000 1.077 119 L CA 1.790 56.450 54.840 -0.298 0.000 0.747 119 L CB -0.434 41.177 42.059 -0.748 0.000 0.896 119 L HN 0.358 nan 8.230 nan 0.000 0.432 120 M N -0.884 118.865 119.600 0.250 0.000 2.080 120 M HA -0.305 4.175 4.480 0.001 0.000 0.260 120 M C 2.191 178.597 176.300 0.177 0.000 1.068 120 M CA 1.933 57.408 55.300 0.291 0.000 1.109 120 M CB -0.685 32.042 32.600 0.211 0.000 1.342 120 M HN 0.193 nan 8.290 nan 0.000 0.405 121 Y N 0.417 120.768 120.300 0.086 0.000 2.207 121 Y HA -0.146 4.404 4.550 0.001 0.000 0.287 121 Y C 1.640 177.583 175.900 0.072 0.000 1.156 121 Y CA 1.802 59.947 58.100 0.074 0.000 1.182 121 Y CB -0.147 38.359 38.460 0.076 0.000 0.979 121 Y HN 0.205 nan 8.280 nan 0.000 0.521 122 R N 0.917 121.473 120.500 0.094 0.000 2.346 122 R HA -0.035 4.305 4.340 0.001 0.000 0.225 122 R C -0.423 175.874 176.300 -0.005 0.000 0.987 122 R CA 0.812 56.934 56.100 0.037 0.000 1.106 122 R CB -0.322 30.045 30.300 0.111 0.000 1.090 122 R HN 0.356 nan 8.270 nan 0.000 0.502 123 D N -0.505 119.885 120.400 -0.018 0.000 2.870 123 D HA -0.251 4.389 4.640 0.001 0.000 0.228 123 D C -0.672 175.635 176.300 0.012 0.000 1.147 123 D CA 0.929 54.926 54.000 -0.005 0.000 0.757 123 D CB -1.455 39.319 40.800 -0.043 0.000 1.091 123 D HN 0.293 nan 8.370 nan 0.000 0.429 124 Y N 0.915 121.110 120.300 -0.174 0.000 2.610 124 Y HA 0.272 4.823 4.550 0.001 0.000 0.332 124 Y C -1.875 173.853 175.900 -0.288 0.000 1.201 124 Y CA -1.469 56.415 58.100 -0.360 0.000 1.465 124 Y CB 0.517 38.531 38.460 -0.744 0.000 1.283 124 Y HN -0.113 nan 8.280 nan 0.000 0.563 125 P HA 0.054 nan 4.420 nan 0.000 0.271 125 P C 0.669 177.801 177.300 -0.281 0.000 1.216 125 P CA 0.148 63.023 63.100 -0.375 0.000 0.776 125 P CB 0.726 32.202 31.700 -0.374 0.000 0.881 126 L N 1.757 122.987 121.223 0.011 0.000 2.079 126 L HA -0.223 4.118 4.340 0.001 0.000 0.210 126 L C 2.264 179.180 176.870 0.077 0.000 1.081 126 L CA 1.660 56.606 54.840 0.177 0.000 0.752 126 L CB -0.582 41.543 42.059 0.110 0.000 0.896 126 L HN 0.551 nan 8.230 nan 0.000 0.433 127 E N 0.630 120.801 120.200 -0.049 0.000 2.160 127 E HA -0.223 4.128 4.350 0.001 0.000 0.195 127 E C 2.250 178.793 176.600 -0.095 0.000 0.991 127 E CA 1.044 57.406 56.400 -0.064 0.000 0.810 127 E CB 0.056 29.698 29.700 -0.096 0.000 0.742 127 E HN 0.528 nan 8.360 nan 0.000 0.466 128 L N -0.531 120.520 121.223 -0.285 0.000 2.209 128 L HA -0.009 4.331 4.340 0.001 0.000 0.207 128 L C 2.220 179.052 176.870 -0.064 0.000 1.094 128 L CA 0.360 54.998 54.840 -0.336 0.000 0.790 128 L CB -0.363 41.171 42.059 -0.875 0.000 0.932 128 L HN 0.166 nan 8.230 nan 0.000 0.447 129 F N -0.098 119.796 119.950 -0.093 0.000 2.095 129 F HA -0.285 4.242 4.527 0.001 0.000 0.298 129 F C 2.705 178.650 175.800 0.242 0.000 1.104 129 F CA 1.120 59.139 58.000 0.030 0.000 1.232 129 F CB -0.182 38.774 39.000 -0.073 0.000 0.987 129 F HN 0.023 nan 8.300 nan 0.000 0.475 130 M N -0.163 119.661 119.600 0.374 0.000 2.132 130 M HA -0.144 4.337 4.480 0.001 0.000 0.263 130 M C 2.568 179.072 176.300 0.340 0.000 1.065 130 M CA 1.576 57.090 55.300 0.356 0.000 1.122 130 M CB -1.679 31.050 32.600 0.216 0.000 1.365 130 M HN 0.208 nan 8.290 nan 0.000 0.411 131 A N -0.200 122.745 122.820 0.208 0.000 1.908 131 A HA -0.204 4.116 4.320 0.001 0.000 0.218 131 A C 2.243 179.960 177.584 0.221 0.000 1.181 131 A CA 1.619 53.754 52.037 0.162 0.000 0.627 131 A CB -0.699 18.347 19.000 0.077 0.000 0.818 131 A HN 0.497 nan 8.150 nan 0.000 0.445 132 Q N -0.201 119.775 119.800 0.294 0.000 2.046 132 Q HA -0.152 4.189 4.340 0.001 0.000 0.200 132 Q C 2.255 178.413 176.000 0.263 0.000 0.975 132 Q CA 2.016 58.002 55.803 0.305 0.000 0.836 132 Q CB -0.681 28.336 28.738 0.466 0.000 0.896 132 Q HN 0.666 nan 8.270 nan 0.000 0.428 133 C N -0.064 119.437 119.300 0.334 0.000 2.422 133 C HA -0.131 4.330 4.460 0.001 0.000 0.279 133 C C 2.334 177.310 174.990 -0.023 0.000 1.305 133 C CA 0.465 59.595 59.018 0.186 0.000 1.757 133 C CB -1.299 26.581 27.740 0.233 0.000 1.962 133 C HN 0.493 nan 8.230 nan 0.000 0.499 134 Y N 0.284 120.633 120.300 0.082 0.000 2.500 134 Y HA 0.242 4.793 4.550 0.001 0.000 0.270 134 Y C 1.993 177.884 175.900 -0.015 0.000 1.134 134 Y CA 0.819 58.920 58.100 0.001 0.000 1.293 134 Y CB -0.448 37.975 38.460 -0.063 0.000 1.063 134 Y HN 0.362 nan 8.280 nan 0.000 0.534 135 G N 1.921 110.798 108.800 0.130 0.000 2.323 135 G HA2 -0.361 3.600 3.960 0.001 0.000 0.292 135 G HA3 -0.361 3.600 3.960 0.001 0.000 0.292 135 G C -0.149 174.776 174.900 0.042 0.000 1.040 135 G CA 0.456 45.603 45.100 0.077 0.000 0.942 135 G HN 0.540 nan 8.290 nan 0.000 0.506 136 N N -0.711 118.023 118.700 0.056 0.000 2.476 136 N HA 0.561 5.301 4.740 0.001 0.000 0.287 136 N C 1.920 177.428 175.510 -0.002 0.000 1.262 136 N CA -0.597 52.446 53.050 -0.011 0.000 0.980 136 N CB 0.195 38.661 38.487 -0.035 0.000 1.163 136 N HN 0.587 nan 8.380 nan 0.000 0.592 137 I N -3.687 116.871 120.570 -0.021 0.000 2.423 137 I HA -0.121 4.049 4.170 0.001 0.000 0.254 137 I C 0.932 177.053 176.117 0.007 0.000 1.151 137 I CA 1.251 62.551 61.300 0.000 0.000 1.421 137 I CB -0.424 37.573 38.000 -0.006 0.000 1.079 137 I HN 0.304 nan 8.210 nan 0.000 0.431 138 S N -0.043 115.656 115.700 -0.002 0.000 2.562 138 S HA -0.025 4.446 4.470 0.001 0.000 0.221 138 S C 0.542 175.152 174.600 0.016 0.000 0.975 138 S CA 0.138 58.335 58.200 -0.004 0.000 0.918 138 S CB -0.678 62.507 63.200 -0.026 0.000 0.772 138 S HN 0.539 nan 8.310 nan 0.000 0.531 139 D N 1.381 121.806 120.400 0.042 0.000 2.358 139 D HA 0.126 4.766 4.640 0.001 0.000 0.258 139 D C 0.917 177.259 176.300 0.069 0.000 1.223 139 D CA -0.006 54.038 54.000 0.074 0.000 0.886 139 D CB 0.402 41.260 40.800 0.097 0.000 1.120 139 D HN 0.077 nan 8.370 nan 0.000 0.482 140 L N 3.134 124.402 121.223 0.075 0.000 2.362 140 L HA 0.060 4.401 4.340 0.001 0.000 0.219 140 L C 2.133 179.048 176.870 0.075 0.000 1.134 140 L CA 0.770 55.650 54.840 0.067 0.000 0.807 140 L CB -0.055 42.044 42.059 0.066 0.000 0.927 140 L HN 0.561 nan 8.230 nan 0.000 0.447 141 G N -0.704 108.153 108.800 0.094 0.000 2.920 141 G HA2 -0.066 3.894 3.960 0.001 0.000 0.208 141 G HA3 -0.066 3.894 3.960 0.001 0.000 0.208 141 G C 0.846 175.788 174.900 0.070 0.000 1.159 141 G CA -0.238 44.915 45.100 0.088 0.000 0.784 141 G HN 0.357 nan 8.290 nan 0.000 0.535 142 K N -1.238 119.204 120.400 0.069 0.000 3.069 142 K HA -0.211 4.110 4.320 0.001 0.000 0.267 142 K C 1.352 177.991 176.600 0.065 0.000 1.082 142 K CA 0.343 56.669 56.287 0.064 0.000 0.782 142 K CB -1.701 30.834 32.500 0.059 0.000 1.230 142 K HN 0.984 nan 8.250 nan 0.000 0.488 143 G N 0.023 108.863 108.800 0.067 0.000 2.187 143 G HA2 -0.393 3.567 3.960 0.001 0.000 0.261 143 G HA3 -0.393 3.567 3.960 0.001 0.000 0.261 143 G C 0.755 175.679 174.900 0.041 0.000 1.000 143 G CA 0.959 46.095 45.100 0.061 0.000 0.718 143 G HN 0.526 nan 8.290 nan 0.000 0.519 144 R N -0.702 119.814 120.500 0.027 0.000 2.161 144 R HA 0.133 4.474 4.340 0.001 0.000 0.213 144 R C 1.425 177.700 176.300 -0.043 0.000 1.055 144 R CA 0.806 56.903 56.100 -0.005 0.000 0.996 144 R CB 0.088 30.383 30.300 -0.008 0.000 0.901 144 R HN 0.528 nan 8.270 nan 0.000 0.456 145 Q N 0.255 120.026 119.800 -0.048 0.000 2.215 145 Q HA 0.279 4.620 4.340 0.001 0.000 0.256 145 Q C -0.287 175.592 176.000 -0.202 0.000 0.972 145 Q CA -0.618 55.095 55.803 -0.150 0.000 0.889 145 Q CB 1.995 30.668 28.738 -0.108 0.000 1.281 145 Q HN 0.058 nan 8.270 nan 0.000 0.456 146 M N 1.873 121.224 119.600 -0.415 0.000 2.245 146 M HA 0.076 4.557 4.480 0.001 0.000 0.312 146 M C -2.079 174.155 176.300 -0.110 0.000 1.070 146 M CA -1.125 53.983 55.300 -0.321 0.000 1.162 146 M CB -0.016 32.270 32.600 -0.523 0.000 1.448 146 M HN 0.243 nan 8.290 nan 0.000 0.446 147 P HA -0.061 nan 4.420 nan 0.000 0.267 147 P C 0.065 177.501 177.300 0.227 0.000 1.201 147 P CA 0.313 63.526 63.100 0.188 0.000 0.775 147 P CB 0.305 32.148 31.700 0.238 0.000 0.854 148 V N -1.261 118.568 119.914 -0.142 0.000 2.666 148 V HA -0.271 3.850 4.120 0.001 0.000 0.147 148 V C -0.214 175.452 176.094 -0.713 0.000 0.450 148 V CA 1.603 63.436 62.300 -0.777 0.000 1.232 148 V CB -3.221 28.353 31.823 -0.414 0.000 1.437 148 V HN 0.655 nan 8.190 nan 0.000 1.056 149 H N 0.625 119.440 119.070 -0.424 0.000 2.553 149 H HA 0.597 5.154 4.556 0.001 0.000 0.222 149 H C 0.296 175.593 175.328 -0.052 0.000 1.779 149 H CA -0.193 55.767 56.048 -0.146 0.000 1.241 149 H CB -0.463 29.275 29.762 -0.039 0.000 1.647 149 H HN 0.753 nan 8.280 nan 0.000 0.523 150 Y N -0.120 120.304 120.300 0.206 0.000 2.357 150 Y HA 0.426 4.976 4.550 0.001 0.000 0.340 150 Y C 1.375 177.364 175.900 0.148 0.000 1.260 150 Y CA -0.284 57.888 58.100 0.119 0.000 1.425 150 Y CB 1.143 39.581 38.460 -0.038 0.000 1.326 150 Y HN 0.466 nan 8.280 nan 0.000 0.580 151 G N -0.251 108.683 108.800 0.222 0.000 2.755 151 G HA2 0.444 4.405 3.960 0.001 0.000 0.297 151 G HA3 0.444 4.405 3.960 0.001 0.000 0.297 151 G C -2.350 172.574 174.900 0.039 0.000 1.441 151 G CA -0.586 44.632 45.100 0.196 0.000 0.964 151 G HN 0.813 nan 8.290 nan 0.000 0.540 152 C N 3.399 122.721 119.300 0.037 0.000 2.727 152 C HA 0.566 5.026 4.460 0.001 0.000 0.369 152 C C 1.289 176.268 174.990 -0.019 0.000 1.067 152 C CA -0.728 58.283 59.018 -0.012 0.000 1.273 152 C CB 0.765 28.421 27.740 -0.140 0.000 1.778 152 C HN 1.029 nan 8.230 nan 0.000 0.467 153 K N 2.654 123.034 120.400 -0.032 0.000 2.097 153 K HA -0.156 4.165 4.320 0.001 0.000 0.205 153 K C 1.806 178.269 176.600 -0.229 0.000 1.050 153 K CA 2.204 58.436 56.287 -0.091 0.000 0.938 153 K CB -0.012 32.459 32.500 -0.048 0.000 0.718 153 K HN 0.887 nan 8.250 nan 0.000 0.442 154 E N 0.486 120.587 120.200 -0.165 0.000 2.153 154 E HA -0.174 4.176 4.350 0.001 0.000 0.194 154 E C 1.046 177.449 176.600 -0.330 0.000 0.988 154 E CA 1.040 57.313 56.400 -0.211 0.000 0.811 154 E CB 0.197 29.850 29.700 -0.078 0.000 0.746 154 E HN 0.235 nan 8.360 nan 0.000 0.466 155 R N -0.245 120.137 120.500 -0.197 0.000 2.515 155 R HA 0.127 4.468 4.340 0.001 0.000 0.294 155 R C -0.459 175.871 176.300 0.050 0.000 1.021 155 R CA 0.015 56.081 56.100 -0.058 0.000 1.081 155 R CB 0.157 30.467 30.300 0.016 0.000 1.263 155 R HN 0.263 nan 8.270 nan 0.000 0.557 156 H N -0.466 118.644 119.070 0.066 0.000 2.604 156 H HA -0.241 4.316 4.556 0.001 0.000 0.321 156 H C -0.991 174.369 175.328 0.053 0.000 1.132 156 H CA 0.873 56.945 56.048 0.039 0.000 1.129 156 H CB -1.702 28.084 29.762 0.040 0.000 1.526 156 H HN 0.254 nan 8.280 nan 0.000 0.415 157 F N 0.789 120.697 119.950 -0.069 0.000 2.430 157 F HA 0.371 4.899 4.527 0.001 0.000 0.362 157 F C -0.114 175.585 175.800 -0.168 0.000 1.103 157 F CA -0.772 57.165 58.000 -0.105 0.000 1.045 157 F CB 0.806 39.724 39.000 -0.136 0.000 1.276 157 F HN -0.081 nan 8.300 nan 0.000 0.444 158 V N 4.383 123.996 119.914 -0.502 0.000 2.585 158 V HA 0.012 4.132 4.120 0.001 0.000 0.296 158 V C 0.700 176.645 176.094 -0.247 0.000 1.035 158 V CA -0.066 61.964 62.300 -0.451 0.000 1.084 158 V CB 0.640 31.898 31.823 -0.942 0.000 0.953 158 V HN 0.756 nan 8.190 nan 0.000 0.483 159 T N 6.839 121.357 114.554 -0.060 0.000 2.849 159 T HA 0.098 4.448 4.350 0.001 0.000 0.289 159 T C 0.233 174.958 174.700 0.043 0.000 1.010 159 T CA 0.316 62.449 62.100 0.055 0.000 1.161 159 T CB -0.294 68.615 68.868 0.068 0.000 0.989 159 T HN 0.370 nan 8.240 nan 0.000 0.523 160 I N 3.399 124.023 120.570 0.091 0.000 2.634 160 I HA 0.178 4.348 4.170 0.001 0.000 0.284 160 I C 0.917 177.082 176.117 0.080 0.000 1.124 160 I CA 0.177 61.502 61.300 0.043 0.000 1.417 160 I CB 0.672 38.675 38.000 0.006 0.000 1.396 160 I HN 0.711 nan 8.210 nan 0.000 0.571 161 S N 2.648 118.394 115.700 0.076 0.000 2.570 161 S HA 0.372 4.842 4.470 0.001 0.000 0.286 161 S C 0.407 175.092 174.600 0.143 0.000 1.099 161 S CA -0.743 57.554 58.200 0.161 0.000 0.913 161 S CB 1.862 65.131 63.200 0.113 0.000 1.085 161 S HN 0.532 nan 8.310 nan 0.000 0.480 162 S N 1.213 117.059 115.700 0.244 0.000 2.383 162 S HA 0.078 4.549 4.470 0.001 0.000 0.227 162 S C -1.972 172.710 174.600 0.138 0.000 1.026 162 S CA 0.653 58.986 58.200 0.223 0.000 0.981 162 S CB -1.538 61.787 63.200 0.209 0.000 0.818 162 S HN 0.662 nan 8.310 nan 0.000 0.472 163 P HA 0.106 nan 4.420 nan 0.000 0.260 163 P C -0.518 176.816 177.300 0.057 0.000 1.207 163 P CA 0.167 63.302 63.100 0.058 0.000 0.780 163 P CB 0.029 31.748 31.700 0.031 0.000 0.789 164 L N 2.870 124.132 121.223 0.065 0.000 2.485 164 L HA 0.084 4.424 4.340 0.001 0.000 0.275 164 L C 1.469 178.340 176.870 0.002 0.000 1.207 164 L CA 0.587 55.460 54.840 0.055 0.000 0.855 164 L CB -0.257 41.848 42.059 0.077 0.000 1.114 164 L HN 0.596 nan 8.230 nan 0.000 0.485 165 A N 1.022 123.836 122.820 -0.011 0.000 3.396 165 A HA -0.273 4.047 4.320 0.001 0.000 0.267 165 A C 1.704 179.225 177.584 -0.104 0.000 1.139 165 A CA 1.609 53.592 52.037 -0.090 0.000 1.115 165 A CB -2.354 16.547 19.000 -0.165 0.000 1.133 165 A HN 0.937 nan 8.150 nan 0.000 0.920 166 T N -0.988 113.535 114.554 -0.052 0.000 2.881 166 T HA -0.185 4.166 4.350 0.001 0.000 0.270 166 T C 1.786 176.451 174.700 -0.058 0.000 1.068 166 T CA 1.648 63.713 62.100 -0.058 0.000 1.131 166 T CB -0.426 68.430 68.868 -0.019 0.000 0.871 166 T HN 1.103 nan 8.240 nan 0.000 0.479 167 Q N 1.504 121.298 119.800 -0.010 0.000 2.369 167 Q HA 0.021 4.361 4.340 0.001 0.000 0.206 167 Q C 2.137 178.049 176.000 -0.146 0.000 0.963 167 Q CA 0.800 56.608 55.803 0.008 0.000 0.894 167 Q CB -0.776 28.075 28.738 0.188 0.000 0.965 167 Q HN 0.623 nan 8.270 nan 0.000 0.475 168 I N 2.464 122.957 120.570 -0.128 0.000 2.113 168 I HA -0.178 3.992 4.170 0.001 0.000 0.238 168 I C -0.325 175.702 176.117 -0.149 0.000 1.070 168 I CA 1.480 62.704 61.300 -0.126 0.000 1.332 168 I CB -1.674 36.150 38.000 -0.293 0.000 1.044 168 I HN 0.162 nan 8.210 nan 0.000 0.402 169 P HA -0.141 nan 4.420 nan 0.000 0.223 169 P C 1.349 178.502 177.300 -0.246 0.000 1.151 169 P CA 1.394 64.335 63.100 -0.264 0.000 0.787 169 P CB -0.033 31.437 31.700 -0.383 0.000 0.788 170 Q N 0.096 119.732 119.800 -0.275 0.000 2.079 170 Q HA -0.069 4.272 4.340 0.001 0.000 0.200 170 Q C 2.453 178.095 176.000 -0.598 0.000 0.974 170 Q CA 1.653 57.272 55.803 -0.307 0.000 0.840 170 Q CB -0.678 27.935 28.738 -0.208 0.000 0.898 170 Q HN 0.189 nan 8.270 nan 0.000 0.430 171 A N 0.419 122.663 122.820 -0.959 0.000 1.933 171 A HA -0.142 4.178 4.320 0.001 0.000 0.218 171 A C 2.318 179.664 177.584 -0.398 0.000 1.175 171 A CA 1.303 52.665 52.037 -1.126 0.000 0.628 171 A CB -0.643 17.883 19.000 -0.790 0.000 0.814 171 A HN 0.213 nan 8.150 nan 0.000 0.444 172 V N -0.166 119.618 119.914 -0.218 0.000 2.343 172 V HA -0.170 3.951 4.120 0.001 0.000 0.247 172 V C 2.802 178.903 176.094 0.011 0.000 1.051 172 V CA 1.918 64.187 62.300 -0.052 0.000 1.036 172 V CB -1.422 30.437 31.823 0.059 0.000 0.654 172 V HN 0.604 nan 8.190 nan 0.000 0.451 173 G N -0.385 108.400 108.800 -0.024 0.000 2.418 173 G HA2 -0.184 3.776 3.960 0.001 0.000 0.217 173 G HA3 -0.184 3.776 3.960 0.001 0.000 0.217 173 G C 1.756 176.719 174.900 0.105 0.000 1.158 173 G CA 0.982 46.117 45.100 0.058 0.000 0.771 173 G HN 0.601 nan 8.290 nan 0.000 0.545 174 A N 1.077 123.931 122.820 0.057 0.000 1.933 174 A HA 0.301 4.621 4.320 0.001 0.000 0.218 174 A C 2.767 180.414 177.584 0.105 0.000 1.175 174 A CA 2.126 54.244 52.037 0.135 0.000 0.628 174 A CB -0.630 18.540 19.000 0.283 0.000 0.814 174 A HN 0.728 nan 8.150 nan 0.000 0.444 175 A N -1.736 121.121 122.820 0.060 0.000 1.930 175 A HA -0.050 4.271 4.320 0.001 0.000 0.217 175 A C 2.100 179.715 177.584 0.051 0.000 1.175 175 A CA 1.491 53.548 52.037 0.034 0.000 0.627 175 A CB -0.717 18.270 19.000 -0.021 0.000 0.815 175 A HN 0.671 nan 8.150 nan 0.000 0.443 176 Y N 0.634 120.938 120.300 0.007 0.000 2.181 176 Y HA -0.087 4.463 4.550 0.001 0.000 0.288 176 Y C 2.638 178.551 175.900 0.021 0.000 1.146 176 Y CA 1.273 59.383 58.100 0.018 0.000 1.164 176 Y CB -0.419 38.061 38.460 0.033 0.000 0.982 176 Y HN 0.305 nan 8.280 nan 0.000 0.515 177 A N 0.258 123.154 122.820 0.128 0.000 1.933 177 A HA -0.110 4.211 4.320 0.001 0.000 0.218 177 A C 2.381 179.953 177.584 -0.021 0.000 1.175 177 A CA 1.749 53.825 52.037 0.064 0.000 0.628 177 A CB -1.412 17.657 19.000 0.115 0.000 0.814 177 A HN 0.579 nan 8.150 nan 0.000 0.444 178 A N -0.095 122.717 122.820 -0.013 0.000 1.930 178 A HA -0.144 4.177 4.320 0.001 0.000 0.217 178 A C 2.129 179.667 177.584 -0.076 0.000 1.175 178 A CA 1.879 53.898 52.037 -0.029 0.000 0.627 178 A CB -0.434 18.559 19.000 -0.011 0.000 0.815 178 A HN 0.564 nan 8.150 nan 0.000 0.443 179 K N -0.235 120.086 120.400 -0.132 0.000 2.009 179 K HA -0.181 4.140 4.320 0.001 0.000 0.210 179 K C 2.227 178.718 176.600 -0.182 0.000 1.049 179 K CA 1.489 57.672 56.287 -0.174 0.000 0.929 179 K CB -0.274 32.063 32.500 -0.271 0.000 0.714 179 K HN 0.413 nan 8.250 nan 0.000 0.440 180 R N -0.152 120.202 120.500 -0.243 0.000 2.096 180 R HA -0.090 4.250 4.340 0.001 0.000 0.235 180 R C 2.268 178.518 176.300 -0.083 0.000 1.127 180 R CA 1.222 57.220 56.100 -0.171 0.000 0.968 180 R CB -0.309 29.897 30.300 -0.157 0.000 0.861 180 R HN 0.291 nan 8.270 nan 0.000 0.440 181 A N 0.806 123.590 122.820 -0.061 0.000 2.168 181 A HA -0.117 4.203 4.320 0.001 0.000 0.215 181 A C 0.692 178.256 177.584 -0.033 0.000 1.152 181 A CA 0.468 52.486 52.037 -0.031 0.000 0.716 181 A CB -0.621 18.371 19.000 -0.014 0.000 0.794 181 A HN 0.637 nan 8.150 nan 0.000 0.465 182 N N -2.186 116.485 118.700 -0.049 0.000 2.705 182 N HA -0.232 4.508 4.740 0.001 0.000 0.255 182 N C 0.566 176.058 175.510 -0.031 0.000 1.008 182 N CA 0.215 53.239 53.050 -0.043 0.000 0.742 182 N CB -0.667 37.798 38.487 -0.036 0.000 0.906 182 N HN 0.572 nan 8.380 nan 0.000 0.541 183 A N 0.818 123.619 122.820 -0.032 0.000 2.308 183 A HA 0.129 4.449 4.320 0.001 0.000 0.217 183 A C 0.836 178.402 177.584 -0.030 0.000 1.216 183 A CA 0.289 52.311 52.037 -0.026 0.000 0.864 183 A CB 0.258 19.244 19.000 -0.024 0.000 0.902 183 A HN 0.649 nan 8.150 nan 0.000 0.499 184 N N -0.231 118.449 118.700 -0.034 0.000 2.738 184 N HA -0.162 4.579 4.740 0.001 0.000 0.249 184 N C -0.087 175.399 175.510 -0.039 0.000 1.047 184 N CA 1.257 54.287 53.050 -0.035 0.000 0.707 184 N CB -0.903 37.567 38.487 -0.029 0.000 0.937 184 N HN 0.832 nan 8.380 nan 0.000 0.545 185 R N -0.159 120.316 120.500 -0.042 0.000 2.778 185 R HA 0.681 5.022 4.340 0.001 0.000 0.277 185 R C -0.823 175.451 176.300 -0.043 0.000 0.977 185 R CA -0.611 55.461 56.100 -0.047 0.000 0.950 185 R CB 1.652 31.922 30.300 -0.050 0.000 1.165 185 R HN -0.071 nan 8.270 nan 0.000 0.474 186 V N 2.996 122.884 119.914 -0.044 0.000 2.864 186 V HA 0.473 4.593 4.120 0.001 0.000 0.314 186 V C -0.559 175.518 176.094 -0.028 0.000 1.073 186 V CA -0.844 61.429 62.300 -0.046 0.000 0.956 186 V CB 2.129 33.913 31.823 -0.066 0.000 1.023 186 V HN 0.527 nan 8.190 nan 0.000 0.435 187 V N 4.319 124.215 119.914 -0.031 0.000 2.513 187 V HA 0.562 4.682 4.120 0.001 0.000 0.299 187 V C -0.339 175.729 176.094 -0.043 0.000 1.035 187 V CA -0.524 61.786 62.300 0.017 0.000 0.889 187 V CB 1.846 33.693 31.823 0.042 0.000 0.988 187 V HN 0.739 nan 8.190 nan 0.000 0.440 188 I N 4.023 124.590 120.570 -0.004 0.000 2.530 188 I HA 0.659 4.829 4.170 0.001 0.000 0.297 188 I C -0.961 175.134 176.117 -0.036 0.000 1.011 188 I CA -0.280 60.955 61.300 -0.109 0.000 1.107 188 I CB 1.514 39.398 38.000 -0.193 0.000 1.285 188 I HN 0.770 nan 8.210 nan 0.000 0.436 189 C N 7.539 126.802 119.300 -0.062 0.000 2.381 189 C HA 0.568 5.028 4.460 0.001 0.000 0.328 189 C C -0.982 174.157 174.990 0.248 0.000 1.190 189 C CA -0.419 58.703 59.018 0.175 0.000 1.369 189 C CB -0.089 27.792 27.740 0.235 0.000 2.029 189 C HN 0.727 nan 8.230 nan 0.000 0.448 190 Y N 5.524 126.009 120.300 0.307 0.000 2.352 190 Y HA 0.751 5.302 4.550 0.001 0.000 0.326 190 Y C 0.291 176.380 175.900 0.316 0.000 1.166 190 Y CA -0.164 58.073 58.100 0.228 0.000 1.182 190 Y CB 0.959 39.509 38.460 0.150 0.000 1.216 190 Y HN 0.730 nan 8.280 nan 0.000 0.474 191 F N -1.421 118.726 119.950 0.329 0.000 2.744 191 F HA 0.768 5.295 4.527 0.001 0.000 0.311 191 F C -0.364 175.527 175.800 0.151 0.000 1.144 191 F CA -1.677 56.419 58.000 0.161 0.000 0.938 191 F CB 0.502 39.575 39.000 0.122 0.000 1.292 191 F HN 0.619 nan 8.300 nan 0.000 0.444 192 G N 0.263 109.193 108.800 0.217 0.000 2.547 192 G HA2 0.419 4.379 3.960 0.001 0.000 0.291 192 G HA3 0.419 4.379 3.960 0.001 0.000 0.291 192 G C 0.358 175.402 174.900 0.239 0.000 1.211 192 G CA -0.061 45.131 45.100 0.154 0.000 0.950 192 G HN 0.945 nan 8.290 nan 0.000 0.504 193 E N -0.134 120.176 120.200 0.183 0.000 2.274 193 E HA -0.037 4.314 4.350 0.001 0.000 0.194 193 E C 2.023 178.759 176.600 0.226 0.000 0.996 193 E CA 1.323 57.859 56.400 0.226 0.000 0.840 193 E CB -0.829 29.021 29.700 0.250 0.000 0.772 193 E HN 0.472 nan 8.360 nan 0.000 0.491 194 G N 1.465 110.370 108.800 0.175 0.000 2.394 194 G HA2 -0.131 3.830 3.960 0.001 0.000 0.214 194 G HA3 -0.131 3.830 3.960 0.001 0.000 0.214 194 G C 1.831 176.799 174.900 0.113 0.000 1.176 194 G CA 1.457 46.632 45.100 0.126 0.000 0.786 194 G HN 0.484 nan 8.290 nan 0.000 0.533 195 A N 1.131 124.035 122.820 0.140 0.000 2.024 195 A HA 0.236 4.557 4.320 0.001 0.000 0.220 195 A C 2.670 180.260 177.584 0.011 0.000 1.164 195 A CA 2.068 54.160 52.037 0.090 0.000 0.643 195 A CB -0.593 18.489 19.000 0.137 0.000 0.806 195 A HN 0.827 nan 8.150 nan 0.000 0.451 196 A N -0.872 122.002 122.820 0.091 0.000 2.172 196 A HA 0.037 4.357 4.320 0.001 0.000 0.216 196 A C 2.193 179.715 177.584 -0.104 0.000 1.154 196 A CA 1.576 53.582 52.037 -0.051 0.000 0.701 196 A CB -0.523 18.580 19.000 0.172 0.000 0.789 196 A HN 0.408 nan 8.150 nan 0.000 0.465 197 S N 0.073 115.758 115.700 -0.025 0.000 2.489 197 S HA 0.012 4.483 4.470 0.001 0.000 0.228 197 S C 0.650 175.200 174.600 -0.082 0.000 0.995 197 S CA 0.029 58.210 58.200 -0.032 0.000 0.934 197 S CB -0.081 63.127 63.200 0.013 0.000 0.771 197 S HN 0.578 nan 8.310 nan 0.000 0.522 198 E N 0.659 120.794 120.200 -0.108 0.000 2.398 198 E HA 0.090 4.441 4.350 0.001 0.000 0.263 198 E C 1.407 177.913 176.600 -0.156 0.000 1.046 198 E CA 0.115 56.444 56.400 -0.120 0.000 0.908 198 E CB 0.491 30.119 29.700 -0.119 0.000 0.963 198 E HN 0.296 nan 8.360 nan 0.000 0.431 199 G N 2.691 111.419 108.800 -0.120 0.000 2.450 199 G HA2 -0.271 3.689 3.960 0.001 0.000 0.220 199 G HA3 -0.271 3.689 3.960 0.001 0.000 0.220 199 G C 0.937 175.753 174.900 -0.140 0.000 1.130 199 G CA 0.474 45.511 45.100 -0.104 0.000 0.760 199 G HN 0.404 nan 8.290 nan 0.000 0.557 200 D N 0.803 121.091 120.400 -0.186 0.000 2.218 200 D HA -0.008 4.632 4.640 0.001 0.000 0.204 200 D C 2.710 178.779 176.300 -0.386 0.000 0.976 200 D CA 1.005 54.854 54.000 -0.252 0.000 0.853 200 D CB -0.237 40.432 40.800 -0.219 0.000 0.939 200 D HN 0.335 nan 8.370 nan 0.000 0.481 201 A N 0.059 122.590 122.820 -0.481 0.000 1.898 201 A HA -0.209 4.112 4.320 0.001 0.000 0.216 201 A C 2.028 179.024 177.584 -0.979 0.000 1.181 201 A CA 1.711 53.221 52.037 -0.880 0.000 0.620 201 A CB -0.755 17.671 19.000 -0.957 0.000 0.819 201 A HN 0.309 nan 8.150 nan 0.000 0.442 202 H N 0.079 118.768 119.070 -0.636 0.000 2.389 202 H HA 0.076 4.633 4.556 0.001 0.000 0.299 202 H C 2.119 177.273 175.328 -0.290 0.000 1.081 202 H CA 1.721 57.534 56.048 -0.393 0.000 1.345 202 H CB -0.248 29.439 29.762 -0.124 0.000 1.393 202 H HN 0.377 nan 8.280 nan 0.000 0.520 203 A N 0.066 122.719 122.820 -0.279 0.000 1.845 203 A HA -0.078 4.243 4.320 0.001 0.000 0.215 203 A C 2.733 180.090 177.584 -0.379 0.000 1.195 203 A CA 1.660 53.498 52.037 -0.332 0.000 0.616 203 A CB -1.488 17.269 19.000 -0.405 0.000 0.832 203 A HN 0.602 nan 8.150 nan 0.000 0.443 204 G N -1.315 107.245 108.800 -0.399 0.000 2.421 204 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 204 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 204 G C 1.541 176.432 174.900 -0.014 0.000 1.171 204 G CA 0.973 45.954 45.100 -0.198 0.000 0.775 204 G HN 0.509 nan 8.290 nan 0.000 0.543 205 F N 0.696 120.251 119.950 -0.658 0.000 2.095 205 F HA -0.161 4.367 4.527 0.001 0.000 0.298 205 F C 2.823 178.348 175.800 -0.459 0.000 1.104 205 F CA 0.999 58.494 58.000 -0.841 0.000 1.232 205 F CB -0.101 37.999 39.000 -1.500 0.000 0.987 205 F HN 0.159 nan 8.300 nan 0.000 0.475 206 N N 0.452 119.044 118.700 -0.179 0.000 2.142 206 N HA -0.169 4.571 4.740 0.001 0.000 0.186 206 N C 1.584 177.211 175.510 0.195 0.000 1.023 206 N CA 1.351 54.457 53.050 0.093 0.000 0.852 206 N CB -0.490 38.045 38.487 0.081 0.000 0.998 206 N HN -0.010 nan 8.380 nan 0.000 0.424 207 F N 1.069 120.987 119.950 -0.054 0.000 2.134 207 F HA 0.022 4.549 4.527 0.001 0.000 0.299 207 F C 2.397 178.216 175.800 0.031 0.000 1.097 207 F CA 0.990 58.976 58.000 -0.023 0.000 1.264 207 F CB -1.080 37.894 39.000 -0.042 0.000 1.001 207 F HN 0.092 nan 8.300 nan 0.000 0.479 208 A N -0.240 122.755 122.820 0.293 0.000 1.940 208 A HA -0.075 4.246 4.320 0.001 0.000 0.219 208 A C 2.425 180.095 177.584 0.144 0.000 1.176 208 A CA 1.930 54.105 52.037 0.230 0.000 0.631 208 A CB -1.205 18.004 19.000 0.348 0.000 0.814 208 A HN 0.313 nan 8.150 nan 0.000 0.446 209 A N -0.529 122.367 122.820 0.125 0.000 1.874 209 A HA -0.018 4.302 4.320 0.001 0.000 0.214 209 A C 2.458 180.070 177.584 0.045 0.000 1.189 209 A CA 2.287 54.366 52.037 0.071 0.000 0.615 209 A CB -1.302 17.746 19.000 0.080 0.000 0.830 209 A HN 0.768 nan 8.150 nan 0.000 0.443 210 T N -1.737 112.834 114.554 0.028 0.000 2.915 210 T HA 0.036 4.386 4.350 0.001 0.000 0.269 210 T C 1.415 176.107 174.700 -0.013 0.000 1.071 210 T CA 1.404 63.492 62.100 -0.021 0.000 1.132 210 T CB -0.377 68.433 68.868 -0.096 0.000 0.878 210 T HN 0.243 nan 8.240 nan 0.000 0.479 211 L N 0.500 121.737 121.223 0.022 0.000 2.628 211 L HA 0.337 4.677 4.340 0.001 0.000 0.229 211 L C 0.103 177.078 176.870 0.176 0.000 1.137 211 L CA -0.162 54.733 54.840 0.091 0.000 0.909 211 L CB -0.639 41.455 42.059 0.059 0.000 1.137 211 L HN 0.297 nan 8.230 nan 0.000 0.470 212 E N 0.224 120.485 120.200 0.102 0.000 2.369 212 E HA -0.214 4.137 4.350 0.001 0.000 0.165 212 E C -0.647 176.000 176.600 0.079 0.000 1.622 212 E CA -0.077 56.367 56.400 0.073 0.000 0.660 212 E CB -1.263 28.467 29.700 0.050 0.000 1.085 212 E HN 0.376 nan 8.360 nan 0.000 0.346 213 C N 2.318 121.666 119.300 0.080 0.000 2.376 213 C HA 0.449 4.910 4.460 0.001 0.000 0.335 213 C C -1.764 173.227 174.990 0.003 0.000 1.229 213 C CA -1.516 57.535 59.018 0.057 0.000 1.867 213 C CB 0.976 28.771 27.740 0.092 0.000 2.319 213 C HN 0.351 nan 8.230 nan 0.000 0.515 214 P HA 0.336 nan 4.420 nan 0.000 0.247 214 P C -0.712 176.547 177.300 -0.069 0.000 1.756 214 P CA 0.569 63.656 63.100 -0.022 0.000 1.117 214 P CB 0.254 31.937 31.700 -0.028 0.000 1.869 215 I N 3.053 123.550 120.570 -0.121 0.000 2.769 215 I HA 0.445 4.615 4.170 0.001 0.000 0.298 215 I C -1.184 174.747 176.117 -0.309 0.000 1.128 215 I CA -1.803 59.339 61.300 -0.264 0.000 1.031 215 I CB 2.438 40.169 38.000 -0.448 0.000 1.235 215 I HN -0.017 nan 8.210 nan 0.000 0.423 216 I N 6.884 127.282 120.570 -0.286 0.000 2.362 216 I HA 0.314 4.485 4.170 0.001 0.000 0.289 216 I C -1.045 174.930 176.117 -0.237 0.000 0.994 216 I CA -0.421 60.770 61.300 -0.181 0.000 1.158 216 I CB 1.209 39.157 38.000 -0.087 0.000 1.315 216 I HN 0.372 nan 8.210 nan 0.000 0.451 217 F N 6.117 126.080 119.950 0.023 0.000 2.411 217 F HA 0.315 4.842 4.527 0.001 0.000 0.355 217 F C -0.110 175.694 175.800 0.006 0.000 1.117 217 F CA -0.413 57.663 58.000 0.127 0.000 1.139 217 F CB 0.840 39.894 39.000 0.092 0.000 1.120 217 F HN 0.331 nan 8.300 nan 0.000 0.493 218 F N 4.888 124.787 119.950 -0.086 0.000 2.366 218 F HA 0.408 4.936 4.527 0.001 0.000 0.366 218 F C -0.442 174.999 175.800 -0.598 0.000 1.096 218 F CA -0.967 56.841 58.000 -0.320 0.000 1.060 218 F CB 0.523 39.217 39.000 -0.511 0.000 1.282 218 F HN 0.469 nan 8.300 nan 0.000 0.450 219 C N 7.382 126.267 119.300 -0.691 0.000 2.285 219 C HA 0.545 5.005 4.460 0.001 0.000 0.335 219 C C 0.103 174.911 174.990 -0.304 0.000 1.267 219 C CA -0.694 57.871 59.018 -0.754 0.000 1.762 219 C CB -0.322 27.117 27.740 -0.501 0.000 2.365 219 C HN 0.853 nan 8.230 nan 0.000 0.527 220 R N 4.753 125.200 120.500 -0.089 0.000 2.205 220 R HA 0.255 4.596 4.340 0.001 0.000 0.342 220 R C -0.299 176.017 176.300 0.026 0.000 1.058 220 R CA -0.124 56.010 56.100 0.056 0.000 0.904 220 R CB 0.287 30.684 30.300 0.161 0.000 1.089 220 R HN 0.654 nan 8.270 nan 0.000 0.471 221 N N 3.209 121.915 118.700 0.010 0.000 2.546 221 N HA 0.021 4.762 4.740 0.001 0.000 0.238 221 N C -0.523 175.001 175.510 0.024 0.000 0.984 221 N CA -0.435 52.640 53.050 0.042 0.000 0.935 221 N CB 0.835 39.350 38.487 0.045 0.000 1.122 221 N HN 0.561 nan 8.380 nan 0.000 0.510 222 N N 2.719 121.429 118.700 0.018 0.000 2.234 222 N HA 0.170 4.911 4.740 0.001 0.000 0.227 222 N C 1.029 176.504 175.510 -0.059 0.000 1.151 222 N CA 0.160 53.178 53.050 -0.054 0.000 0.865 222 N CB 0.082 38.525 38.487 -0.072 0.000 1.066 222 N HN 0.597 nan 8.380 nan 0.000 0.515 223 G N -0.953 107.830 108.800 -0.028 0.000 2.245 223 G HA2 -0.304 3.657 3.960 0.001 0.000 0.264 223 G HA3 -0.304 3.657 3.960 0.001 0.000 0.264 223 G C -0.523 174.109 174.900 -0.446 0.000 0.985 223 G CA 0.767 45.772 45.100 -0.160 0.000 0.625 223 G HN 0.451 nan 8.290 nan 0.000 0.536 224 Y N -0.505 119.764 120.300 -0.052 0.000 2.562 224 Y HA 0.659 5.209 4.550 0.001 0.000 0.345 224 Y C 0.062 175.946 175.900 -0.027 0.000 1.045 224 Y CA -0.492 57.577 58.100 -0.051 0.000 1.028 224 Y CB 2.247 40.682 38.460 -0.041 0.000 1.297 224 Y HN 0.646 nan 8.280 nan 0.000 0.463 225 A N 3.776 126.652 122.820 0.094 0.000 2.483 225 A HA 0.745 5.066 4.320 0.001 0.000 0.308 225 A C 0.223 177.750 177.584 -0.094 0.000 1.291 225 A CA -0.385 51.676 52.037 0.040 0.000 0.774 225 A CB -0.389 18.623 19.000 0.021 0.000 1.134 225 A HN 0.866 nan 8.150 nan 0.000 0.471 226 I N 0.443 120.902 120.570 -0.186 0.000 4.904 226 I HA -0.459 3.712 4.170 0.001 0.000 0.038 226 I C 2.134 177.915 176.117 -0.560 0.000 0.635 226 I CA 2.151 63.212 61.300 -0.397 0.000 0.225 226 I CB -1.145 36.565 38.000 -0.483 0.000 0.329 226 I HN 0.826 nan 8.210 nan 0.000 0.150 227 S N -0.273 114.994 115.700 -0.721 0.000 2.535 227 S HA 0.138 4.609 4.470 0.001 0.000 0.214 227 S C 0.502 174.876 174.600 -0.377 0.000 0.980 227 S CA 0.346 57.836 58.200 -1.183 0.000 0.907 227 S CB -0.024 62.698 63.200 -0.797 0.000 0.790 227 S HN 0.543 nan 8.310 nan 0.000 0.510 228 T N 6.079 120.522 114.554 -0.184 0.000 2.737 228 T HA 0.384 4.734 4.350 0.001 0.000 0.296 228 T C -2.516 172.128 174.700 -0.093 0.000 0.922 228 T CA -1.156 60.888 62.100 -0.094 0.000 1.079 228 T CB 1.145 69.951 68.868 -0.105 0.000 0.892 228 T HN 0.329 nan 8.240 nan 0.000 0.514 229 P HA 0.138 nan 4.420 nan 0.000 0.276 229 P C 1.143 178.216 177.300 -0.378 0.000 1.252 229 P CA -0.423 62.415 63.100 -0.436 0.000 0.802 229 P CB 0.566 32.098 31.700 -0.280 0.000 1.035 230 T N -2.921 111.358 114.554 -0.457 0.000 2.977 230 T HA -0.136 4.215 4.350 0.001 0.000 0.271 230 T C 1.731 176.053 174.700 -0.630 0.000 1.105 230 T CA 1.507 63.261 62.100 -0.577 0.000 1.116 230 T CB -1.236 67.307 68.868 -0.541 0.000 0.878 230 T HN 0.508 nan 8.240 nan 0.000 0.509 231 S N 1.846 117.324 115.700 -0.370 0.000 2.447 231 S HA -0.070 4.400 4.470 0.001 0.000 0.233 231 S C 1.628 176.095 174.600 -0.222 0.000 1.006 231 S CA 0.724 58.769 58.200 -0.258 0.000 0.957 231 S CB -0.399 62.716 63.200 -0.143 0.000 0.773 231 S HN 0.734 nan 8.310 nan 0.000 0.507 232 E N -0.154 119.913 120.200 -0.221 0.000 2.481 232 E HA 0.155 4.505 4.350 0.001 0.000 0.198 232 E C 1.615 178.117 176.600 -0.162 0.000 1.027 232 E CA 0.009 56.317 56.400 -0.152 0.000 0.900 232 E CB 0.112 29.747 29.700 -0.109 0.000 0.993 232 E HN 0.441 nan 8.360 nan 0.000 0.482 233 Q N 0.088 119.724 119.800 -0.274 0.000 2.349 233 Q HA 0.034 4.374 4.340 0.001 0.000 0.209 233 Q C -0.535 175.424 176.000 -0.070 0.000 0.920 233 Q CA 0.689 56.375 55.803 -0.194 0.000 0.901 233 Q CB 0.439 29.039 28.738 -0.230 0.000 1.021 233 Q HN 0.271 nan 8.270 nan 0.000 0.519 234 Y N -4.914 115.372 120.300 -0.023 0.000 2.741 234 Y HA 0.624 5.175 4.550 0.001 0.000 0.339 234 Y C -0.308 175.583 175.900 -0.014 0.000 1.226 234 Y CA -1.203 56.887 58.100 -0.015 0.000 1.072 234 Y CB 0.377 38.836 38.460 -0.002 0.000 1.331 234 Y HN -0.363 nan 8.280 nan 0.000 0.453 235 R N 0.394 121.069 120.500 0.291 0.000 2.541 235 R HA 0.345 4.685 4.340 0.001 0.000 0.332 235 R C 0.412 176.820 176.300 0.181 0.000 0.951 235 R CA 0.258 56.466 56.100 0.179 0.000 1.136 235 R CB 1.244 31.587 30.300 0.071 0.000 1.449 235 R HN 1.014 nan 8.270 nan 0.000 0.531 236 G N 0.356 109.268 108.800 0.187 0.000 2.525 236 G HA2 0.002 3.963 3.960 0.001 0.000 0.287 236 G HA3 0.002 3.963 3.960 0.001 0.000 0.287 236 G C -0.572 174.364 174.900 0.059 0.000 1.350 236 G CA -0.244 44.898 45.100 0.070 0.000 1.039 236 G HN -0.008 nan 8.290 nan 0.000 0.513 237 D N -0.099 120.300 120.400 -0.003 0.000 2.608 237 D HA 0.422 5.062 4.640 0.001 0.000 0.224 237 D C 1.290 177.525 176.300 -0.108 0.000 1.123 237 D CA 1.129 55.125 54.000 -0.006 0.000 1.030 237 D CB -0.766 40.035 40.800 0.002 0.000 1.093 237 D HN 0.867 nan 8.370 nan 0.000 0.497 238 G N 2.309 110.953 108.800 -0.259 0.000 2.601 238 G HA2 -0.304 3.657 3.960 0.001 0.000 0.261 238 G HA3 -0.304 3.657 3.960 0.001 0.000 0.261 238 G C 0.790 175.371 174.900 -0.531 0.000 1.289 238 G CA -0.020 44.746 45.100 -0.557 0.000 0.920 238 G HN 0.344 nan 8.290 nan 0.000 0.571 239 I N 0.940 121.321 120.570 -0.315 0.000 2.703 239 I HA 0.123 4.293 4.170 0.001 0.000 0.259 239 I C 3.302 179.401 176.117 -0.030 0.000 1.151 239 I CA 1.866 63.097 61.300 -0.117 0.000 1.470 239 I CB -1.857 36.164 38.000 0.034 0.000 1.112 239 I HN 0.822 nan 8.210 nan 0.000 0.437 240 A N 1.248 124.032 122.820 -0.059 0.000 1.917 240 A HA -0.200 4.121 4.320 0.001 0.000 0.219 240 A C 2.428 179.996 177.584 -0.028 0.000 1.182 240 A CA 2.173 54.182 52.037 -0.046 0.000 0.633 240 A CB -0.837 18.133 19.000 -0.050 0.000 0.819 240 A HN 0.392 nan 8.150 nan 0.000 0.448 241 A N -0.785 122.014 122.820 -0.035 0.000 2.172 241 A HA -0.045 4.276 4.320 0.001 0.000 0.216 241 A C 2.094 179.682 177.584 0.006 0.000 1.154 241 A CA 1.102 53.126 52.037 -0.020 0.000 0.701 241 A CB -0.380 18.603 19.000 -0.028 0.000 0.789 241 A HN 0.598 nan 8.150 nan 0.000 0.465 242 R N -0.857 119.671 120.500 0.047 0.000 2.161 242 R HA 0.010 4.350 4.340 0.001 0.000 0.213 242 R C 2.337 178.772 176.300 0.225 0.000 1.055 242 R CA 0.686 56.871 56.100 0.142 0.000 0.996 242 R CB -0.397 30.070 30.300 0.277 0.000 0.901 242 R HN 0.478 nan 8.270 nan 0.000 0.456 243 G N 2.564 111.441 108.800 0.128 0.000 2.491 243 G HA2 -0.207 3.753 3.960 0.001 0.000 0.218 243 G HA3 -0.207 3.753 3.960 0.001 0.000 0.218 243 G C -0.915 174.029 174.900 0.074 0.000 1.180 243 G CA 0.617 45.757 45.100 0.067 0.000 0.774 243 G HN 0.246 nan 8.290 nan 0.000 0.562 244 P HA -0.030 nan 4.420 nan 0.000 0.218 244 P C 2.054 179.345 177.300 -0.016 0.000 1.148 244 P CA 1.609 64.701 63.100 -0.013 0.000 0.822 244 P CB -0.398 31.286 31.700 -0.027 0.000 0.784 245 G N -1.810 106.965 108.800 -0.042 0.000 2.470 245 G HA2 -0.239 3.722 3.960 0.001 0.000 0.220 245 G HA3 -0.239 3.722 3.960 0.001 0.000 0.220 245 G C 0.823 175.600 174.900 -0.206 0.000 1.121 245 G CA 0.481 45.493 45.100 -0.147 0.000 0.766 245 G HN 0.303 nan 8.290 nan 0.000 0.553 246 Y N -0.205 120.098 120.300 0.004 0.000 2.457 246 Y HA 0.342 4.893 4.550 0.001 0.000 0.263 246 Y C 2.005 177.888 175.900 -0.029 0.000 1.164 246 Y CA 0.072 58.174 58.100 0.003 0.000 1.274 246 Y CB 0.577 39.056 38.460 0.031 0.000 1.097 246 Y HN 0.245 nan 8.280 nan 0.000 0.523 247 G N 1.101 109.942 108.800 0.068 0.000 2.137 247 G HA2 -0.287 3.674 3.960 0.001 0.000 0.237 247 G HA3 -0.287 3.674 3.960 0.001 0.000 0.237 247 G C -0.123 174.755 174.900 -0.036 0.000 1.002 247 G CA -0.077 45.026 45.100 0.005 0.000 0.702 247 G HN 0.312 nan 8.290 nan 0.000 0.515 248 I N 1.619 122.169 120.570 -0.034 0.000 2.336 248 I HA 0.338 4.508 4.170 0.001 0.000 0.292 248 I C 0.953 176.945 176.117 -0.209 0.000 0.991 248 I CA -1.052 60.166 61.300 -0.137 0.000 1.227 248 I CB 1.149 39.073 38.000 -0.127 0.000 1.366 248 I HN -0.036 nan 8.210 nan 0.000 0.466 249 M N 5.030 124.396 119.600 -0.390 0.000 2.327 249 M HA 0.114 4.595 4.480 0.001 0.000 0.353 249 M C -0.065 176.087 176.300 -0.247 0.000 1.539 249 M CA 0.842 55.903 55.300 -0.398 0.000 1.039 249 M CB -0.229 31.866 32.600 -0.842 0.000 1.967 249 M HN 0.517 nan 8.290 nan 0.000 0.459 250 S N 4.029 119.662 115.700 -0.111 0.000 2.599 250 S HA 0.868 5.338 4.470 0.001 0.000 0.287 250 S C -0.659 173.922 174.600 -0.032 0.000 1.105 250 S CA -0.803 57.359 58.200 -0.063 0.000 0.899 250 S CB 2.894 66.051 63.200 -0.071 0.000 1.100 250 S HN 0.740 nan 8.310 nan 0.000 0.482 251 I N 0.883 121.430 120.570 -0.039 0.000 2.908 251 I HA 0.504 4.675 4.170 0.001 0.000 0.300 251 I C -1.509 174.576 176.117 -0.054 0.000 1.385 251 I CA -0.678 60.598 61.300 -0.041 0.000 1.004 251 I CB 2.025 39.997 38.000 -0.046 0.000 1.309 251 I HN 0.623 nan 8.210 nan 0.000 0.449 252 R N 5.542 126.029 120.500 -0.021 0.000 2.562 252 R HA 0.801 5.141 4.340 0.001 0.000 0.298 252 R C -1.659 174.671 176.300 0.049 0.000 0.961 252 R CA -0.507 55.583 56.100 -0.015 0.000 0.881 252 R CB 1.859 32.161 30.300 0.004 0.000 1.159 252 R HN 0.482 nan 8.270 nan 0.000 0.450 253 V N -0.150 119.784 119.914 0.032 0.000 3.102 253 V HA 0.445 4.566 4.120 0.001 0.000 0.312 253 V C -0.764 175.373 176.094 0.072 0.000 1.135 253 V CA -1.087 61.282 62.300 0.113 0.000 1.022 253 V CB 1.922 33.835 31.823 0.151 0.000 1.056 253 V HN 0.776 nan 8.190 nan 0.000 0.436 254 D N 1.870 122.314 120.400 0.073 0.000 2.344 254 D HA 0.294 4.934 4.640 0.001 0.000 0.253 254 D C 1.286 177.627 176.300 0.068 0.000 1.255 254 D CA 0.810 54.852 54.000 0.069 0.000 0.894 254 D CB 1.188 42.015 40.800 0.045 0.000 1.067 254 D HN 0.920 nan 8.370 nan 0.000 0.492 255 G N 3.773 112.617 108.800 0.073 0.000 2.559 255 G HA2 -0.224 3.737 3.960 0.001 0.000 0.216 255 G HA3 -0.224 3.737 3.960 0.001 0.000 0.216 255 G C 1.163 176.103 174.900 0.066 0.000 1.126 255 G CA -0.030 45.117 45.100 0.079 0.000 0.778 255 G HN 0.440 nan 8.290 nan 0.000 0.543 256 N N 0.685 119.430 118.700 0.075 0.000 2.322 256 N HA 0.054 4.794 4.740 0.001 0.000 0.194 256 N C -0.516 175.013 175.510 0.031 0.000 1.126 256 N CA 0.145 53.233 53.050 0.064 0.000 0.845 256 N CB 0.599 39.163 38.487 0.127 0.000 0.976 256 N HN 0.187 nan 8.380 nan 0.000 0.475 257 D N 0.865 121.272 120.400 0.012 0.000 2.464 257 D HA 0.053 4.693 4.640 0.001 0.000 0.243 257 D C 1.474 177.729 176.300 -0.074 0.000 1.104 257 D CA -0.485 53.489 54.000 -0.044 0.000 0.883 257 D CB 1.172 41.953 40.800 -0.031 0.000 1.050 257 D HN -0.093 nan 8.370 nan 0.000 0.524 258 V N 2.180 121.979 119.914 -0.192 0.000 2.453 258 V HA -0.187 3.933 4.120 0.001 0.000 0.252 258 V C 1.817 177.845 176.094 -0.109 0.000 1.068 258 V CA 1.248 63.427 62.300 -0.201 0.000 1.070 258 V CB -1.215 30.405 31.823 -0.338 0.000 0.664 258 V HN 0.420 nan 8.190 nan 0.000 0.461 259 F N 1.008 120.943 119.950 -0.025 0.000 2.293 259 F HA 0.227 4.755 4.527 0.001 0.000 0.297 259 F C 2.746 178.583 175.800 0.061 0.000 1.089 259 F CA 0.805 58.796 58.000 -0.014 0.000 1.377 259 F CB -0.395 38.515 39.000 -0.150 0.000 1.051 259 F HN 0.255 nan 8.300 nan 0.000 0.511 260 A N 0.098 123.001 122.820 0.139 0.000 1.898 260 A HA -0.109 4.211 4.320 0.001 0.000 0.216 260 A C 2.262 179.999 177.584 0.256 0.000 1.181 260 A CA 1.593 53.672 52.037 0.070 0.000 0.620 260 A CB -1.100 17.819 19.000 -0.135 0.000 0.819 260 A HN 0.151 nan 8.150 nan 0.000 0.442 261 V N -1.326 118.709 119.914 0.202 0.000 2.295 261 V HA -0.282 3.838 4.120 0.001 0.000 0.246 261 V C 2.352 178.584 176.094 0.231 0.000 1.049 261 V CA 2.141 64.582 62.300 0.234 0.000 1.024 261 V CB -1.019 30.933 31.823 0.214 0.000 0.648 261 V HN 0.722 nan 8.190 nan 0.000 0.447 262 Y N 1.822 122.200 120.300 0.129 0.000 2.145 262 Y HA -0.259 4.292 4.550 0.001 0.000 0.286 262 Y C 2.528 178.497 175.900 0.114 0.000 1.145 262 Y CA 2.188 60.352 58.100 0.107 0.000 1.148 262 Y CB -0.339 38.203 38.460 0.137 0.000 0.981 262 Y HN 0.287 nan 8.280 nan 0.000 0.507 263 N N 0.513 119.357 118.700 0.241 0.000 2.120 263 N HA -0.184 4.557 4.740 0.001 0.000 0.188 263 N C 1.974 177.486 175.510 0.004 0.000 1.024 263 N CA 1.610 54.743 53.050 0.139 0.000 0.852 263 N CB -0.875 37.812 38.487 0.333 0.000 1.003 263 N HN 0.544 nan 8.380 nan 0.000 0.424 264 A N 0.152 123.022 122.820 0.083 0.000 1.902 264 A HA -0.100 4.220 4.320 0.001 0.000 0.217 264 A C 2.326 179.866 177.584 -0.074 0.000 1.181 264 A CA 1.965 53.994 52.037 -0.012 0.000 0.623 264 A CB -1.008 18.027 19.000 0.058 0.000 0.818 264 A HN 0.327 nan 8.150 nan 0.000 0.443 265 T N -0.441 114.081 114.554 -0.054 0.000 2.777 265 T HA -0.107 4.244 4.350 0.001 0.000 0.266 265 T C 1.968 176.533 174.700 -0.225 0.000 1.040 265 T CA 1.532 63.577 62.100 -0.092 0.000 1.141 265 T CB -0.143 68.700 68.868 -0.042 0.000 0.868 265 T HN 0.597 nan 8.240 nan 0.000 0.444 266 K N 0.931 121.125 120.400 -0.343 0.000 2.026 266 K HA -0.180 4.141 4.320 0.001 0.000 0.208 266 K C 2.367 178.811 176.600 -0.261 0.000 1.048 266 K CA 1.620 57.691 56.287 -0.359 0.000 0.929 266 K CB -0.076 32.126 32.500 -0.497 0.000 0.713 266 K HN 0.138 nan 8.250 nan 0.000 0.439 267 E N 0.471 120.526 120.200 -0.241 0.000 2.106 267 E HA -0.109 4.241 4.350 0.001 0.000 0.192 267 E C 1.587 177.936 176.600 -0.418 0.000 0.984 267 E CA 1.475 57.723 56.400 -0.253 0.000 0.806 267 E CB -0.197 29.384 29.700 -0.199 0.000 0.750 267 E HN 0.402 nan 8.360 nan 0.000 0.458 268 A N 0.941 123.491 122.820 -0.450 0.000 1.898 268 A HA -0.161 4.160 4.320 0.001 0.000 0.216 268 A C 2.299 179.506 177.584 -0.628 0.000 1.181 268 A CA 1.626 53.206 52.037 -0.761 0.000 0.620 268 A CB -0.595 18.190 19.000 -0.358 0.000 0.819 268 A HN 0.250 nan 8.150 nan 0.000 0.442 269 R N -0.381 119.909 120.500 -0.350 0.000 2.073 269 R HA -0.151 4.189 4.340 0.001 0.000 0.234 269 R C 2.450 178.608 176.300 -0.236 0.000 1.134 269 R CA 1.645 57.599 56.100 -0.243 0.000 0.952 269 R CB -0.350 29.848 30.300 -0.170 0.000 0.850 269 R HN 0.556 nan 8.270 nan 0.000 0.433 270 R N 0.410 120.764 120.500 -0.243 0.000 2.083 270 R HA -0.145 4.196 4.340 0.001 0.000 0.237 270 R C 2.304 178.489 176.300 -0.192 0.000 1.137 270 R CA 1.902 57.893 56.100 -0.182 0.000 0.951 270 R CB -0.099 30.106 30.300 -0.159 0.000 0.851 270 R HN 0.255 nan 8.270 nan 0.000 0.434 271 R N -0.383 119.927 120.500 -0.317 0.000 2.090 271 R HA 0.012 4.353 4.340 0.001 0.000 0.228 271 R C 2.352 178.601 176.300 -0.084 0.000 1.110 271 R CA 1.013 56.979 56.100 -0.222 0.000 0.973 271 R CB -0.237 29.880 30.300 -0.305 0.000 0.869 271 R HN 0.254 nan 8.270 nan 0.000 0.440 272 A N 1.024 123.720 122.820 -0.207 0.000 1.902 272 A HA -0.126 4.194 4.320 0.001 0.000 0.217 272 A C 2.349 179.938 177.584 0.009 0.000 1.181 272 A CA 1.603 53.674 52.037 0.057 0.000 0.623 272 A CB -0.525 18.488 19.000 0.021 0.000 0.818 272 A HN 0.119 nan 8.150 nan 0.000 0.443 273 V N -0.402 119.481 119.914 -0.051 0.000 2.307 273 V HA -0.174 3.947 4.120 0.001 0.000 0.245 273 V C 2.943 179.021 176.094 -0.026 0.000 1.045 273 V CA 1.848 64.123 62.300 -0.042 0.000 1.024 273 V CB -1.561 30.229 31.823 -0.055 0.000 0.651 273 V HN 0.566 nan 8.190 nan 0.000 0.449 274 A N 0.128 122.932 122.820 -0.026 0.000 1.898 274 A HA -0.171 4.149 4.320 0.001 0.000 0.216 274 A C 2.103 179.690 177.584 0.005 0.000 1.181 274 A CA 1.780 53.809 52.037 -0.014 0.000 0.620 274 A CB -0.364 18.625 19.000 -0.018 0.000 0.819 274 A HN 0.641 nan 8.150 nan 0.000 0.442 275 E N -0.604 119.615 120.200 0.032 0.000 2.481 275 E HA 0.061 4.412 4.350 0.001 0.000 0.198 275 E C -0.514 176.111 176.600 0.042 0.000 1.027 275 E CA -0.243 56.185 56.400 0.047 0.000 0.900 275 E CB 0.172 29.926 29.700 0.090 0.000 0.993 275 E HN 0.438 nan 8.360 nan 0.000 0.482 276 N N 2.582 121.303 118.700 0.035 0.000 2.688 276 N HA -0.194 4.546 4.740 0.001 0.000 0.258 276 N C -0.997 174.536 175.510 0.038 0.000 1.016 276 N CA 1.246 54.308 53.050 0.021 0.000 0.747 276 N CB -1.159 37.324 38.487 -0.005 0.000 0.895 276 N HN 0.523 nan 8.380 nan 0.000 0.543 277 Q N -1.346 118.499 119.800 0.076 0.000 2.379 277 Q HA 0.664 5.005 4.340 0.001 0.000 0.278 277 Q C -3.262 172.774 176.000 0.059 0.000 1.068 277 Q CA -1.644 54.181 55.803 0.036 0.000 0.816 277 Q CB 3.479 32.210 28.738 -0.012 0.000 1.387 277 Q HN -0.067 nan 8.270 nan 0.000 0.413 278 P HA 0.325 nan 4.420 nan 0.000 0.276 278 P C -1.263 175.920 177.300 -0.194 0.000 1.244 278 P CA -0.196 62.876 63.100 -0.047 0.000 0.801 278 P CB 0.599 32.295 31.700 -0.007 0.000 1.006 279 F N 0.522 120.416 119.950 -0.094 0.000 2.576 279 F HA 0.462 4.990 4.527 0.001 0.000 0.313 279 F C -0.141 175.634 175.800 -0.042 0.000 1.078 279 F CA -0.935 57.024 58.000 -0.068 0.000 0.921 279 F CB 1.901 40.849 39.000 -0.086 0.000 1.232 279 F HN 0.060 nan 8.300 nan 0.000 0.459 280 L N 4.439 125.695 121.223 0.054 0.000 2.349 280 L HA 0.699 5.039 4.340 0.001 0.000 0.278 280 L C -1.368 175.469 176.870 -0.054 0.000 0.996 280 L CA -0.327 54.511 54.840 -0.004 0.000 0.825 280 L CB 1.025 42.995 42.059 -0.149 0.000 1.243 280 L HN 0.486 nan 8.230 nan 0.000 0.412 281 I N 4.415 124.898 120.570 -0.145 0.000 2.389 281 I HA 0.398 4.569 4.170 0.001 0.000 0.288 281 I C -0.441 175.391 176.117 -0.475 0.000 0.999 281 I CA -0.447 60.673 61.300 -0.300 0.000 1.129 281 I CB 1.886 39.630 38.000 -0.425 0.000 1.288 281 I HN 0.630 nan 8.210 nan 0.000 0.444 282 E N 6.052 126.051 120.200 -0.335 0.000 2.092 282 E HA 0.613 4.964 4.350 0.001 0.000 0.271 282 E C -0.986 175.444 176.600 -0.284 0.000 0.919 282 E CA -0.726 55.492 56.400 -0.304 0.000 0.760 282 E CB 1.356 30.966 29.700 -0.150 0.000 1.106 282 E HN 0.710 nan 8.360 nan 0.000 0.408 283 A N 6.328 128.935 122.820 -0.354 0.000 2.252 283 A HA 0.396 4.716 4.320 0.001 0.000 0.309 283 A C -0.214 177.340 177.584 -0.049 0.000 1.285 283 A CA -0.728 51.206 52.037 -0.172 0.000 0.900 283 A CB 0.356 19.294 19.000 -0.104 0.000 1.157 283 A HN 0.627 nan 8.150 nan 0.000 0.536 284 M N 2.498 122.095 119.600 -0.005 0.000 2.188 284 M HA 0.367 4.848 4.480 0.001 0.000 0.354 284 M C 0.537 176.849 176.300 0.021 0.000 1.342 284 M CA 0.556 55.870 55.300 0.023 0.000 1.117 284 M CB 0.019 32.657 32.600 0.063 0.000 1.670 284 M HN 0.780 nan 8.290 nan 0.000 0.466 285 T N 1.991 116.529 114.554 -0.027 0.000 2.598 285 T HA 0.651 5.001 4.350 0.001 0.000 0.289 285 T C -2.154 172.412 174.700 -0.224 0.000 1.056 285 T CA -0.368 61.683 62.100 -0.081 0.000 1.088 285 T CB 1.416 70.274 68.868 -0.017 0.000 1.519 285 T HN 0.547 nan 8.240 nan 0.000 0.488 286 Y N 1.182 121.237 120.300 -0.409 0.000 2.362 286 Y HA 0.545 5.096 4.550 0.001 0.000 0.326 286 Y C -0.357 175.415 175.900 -0.213 0.000 1.083 286 Y CA -0.829 56.960 58.100 -0.519 0.000 1.073 286 Y CB 1.294 38.954 38.460 -1.333 0.000 1.211 286 Y HN 0.577 nan 8.280 nan 0.000 0.433 287 R N 6.739 126.853 120.500 -0.644 0.000 2.357 287 R HA 0.216 4.557 4.340 0.001 0.000 0.330 287 R C 0.449 176.585 176.300 -0.273 0.000 1.102 287 R CA 0.412 56.324 56.100 -0.313 0.000 0.974 287 R CB -0.046 30.132 30.300 -0.203 0.000 1.002 287 R HN 1.002 nan 8.270 nan 0.000 0.463 288 I N 2.384 122.969 120.570 0.026 0.000 2.286 288 I HA -0.086 4.084 4.170 0.001 0.000 0.245 288 I C 1.553 177.724 176.117 0.090 0.000 1.104 288 I CA 1.043 62.453 61.300 0.183 0.000 1.397 288 I CB -0.161 37.980 38.000 0.235 0.000 1.072 288 I HN 0.623 nan 8.210 nan 0.000 0.417 289 G N -0.659 108.216 108.800 0.126 0.000 2.557 289 G HA2 0.202 4.162 3.960 0.001 0.000 0.292 289 G HA3 0.202 4.162 3.960 0.001 0.000 0.292 289 G C -0.299 174.548 174.900 -0.088 0.000 1.237 289 G CA -0.443 44.690 45.100 0.056 0.000 0.978 289 G HN 0.117 nan 8.290 nan 0.000 0.498 290 H N -1.182 117.896 119.070 0.014 0.000 2.801 290 H HA 0.000 4.557 4.556 0.001 0.000 0.377 290 H C 1.349 176.702 175.328 0.041 0.000 1.304 290 H CA 0.692 56.765 56.048 0.041 0.000 1.451 290 H CB 0.730 30.539 29.762 0.079 0.000 1.474 290 H HN 0.772 nan 8.280 nan 0.000 0.620 291 H N 0.838 120.020 119.070 0.187 0.000 2.321 291 H HA -0.109 4.448 4.556 0.001 0.000 0.300 291 H C 0.324 175.643 175.328 -0.016 0.000 1.087 291 H CA 1.601 57.700 56.048 0.085 0.000 1.319 291 H CB 0.384 30.213 29.762 0.112 0.000 1.379 291 H HN 0.530 nan 8.280 nan 0.000 0.501 296 D N 2.706 123.060 120.400 -0.076 0.000 2.456 296 D HA 0.195 4.836 4.640 0.001 0.000 0.219 296 D C 1.032 177.272 176.300 -0.101 0.000 1.126 296 D CA -0.086 53.792 54.000 -0.203 0.000 0.890 296 D CB 1.176 41.911 40.800 -0.108 0.000 1.025 296 D HN 0.229 nan 8.370 nan 0.000 0.511 297 S N 2.791 118.551 115.700 0.099 0.000 2.380 297 S HA -0.186 4.285 4.470 0.001 0.000 0.229 297 S C 1.169 175.393 174.600 -0.626 0.000 1.043 297 S CA 1.487 59.534 58.200 -0.255 0.000 1.038 297 S CB -0.231 63.026 63.200 0.095 0.000 0.872 297 S HN 0.644 nan 8.310 nan 0.000 0.456 309 W N 3.098 124.234 121.300 -0.275 0.000 3.405 309 W HA 0.307 4.967 4.660 0.001 0.000 0.300 309 W C 1.037 177.516 176.519 -0.066 0.000 1.286 309 W CA 0.641 57.823 57.345 -0.272 0.000 1.762 309 W CB 0.294 29.696 29.460 -0.097 0.000 1.087 309 W HN 0.121 nan 8.180 nan 0.000 0.703 310 D N -0.814 119.646 120.400 0.101 0.000 2.454 310 D HA 0.047 4.687 4.640 0.001 0.000 0.219 310 D C 1.337 177.655 176.300 0.031 0.000 1.081 310 D CA 0.566 54.651 54.000 0.141 0.000 0.867 310 D CB 0.520 41.379 40.800 0.098 0.000 1.054 310 D HN 0.236 nan 8.370 nan 0.000 0.500 311 K N 0.035 120.407 120.400 -0.047 0.000 2.438 311 K HA 0.246 4.567 4.320 0.001 0.000 0.206 311 K C 1.136 177.672 176.600 -0.105 0.000 1.081 311 K CA 0.088 56.343 56.287 -0.053 0.000 1.053 311 K CB 1.403 33.881 32.500 -0.037 0.000 0.908 311 K HN -0.076 nan 8.250 nan 0.000 0.556 312 Q N -0.290 119.368 119.800 -0.237 0.000 2.167 312 Q HA 0.051 4.392 4.340 0.001 0.000 0.251 312 Q C -0.782 175.028 176.000 -0.316 0.000 0.768 312 Q CA 0.242 55.855 55.803 -0.317 0.000 0.944 312 Q CB 1.199 29.627 28.738 -0.517 0.000 1.179 312 Q HN -0.002 nan 8.270 nan 0.000 0.478 313 D N 0.532 120.760 120.400 -0.287 0.000 2.934 313 D HA 0.066 4.707 4.640 0.001 0.000 0.249 313 D C -1.696 174.687 176.300 0.139 0.000 1.293 313 D CA -0.137 53.806 54.000 -0.095 0.000 0.812 313 D CB 0.285 40.939 40.800 -0.244 0.000 1.439 313 D HN 0.058 nan 8.370 nan 0.000 0.555 314 H N 2.373 121.484 119.070 0.068 0.000 2.489 314 H HA 0.348 4.905 4.556 0.001 0.000 0.343 314 H C -1.822 173.561 175.328 0.092 0.000 1.086 314 H CA -2.016 54.096 56.048 0.107 0.000 1.198 314 H CB 2.392 32.197 29.762 0.071 0.000 1.490 314 H HN 0.068 nan 8.280 nan 0.000 0.504 315 P HA -0.177 nan 4.420 nan 0.000 0.216 315 P C 1.674 179.119 177.300 0.243 0.000 1.153 315 P CA 1.174 64.344 63.100 0.118 0.000 0.858 315 P CB 0.708 32.414 31.700 0.011 0.000 0.789 316 I N -0.018 120.851 120.570 0.500 0.000 2.179 316 I HA -0.220 3.951 4.170 0.001 0.000 0.242 316 I C 2.893 179.128 176.117 0.197 0.000 1.088 316 I CA 1.848 63.321 61.300 0.288 0.000 1.357 316 I CB -0.824 37.270 38.000 0.158 0.000 1.051 316 I HN 0.066 nan 8.210 nan 0.000 0.409 317 S N 0.858 116.639 115.700 0.134 0.000 2.370 317 S HA -0.223 4.248 4.470 0.001 0.000 0.226 317 S C 2.195 176.803 174.600 0.014 0.000 1.033 317 S CA 1.498 59.701 58.200 0.006 0.000 1.011 317 S CB -0.204 63.028 63.200 0.054 0.000 0.852 317 S HN 0.315 nan 8.310 nan 0.000 0.457 318 R N -0.057 120.530 120.500 0.145 0.000 2.081 318 R HA -0.002 4.338 4.340 0.001 0.000 0.235 318 R C 2.352 178.716 176.300 0.106 0.000 1.131 318 R CA 1.462 57.664 56.100 0.169 0.000 0.960 318 R CB -0.608 29.761 30.300 0.116 0.000 0.856 318 R HN 0.385 nan 8.270 nan 0.000 0.436 319 L N 1.281 122.531 121.223 0.046 0.000 2.046 319 L HA -0.137 4.204 4.340 0.001 0.000 0.208 319 L C 2.320 179.178 176.870 -0.020 0.000 1.077 319 L CA 1.713 56.559 54.840 0.010 0.000 0.747 319 L CB -0.479 41.598 42.059 0.030 0.000 0.896 319 L HN 0.017 nan 8.230 nan 0.000 0.432 320 R N -1.697 118.737 120.500 -0.109 0.000 2.081 320 R HA -0.191 4.149 4.340 0.001 0.000 0.235 320 R C 2.365 178.548 176.300 -0.195 0.000 1.131 320 R CA 1.533 57.430 56.100 -0.337 0.000 0.960 320 R CB -0.303 29.838 30.300 -0.264 0.000 0.856 320 R HN 0.527 nan 8.270 nan 0.000 0.436 321 H N -1.099 117.983 119.070 0.020 0.000 2.387 321 H HA -0.183 4.373 4.556 0.001 0.000 0.299 321 H C 1.749 177.086 175.328 0.015 0.000 1.090 321 H CA 1.653 57.715 56.048 0.023 0.000 1.332 321 H CB -0.554 29.232 29.762 0.039 0.000 1.386 321 H HN 0.330 nan 8.280 nan 0.000 0.516 322 Y N 1.646 121.985 120.300 0.065 0.000 2.145 322 Y HA -0.210 4.341 4.550 0.001 0.000 0.286 322 Y C 2.517 178.383 175.900 -0.056 0.000 1.145 322 Y CA 1.184 59.300 58.100 0.027 0.000 1.148 322 Y CB -0.665 37.855 38.460 0.100 0.000 0.981 322 Y HN 0.010 nan 8.280 nan 0.000 0.507 323 L N -0.466 120.707 121.223 -0.083 0.000 2.013 323 L HA -0.300 4.040 4.340 0.001 0.000 0.212 323 L C 2.519 179.309 176.870 -0.134 0.000 1.073 323 L CA 1.682 56.461 54.840 -0.101 0.000 0.753 323 L CB -0.888 41.129 42.059 -0.069 0.000 0.890 323 L HN 0.307 nan 8.230 nan 0.000 0.432 324 L N -0.226 120.964 121.223 -0.056 0.000 2.012 324 L HA -0.226 4.114 4.340 0.001 0.000 0.210 324 L C 2.872 179.665 176.870 -0.129 0.000 1.073 324 L CA 1.700 56.529 54.840 -0.020 0.000 0.748 324 L CB -0.768 41.320 42.059 0.048 0.000 0.891 324 L HN 0.416 nan 8.230 nan 0.000 0.431 325 S N -1.155 114.417 115.700 -0.212 0.000 2.442 325 S HA -0.170 4.301 4.470 0.001 0.000 0.236 325 S C 1.782 176.142 174.600 -0.399 0.000 1.007 325 S CA 0.761 58.807 58.200 -0.258 0.000 0.965 325 S CB -0.177 62.877 63.200 -0.243 0.000 0.773 325 S HN 0.428 nan 8.310 nan 0.000 0.504 326 Q N 0.484 119.899 119.800 -0.641 0.000 2.356 326 Q HA 0.287 4.627 4.340 0.001 0.000 0.205 326 Q C 1.406 177.098 176.000 -0.513 0.000 0.901 326 Q CA 0.650 55.925 55.803 -0.880 0.000 0.938 326 Q CB 0.015 27.547 28.738 -2.011 0.000 1.081 326 Q HN 0.788 nan 8.270 nan 0.000 0.517 327 G N 0.428 109.094 108.800 -0.224 0.000 2.160 327 G HA2 -0.193 3.768 3.960 0.001 0.000 0.244 327 G HA3 -0.193 3.768 3.960 0.001 0.000 0.244 327 G C 0.070 175.134 174.900 0.273 0.000 1.022 327 G CA 0.287 45.401 45.100 0.024 0.000 0.741 327 G HN 0.293 nan 8.290 nan 0.000 0.508 328 W N -0.850 120.462 121.300 0.020 0.000 3.278 328 W HA 0.548 5.209 4.660 0.001 0.000 0.308 328 W C 1.083 177.747 176.519 0.242 0.000 1.253 328 W CA -1.002 56.393 57.345 0.083 0.000 1.759 328 W CB -0.187 29.298 29.460 0.041 0.000 1.093 328 W HN 0.376 nan 8.180 nan 0.000 0.648 329 W N 1.505 122.863 121.300 0.097 0.000 3.066 329 W HA 0.311 4.971 4.660 0.001 0.000 0.330 329 W C -1.581 174.936 176.519 -0.003 0.000 1.253 329 W CA -0.650 56.701 57.345 0.010 0.000 1.187 329 W CB 1.673 31.078 29.460 -0.091 0.000 1.434 329 W HN -0.129 nan 8.180 nan 0.000 0.572 330 D N -0.664 119.536 120.400 -0.333 0.000 2.665 330 D HA 0.156 4.796 4.640 0.001 0.000 0.287 330 D C 0.158 176.259 176.300 -0.331 0.000 1.266 330 D CA -0.471 53.398 54.000 -0.219 0.000 0.830 330 D CB 0.896 41.608 40.800 -0.148 0.000 1.356 330 D HN 0.403 nan 8.370 nan 0.000 0.437 331 E N -0.619 119.490 120.200 -0.152 0.000 2.130 331 E HA -0.192 4.158 4.350 0.001 0.000 0.196 331 E C 1.168 177.681 176.600 -0.145 0.000 0.998 331 E CA 1.245 57.582 56.400 -0.105 0.000 0.806 331 E CB 0.074 29.746 29.700 -0.046 0.000 0.738 331 E HN 0.426 nan 8.360 nan 0.000 0.459 332 E N 0.768 120.865 120.200 -0.172 0.000 2.106 332 E HA -0.166 4.185 4.350 0.001 0.000 0.192 332 E C 2.044 178.507 176.600 -0.230 0.000 0.984 332 E CA 0.916 57.224 56.400 -0.152 0.000 0.806 332 E CB -0.177 29.450 29.700 -0.122 0.000 0.750 332 E HN 0.403 nan 8.360 nan 0.000 0.458 333 Q N 0.340 119.867 119.800 -0.455 0.000 2.119 333 Q HA -0.171 4.170 4.340 0.001 0.000 0.201 333 Q C 2.095 177.726 176.000 -0.615 0.000 0.972 333 Q CA 1.318 56.683 55.803 -0.729 0.000 0.847 333 Q CB -0.040 27.873 28.738 -1.376 0.000 0.903 333 Q HN 0.133 nan 8.270 nan 0.000 0.433 334 E N 1.431 121.332 120.200 -0.498 0.000 2.051 334 E HA -0.181 4.169 4.350 0.001 0.000 0.192 334 E C 1.589 178.318 176.600 0.215 0.000 0.991 334 E CA 1.472 57.988 56.400 0.193 0.000 0.799 334 E CB 0.110 29.960 29.700 0.250 0.000 0.748 334 E HN 0.137 nan 8.360 nan 0.000 0.449 335 K N -0.182 120.252 120.400 0.057 0.000 2.026 335 K HA -0.108 4.213 4.320 0.001 0.000 0.208 335 K C 2.205 178.844 176.600 0.066 0.000 1.048 335 K CA 1.236 57.553 56.287 0.051 0.000 0.929 335 K CB -0.293 32.209 32.500 0.003 0.000 0.713 335 K HN 0.221 nan 8.250 nan 0.000 0.439 336 A N 1.231 124.086 122.820 0.059 0.000 1.933 336 A HA -0.194 4.126 4.320 0.001 0.000 0.218 336 A C 1.912 179.619 177.584 0.204 0.000 1.175 336 A CA 1.122 53.213 52.037 0.090 0.000 0.628 336 A CB -0.890 18.146 19.000 0.060 0.000 0.814 336 A HN 0.663 nan 8.150 nan 0.000 0.444 337 W N 0.646 122.011 121.300 0.109 0.000 2.409 337 W HA -0.128 4.532 4.660 0.001 0.000 0.299 337 W C 2.168 178.768 176.519 0.136 0.000 1.203 337 W CA 1.191 58.656 57.345 0.199 0.000 1.298 337 W CB -0.169 29.568 29.460 0.461 0.000 1.127 337 W HN 0.300 nan 8.180 nan 0.000 0.528 338 R N 0.566 121.062 120.500 -0.007 0.000 2.096 338 R HA -0.202 4.139 4.340 0.001 0.000 0.235 338 R C 2.333 178.510 176.300 -0.205 0.000 1.127 338 R CA 1.858 57.852 56.100 -0.176 0.000 0.968 338 R CB -0.533 29.754 30.300 -0.021 0.000 0.861 338 R HN 0.154 nan 8.270 nan 0.000 0.440 339 K N 1.037 121.374 120.400 -0.105 0.000 2.025 339 K HA -0.211 4.109 4.320 0.001 0.000 0.207 339 K C 2.175 178.697 176.600 -0.131 0.000 1.049 339 K CA 1.489 57.721 56.287 -0.092 0.000 0.933 339 K CB 0.025 32.505 32.500 -0.033 0.000 0.714 339 K HN 0.117 nan 8.250 nan 0.000 0.438 340 Q N 0.525 120.247 119.800 -0.129 0.000 2.119 340 Q HA -0.136 4.204 4.340 0.001 0.000 0.201 340 Q C 1.930 177.749 176.000 -0.301 0.000 0.972 340 Q CA 2.007 57.735 55.803 -0.126 0.000 0.847 340 Q CB -0.032 28.736 28.738 0.050 0.000 0.903 340 Q HN 0.463 nan 8.270 nan 0.000 0.433 341 S N 0.001 115.309 115.700 -0.653 0.000 2.387 341 S HA -0.166 4.304 4.470 0.001 0.000 0.226 341 S C 1.959 176.343 174.600 -0.361 0.000 1.026 341 S CA 0.894 58.671 58.200 -0.705 0.000 0.972 341 S CB -0.375 62.102 63.200 -1.206 0.000 0.814 341 S HN 0.398 nan 8.310 nan 0.000 0.477 342 R N 1.619 121.938 120.500 -0.302 0.000 2.081 342 R HA -0.027 4.313 4.340 0.001 0.000 0.235 342 R C 2.705 178.920 176.300 -0.141 0.000 1.131 342 R CA 1.338 57.321 56.100 -0.194 0.000 0.960 342 R CB -0.309 29.895 30.300 -0.160 0.000 0.856 342 R HN 0.537 nan 8.270 nan 0.000 0.436 343 R N 0.836 121.260 120.500 -0.127 0.000 2.070 343 R HA -0.152 4.188 4.340 0.001 0.000 0.233 343 R C 2.015 178.277 176.300 -0.063 0.000 1.137 343 R CA 1.975 58.029 56.100 -0.078 0.000 0.945 343 R CB -0.099 30.165 30.300 -0.060 0.000 0.845 343 R HN 0.158 nan 8.270 nan 0.000 0.430 344 K N -0.183 120.170 120.400 -0.079 0.000 2.032 344 K HA -0.124 4.196 4.320 0.001 0.000 0.209 344 K C 2.027 178.608 176.600 -0.032 0.000 1.048 344 K CA 1.796 58.056 56.287 -0.046 0.000 0.927 344 K CB -0.093 32.379 32.500 -0.046 0.000 0.712 344 K HN 0.068 nan 8.250 nan 0.000 0.441 345 V N 1.184 121.061 119.914 -0.062 0.000 2.427 345 V HA -0.234 3.886 4.120 0.001 0.000 0.248 345 V C 2.252 178.351 176.094 0.007 0.000 1.051 345 V CA 1.381 63.660 62.300 -0.035 0.000 1.048 345 V CB -0.308 31.462 31.823 -0.088 0.000 0.666 345 V HN 0.361 nan 8.190 nan 0.000 0.456 346 M N -0.558 119.028 119.600 -0.023 0.000 2.229 346 M HA -0.096 4.385 4.480 0.001 0.000 0.264 346 M C 2.113 178.462 176.300 0.081 0.000 1.063 346 M CA 1.366 56.680 55.300 0.023 0.000 1.114 346 M CB -1.033 31.549 32.600 -0.030 0.000 1.387 346 M HN 0.475 nan 8.290 nan 0.000 0.420 347 E N 0.313 120.532 120.200 0.032 0.000 2.072 347 E HA -0.111 4.239 4.350 0.001 0.000 0.191 347 E C 2.120 178.733 176.600 0.021 0.000 0.985 347 E CA 1.291 57.703 56.400 0.019 0.000 0.801 347 E CB -0.115 29.585 29.700 0.000 0.000 0.750 347 E HN 0.483 nan 8.360 nan 0.000 0.452 348 A N 1.179 124.021 122.820 0.038 0.000 1.898 348 A HA -0.182 4.139 4.320 0.001 0.000 0.216 348 A C 1.991 179.596 177.584 0.035 0.000 1.181 348 A CA 1.054 53.109 52.037 0.030 0.000 0.620 348 A CB -0.750 18.283 19.000 0.055 0.000 0.819 348 A HN 0.308 nan 8.150 nan 0.000 0.442 349 F N 1.047 120.958 119.950 -0.065 0.000 2.069 349 F HA -0.201 4.326 4.527 0.001 0.000 0.298 349 F C 2.249 177.944 175.800 -0.174 0.000 1.113 349 F CA 2.394 60.341 58.000 -0.088 0.000 1.214 349 F CB -0.341 38.633 39.000 -0.044 0.000 0.978 349 F HN 0.370 nan 8.300 nan 0.000 0.474 350 E N -0.375 119.810 120.200 -0.025 0.000 2.077 350 E HA -0.304 4.046 4.350 0.001 0.000 0.193 350 E C 2.212 178.667 176.600 -0.242 0.000 0.989 350 E CA 1.313 57.619 56.400 -0.157 0.000 0.800 350 E CB -0.435 29.262 29.700 -0.006 0.000 0.746 350 E HN 0.611 nan 8.360 nan 0.000 0.452 351 Q N 0.842 120.540 119.800 -0.170 0.000 2.084 351 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 351 Q C 2.157 178.004 176.000 -0.256 0.000 0.978 351 Q CA 1.540 57.243 55.803 -0.167 0.000 0.844 351 Q CB -0.145 28.529 28.738 -0.106 0.000 0.898 351 Q HN 0.237 nan 8.270 nan 0.000 0.426 352 A N 0.989 123.604 122.820 -0.343 0.000 1.902 352 A HA -0.203 4.117 4.320 0.001 0.000 0.217 352 A C 1.831 178.974 177.584 -0.736 0.000 1.181 352 A CA 1.584 53.343 52.037 -0.462 0.000 0.623 352 A CB -0.541 18.185 19.000 -0.458 0.000 0.818 352 A HN 0.545 nan 8.150 nan 0.000 0.443 353 E N -0.638 118.985 120.200 -0.962 0.000 2.204 353 E HA -0.157 4.193 4.350 0.001 0.000 0.194 353 E C 2.173 178.503 176.600 -0.450 0.000 0.989 353 E CA 0.901 56.770 56.400 -0.885 0.000 0.824 353 E CB -0.096 29.120 29.700 -0.806 0.000 0.756 353 E HN 0.572 nan 8.360 nan 0.000 0.477 354 R N 0.762 121.056 120.500 -0.344 0.000 2.200 354 R HA 0.066 4.406 4.340 0.001 0.000 0.208 354 R C 0.620 176.812 176.300 -0.179 0.000 1.033 354 R CA 0.242 56.212 56.100 -0.218 0.000 1.000 354 R CB 0.148 30.348 30.300 -0.166 0.000 0.906 354 R HN -0.065 nan 8.270 nan 0.000 0.462 355 K N 2.079 122.363 120.400 -0.194 0.000 2.355 355 K HA 0.087 4.407 4.320 0.001 0.000 0.270 355 K C -2.127 174.390 176.600 -0.138 0.000 1.003 355 K CA -1.318 54.886 56.287 -0.138 0.000 0.957 355 K CB 0.241 32.666 32.500 -0.125 0.000 0.939 355 K HN -0.060 nan 8.250 nan 0.000 0.482 356 P HA 0.114 nan 4.420 nan 0.000 0.277 356 P C -0.910 176.292 177.300 -0.164 0.000 1.271 356 P CA -0.447 62.583 63.100 -0.117 0.000 0.795 356 P CB 0.700 32.375 31.700 -0.042 0.000 1.101 357 K N 0.158 120.370 120.400 -0.314 0.000 2.098 357 K HA 0.436 4.756 4.320 0.001 0.000 0.244 357 K C -2.138 174.388 176.600 -0.124 0.000 1.014 357 K CA -2.137 53.923 56.287 -0.378 0.000 0.917 357 K CB -0.981 30.886 32.500 -1.056 0.000 1.072 357 K HN 0.312 nan 8.250 nan 0.000 0.477 358 P HA -0.006 nan 4.420 nan 0.000 0.273 358 P C -0.171 177.285 177.300 0.261 0.000 1.250 358 P CA -0.410 62.765 63.100 0.125 0.000 0.793 358 P CB 0.334 32.103 31.700 0.114 0.000 1.011 359 N N 1.538 120.352 118.700 0.190 0.000 2.447 359 N HA -0.007 4.734 4.740 0.001 0.000 0.263 359 N C -1.561 174.064 175.510 0.191 0.000 1.226 359 N CA -1.173 51.992 53.050 0.190 0.000 0.906 359 N CB -0.054 38.509 38.487 0.125 0.000 1.060 359 N HN 0.157 nan 8.380 nan 0.000 0.468 360 P HA -0.094 nan 4.420 nan 0.000 0.220 360 P C 0.691 178.066 177.300 0.125 0.000 1.144 360 P CA 0.928 64.063 63.100 0.058 0.000 0.800 360 P CB 0.287 31.938 31.700 -0.082 0.000 0.772 361 N N -0.775 118.026 118.700 0.168 0.000 2.381 361 N HA -0.060 4.681 4.740 0.001 0.000 0.182 361 N C 1.414 177.080 175.510 0.260 0.000 1.025 361 N CA 0.818 54.026 53.050 0.263 0.000 0.888 361 N CB -0.497 38.084 38.487 0.157 0.000 0.965 361 N HN 0.269 nan 8.380 nan 0.000 0.438 362 L N 1.088 122.404 121.223 0.154 0.000 2.622 362 L HA 0.006 4.346 4.340 0.001 0.000 0.233 362 L C 2.110 179.009 176.870 0.048 0.000 1.156 362 L CA 0.161 55.068 54.840 0.111 0.000 0.866 362 L CB -0.305 41.812 42.059 0.096 0.000 0.980 362 L HN 0.197 nan 8.230 nan 0.000 0.448 363 L N -1.481 119.722 121.223 -0.033 0.000 2.376 363 L HA -0.100 4.240 4.340 0.001 0.000 0.219 363 L C 1.784 178.417 176.870 -0.396 0.000 1.133 363 L CA 1.254 55.937 54.840 -0.261 0.000 0.816 363 L CB -0.047 41.750 42.059 -0.436 0.000 0.933 363 L HN 0.111 nan 8.230 nan 0.000 0.449 364 F N -0.022 119.940 119.950 0.021 0.000 2.656 364 F HA 0.148 4.676 4.527 0.001 0.000 0.291 364 F C 1.770 177.593 175.800 0.037 0.000 1.122 364 F CA 0.009 58.025 58.000 0.026 0.000 1.427 364 F CB -0.053 38.961 39.000 0.023 0.000 1.125 364 F HN 0.090 nan 8.300 nan 0.000 0.583 365 S N -0.540 115.273 115.700 0.188 0.000 2.632 365 S HA 0.223 4.693 4.470 0.001 0.000 0.267 365 S C 0.242 174.892 174.600 0.083 0.000 1.276 365 S CA -0.467 57.813 58.200 0.134 0.000 0.998 365 S CB 1.155 64.421 63.200 0.111 0.000 0.953 365 S HN 0.338 nan 8.310 nan 0.000 0.547 366 D N -0.982 119.466 120.400 0.079 0.000 3.046 366 D HA -0.142 4.499 4.640 0.001 0.000 0.210 366 D C 0.939 177.242 176.300 0.004 0.000 1.124 366 D CA 0.953 54.981 54.000 0.047 0.000 0.986 366 D CB -1.911 38.908 40.800 0.033 0.000 1.118 366 D HN 0.331 nan 8.370 nan 0.000 0.416 367 V N -0.895 119.023 119.914 0.006 0.000 2.307 367 V HA -0.156 3.965 4.120 0.001 0.000 0.245 367 V C 1.169 177.074 176.094 -0.315 0.000 1.045 367 V CA 1.741 63.965 62.300 -0.126 0.000 1.024 367 V CB -0.238 31.556 31.823 -0.048 0.000 0.651 367 V HN 0.231 nan 8.190 nan 0.000 0.449 368 Y N -1.698 118.627 120.300 0.041 0.000 2.650 368 Y HA 0.326 4.876 4.550 0.001 0.000 0.331 368 Y C 1.338 177.260 175.900 0.037 0.000 1.082 368 Y CA -0.581 57.541 58.100 0.035 0.000 1.171 368 Y CB 1.148 39.628 38.460 0.034 0.000 1.326 368 Y HN -0.187 nan 8.280 nan 0.000 0.513 369 Q N 0.470 120.390 119.800 0.201 0.000 2.002 369 Q HA -0.138 4.203 4.340 0.001 0.000 0.204 369 Q C 0.525 176.598 176.000 0.122 0.000 0.988 369 Q CA 1.538 57.414 55.803 0.122 0.000 0.843 369 Q CB -0.046 28.750 28.738 0.098 0.000 0.908 369 Q HN 0.730 nan 8.270 nan 0.000 0.420 370 E N 0.294 120.570 120.200 0.126 0.000 2.351 370 E HA 0.073 4.424 4.350 0.001 0.000 0.255 370 E C -0.636 176.036 176.600 0.119 0.000 1.188 370 E CA -0.322 56.132 56.400 0.091 0.000 0.940 370 E CB 0.578 30.308 29.700 0.050 0.000 1.094 370 E HN 0.294 nan 8.360 nan 0.000 0.474 371 M N 1.387 121.037 119.600 0.083 0.000 2.072 371 M HA 0.332 4.812 4.480 0.001 0.000 0.331 371 M C -2.429 173.896 176.300 0.042 0.000 1.004 371 M CA -2.029 53.330 55.300 0.098 0.000 0.952 371 M CB 1.517 34.168 32.600 0.086 0.000 1.511 371 M HN 0.213 nan 8.290 nan 0.000 0.422 372 P HA 0.069 nan 4.420 nan 0.000 0.267 372 P C -0.088 177.202 177.300 -0.018 0.000 1.200 372 P CA 0.102 63.172 63.100 -0.049 0.000 0.772 372 P CB 0.738 32.372 31.700 -0.110 0.000 0.855 373 A N 2.755 125.555 122.820 -0.033 0.000 1.908 373 A HA -0.249 4.072 4.320 0.001 0.000 0.218 373 A C 1.931 179.501 177.584 -0.024 0.000 1.181 373 A CA 1.469 53.489 52.037 -0.028 0.000 0.627 373 A CB -0.906 18.077 19.000 -0.029 0.000 0.818 373 A HN 0.543 nan 8.150 nan 0.000 0.445 374 Q N -1.231 118.559 119.800 -0.017 0.000 2.224 374 Q HA -0.094 4.247 4.340 0.001 0.000 0.203 374 Q C 1.966 177.973 176.000 0.012 0.000 0.970 374 Q CA 1.001 56.801 55.803 -0.005 0.000 0.865 374 Q CB -0.366 28.373 28.738 0.002 0.000 0.922 374 Q HN 0.587 nan 8.270 nan 0.000 0.445 375 L N 0.510 121.753 121.223 0.035 0.000 2.131 375 L HA -0.040 4.300 4.340 0.001 0.000 0.206 375 L C 2.392 179.244 176.870 -0.029 0.000 1.087 375 L CA 1.496 56.385 54.840 0.082 0.000 0.767 375 L CB -0.399 41.761 42.059 0.169 0.000 0.917 375 L HN 0.004 nan 8.230 nan 0.000 0.441 376 R N -0.437 120.030 120.500 -0.056 0.000 2.096 376 R HA -0.172 4.168 4.340 0.001 0.000 0.235 376 R C 2.224 178.421 176.300 -0.172 0.000 1.127 376 R CA 1.570 57.592 56.100 -0.131 0.000 0.968 376 R CB -0.046 30.209 30.300 -0.075 0.000 0.861 376 R HN 0.310 nan 8.270 nan 0.000 0.440 377 K N -0.115 120.222 120.400 -0.104 0.000 2.147 377 K HA -0.186 4.135 4.320 0.001 0.000 0.205 377 K C 2.198 178.724 176.600 -0.123 0.000 1.049 377 K CA 1.611 57.842 56.287 -0.093 0.000 0.936 377 K CB -0.004 32.467 32.500 -0.048 0.000 0.722 377 K HN 0.330 nan 8.250 nan 0.000 0.446 378 Q N 0.395 120.118 119.800 -0.128 0.000 2.123 378 Q HA -0.175 4.166 4.340 0.001 0.000 0.199 378 Q C 2.226 177.999 176.000 -0.378 0.000 0.966 378 Q CA 1.158 56.899 55.803 -0.103 0.000 0.845 378 Q CB 0.071 28.870 28.738 0.101 0.000 0.907 378 Q HN 0.340 nan 8.270 nan 0.000 0.439 379 Q N 1.023 120.298 119.800 -0.874 0.000 2.084 379 Q HA -0.221 4.120 4.340 0.001 0.000 0.202 379 Q C 1.483 177.181 176.000 -0.503 0.000 0.978 379 Q CA 1.389 56.379 55.803 -1.354 0.000 0.844 379 Q CB 0.150 28.123 28.738 -1.276 0.000 0.898 379 Q HN 0.397 nan 8.270 nan 0.000 0.426 380 E N -0.053 119.962 120.200 -0.309 0.000 2.077 380 E HA -0.167 4.184 4.350 0.001 0.000 0.193 380 E C 2.056 178.594 176.600 -0.103 0.000 0.989 380 E CA 1.114 57.418 56.400 -0.159 0.000 0.800 380 E CB -0.122 29.511 29.700 -0.112 0.000 0.746 380 E HN 0.251 nan 8.360 nan 0.000 0.452 381 S N 0.749 116.390 115.700 -0.099 0.000 2.365 381 S HA -0.196 4.274 4.470 0.001 0.000 0.225 381 S C 1.996 176.599 174.600 0.006 0.000 1.039 381 S CA 1.153 59.334 58.200 -0.032 0.000 1.033 381 S CB -0.193 62.991 63.200 -0.027 0.000 0.887 381 S HN 0.221 nan 8.310 nan 0.000 0.447 382 L N 1.870 123.082 121.223 -0.018 0.000 2.017 382 L HA 0.109 4.449 4.340 0.001 0.000 0.208 382 L C 2.577 179.465 176.870 0.029 0.000 1.073 382 L CA 2.201 57.061 54.840 0.033 0.000 0.745 382 L CB -1.368 40.754 42.059 0.105 0.000 0.894 382 L HN 0.337 nan 8.230 nan 0.000 0.432 383 A N -0.299 122.510 122.820 -0.019 0.000 1.892 383 A HA -0.274 4.047 4.320 0.001 0.000 0.218 383 A C 2.450 180.034 177.584 0.000 0.000 1.188 383 A CA 2.151 54.176 52.037 -0.020 0.000 0.631 383 A CB -0.658 18.316 19.000 -0.043 0.000 0.822 383 A HN 0.530 nan 8.150 nan 0.000 0.447 384 R N -2.033 118.476 120.500 0.016 0.000 2.081 384 R HA -0.166 4.175 4.340 0.001 0.000 0.235 384 R C 2.269 178.615 176.300 0.076 0.000 1.131 384 R CA 1.655 57.774 56.100 0.033 0.000 0.960 384 R CB -0.545 29.779 30.300 0.040 0.000 0.856 384 R HN 0.812 nan 8.270 nan 0.000 0.436 385 H N 0.912 120.001 119.070 0.032 0.000 2.319 385 H HA -0.054 4.503 4.556 0.001 0.000 0.299 385 H C 1.911 177.306 175.328 0.111 0.000 1.092 385 H CA 1.648 57.764 56.048 0.113 0.000 1.302 385 H CB -0.148 29.628 29.762 0.024 0.000 1.373 385 H HN 0.057 nan 8.280 nan 0.000 0.497 386 L N -0.153 121.062 121.223 -0.014 0.000 2.141 386 L HA -0.161 4.179 4.340 0.001 0.000 0.209 386 L C 2.510 179.341 176.870 -0.065 0.000 1.094 386 L CA 0.773 55.555 54.840 -0.096 0.000 0.763 386 L CB -0.395 41.599 42.059 -0.109 0.000 0.908 386 L HN 0.354 nan 8.230 nan 0.000 0.437 387 Q N -0.278 119.489 119.800 -0.055 0.000 2.096 387 Q HA -0.170 4.171 4.340 0.001 0.000 0.204 387 Q C 2.201 178.132 176.000 -0.115 0.000 0.982 387 Q CA 2.125 57.889 55.803 -0.065 0.000 0.850 387 Q CB -0.477 28.230 28.738 -0.051 0.000 0.901 387 Q HN 0.481 nan 8.270 nan 0.000 0.422 388 T N -0.659 113.788 114.554 -0.178 0.000 2.901 388 T HA -0.029 4.322 4.350 0.001 0.000 0.252 388 T C 0.932 175.336 174.700 -0.493 0.000 1.035 388 T CA 0.799 62.673 62.100 -0.377 0.000 1.142 388 T CB -0.127 68.416 68.868 -0.542 0.000 0.869 388 T HN 0.264 nan 8.240 nan 0.000 0.442 389 Y N 0.785 120.998 120.300 -0.145 0.000 2.555 389 Y HA 0.417 4.968 4.550 0.001 0.000 0.259 389 Y C 2.207 178.197 175.900 0.151 0.000 1.179 389 Y CA -0.891 57.224 58.100 0.025 0.000 1.230 389 Y CB -0.359 38.081 38.460 -0.033 0.000 1.146 389 Y HN 0.208 nan 8.280 nan 0.000 0.526 390 G N 1.308 110.183 108.800 0.126 0.000 2.550 390 G HA2 -0.374 3.586 3.960 0.001 0.000 0.222 390 G HA3 -0.374 3.586 3.960 0.001 0.000 0.222 390 G C 1.493 176.474 174.900 0.134 0.000 1.113 390 G CA 1.493 46.683 45.100 0.150 0.000 0.748 390 G HN 0.666 nan 8.290 nan 0.000 0.585 391 E N -0.334 119.833 120.200 -0.056 0.000 2.333 391 E HA -0.164 4.186 4.350 0.001 0.000 0.198 391 E C 1.398 177.843 176.600 -0.257 0.000 1.007 391 E CA 0.983 57.266 56.400 -0.195 0.000 0.845 391 E CB -0.407 29.098 29.700 -0.325 0.000 0.766 391 E HN 0.550 nan 8.360 nan 0.000 0.507 392 H N -0.739 118.373 119.070 0.071 0.000 2.526 392 H HA 0.168 4.725 4.556 0.001 0.000 0.274 392 H C -0.501 174.537 175.328 -0.484 0.000 0.999 392 H CA 0.290 56.238 56.048 -0.167 0.000 1.157 392 H CB -0.155 29.486 29.762 -0.202 0.000 1.407 392 H HN 0.197 nan 8.280 nan 0.000 0.568 393 Y N 0.518 120.856 120.300 0.065 0.000 2.570 393 Y HA 0.296 4.846 4.550 0.001 0.000 0.345 393 Y C -1.837 174.050 175.900 -0.022 0.000 1.014 393 Y CA -2.985 55.130 58.100 0.025 0.000 1.063 393 Y CB 1.380 39.847 38.460 0.011 0.000 1.272 393 Y HN -0.119 nan 8.280 nan 0.000 0.477 394 P HA 0.131 nan 4.420 nan 0.000 0.228 394 P C 0.499 177.863 177.300 0.108 0.000 1.748 394 P CA 0.379 63.509 63.100 0.051 0.000 0.909 394 P CB -0.229 31.601 31.700 0.216 0.000 1.882 395 L N -0.274 120.991 121.223 0.069 0.000 2.129 395 L HA -0.191 4.150 4.340 0.001 0.000 0.212 395 L C 1.488 178.445 176.870 0.145 0.000 1.087 395 L CA 1.546 56.441 54.840 0.091 0.000 0.757 395 L CB -0.717 41.373 42.059 0.051 0.000 0.896 395 L HN 0.078 nan 8.230 nan 0.000 0.434 396 D N -1.484 118.947 120.400 0.051 0.000 2.348 396 D HA -0.109 4.531 4.640 0.001 0.000 0.216 396 D C 1.810 178.233 176.300 0.204 0.000 0.970 396 D CA 0.940 54.982 54.000 0.070 0.000 0.889 396 D CB -0.078 40.717 40.800 -0.007 0.000 0.912 396 D HN 0.474 nan 8.370 nan 0.000 0.524 397 H N -1.832 117.369 119.070 0.218 0.000 2.563 397 H HA 0.151 4.707 4.556 0.001 0.000 0.264 397 H C -0.085 175.235 175.328 -0.014 0.000 0.957 397 H CA -0.305 55.803 56.048 0.100 0.000 1.173 397 H CB 0.438 30.259 29.762 0.098 0.000 1.420 397 H HN 0.014 nan 8.280 nan 0.000 0.551 398 F N 0.946 120.987 119.950 0.151 0.000 2.458 398 F HA 0.149 4.677 4.527 0.001 0.000 0.330 398 F C 0.441 176.284 175.800 0.071 0.000 1.082 398 F CA -1.572 56.489 58.000 0.101 0.000 0.995 398 F CB 0.896 39.951 39.000 0.093 0.000 1.170 398 F HN -0.072 nan 8.300 nan 0.000 0.478 399 D N 2.589 123.121 120.400 0.220 0.000 2.478 399 D HA 0.042 4.682 4.640 0.001 0.000 0.234 399 D C 0.059 176.443 176.300 0.139 0.000 1.154 399 D CA 0.753 54.835 54.000 0.137 0.000 0.874 399 D CB 0.444 41.307 40.800 0.105 0.000 1.198 399 D HN 0.494 nan 8.370 nan 0.000 0.455 400 K N 0.000 120.456 120.400 0.093 0.000 2.780 400 K HA 0.000 4.321 4.320 0.001 0.000 0.191 400 K CA 0.000 56.330 56.287 0.072 0.000 0.838 400 K CB 0.000 32.537 32.500 0.061 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543