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 1w3b_1_B DATA FIRST_RESID 13 DATA SEQUENCE GPMELAHREY QAGDFEAAER HCMQLWRQEP DNTGVLLLLS SIHFQCRRLD DATA SEQUENCE RSAHFSTLAI KQNPLLAEAY SNLGNVYKER GQLQEAIEHY RHALRLKPDF DATA SEQUENCE IDGYINLAAA LVAAGDMEGA VQAYVSALQY NPDLYCVRSD LGNLLKALGR DATA SEQUENCE LEEAKACYLK AIETQPNFAV AWSNLGCVFN AQGEIWLAIH HFEKAVTLDP DATA SEQUENCE NFLDAYINLG NVLKEARIFD RAVAAYLRAL SLSPNHAVVH GNLACVYYEQ DATA SEQUENCE GLIDLAIDTY RRAIELQPHF PDAYCNLANA LKEKGSVAEA EDCYNTALRL DATA SEQUENCE CPTHADSXXX XXXXXXXXXX XXXXXXXYRK ALEVFPEFAA AHSNLASVLQ DATA SEQUENCE QQGKLQEALM HYKEAIRISP TFADAYSNMG NTLKEMQD 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 13 G C 0.000 174.903 174.900 0.005 0.000 0.946 13 G CA 0.000 45.109 45.100 0.015 0.000 0.502 14 P HA -0.066 nan 4.420 nan 0.000 0.225 14 P C 2.142 179.417 177.300 -0.042 0.000 1.141 14 P CA 0.785 63.855 63.100 -0.050 0.000 0.774 14 P CB 0.078 31.785 31.700 0.013 0.000 0.760 15 M N -0.996 118.622 119.600 0.029 0.000 2.260 15 M HA -0.203 4.275 4.480 -0.003 0.000 0.261 15 M C 1.970 178.356 176.300 0.142 0.000 1.066 15 M CA 1.636 57.003 55.300 0.112 0.000 1.082 15 M CB -1.142 31.530 32.600 0.121 0.000 1.388 15 M HN 0.182 nan 8.290 nan 0.000 0.419 16 E N 0.268 120.488 120.200 0.034 0.000 2.028 16 E HA -0.135 4.214 4.350 -0.003 0.000 0.190 16 E C 2.141 178.730 176.600 -0.019 0.000 0.984 16 E CA 0.823 57.232 56.400 0.015 0.000 0.800 16 E CB 0.074 29.762 29.700 -0.020 0.000 0.758 16 E HN 0.441 nan 8.360 nan 0.000 0.448 17 L N 0.536 121.675 121.223 -0.140 0.000 2.017 17 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 17 L C 2.716 179.450 176.870 -0.226 0.000 1.073 17 L CA 1.152 55.813 54.840 -0.298 0.000 0.745 17 L CB -0.582 41.035 42.059 -0.737 0.000 0.894 17 L HN 0.180 nan 8.230 nan 0.000 0.432 18 A N -0.735 121.981 122.820 -0.174 0.000 1.865 18 A HA -0.264 4.054 4.320 -0.003 0.000 0.217 18 A C 2.159 179.720 177.584 -0.039 0.000 1.191 18 A CA 1.671 53.689 52.037 -0.032 0.000 0.623 18 A CB -0.995 17.977 19.000 -0.046 0.000 0.826 18 A HN 0.442 nan 8.150 nan 0.000 0.444 19 H N -1.225 117.840 119.070 -0.009 0.000 2.489 19 H HA -0.062 4.492 4.556 -0.003 0.000 0.293 19 H C 2.278 177.630 175.328 0.040 0.000 1.066 19 H CA 1.577 57.625 56.048 -0.000 0.000 1.305 19 H CB 0.016 29.755 29.762 -0.038 0.000 1.386 19 H HN 0.510 nan 8.280 nan 0.000 0.551 20 R N 0.611 121.167 120.500 0.094 0.000 2.052 20 R HA -0.084 4.254 4.340 -0.003 0.000 0.226 20 R C 2.031 178.351 176.300 0.033 0.000 1.145 20 R CA 0.736 56.868 56.100 0.054 0.000 0.952 20 R CB 0.344 30.652 30.300 0.014 0.000 0.847 20 R HN 0.160 nan 8.270 nan 0.000 0.431 21 E N 0.078 120.300 120.200 0.036 0.000 2.085 21 E HA -0.251 4.097 4.350 -0.003 0.000 0.194 21 E C 1.716 178.251 176.600 -0.108 0.000 0.994 21 E CA 1.272 57.671 56.400 -0.002 0.000 0.801 21 E CB -0.585 29.166 29.700 0.086 0.000 0.743 21 E HN 0.467 nan 8.360 nan 0.000 0.453 22 Y N 1.512 121.713 120.300 -0.165 0.000 2.224 22 Y HA -0.199 4.349 4.550 -0.003 0.000 0.289 22 Y C 2.484 178.247 175.900 -0.229 0.000 1.146 22 Y CA 1.711 59.662 58.100 -0.249 0.000 1.182 22 Y CB 0.131 38.513 38.460 -0.131 0.000 0.983 22 Y HN 0.056 nan 8.280 nan 0.000 0.524 23 Q N -0.599 119.270 119.800 0.115 0.000 2.172 23 Q HA -0.093 4.245 4.340 -0.003 0.000 0.200 23 Q C 1.856 177.820 176.000 -0.060 0.000 0.964 23 Q CA 0.934 56.787 55.803 0.084 0.000 0.855 23 Q CB -0.118 28.678 28.738 0.097 0.000 0.918 23 Q HN 0.534 nan 8.270 nan 0.000 0.444 24 A N -0.437 122.315 122.820 -0.114 0.000 2.291 24 A HA 0.266 4.584 4.320 -0.003 0.000 0.220 24 A C 1.399 178.830 177.584 -0.255 0.000 1.262 24 A CA 0.758 52.716 52.037 -0.133 0.000 0.867 24 A CB -0.573 18.376 19.000 -0.084 0.000 0.888 24 A HN 0.499 nan 8.150 nan 0.000 0.487 25 G N 0.255 108.760 108.800 -0.492 0.000 2.284 25 G HA2 -0.381 3.577 3.960 -0.003 0.000 0.268 25 G HA3 -0.381 3.577 3.960 -0.003 0.000 0.268 25 G C 0.581 174.963 174.900 -0.863 0.000 0.980 25 G CA 0.723 45.348 45.100 -0.792 0.000 0.631 25 G HN 0.650 nan 8.290 nan 0.000 0.548 26 D N 0.565 120.668 120.400 -0.495 0.000 2.911 26 D HA 0.241 4.879 4.640 -0.003 0.000 0.233 26 D C 1.637 177.791 176.300 -0.244 0.000 1.134 26 D CA -0.580 53.267 54.000 -0.254 0.000 1.011 26 D CB -1.128 39.597 40.800 -0.126 0.000 1.174 26 D HN 0.395 nan 8.370 nan 0.000 0.440 27 F N 0.511 120.418 119.950 -0.071 0.000 2.257 27 F HA -0.240 4.285 4.527 -0.003 0.000 0.302 27 F C 2.611 178.407 175.800 -0.006 0.000 1.056 27 F CA 1.615 59.578 58.000 -0.061 0.000 1.353 27 F CB -0.589 38.361 39.000 -0.084 0.000 1.064 27 F HN 0.373 nan 8.300 nan 0.000 0.520 28 E N 0.334 120.605 120.200 0.118 0.000 2.086 28 E HA 0.102 4.450 4.350 -0.003 0.000 0.190 28 E C 2.196 178.807 176.600 0.019 0.000 0.975 28 E CA 0.801 57.246 56.400 0.074 0.000 0.813 28 E CB -1.015 28.712 29.700 0.046 0.000 0.768 28 E HN 0.370 nan 8.360 nan 0.000 0.457 29 A N 1.002 123.817 122.820 -0.008 0.000 1.969 29 A HA 0.285 4.603 4.320 -0.003 0.000 0.218 29 A C 2.756 180.327 177.584 -0.022 0.000 1.169 29 A CA 2.148 54.138 52.037 -0.078 0.000 0.635 29 A CB -0.676 18.323 19.000 -0.001 0.000 0.810 29 A HN 0.867 nan 8.150 nan 0.000 0.445 30 A N -0.164 122.712 122.820 0.093 0.000 1.834 30 A HA -0.241 4.077 4.320 -0.003 0.000 0.216 30 A C 2.003 179.655 177.584 0.114 0.000 1.203 30 A CA 1.812 53.944 52.037 0.157 0.000 0.621 30 A CB -0.896 18.196 19.000 0.153 0.000 0.841 30 A HN 0.589 nan 8.150 nan 0.000 0.446 31 E N -0.599 119.661 120.200 0.099 0.000 2.187 31 E HA -0.283 4.065 4.350 -0.003 0.000 0.199 31 E C 2.247 178.873 176.600 0.043 0.000 1.004 31 E CA 1.478 57.915 56.400 0.062 0.000 0.813 31 E CB -0.119 29.659 29.700 0.129 0.000 0.736 31 E HN 0.560 nan 8.360 nan 0.000 0.468 32 R N -0.415 120.084 120.500 -0.002 0.000 2.082 32 R HA -0.169 4.170 4.340 -0.003 0.000 0.228 32 R C 2.425 178.720 176.300 -0.009 0.000 1.140 32 R CA 1.754 57.822 56.100 -0.053 0.000 0.920 32 R CB -0.411 29.774 30.300 -0.192 0.000 0.828 32 R HN 0.343 nan 8.270 nan 0.000 0.430 33 H N 0.252 119.347 119.070 0.042 0.000 2.325 33 H HA -0.234 4.320 4.556 -0.003 0.000 0.293 33 H C 2.393 177.748 175.328 0.046 0.000 1.106 33 H CA 1.820 57.892 56.048 0.039 0.000 1.247 33 H CB -0.836 28.942 29.762 0.027 0.000 1.359 33 H HN 0.382 nan 8.280 nan 0.000 0.488 34 C N 1.037 120.430 119.300 0.155 0.000 2.440 34 C HA -0.206 4.252 4.460 -0.003 0.000 0.282 34 C C 3.099 178.183 174.990 0.156 0.000 1.223 34 C CA 1.014 60.086 59.018 0.089 0.000 1.744 34 C CB -0.950 26.771 27.740 -0.031 0.000 2.061 34 C HN 0.509 nan 8.230 nan 0.000 0.456 35 M N 0.348 120.046 119.600 0.164 0.000 2.108 35 M HA -0.236 4.242 4.480 -0.003 0.000 0.257 35 M C 2.090 178.533 176.300 0.238 0.000 1.071 35 M CA 1.647 57.127 55.300 0.299 0.000 1.093 35 M CB -1.700 31.055 32.600 0.257 0.000 1.345 35 M HN 0.570 nan 8.290 nan 0.000 0.403 36 Q N -0.140 119.753 119.800 0.156 0.000 1.985 36 Q HA -0.237 4.101 4.340 -0.003 0.000 0.207 36 Q C 2.160 178.229 176.000 0.116 0.000 0.996 36 Q CA 1.694 57.564 55.803 0.113 0.000 0.851 36 Q CB -0.407 28.397 28.738 0.111 0.000 0.921 36 Q HN 0.346 nan 8.270 nan 0.000 0.418 37 L N 0.037 121.346 121.223 0.144 0.000 1.955 37 L HA -0.213 4.125 4.340 -0.003 0.000 0.213 37 L C 2.000 178.979 176.870 0.181 0.000 1.072 37 L CA 2.123 57.045 54.840 0.138 0.000 0.755 37 L CB -1.073 41.066 42.059 0.134 0.000 0.888 37 L HN 0.484 nan 8.230 nan 0.000 0.432 38 W N 0.982 122.310 121.300 0.048 0.000 2.313 38 W HA -0.267 4.391 4.660 -0.003 0.000 0.293 38 W C 2.517 179.076 176.519 0.066 0.000 1.216 38 W CA 2.174 59.557 57.345 0.063 0.000 1.223 38 W CB -0.350 29.168 29.460 0.096 0.000 1.138 38 W HN 0.118 nan 8.180 nan 0.000 0.535 39 R N -0.416 119.997 120.500 -0.146 0.000 2.276 39 R HA -0.062 4.276 4.340 -0.003 0.000 0.203 39 R C 2.115 178.294 176.300 -0.201 0.000 1.017 39 R CA 1.330 57.225 56.100 -0.341 0.000 1.010 39 R CB -0.100 30.084 30.300 -0.193 0.000 0.900 39 R HN 0.428 nan 8.270 nan 0.000 0.469 40 Q N -0.415 119.332 119.800 -0.088 0.000 2.387 40 Q HA 0.050 4.389 4.340 -0.003 0.000 0.212 40 Q C 0.011 175.995 176.000 -0.028 0.000 0.925 40 Q CA 0.581 56.357 55.803 -0.045 0.000 0.901 40 Q CB 0.713 29.450 28.738 -0.002 0.000 1.020 40 Q HN 0.219 nan 8.270 nan 0.000 0.545 41 E N 1.278 121.486 120.200 0.013 0.000 2.751 41 E HA 0.150 4.498 4.350 -0.003 0.000 0.219 41 E C -2.245 174.426 176.600 0.118 0.000 1.060 41 E CA -1.617 54.815 56.400 0.054 0.000 0.893 41 E CB 1.235 30.982 29.700 0.077 0.000 1.300 41 E HN 0.044 nan 8.360 nan 0.000 0.433 42 P HA -0.163 nan 4.420 nan 0.000 0.229 42 P C 0.227 177.704 177.300 0.295 0.000 1.150 42 P CA 1.087 64.284 63.100 0.163 0.000 0.765 42 P CB 0.267 31.973 31.700 0.010 0.000 0.783 43 D N -2.612 117.896 120.400 0.179 0.000 2.355 43 D HA -0.023 4.615 4.640 -0.003 0.000 0.206 43 D C 0.637 177.008 176.300 0.118 0.000 1.010 43 D CA 0.173 54.251 54.000 0.130 0.000 0.875 43 D CB -0.546 40.300 40.800 0.077 0.000 0.966 43 D HN 0.134 nan 8.370 nan 0.000 0.512 44 N N 2.086 120.870 118.700 0.140 0.000 2.394 44 N HA -0.054 4.684 4.740 -0.003 0.000 0.282 44 N C 0.757 176.315 175.510 0.080 0.000 1.351 44 N CA 0.395 53.508 53.050 0.104 0.000 0.936 44 N CB 0.874 39.436 38.487 0.124 0.000 1.274 44 N HN -0.025 nan 8.380 nan 0.000 0.489 45 T N 2.001 116.577 114.554 0.038 0.000 2.896 45 T HA -0.030 4.318 4.350 -0.003 0.000 0.263 45 T C 1.765 176.451 174.700 -0.024 0.000 1.050 45 T CA 1.172 63.273 62.100 0.000 0.000 1.140 45 T CB -0.058 68.805 68.868 -0.008 0.000 0.877 45 T HN 0.652 nan 8.240 nan 0.000 0.457 46 G N 0.602 109.396 108.800 -0.009 0.000 2.470 46 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.220 46 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.220 46 G C 1.579 176.460 174.900 -0.032 0.000 1.121 46 G CA 0.539 45.632 45.100 -0.012 0.000 0.766 46 G HN 0.402 nan 8.290 nan 0.000 0.553 47 V N 0.918 120.817 119.914 -0.025 0.000 2.256 47 V HA -0.032 4.086 4.120 -0.003 0.000 0.240 47 V C 2.820 178.820 176.094 -0.157 0.000 1.036 47 V CA 1.228 63.493 62.300 -0.059 0.000 1.008 47 V CB -0.451 31.389 31.823 0.028 0.000 0.648 47 V HN 0.339 nan 8.190 nan 0.000 0.453 48 L N -0.523 120.602 121.223 -0.163 0.000 2.263 48 L HA -0.232 4.106 4.340 -0.003 0.000 0.216 48 L C 2.402 179.176 176.870 -0.159 0.000 1.111 48 L CA 0.975 55.691 54.840 -0.206 0.000 0.773 48 L CB -0.685 41.277 42.059 -0.161 0.000 0.906 48 L HN 0.331 nan 8.230 nan 0.000 0.439 49 L N -0.711 120.433 121.223 -0.131 0.000 2.049 49 L HA -0.135 4.204 4.340 -0.003 0.000 0.203 49 L C 2.267 179.050 176.870 -0.145 0.000 1.074 49 L CA 1.402 56.174 54.840 -0.113 0.000 0.749 49 L CB -0.657 41.352 42.059 -0.084 0.000 0.907 49 L HN 0.095 nan 8.230 nan 0.000 0.439 50 L N -0.906 120.207 121.223 -0.182 0.000 2.012 50 L HA -0.217 4.121 4.340 -0.003 0.000 0.210 50 L C 2.358 179.092 176.870 -0.226 0.000 1.073 50 L CA 1.716 56.411 54.840 -0.242 0.000 0.748 50 L CB -0.711 41.169 42.059 -0.298 0.000 0.891 50 L HN 0.193 nan 8.230 nan 0.000 0.431 51 L N -1.284 119.727 121.223 -0.354 0.000 1.933 51 L HA -0.340 3.998 4.340 -0.003 0.000 0.220 51 L C 2.674 179.261 176.870 -0.472 0.000 1.078 51 L CA 1.955 56.422 54.840 -0.622 0.000 0.773 51 L CB -1.209 40.111 42.059 -1.231 0.000 0.890 51 L HN 0.441 nan 8.230 nan 0.000 0.434 52 S N -0.734 114.779 115.700 -0.312 0.000 2.425 52 S HA -0.392 4.076 4.470 -0.003 0.000 0.256 52 S C 2.266 176.881 174.600 0.026 0.000 1.101 52 S CA 2.459 60.632 58.200 -0.046 0.000 1.188 52 S CB -0.622 62.578 63.200 0.000 0.000 1.085 52 S HN 0.486 nan 8.310 nan 0.000 0.439 53 S N 0.386 116.090 115.700 0.007 0.000 2.365 53 S HA -0.113 4.355 4.470 -0.003 0.000 0.225 53 S C 1.803 176.575 174.600 0.287 0.000 1.039 53 S CA 1.707 59.985 58.200 0.130 0.000 1.033 53 S CB -0.701 62.538 63.200 0.065 0.000 0.887 53 S HN 0.608 nan 8.310 nan 0.000 0.447 54 I N 0.732 121.453 120.570 0.253 0.000 2.076 54 I HA -0.201 3.967 4.170 -0.003 0.000 0.237 54 I C 2.205 178.424 176.117 0.170 0.000 1.059 54 I CA 1.725 63.187 61.300 0.270 0.000 1.317 54 I CB -0.662 37.473 38.000 0.225 0.000 1.037 54 I HN 0.358 nan 8.210 nan 0.000 0.398 55 H N -0.396 118.706 119.070 0.052 0.000 2.539 55 H HA -0.206 4.348 4.556 -0.003 0.000 0.292 55 H C 1.647 177.004 175.328 0.048 0.000 1.069 55 H CA 1.049 57.117 56.048 0.032 0.000 1.244 55 H CB -0.538 29.273 29.762 0.083 0.000 1.365 55 H HN 0.343 nan 8.280 nan 0.000 0.575 56 F N 1.150 121.138 119.950 0.065 0.000 2.270 56 F HA -0.029 4.496 4.527 -0.003 0.000 0.295 56 F C 1.723 177.477 175.800 -0.077 0.000 1.087 56 F CA 0.646 58.655 58.000 0.016 0.000 1.365 56 F CB 0.294 39.321 39.000 0.044 0.000 1.056 56 F HN -0.031 nan 8.300 nan 0.000 0.506 57 Q N -0.794 118.929 119.800 -0.128 0.000 2.431 57 Q HA 0.028 4.366 4.340 -0.003 0.000 0.210 57 Q C 0.471 176.151 176.000 -0.533 0.000 0.958 57 Q CA 0.366 55.913 55.803 -0.426 0.000 0.957 57 Q CB -0.763 27.483 28.738 -0.819 0.000 1.007 57 Q HN 0.360 nan 8.270 nan 0.000 0.511 58 C N -0.644 118.445 119.300 -0.351 0.000 2.994 58 C HA 0.369 4.827 4.460 -0.003 0.000 0.250 58 C C 1.366 176.226 174.990 -0.217 0.000 1.814 58 C CA -0.033 58.821 59.018 -0.273 0.000 1.730 58 C CB -0.686 26.933 27.740 -0.201 0.000 3.258 58 C HN 0.544 nan 8.230 nan 0.000 0.472 59 R N 0.799 121.133 120.500 -0.277 0.000 4.004 59 R HA -0.289 4.050 4.340 -0.003 0.000 0.338 59 R C 0.654 176.851 176.300 -0.172 0.000 1.238 59 R CA 2.078 58.027 56.100 -0.253 0.000 1.029 59 R CB -2.677 27.509 30.300 -0.191 0.000 1.451 59 R HN 0.791 nan 8.270 nan 0.000 0.566 60 R N 1.026 121.446 120.500 -0.133 0.000 4.164 60 R HA 0.373 4.711 4.340 -0.003 0.000 0.195 60 R C 1.572 177.881 176.300 0.014 0.000 1.712 60 R CA 0.048 56.099 56.100 -0.082 0.000 1.457 60 R CB -0.271 29.942 30.300 -0.144 0.000 1.387 60 R HN 0.557 nan 8.270 nan 0.000 0.785 61 L N 0.025 121.248 121.223 -0.001 0.000 1.971 61 L HA -0.287 4.051 4.340 -0.003 0.000 0.215 61 L C 1.336 178.259 176.870 0.089 0.000 1.072 61 L CA 1.556 56.442 54.840 0.076 0.000 0.758 61 L CB -0.411 41.662 42.059 0.024 0.000 0.889 61 L HN 0.366 nan 8.230 nan 0.000 0.433 62 D N -0.211 120.208 120.400 0.031 0.000 2.126 62 D HA -0.193 4.445 4.640 -0.003 0.000 0.190 62 D C 2.336 178.701 176.300 0.109 0.000 1.001 62 D CA 1.133 55.152 54.000 0.033 0.000 0.841 62 D CB -0.160 40.634 40.800 -0.010 0.000 0.949 62 D HN 0.013 nan 8.370 nan 0.000 0.446 63 R N 0.186 120.768 120.500 0.137 0.000 2.189 63 R HA 0.016 4.354 4.340 -0.003 0.000 0.223 63 R C 2.176 178.799 176.300 0.538 0.000 1.092 63 R CA 0.461 56.751 56.100 0.316 0.000 0.989 63 R CB -0.800 29.661 30.300 0.268 0.000 0.876 63 R HN 0.156 nan 8.270 nan 0.000 0.457 64 S N -0.097 115.827 115.700 0.372 0.000 2.362 64 S HA 0.023 4.491 4.470 -0.003 0.000 0.221 64 S C 1.880 176.616 174.600 0.228 0.000 1.032 64 S CA 0.894 59.291 58.200 0.328 0.000 0.973 64 S CB 0.002 63.411 63.200 0.347 0.000 0.849 64 S HN 0.348 nan 8.310 nan 0.000 0.465 65 A N 0.253 123.171 122.820 0.164 0.000 2.015 65 A HA -0.028 4.290 4.320 -0.003 0.000 0.219 65 A C 1.813 179.433 177.584 0.059 0.000 1.163 65 A CA 1.832 53.918 52.037 0.081 0.000 0.646 65 A CB -1.104 17.907 19.000 0.019 0.000 0.806 65 A HN 0.843 nan 8.150 nan 0.000 0.448 66 H N -1.404 117.665 119.070 -0.002 0.000 2.299 66 H HA -0.091 4.463 4.556 -0.003 0.000 0.302 66 H C 1.517 176.720 175.328 -0.209 0.000 1.078 66 H CA 2.177 58.150 56.048 -0.125 0.000 1.323 66 H CB -0.389 29.259 29.762 -0.191 0.000 1.381 66 H HN 0.414 nan 8.280 nan 0.000 0.498 67 F N -0.287 119.624 119.950 -0.065 0.000 2.365 67 F HA -0.084 4.441 4.527 -0.003 0.000 0.300 67 F C 2.818 178.475 175.800 -0.239 0.000 1.090 67 F CA 1.007 58.870 58.000 -0.228 0.000 1.408 67 F CB -0.162 38.724 39.000 -0.190 0.000 1.060 67 F HN 0.190 nan 8.300 nan 0.000 0.534 68 S N -0.885 114.808 115.700 -0.012 0.000 2.387 68 S HA -0.124 4.344 4.470 -0.003 0.000 0.226 68 S C 2.148 176.652 174.600 -0.161 0.000 1.026 68 S CA 1.562 59.716 58.200 -0.077 0.000 0.972 68 S CB -0.253 62.920 63.200 -0.045 0.000 0.814 68 S HN 0.306 nan 8.310 nan 0.000 0.477 69 T N 2.516 116.961 114.554 -0.182 0.000 2.857 69 T HA 0.129 4.477 4.350 -0.003 0.000 0.266 69 T C 1.681 176.240 174.700 -0.236 0.000 1.048 69 T CA 0.646 62.623 62.100 -0.204 0.000 1.139 69 T CB -0.200 68.557 68.868 -0.184 0.000 0.874 69 T HN 0.261 nan 8.240 nan 0.000 0.455 70 L N 0.792 121.824 121.223 -0.319 0.000 2.083 70 L HA -0.102 4.236 4.340 -0.003 0.000 0.209 70 L C 3.036 179.811 176.870 -0.157 0.000 1.083 70 L CA 1.240 55.918 54.840 -0.269 0.000 0.752 70 L CB -0.713 41.120 42.059 -0.377 0.000 0.899 70 L HN 0.261 nan 8.230 nan 0.000 0.433 71 A N 0.312 123.037 122.820 -0.158 0.000 1.902 71 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 71 A C 2.180 179.686 177.584 -0.130 0.000 1.181 71 A CA 1.495 53.458 52.037 -0.123 0.000 0.623 71 A CB -0.551 18.371 19.000 -0.130 0.000 0.818 71 A HN 0.350 nan 8.150 nan 0.000 0.443 72 I N -0.156 120.300 120.570 -0.189 0.000 2.286 72 I HA -0.185 3.983 4.170 -0.003 0.000 0.245 72 I C 2.929 178.986 176.117 -0.099 0.000 1.104 72 I CA 1.466 62.646 61.300 -0.200 0.000 1.397 72 I CB -0.194 37.601 38.000 -0.342 0.000 1.072 72 I HN 0.393 nan 8.210 nan 0.000 0.417 73 K N -0.037 120.307 120.400 -0.093 0.000 2.574 73 K HA -0.081 4.237 4.320 -0.003 0.000 0.193 73 K C 1.714 178.300 176.600 -0.023 0.000 1.035 73 K CA 0.988 57.245 56.287 -0.051 0.000 0.982 73 K CB -0.386 32.079 32.500 -0.058 0.000 0.795 73 K HN 0.373 nan 8.250 nan 0.000 0.491 74 Q N -1.050 118.735 119.800 -0.026 0.000 2.214 74 Q HA 0.140 4.478 4.340 -0.003 0.000 0.229 74 Q C -0.515 175.486 176.000 0.001 0.000 0.835 74 Q CA 0.163 55.967 55.803 0.002 0.000 0.953 74 Q CB 0.802 29.550 28.738 0.017 0.000 1.131 74 Q HN 0.795 nan 8.270 nan 0.000 0.501 75 N N 0.019 118.713 118.700 -0.010 0.000 3.547 75 N HA 0.075 4.813 4.740 -0.003 0.000 0.203 75 N C -2.744 172.777 175.510 0.018 0.000 1.410 75 N CA -0.603 52.450 53.050 0.005 0.000 0.811 75 N CB 1.148 39.634 38.487 -0.000 0.000 1.665 75 N HN -0.283 nan 8.380 nan 0.000 0.686 76 P HA 0.052 nan 4.420 nan 0.000 0.244 76 P C 0.074 177.513 177.300 0.232 0.000 1.211 76 P CA 0.701 63.886 63.100 0.142 0.000 0.760 76 P CB 0.100 31.868 31.700 0.114 0.000 0.961 77 L N -1.591 119.722 121.223 0.149 0.000 3.110 77 L HA 0.237 4.575 4.340 -0.003 0.000 0.266 77 L C 0.267 177.206 176.870 0.116 0.000 1.257 77 L CA -0.143 54.777 54.840 0.133 0.000 1.038 77 L CB 0.218 42.312 42.059 0.059 0.000 1.395 77 L HN -0.079 nan 8.230 nan 0.000 0.566 78 L N 0.615 121.933 121.223 0.158 0.000 2.268 78 L HA 0.347 4.685 4.340 -0.003 0.000 0.289 78 L C 1.471 178.431 176.870 0.150 0.000 1.064 78 L CA -0.219 54.657 54.840 0.060 0.000 0.824 78 L CB 1.674 43.714 42.059 -0.031 0.000 1.202 78 L HN 0.261 nan 8.230 nan 0.000 0.433 79 A N 2.890 125.717 122.820 0.012 0.000 1.902 79 A HA -0.203 4.116 4.320 -0.003 0.000 0.217 79 A C 2.067 179.631 177.584 -0.034 0.000 1.181 79 A CA 1.649 53.673 52.037 -0.022 0.000 0.623 79 A CB -0.209 18.608 19.000 -0.304 0.000 0.818 79 A HN 0.858 nan 8.150 nan 0.000 0.443 80 E N -0.208 119.865 120.200 -0.211 0.000 2.038 80 E HA -0.148 4.201 4.350 -0.003 0.000 0.195 80 E C 2.156 178.779 176.600 0.039 0.000 1.000 80 E CA 1.193 57.540 56.400 -0.089 0.000 0.803 80 E CB -0.303 29.321 29.700 -0.126 0.000 0.750 80 E HN 0.540 nan 8.360 nan 0.000 0.448 81 A N -0.145 122.644 122.820 -0.052 0.000 1.986 81 A HA -0.205 4.113 4.320 -0.003 0.000 0.220 81 A C 1.755 179.248 177.584 -0.151 0.000 1.171 81 A CA 1.567 53.515 52.037 -0.148 0.000 0.640 81 A CB -0.825 17.999 19.000 -0.293 0.000 0.811 81 A HN 0.468 nan 8.150 nan 0.000 0.451 82 Y N -1.098 119.230 120.300 0.047 0.000 2.519 82 Y HA 0.023 4.572 4.550 -0.003 0.000 0.287 82 Y C 2.931 178.926 175.900 0.159 0.000 1.128 82 Y CA 0.841 58.994 58.100 0.089 0.000 1.282 82 Y CB -0.161 38.313 38.460 0.023 0.000 1.027 82 Y HN 0.344 nan 8.280 nan 0.000 0.551 83 S N 0.237 116.149 115.700 0.353 0.000 2.335 83 S HA -0.176 4.292 4.470 -0.003 0.000 0.217 83 S C 1.806 176.552 174.600 0.243 0.000 1.032 83 S CA 1.490 59.943 58.200 0.421 0.000 0.985 83 S CB -0.479 63.023 63.200 0.505 0.000 0.896 83 S HN 0.561 nan 8.310 nan 0.000 0.445 84 N N 0.917 119.679 118.700 0.103 0.000 2.037 84 N HA -0.158 4.580 4.740 -0.003 0.000 0.196 84 N C 1.825 177.315 175.510 -0.034 0.000 1.034 84 N CA 1.742 54.763 53.050 -0.047 0.000 0.861 84 N CB -0.424 38.026 38.487 -0.061 0.000 1.039 84 N HN 0.327 nan 8.380 nan 0.000 0.427 85 L N 0.495 121.725 121.223 0.012 0.000 2.079 85 L HA -0.130 4.209 4.340 -0.003 0.000 0.210 85 L C 2.635 179.508 176.870 0.004 0.000 1.081 85 L CA 1.171 56.035 54.840 0.039 0.000 0.752 85 L CB -0.798 41.275 42.059 0.024 0.000 0.896 85 L HN 0.316 nan 8.230 nan 0.000 0.433 86 G N -0.302 108.415 108.800 -0.138 0.000 2.432 86 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.219 86 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.219 86 G C 1.383 176.165 174.900 -0.197 0.000 1.135 86 G CA 0.687 45.489 45.100 -0.498 0.000 0.767 86 G HN 0.348 nan 8.290 nan 0.000 0.550 87 N N 0.245 118.979 118.700 0.057 0.000 2.300 87 N HA -0.053 4.685 4.740 -0.003 0.000 0.179 87 N C 2.228 177.857 175.510 0.197 0.000 1.016 87 N CA 0.688 53.796 53.050 0.095 0.000 0.876 87 N CB -0.289 38.052 38.487 -0.244 0.000 0.979 87 N HN 0.187 nan 8.380 nan 0.000 0.432 88 V N 0.585 120.602 119.914 0.172 0.000 2.548 88 V HA -0.173 3.945 4.120 -0.003 0.000 0.249 88 V C 1.597 177.754 176.094 0.104 0.000 1.055 88 V CA 1.216 63.660 62.300 0.241 0.000 1.065 88 V CB -0.587 31.313 31.823 0.129 0.000 0.681 88 V HN 0.205 nan 8.190 nan 0.000 0.462 89 Y N 0.395 120.656 120.300 -0.064 0.000 2.263 89 Y HA -0.120 4.428 4.550 -0.003 0.000 0.292 89 Y C 2.488 178.363 175.900 -0.041 0.000 1.130 89 Y CA 1.697 59.736 58.100 -0.101 0.000 1.179 89 Y CB -0.269 38.052 38.460 -0.233 0.000 0.998 89 Y HN 0.130 nan 8.280 nan 0.000 0.532 90 K N 0.692 121.185 120.400 0.155 0.000 2.057 90 K HA -0.226 4.092 4.320 -0.003 0.000 0.207 90 K C 1.737 178.411 176.600 0.124 0.000 1.049 90 K CA 1.931 58.302 56.287 0.140 0.000 0.931 90 K CB -0.079 32.540 32.500 0.198 0.000 0.714 90 K HN 0.388 nan 8.250 nan 0.000 0.440 91 E N 0.208 120.492 120.200 0.139 0.000 2.051 91 E HA -0.159 4.189 4.350 -0.003 0.000 0.192 91 E C 1.699 178.326 176.600 0.044 0.000 0.991 91 E CA 0.976 57.431 56.400 0.093 0.000 0.799 91 E CB -0.028 29.730 29.700 0.095 0.000 0.748 91 E HN 0.268 nan 8.360 nan 0.000 0.449 92 R N 0.193 120.708 120.500 0.025 0.000 2.366 92 R HA -0.017 4.321 4.340 -0.003 0.000 0.201 92 R C 1.128 177.435 176.300 0.012 0.000 1.057 92 R CA 0.471 56.566 56.100 -0.009 0.000 1.086 92 R CB -0.342 29.921 30.300 -0.063 0.000 0.914 92 R HN 0.299 nan 8.270 nan 0.000 0.476 93 G N 1.268 110.091 108.800 0.038 0.000 2.180 93 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.263 93 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.263 93 G C 0.079 175.010 174.900 0.052 0.000 0.989 93 G CA 0.220 45.347 45.100 0.045 0.000 0.692 93 G HN 0.479 nan 8.290 nan 0.000 0.526 94 Q N -0.115 119.725 119.800 0.065 0.000 2.844 94 Q HA 0.471 4.809 4.340 -0.003 0.000 0.235 94 Q C 1.487 177.548 176.000 0.102 0.000 1.336 94 Q CA -0.663 55.195 55.803 0.093 0.000 1.026 94 Q CB 0.356 29.173 28.738 0.133 0.000 1.513 94 Q HN 0.299 nan 8.270 nan 0.000 0.577 95 L N 1.021 122.285 121.223 0.068 0.000 2.056 95 L HA -0.222 4.116 4.340 -0.003 0.000 0.207 95 L C 2.260 179.146 176.870 0.026 0.000 1.078 95 L CA 1.702 56.573 54.840 0.052 0.000 0.749 95 L CB -0.413 41.678 42.059 0.054 0.000 0.901 95 L HN 0.496 nan 8.230 nan 0.000 0.433 96 Q N -0.237 119.582 119.800 0.031 0.000 2.061 96 Q HA -0.185 4.153 4.340 -0.003 0.000 0.204 96 Q C 2.150 178.142 176.000 -0.014 0.000 0.984 96 Q CA 1.326 57.139 55.803 0.016 0.000 0.846 96 Q CB -0.344 28.410 28.738 0.026 0.000 0.902 96 Q HN 0.507 nan 8.270 nan 0.000 0.421 97 E N 0.440 120.634 120.200 -0.010 0.000 2.106 97 E HA -0.087 4.261 4.350 -0.003 0.000 0.192 97 E C 1.882 178.273 176.600 -0.349 0.000 0.984 97 E CA 0.984 57.309 56.400 -0.126 0.000 0.806 97 E CB -0.189 29.478 29.700 -0.055 0.000 0.750 97 E HN 0.313 nan 8.360 nan 0.000 0.458 98 A N 1.404 124.049 122.820 -0.292 0.000 1.877 98 A HA -0.156 4.162 4.320 -0.003 0.000 0.216 98 A C 2.339 179.576 177.584 -0.577 0.000 1.186 98 A CA 1.160 52.892 52.037 -0.507 0.000 0.620 98 A CB -0.665 18.182 19.000 -0.256 0.000 0.822 98 A HN 0.155 nan 8.150 nan 0.000 0.443 99 I N -0.314 120.143 120.570 -0.189 0.000 2.179 99 I HA -0.289 3.879 4.170 -0.003 0.000 0.242 99 I C 2.606 178.708 176.117 -0.026 0.000 1.088 99 I CA 1.853 63.145 61.300 -0.013 0.000 1.357 99 I CB -0.443 37.575 38.000 0.031 0.000 1.051 99 I HN 0.640 nan 8.210 nan 0.000 0.409 100 E N 0.826 120.994 120.200 -0.053 0.000 2.097 100 E HA -0.298 4.050 4.350 -0.003 0.000 0.196 100 E C 2.076 178.609 176.600 -0.113 0.000 1.000 100 E CA 1.675 58.035 56.400 -0.067 0.000 0.804 100 E CB -0.231 29.424 29.700 -0.074 0.000 0.740 100 E HN 0.603 nan 8.360 nan 0.000 0.454 101 H N -1.387 117.536 119.070 -0.246 0.000 2.436 101 H HA -0.060 4.494 4.556 -0.003 0.000 0.294 101 H C 1.750 177.075 175.328 -0.004 0.000 1.048 101 H CA 1.344 57.287 56.048 -0.175 0.000 1.353 101 H CB -0.061 29.502 29.762 -0.332 0.000 1.414 101 H HN 0.405 nan 8.280 nan 0.000 0.536 102 Y N 0.993 121.333 120.300 0.065 0.000 2.263 102 Y HA -0.105 4.443 4.550 -0.003 0.000 0.292 102 Y C 2.672 178.545 175.900 -0.045 0.000 1.130 102 Y CA 0.202 58.306 58.100 0.005 0.000 1.179 102 Y CB 0.160 38.593 38.460 -0.045 0.000 0.998 102 Y HN 0.053 nan 8.280 nan 0.000 0.532 103 R N -0.806 119.758 120.500 0.107 0.000 2.092 103 R HA -0.170 4.168 4.340 -0.003 0.000 0.231 103 R C 1.990 178.268 176.300 -0.036 0.000 1.119 103 R CA 1.124 57.226 56.100 0.003 0.000 0.970 103 R CB -0.584 29.709 30.300 -0.011 0.000 0.864 103 R HN 0.456 nan 8.270 nan 0.000 0.440 104 H N 1.051 120.029 119.070 -0.154 0.000 2.261 104 H HA 0.006 4.560 4.556 -0.003 0.000 0.301 104 H C 1.920 177.100 175.328 -0.246 0.000 1.067 104 H CA 1.829 57.711 56.048 -0.276 0.000 1.297 104 H CB -0.074 29.397 29.762 -0.485 0.000 1.377 104 H HN 0.177 nan 8.280 nan 0.000 0.492 105 A N 1.065 123.918 122.820 0.055 0.000 2.093 105 A HA -0.161 4.157 4.320 -0.003 0.000 0.222 105 A C 2.712 180.340 177.584 0.074 0.000 1.162 105 A CA 1.476 53.589 52.037 0.128 0.000 0.655 105 A CB -0.819 18.384 19.000 0.337 0.000 0.805 105 A HN 0.457 nan 8.150 nan 0.000 0.461 106 L N -2.171 119.045 121.223 -0.011 0.000 2.375 106 L HA -0.047 4.291 4.340 -0.003 0.000 0.215 106 L C 3.219 180.027 176.870 -0.104 0.000 1.108 106 L CA 0.712 55.483 54.840 -0.117 0.000 0.830 106 L CB -0.394 41.491 42.059 -0.289 0.000 0.959 106 L HN 0.548 nan 8.230 nan 0.000 0.457 107 R N 0.746 121.168 120.500 -0.130 0.000 2.062 107 R HA -0.019 4.319 4.340 -0.003 0.000 0.226 107 R C 1.864 178.085 176.300 -0.133 0.000 1.125 107 R CA 1.144 57.147 56.100 -0.161 0.000 0.966 107 R CB -1.368 28.750 30.300 -0.303 0.000 0.861 107 R HN 0.289 nan 8.270 nan 0.000 0.433 108 L N -0.451 120.694 121.223 -0.130 0.000 2.191 108 L HA 0.043 4.381 4.340 -0.003 0.000 0.212 108 L C 1.360 178.192 176.870 -0.064 0.000 1.103 108 L CA 1.236 56.026 54.840 -0.082 0.000 0.769 108 L CB -0.039 41.998 42.059 -0.038 0.000 0.908 108 L HN 0.327 nan 8.230 nan 0.000 0.438 109 K N -0.393 119.970 120.400 -0.063 0.000 2.761 109 K HA 0.221 4.539 4.320 -0.003 0.000 0.257 109 K C -2.347 174.235 176.600 -0.030 0.000 1.053 109 K CA -1.244 55.007 56.287 -0.059 0.000 1.035 109 K CB 1.969 34.391 32.500 -0.131 0.000 1.267 109 K HN -0.296 nan 8.250 nan 0.000 0.505 110 P HA -0.100 nan 4.420 nan 0.000 0.226 110 P C 0.084 177.372 177.300 -0.021 0.000 1.153 110 P CA 0.862 64.006 63.100 0.074 0.000 0.777 110 P CB 0.196 31.992 31.700 0.160 0.000 0.794 111 D N -1.558 118.718 120.400 -0.206 0.000 2.388 111 D HA -0.045 4.593 4.640 -0.003 0.000 0.221 111 D C -0.102 176.070 176.300 -0.212 0.000 1.133 111 D CA -0.632 52.972 54.000 -0.659 0.000 0.831 111 D CB -0.975 39.612 40.800 -0.355 0.000 0.962 111 D HN 0.205 nan 8.370 nan 0.000 0.502 112 F N 1.929 121.754 119.950 -0.208 0.000 2.566 112 F HA 0.198 4.723 4.527 -0.003 0.000 0.349 112 F C 1.399 177.180 175.800 -0.032 0.000 1.245 112 F CA -0.826 57.092 58.000 -0.135 0.000 1.169 112 F CB 0.221 39.122 39.000 -0.166 0.000 1.470 112 F HN -0.230 nan 8.300 nan 0.000 0.634 113 I N 3.157 123.777 120.570 0.083 0.000 2.163 113 I HA -0.337 3.831 4.170 -0.003 0.000 0.243 113 I C 1.812 177.821 176.117 -0.181 0.000 1.085 113 I CA 1.287 62.615 61.300 0.046 0.000 1.347 113 I CB -0.298 37.719 38.000 0.028 0.000 1.044 113 I HN 0.530 nan 8.210 nan 0.000 0.408 114 D N 0.951 121.087 120.400 -0.440 0.000 2.190 114 D HA -0.160 4.478 4.640 -0.003 0.000 0.200 114 D C 2.122 177.946 176.300 -0.793 0.000 0.992 114 D CA 1.696 55.352 54.000 -0.573 0.000 0.854 114 D CB -0.405 40.065 40.800 -0.550 0.000 0.936 114 D HN 0.479 nan 8.370 nan 0.000 0.462 115 G N -0.308 107.744 108.800 -1.247 0.000 2.408 115 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.217 115 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.217 115 G C 1.450 175.969 174.900 -0.635 0.000 1.150 115 G CA 0.256 44.799 45.100 -0.928 0.000 0.776 115 G HN 0.292 nan 8.290 nan 0.000 0.542 116 Y N 0.528 120.585 120.300 -0.406 0.000 2.181 116 Y HA -0.047 4.502 4.550 -0.003 0.000 0.288 116 Y C 2.721 178.414 175.900 -0.345 0.000 1.146 116 Y CA 0.919 58.847 58.100 -0.286 0.000 1.164 116 Y CB -0.102 38.254 38.460 -0.172 0.000 0.982 116 Y HN 0.129 nan 8.280 nan 0.000 0.515 117 I N 0.016 120.486 120.570 -0.167 0.000 2.163 117 I HA -0.315 3.853 4.170 -0.003 0.000 0.240 117 I C 1.800 177.755 176.117 -0.270 0.000 1.081 117 I CA 1.611 62.809 61.300 -0.171 0.000 1.353 117 I CB -0.516 37.432 38.000 -0.086 0.000 1.054 117 I HN 0.307 nan 8.210 nan 0.000 0.407 118 N N 0.777 119.220 118.700 -0.429 0.000 2.043 118 N HA -0.243 4.495 4.740 -0.003 0.000 0.193 118 N C 1.877 177.049 175.510 -0.563 0.000 1.037 118 N CA 1.105 53.820 53.050 -0.558 0.000 0.851 118 N CB -0.217 37.662 38.487 -1.013 0.000 1.027 118 N HN 0.160 nan 8.380 nan 0.000 0.422 119 L N 1.395 122.207 121.223 -0.685 0.000 2.042 119 L HA -0.130 4.208 4.340 -0.003 0.000 0.210 119 L C 2.212 178.988 176.870 -0.157 0.000 1.076 119 L CA 1.499 56.174 54.840 -0.275 0.000 0.749 119 L CB -0.721 41.213 42.059 -0.209 0.000 0.893 119 L HN 0.128 nan 8.230 nan 0.000 0.432 120 A N -0.296 122.356 122.820 -0.280 0.000 1.892 120 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 120 A C 2.486 179.975 177.584 -0.158 0.000 1.188 120 A CA 2.337 54.154 52.037 -0.367 0.000 0.631 120 A CB -1.394 17.021 19.000 -0.976 0.000 0.822 120 A HN 0.633 nan 8.150 nan 0.000 0.447 121 A N -0.081 122.681 122.820 -0.097 0.000 1.852 121 A HA -0.010 4.308 4.320 -0.003 0.000 0.217 121 A C 2.597 180.214 177.584 0.055 0.000 1.215 121 A CA 3.090 55.138 52.037 0.018 0.000 0.641 121 A CB -1.417 17.601 19.000 0.029 0.000 0.838 121 A HN 1.334 nan 8.150 nan 0.000 0.450 122 A N -0.777 122.099 122.820 0.094 0.000 1.940 122 A HA -0.081 4.237 4.320 -0.003 0.000 0.219 122 A C 2.232 179.867 177.584 0.084 0.000 1.176 122 A CA 1.653 53.770 52.037 0.133 0.000 0.631 122 A CB -0.656 18.490 19.000 0.243 0.000 0.814 122 A HN 0.516 nan 8.150 nan 0.000 0.446 123 L N -0.548 120.708 121.223 0.054 0.000 1.989 123 L HA -0.203 4.135 4.340 -0.003 0.000 0.211 123 L C 2.607 179.499 176.870 0.037 0.000 1.071 123 L CA 1.611 56.472 54.840 0.034 0.000 0.749 123 L CB -0.699 41.360 42.059 0.001 0.000 0.890 123 L HN 0.295 nan 8.230 nan 0.000 0.431 124 V N 0.072 120.009 119.914 0.039 0.000 2.287 124 V HA -0.313 3.805 4.120 -0.003 0.000 0.248 124 V C 2.764 178.892 176.094 0.057 0.000 1.053 124 V CA 1.830 64.163 62.300 0.056 0.000 1.027 124 V CB -1.179 30.693 31.823 0.080 0.000 0.646 124 V HN 0.508 nan 8.190 nan 0.000 0.447 125 A N 0.093 122.950 122.820 0.062 0.000 1.986 125 A HA -0.119 4.199 4.320 -0.003 0.000 0.220 125 A C 2.210 179.826 177.584 0.053 0.000 1.171 125 A CA 2.129 54.203 52.037 0.061 0.000 0.640 125 A CB -0.635 18.407 19.000 0.070 0.000 0.811 125 A HN 0.667 nan 8.150 nan 0.000 0.451 126 A N -2.535 120.316 122.820 0.051 0.000 2.251 126 A HA 0.436 4.754 4.320 -0.003 0.000 0.209 126 A C 1.828 179.435 177.584 0.038 0.000 1.187 126 A CA 1.136 53.199 52.037 0.044 0.000 0.823 126 A CB -0.664 18.363 19.000 0.044 0.000 0.846 126 A HN 1.820 nan 8.150 nan 0.000 0.486 127 G N -0.417 108.406 108.800 0.039 0.000 2.349 127 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.213 127 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.213 127 G C 0.205 175.125 174.900 0.033 0.000 1.044 127 G CA 0.182 45.303 45.100 0.035 0.000 0.633 127 G HN 0.507 nan 8.290 nan 0.000 0.506 128 D N 2.040 122.459 120.400 0.031 0.000 2.357 128 D HA 0.294 4.932 4.640 -0.003 0.000 0.265 128 D C 1.930 178.248 176.300 0.030 0.000 1.334 128 D CA -0.154 53.863 54.000 0.027 0.000 0.984 128 D CB 0.155 40.969 40.800 0.023 0.000 1.077 128 D HN 0.196 nan 8.370 nan 0.000 0.514 129 M N 2.209 121.830 119.600 0.034 0.000 2.236 129 M HA -0.063 4.415 4.480 -0.003 0.000 0.266 129 M C 1.661 177.986 176.300 0.041 0.000 1.070 129 M CA 0.836 56.162 55.300 0.043 0.000 1.137 129 M CB -0.575 32.051 32.600 0.043 0.000 1.378 129 M HN 0.290 nan 8.290 nan 0.000 0.426 130 E N 0.552 120.770 120.200 0.030 0.000 2.051 130 E HA -0.077 4.271 4.350 -0.003 0.000 0.192 130 E C 2.212 178.826 176.600 0.023 0.000 0.991 130 E CA 1.585 58.001 56.400 0.026 0.000 0.799 130 E CB -0.825 28.886 29.700 0.019 0.000 0.748 130 E HN 0.547 nan 8.360 nan 0.000 0.449 131 G N 1.418 110.229 108.800 0.017 0.000 2.446 131 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.217 131 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.217 131 G C 1.777 176.672 174.900 -0.008 0.000 1.168 131 G CA 1.825 46.931 45.100 0.010 0.000 0.771 131 G HN 0.410 nan 8.290 nan 0.000 0.551 132 A N 0.236 123.046 122.820 -0.016 0.000 1.884 132 A HA -0.095 4.223 4.320 -0.003 0.000 0.219 132 A C 2.707 180.253 177.584 -0.063 0.000 1.197 132 A CA 2.656 54.645 52.037 -0.079 0.000 0.637 132 A CB -1.106 17.887 19.000 -0.011 0.000 0.827 132 A HN 0.982 nan 8.150 nan 0.000 0.450 133 V N -0.464 119.494 119.914 0.074 0.000 2.626 133 V HA -0.153 3.966 4.120 -0.003 0.000 0.252 133 V C 2.688 178.833 176.094 0.085 0.000 1.067 133 V CA 3.045 65.438 62.300 0.155 0.000 1.081 133 V CB -1.062 30.826 31.823 0.109 0.000 0.686 133 V HN 0.775 nan 8.190 nan 0.000 0.468 134 Q N -0.062 119.758 119.800 0.034 0.000 2.119 134 Q HA -0.027 4.311 4.340 -0.003 0.000 0.201 134 Q C 2.318 178.330 176.000 0.019 0.000 0.972 134 Q CA 2.344 58.161 55.803 0.025 0.000 0.847 134 Q CB -1.221 27.532 28.738 0.025 0.000 0.903 134 Q HN 1.035 nan 8.270 nan 0.000 0.433 135 A N -0.870 121.947 122.820 -0.005 0.000 1.930 135 A HA -0.039 4.279 4.320 -0.003 0.000 0.217 135 A C 2.152 179.697 177.584 -0.065 0.000 1.175 135 A CA 1.406 53.449 52.037 0.011 0.000 0.627 135 A CB -0.560 18.395 19.000 -0.073 0.000 0.815 135 A HN 0.733 nan 8.150 nan 0.000 0.443 136 Y N -0.719 119.576 120.300 -0.009 0.000 2.263 136 Y HA -0.149 4.399 4.550 -0.003 0.000 0.292 136 Y C 2.558 178.406 175.900 -0.085 0.000 1.130 136 Y CA 0.956 59.029 58.100 -0.044 0.000 1.179 136 Y CB -0.030 38.410 38.460 -0.033 0.000 0.998 136 Y HN 0.131 nan 8.280 nan 0.000 0.532 137 V N -0.938 119.022 119.914 0.076 0.000 2.295 137 V HA -0.297 3.821 4.120 -0.003 0.000 0.246 137 V C 2.157 178.192 176.094 -0.098 0.000 1.049 137 V CA 2.036 64.328 62.300 -0.014 0.000 1.024 137 V CB -0.769 31.041 31.823 -0.021 0.000 0.648 137 V HN 0.331 nan 8.190 nan 0.000 0.447 138 S N 0.616 116.213 115.700 -0.172 0.000 2.354 138 S HA -0.256 4.212 4.470 -0.003 0.000 0.219 138 S C 2.294 176.682 174.600 -0.353 0.000 1.035 138 S CA 1.633 59.625 58.200 -0.347 0.000 1.037 138 S CB -0.814 61.971 63.200 -0.690 0.000 0.956 138 S HN 0.659 nan 8.310 nan 0.000 0.428 139 A N 1.518 124.073 122.820 -0.442 0.000 1.915 139 A HA -0.167 4.151 4.320 -0.003 0.000 0.220 139 A C 2.179 179.745 177.584 -0.031 0.000 1.198 139 A CA 1.748 53.674 52.037 -0.186 0.000 0.647 139 A CB -1.002 17.990 19.000 -0.014 0.000 0.825 139 A HN 0.473 nan 8.150 nan 0.000 0.456 140 L N -1.418 119.786 121.223 -0.031 0.000 2.201 140 L HA -0.210 4.129 4.340 -0.003 0.000 0.212 140 L C 2.854 179.692 176.870 -0.052 0.000 1.105 140 L CA 1.284 56.108 54.840 -0.027 0.000 0.775 140 L CB -0.512 41.528 42.059 -0.031 0.000 0.913 140 L HN 0.516 nan 8.230 nan 0.000 0.440 141 Q N -0.748 118.988 119.800 -0.108 0.000 2.061 141 Q HA -0.230 4.109 4.340 -0.003 0.000 0.204 141 Q C 2.059 177.933 176.000 -0.211 0.000 0.984 141 Q CA 2.042 57.724 55.803 -0.201 0.000 0.846 141 Q CB -0.165 28.375 28.738 -0.330 0.000 0.902 141 Q HN 0.486 nan 8.270 nan 0.000 0.421 142 Y N -0.650 119.588 120.300 -0.102 0.000 2.373 142 Y HA -0.021 4.527 4.550 -0.003 0.000 0.293 142 Y C 0.863 176.743 175.900 -0.034 0.000 1.129 142 Y CA 0.395 58.462 58.100 -0.055 0.000 1.226 142 Y CB 0.441 38.878 38.460 -0.039 0.000 1.000 142 Y HN 0.041 nan 8.280 nan 0.000 0.549 143 N N -0.287 118.470 118.700 0.096 0.000 2.710 143 N HA 0.128 4.866 4.740 -0.003 0.000 0.244 143 N C -2.636 172.879 175.510 0.009 0.000 1.321 143 N CA -1.674 51.405 53.050 0.049 0.000 0.758 143 N CB 0.961 39.478 38.487 0.050 0.000 1.284 143 N HN -0.114 nan 8.380 nan 0.000 0.530 144 P HA 0.031 nan 4.420 nan 0.000 0.239 144 P C 0.018 177.316 177.300 -0.003 0.000 1.184 144 P CA 0.641 63.733 63.100 -0.014 0.000 0.760 144 P CB 0.594 32.282 31.700 -0.020 0.000 0.884 145 D N -0.386 120.015 120.400 0.001 0.000 2.354 145 D HA 0.075 4.713 4.640 -0.003 0.000 0.209 145 D C 0.988 177.271 176.300 -0.028 0.000 1.015 145 D CA 0.247 54.256 54.000 0.016 0.000 0.867 145 D CB -0.238 40.577 40.800 0.024 0.000 0.933 145 D HN 0.242 nan 8.370 nan 0.000 0.520 146 L N 2.701 123.875 121.223 -0.082 0.000 2.388 146 L HA 0.026 4.364 4.340 -0.003 0.000 0.252 146 L C 1.197 177.936 176.870 -0.218 0.000 1.357 146 L CA -0.382 54.340 54.840 -0.197 0.000 1.214 146 L CB -0.751 41.236 42.059 -0.121 0.000 1.392 146 L HN 0.131 nan 8.230 nan 0.000 0.432 147 Y N -1.074 119.133 120.300 -0.154 0.000 2.256 147 Y HA -0.239 4.309 4.550 -0.003 0.000 0.288 147 Y C 2.248 178.000 175.900 -0.246 0.000 1.155 147 Y CA 0.872 58.836 58.100 -0.227 0.000 1.203 147 Y CB -1.124 37.127 38.460 -0.348 0.000 0.980 147 Y HN 0.381 nan 8.280 nan 0.000 0.530 148 C N 0.153 119.195 119.300 -0.429 0.000 2.446 148 C HA -0.119 4.340 4.460 -0.003 0.000 0.277 148 C C 2.890 177.843 174.990 -0.061 0.000 1.275 148 C CA 1.035 59.970 59.018 -0.138 0.000 1.727 148 C CB -1.134 26.497 27.740 -0.181 0.000 2.010 148 C HN 0.572 nan 8.230 nan 0.000 0.486 149 V N 0.898 120.736 119.914 -0.127 0.000 2.343 149 V HA -0.199 3.920 4.120 -0.003 0.000 0.247 149 V C 2.713 178.670 176.094 -0.229 0.000 1.051 149 V CA 1.664 63.875 62.300 -0.148 0.000 1.036 149 V CB -0.680 31.114 31.823 -0.047 0.000 0.654 149 V HN 0.453 nan 8.190 nan 0.000 0.451 150 R N 0.001 120.426 120.500 -0.125 0.000 2.097 150 R HA -0.202 4.136 4.340 -0.003 0.000 0.236 150 R C 2.715 178.944 176.300 -0.119 0.000 1.135 150 R CA 2.008 58.039 56.100 -0.116 0.000 0.934 150 R CB -1.129 29.148 30.300 -0.038 0.000 0.846 150 R HN 0.545 nan 8.270 nan 0.000 0.431 151 S N 0.920 116.648 115.700 0.046 0.000 2.359 151 S HA -0.208 4.260 4.470 -0.003 0.000 0.223 151 S C 1.431 176.089 174.600 0.096 0.000 1.039 151 S CA 2.093 60.432 58.200 0.232 0.000 1.042 151 S CB -0.311 63.151 63.200 0.436 0.000 0.915 151 S HN 0.243 nan 8.310 nan 0.000 0.439 152 D N 0.711 121.079 120.400 -0.054 0.000 2.133 152 D HA -0.094 4.544 4.640 -0.003 0.000 0.195 152 D C 1.879 177.972 176.300 -0.344 0.000 0.997 152 D CA 1.207 55.105 54.000 -0.169 0.000 0.840 152 D CB -0.516 40.123 40.800 -0.269 0.000 0.947 152 D HN 0.379 nan 8.370 nan 0.000 0.452 153 L N 0.589 121.456 121.223 -0.594 0.000 1.989 153 L HA -0.032 4.306 4.340 -0.003 0.000 0.211 153 L C 2.243 178.951 176.870 -0.270 0.000 1.071 153 L CA 2.434 56.982 54.840 -0.486 0.000 0.749 153 L CB -1.139 40.679 42.059 -0.401 0.000 0.890 153 L HN 0.105 nan 8.230 nan 0.000 0.431 154 G N -0.711 107.879 108.800 -0.350 0.000 2.505 154 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.220 154 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.220 154 G C 1.400 176.130 174.900 -0.284 0.000 1.145 154 G CA 1.306 46.044 45.100 -0.604 0.000 0.761 154 G HN 0.660 nan 8.290 nan 0.000 0.571 155 N N -0.010 118.688 118.700 -0.003 0.000 2.084 155 N HA -0.029 4.709 4.740 -0.003 0.000 0.190 155 N C 2.236 177.779 175.510 0.055 0.000 1.030 155 N CA 0.751 53.881 53.050 0.135 0.000 0.849 155 N CB -0.198 38.375 38.487 0.143 0.000 1.012 155 N HN 0.241 nan 8.380 nan 0.000 0.423 156 L N 1.173 122.409 121.223 0.022 0.000 2.042 156 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 156 L C 2.239 179.119 176.870 0.017 0.000 1.076 156 L CA 0.949 55.817 54.840 0.047 0.000 0.749 156 L CB -0.394 41.722 42.059 0.095 0.000 0.893 156 L HN 0.234 nan 8.230 nan 0.000 0.432 157 L N -0.019 121.184 121.223 -0.033 0.000 1.970 157 L HA -0.273 4.065 4.340 -0.003 0.000 0.212 157 L C 3.235 180.088 176.870 -0.028 0.000 1.071 157 L CA 1.990 56.801 54.840 -0.050 0.000 0.751 157 L CB -1.119 40.870 42.059 -0.116 0.000 0.889 157 L HN 0.227 nan 8.230 nan 0.000 0.432 158 K N 0.520 120.909 120.400 -0.019 0.000 2.044 158 K HA -0.191 4.127 4.320 -0.003 0.000 0.210 158 K C 2.221 178.841 176.600 0.033 0.000 1.049 158 K CA 1.880 58.182 56.287 0.025 0.000 0.927 158 K CB -1.597 30.961 32.500 0.098 0.000 0.713 158 K HN 0.463 nan 8.250 nan 0.000 0.443 159 A N 0.586 123.432 122.820 0.043 0.000 2.032 159 A HA 0.017 4.335 4.320 -0.003 0.000 0.221 159 A C 2.223 179.827 177.584 0.032 0.000 1.165 159 A CA 1.623 53.687 52.037 0.044 0.000 0.645 159 A CB -0.290 18.742 19.000 0.054 0.000 0.807 159 A HN 0.485 nan 8.150 nan 0.000 0.453 160 L N -2.167 119.069 121.223 0.022 0.000 2.607 160 L HA 0.269 4.607 4.340 -0.003 0.000 0.228 160 L C 1.671 178.546 176.870 0.008 0.000 1.123 160 L CA 0.526 55.376 54.840 0.016 0.000 0.890 160 L CB -0.131 41.936 42.059 0.013 0.000 1.103 160 L HN 0.573 nan 8.230 nan 0.000 0.468 161 G N 0.965 109.768 108.800 0.006 0.000 2.194 161 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.236 161 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.236 161 G C 0.479 175.370 174.900 -0.013 0.000 0.987 161 G CA -0.397 44.703 45.100 -0.000 0.000 0.635 161 G HN 0.392 nan 8.290 nan 0.000 0.520 162 R N 1.231 121.718 120.500 -0.023 0.000 3.710 162 R HA 0.473 4.811 4.340 -0.003 0.000 0.201 162 R C 1.837 178.101 176.300 -0.061 0.000 1.641 162 R CA -0.358 55.717 56.100 -0.040 0.000 1.390 162 R CB -0.130 30.143 30.300 -0.045 0.000 1.341 162 R HN 0.380 nan 8.270 nan 0.000 0.728 163 L N 0.414 121.605 121.223 -0.054 0.000 2.017 163 L HA -0.201 4.137 4.340 -0.003 0.000 0.208 163 L C 2.172 178.973 176.870 -0.114 0.000 1.073 163 L CA 1.299 56.095 54.840 -0.074 0.000 0.745 163 L CB -0.292 41.728 42.059 -0.064 0.000 0.894 163 L HN 0.400 nan 8.230 nan 0.000 0.432 164 E N 0.548 120.688 120.200 -0.099 0.000 2.153 164 E HA -0.203 4.145 4.350 -0.003 0.000 0.194 164 E C 2.043 178.570 176.600 -0.122 0.000 0.988 164 E CA 1.212 57.547 56.400 -0.108 0.000 0.811 164 E CB 0.067 29.724 29.700 -0.073 0.000 0.746 164 E HN 0.429 nan 8.360 nan 0.000 0.466 165 E N -0.533 119.597 120.200 -0.117 0.000 2.112 165 E HA -0.086 4.262 4.350 -0.003 0.000 0.190 165 E C 2.031 178.508 176.600 -0.204 0.000 0.979 165 E CA 0.718 57.039 56.400 -0.131 0.000 0.814 165 E CB -0.121 29.516 29.700 -0.104 0.000 0.762 165 E HN 0.317 nan 8.360 nan 0.000 0.460 166 A N 2.312 124.994 122.820 -0.231 0.000 1.858 166 A HA -0.233 4.085 4.320 -0.003 0.000 0.216 166 A C 2.113 179.422 177.584 -0.458 0.000 1.190 166 A CA 1.741 53.534 52.037 -0.406 0.000 0.617 166 A CB -0.498 18.357 19.000 -0.242 0.000 0.827 166 A HN 0.094 nan 8.150 nan 0.000 0.443 167 K N -0.288 119.969 120.400 -0.239 0.000 2.173 167 K HA -0.197 4.121 4.320 -0.003 0.000 0.207 167 K C 1.969 178.456 176.600 -0.189 0.000 1.046 167 K CA 1.473 57.636 56.287 -0.205 0.000 0.929 167 K CB -0.301 32.030 32.500 -0.281 0.000 0.720 167 K HN 0.414 nan 8.250 nan 0.000 0.453 168 A N 0.409 123.109 122.820 -0.201 0.000 1.898 168 A HA -0.096 4.222 4.320 -0.003 0.000 0.214 168 A C 2.387 179.865 177.584 -0.176 0.000 1.183 168 A CA 1.255 53.197 52.037 -0.157 0.000 0.622 168 A CB -0.751 18.170 19.000 -0.131 0.000 0.824 168 A HN 0.542 nan 8.150 nan 0.000 0.444 169 C N -1.591 117.542 119.300 -0.279 0.000 2.432 169 C HA -0.115 4.343 4.460 -0.003 0.000 0.277 169 C C 2.481 177.361 174.990 -0.183 0.000 1.249 169 C CA 0.890 59.741 59.018 -0.278 0.000 1.725 169 C CB -1.803 25.686 27.740 -0.419 0.000 2.028 169 C HN 0.705 nan 8.230 nan 0.000 0.477 170 Y N 0.801 121.038 120.300 -0.106 0.000 2.070 170 Y HA -0.237 4.310 4.550 -0.004 0.000 0.280 170 Y C 2.544 178.344 175.900 -0.165 0.000 1.148 170 Y CA 1.033 59.063 58.100 -0.116 0.000 1.125 170 Y CB -0.613 37.746 38.460 -0.168 0.000 0.975 170 Y HN 0.181 nan 8.280 nan 0.000 0.492 171 L N 0.109 121.307 121.223 -0.042 0.000 2.081 171 L HA -0.271 4.067 4.340 -0.003 0.000 0.212 171 L C 2.467 179.281 176.870 -0.093 0.000 1.080 171 L CA 1.474 56.242 54.840 -0.120 0.000 0.754 171 L CB -0.382 41.619 42.059 -0.096 0.000 0.893 171 L HN 0.116 nan 8.230 nan 0.000 0.433 172 K N 0.089 120.449 120.400 -0.066 0.000 2.057 172 K HA -0.083 4.235 4.320 -0.003 0.000 0.206 172 K C 1.989 178.572 176.600 -0.028 0.000 1.050 172 K CA 1.533 57.790 56.287 -0.050 0.000 0.935 172 K CB -0.394 32.071 32.500 -0.057 0.000 0.715 172 K HN 0.235 nan 8.250 nan 0.000 0.439 173 A N 0.785 123.606 122.820 0.001 0.000 1.877 173 A HA -0.101 4.217 4.320 -0.003 0.000 0.216 173 A C 2.311 179.890 177.584 -0.008 0.000 1.186 173 A CA 1.757 53.821 52.037 0.045 0.000 0.620 173 A CB -0.736 18.363 19.000 0.164 0.000 0.822 173 A HN 0.332 nan 8.150 nan 0.000 0.443 174 I N -0.595 119.952 120.570 -0.039 0.000 2.208 174 I HA -0.284 3.884 4.170 -0.003 0.000 0.245 174 I C 2.600 178.679 176.117 -0.064 0.000 1.097 174 I CA 1.843 63.075 61.300 -0.113 0.000 1.363 174 I CB -0.311 37.400 38.000 -0.482 0.000 1.051 174 I HN 0.537 nan 8.210 nan 0.000 0.413 175 E N 0.473 120.633 120.200 -0.066 0.000 2.077 175 E HA -0.219 4.129 4.350 -0.003 0.000 0.193 175 E C 2.029 178.619 176.600 -0.016 0.000 0.989 175 E CA 1.929 58.312 56.400 -0.029 0.000 0.800 175 E CB 0.077 29.759 29.700 -0.030 0.000 0.746 175 E HN 0.431 nan 8.360 nan 0.000 0.452 176 T N -0.281 114.258 114.554 -0.024 0.000 2.867 176 T HA -0.156 4.192 4.350 -0.003 0.000 0.268 176 T C 0.894 175.553 174.700 -0.068 0.000 1.057 176 T CA 1.063 63.158 62.100 -0.009 0.000 1.136 176 T CB 0.035 68.929 68.868 0.044 0.000 0.874 176 T HN 0.033 nan 8.240 nan 0.000 0.466 177 Q N 0.242 119.931 119.800 -0.185 0.000 3.255 177 Q HA 0.297 4.635 4.340 -0.003 0.000 0.231 177 Q C -2.484 173.459 176.000 -0.095 0.000 0.935 177 Q CA -2.070 53.537 55.803 -0.326 0.000 0.714 177 Q CB 1.547 29.599 28.738 -1.144 0.000 1.345 177 Q HN -0.033 nan 8.270 nan 0.000 0.463 178 P HA -0.180 nan 4.420 nan 0.000 0.218 178 P C -0.046 177.444 177.300 0.317 0.000 1.154 178 P CA 2.185 65.408 63.100 0.205 0.000 0.872 178 P CB 0.087 31.879 31.700 0.154 0.000 0.790 179 N N -0.669 118.136 118.700 0.175 0.000 2.663 179 N HA 0.274 5.012 4.740 -0.003 0.000 0.250 179 N C -0.881 174.785 175.510 0.259 0.000 1.129 179 N CA -0.398 52.757 53.050 0.175 0.000 0.995 179 N CB -1.388 37.156 38.487 0.095 0.000 1.324 179 N HN 0.026 nan 8.380 nan 0.000 0.512 180 F N 1.410 121.458 119.950 0.163 0.000 3.483 180 F HA 0.546 5.071 4.527 -0.004 0.000 0.402 180 F C 0.922 176.928 175.800 0.343 0.000 1.202 180 F CA -1.023 57.065 58.000 0.147 0.000 1.337 180 F CB 0.415 39.400 39.000 -0.026 0.000 2.157 180 F HN 0.406 nan 8.300 nan 0.000 0.723 181 A N 2.568 125.436 122.820 0.080 0.000 1.917 181 A HA -0.143 4.175 4.320 -0.003 0.000 0.219 181 A C 1.956 179.632 177.584 0.154 0.000 1.182 181 A CA 2.587 54.728 52.037 0.173 0.000 0.633 181 A CB -0.880 18.313 19.000 0.322 0.000 0.819 181 A HN 0.596 nan 8.150 nan 0.000 0.448 182 V N 0.015 119.795 119.914 -0.223 0.000 2.250 182 V HA -0.364 3.754 4.120 -0.003 0.000 0.253 182 V C 2.986 178.974 176.094 -0.176 0.000 1.065 182 V CA 2.356 64.539 62.300 -0.194 0.000 1.039 182 V CB -1.779 29.697 31.823 -0.579 0.000 0.647 182 V HN 0.689 nan 8.190 nan 0.000 0.446 183 A N -0.342 122.297 122.820 -0.301 0.000 1.852 183 A HA -0.298 4.020 4.320 -0.003 0.000 0.217 183 A C 1.888 179.404 177.584 -0.113 0.000 1.215 183 A CA 2.559 54.584 52.037 -0.020 0.000 0.641 183 A CB -1.250 17.911 19.000 0.268 0.000 0.838 183 A HN 0.645 nan 8.150 nan 0.000 0.450 184 W N -0.062 121.189 121.300 -0.081 0.000 2.325 184 W HA -0.123 4.534 4.660 -0.004 0.000 0.299 184 W C 3.119 179.545 176.519 -0.156 0.000 1.215 184 W CA 2.092 59.395 57.345 -0.070 0.000 1.244 184 W CB -0.749 28.724 29.460 0.021 0.000 1.140 184 W HN 0.494 nan 8.180 nan 0.000 0.523 185 S N 0.387 116.133 115.700 0.076 0.000 2.368 185 S HA -0.180 4.288 4.470 -0.003 0.000 0.224 185 S C 1.728 176.304 174.600 -0.040 0.000 1.029 185 S CA 1.632 59.849 58.200 0.028 0.000 0.988 185 S CB -0.710 62.389 63.200 -0.168 0.000 0.838 185 S HN 0.304 nan 8.310 nan 0.000 0.462 186 N N 0.891 119.445 118.700 -0.244 0.000 2.142 186 N HA -0.066 4.672 4.740 -0.003 0.000 0.186 186 N C 1.710 176.843 175.510 -0.628 0.000 1.023 186 N CA 1.292 54.029 53.050 -0.521 0.000 0.852 186 N CB -0.393 37.471 38.487 -1.039 0.000 0.998 186 N HN 0.430 nan 8.380 nan 0.000 0.424 187 L N 1.477 122.319 121.223 -0.634 0.000 2.131 187 L HA 0.006 4.344 4.340 -0.003 0.000 0.210 187 L C 2.045 178.744 176.870 -0.284 0.000 1.092 187 L CA 1.590 56.172 54.840 -0.429 0.000 0.759 187 L CB -1.073 40.725 42.059 -0.435 0.000 0.903 187 L HN 0.101 nan 8.230 nan 0.000 0.435 188 G N -1.755 106.880 108.800 -0.276 0.000 2.448 188 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.218 188 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.218 188 G C 1.449 176.134 174.900 -0.359 0.000 1.135 188 G CA 0.840 45.684 45.100 -0.426 0.000 0.784 188 G HN 0.538 nan 8.290 nan 0.000 0.543 189 C N -0.188 119.035 119.300 -0.128 0.000 2.464 189 C HA 0.295 4.753 4.460 -0.003 0.000 0.278 189 C C 3.174 178.177 174.990 0.021 0.000 1.375 189 C CA 0.382 59.447 59.018 0.078 0.000 1.761 189 C CB -0.728 27.083 27.740 0.118 0.000 1.944 189 C HN 0.438 nan 8.230 nan 0.000 0.509 190 V N 0.095 119.966 119.914 -0.072 0.000 2.270 190 V HA -0.157 3.962 4.120 -0.003 0.000 0.245 190 V C 2.267 178.299 176.094 -0.104 0.000 1.043 190 V CA 2.308 64.539 62.300 -0.116 0.000 1.014 190 V CB -0.958 30.725 31.823 -0.234 0.000 0.645 190 V HN 0.386 nan 8.190 nan 0.000 0.447 191 F N 0.586 120.501 119.950 -0.059 0.000 2.120 191 F HA -0.254 4.271 4.527 -0.005 0.000 0.300 191 F C 2.467 178.248 175.800 -0.032 0.000 1.095 191 F CA 2.511 60.487 58.000 -0.039 0.000 1.249 191 F CB -0.488 38.492 39.000 -0.032 0.000 0.995 191 F HN 0.442 nan 8.300 nan 0.000 0.480 192 N N 0.706 119.503 118.700 0.161 0.000 2.069 192 N HA -0.203 4.535 4.740 -0.003 0.000 0.191 192 N C 1.729 177.285 175.510 0.077 0.000 1.031 192 N CA 1.576 54.691 53.050 0.109 0.000 0.852 192 N CB -0.403 38.179 38.487 0.159 0.000 1.018 192 N HN 0.177 nan 8.380 nan 0.000 0.423 193 A N -0.237 122.623 122.820 0.066 0.000 2.070 193 A HA -0.110 4.208 4.320 -0.003 0.000 0.220 193 A C 1.857 179.462 177.584 0.036 0.000 1.159 193 A CA 1.183 53.246 52.037 0.044 0.000 0.656 193 A CB -0.410 18.611 19.000 0.034 0.000 0.800 193 A HN 0.560 nan 8.150 nan 0.000 0.453 194 Q N -1.718 118.111 119.800 0.047 0.000 2.360 194 Q HA 0.264 4.603 4.340 -0.003 0.000 0.202 194 Q C 1.140 177.173 176.000 0.055 0.000 0.915 194 Q CA 0.309 56.142 55.803 0.050 0.000 0.943 194 Q CB 0.183 28.960 28.738 0.066 0.000 1.064 194 Q HN 0.827 nan 8.270 nan 0.000 0.511 195 G N 1.314 110.139 108.800 0.042 0.000 2.162 195 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.260 195 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.260 195 G C 0.087 174.985 174.900 -0.003 0.000 0.976 195 G CA -0.015 45.090 45.100 0.009 0.000 0.655 195 G HN 0.269 nan 8.290 nan 0.000 0.533 196 E N 0.546 120.779 120.200 0.055 0.000 2.261 196 E HA 0.339 4.687 4.350 -0.003 0.000 0.308 196 E C 2.028 178.599 176.600 -0.047 0.000 1.400 196 E CA -0.388 56.044 56.400 0.053 0.000 1.542 196 E CB -0.346 29.477 29.700 0.206 0.000 1.369 196 E HN 0.587 nan 8.360 nan 0.000 0.493 197 I N -0.612 119.838 120.570 -0.200 0.000 2.074 197 I HA -0.355 3.813 4.170 -0.003 0.000 0.238 197 I C 1.809 177.740 176.117 -0.311 0.000 1.037 197 I CA 1.889 62.979 61.300 -0.351 0.000 1.301 197 I CB -0.293 37.301 38.000 -0.677 0.000 1.016 197 I HN 0.460 nan 8.210 nan 0.000 0.400 198 W N 0.617 121.883 121.300 -0.057 0.000 2.331 198 W HA -0.186 4.472 4.660 -0.003 0.000 0.291 198 W C 2.433 178.866 176.519 -0.143 0.000 1.214 198 W CA 0.337 57.630 57.345 -0.086 0.000 1.228 198 W CB -0.642 28.762 29.460 -0.093 0.000 1.135 198 W HN 0.138 nan 8.180 nan 0.000 0.537 199 L N -0.147 121.038 121.223 -0.063 0.000 2.109 199 L HA -0.108 4.230 4.340 -0.003 0.000 0.207 199 L C 2.731 179.461 176.870 -0.233 0.000 1.086 199 L CA 1.044 55.672 54.840 -0.354 0.000 0.760 199 L CB -1.175 40.342 42.059 -0.903 0.000 0.910 199 L HN 0.015 nan 8.230 nan 0.000 0.437 200 A N 0.712 123.451 122.820 -0.134 0.000 1.845 200 A HA -0.215 4.103 4.320 -0.003 0.000 0.215 200 A C 2.212 179.637 177.584 -0.265 0.000 1.195 200 A CA 1.646 53.542 52.037 -0.235 0.000 0.616 200 A CB -0.777 18.168 19.000 -0.093 0.000 0.832 200 A HN 0.305 nan 8.150 nan 0.000 0.443 201 I N -1.139 119.434 120.570 0.004 0.000 2.145 201 I HA -0.366 3.802 4.170 -0.003 0.000 0.244 201 I C 2.547 178.676 176.117 0.020 0.000 1.075 201 I CA 2.219 63.585 61.300 0.110 0.000 1.332 201 I CB -0.585 37.476 38.000 0.103 0.000 1.033 201 I HN 0.629 nan 8.210 nan 0.000 0.410 202 H N 0.069 119.056 119.070 -0.137 0.000 2.387 202 H HA -0.194 4.361 4.556 -0.001 0.000 0.299 202 H C 2.299 177.445 175.328 -0.304 0.000 1.099 202 H CA 1.932 57.836 56.048 -0.240 0.000 1.315 202 H CB 0.059 29.610 29.762 -0.353 0.000 1.380 202 H HN 0.349 nan 8.280 nan 0.000 0.513 203 H N -0.985 118.042 119.070 -0.072 0.000 2.372 203 H HA -0.068 4.485 4.556 -0.004 0.000 0.301 203 H C 2.184 177.454 175.328 -0.097 0.000 1.065 203 H CA 1.316 57.363 56.048 -0.002 0.000 1.364 203 H CB -0.508 29.276 29.762 0.038 0.000 1.406 203 H HN 0.422 nan 8.280 nan 0.000 0.521 204 F N 1.495 121.429 119.950 -0.026 0.000 2.046 204 F HA -0.188 4.338 4.527 -0.002 0.000 0.297 204 F C 2.758 178.375 175.800 -0.305 0.000 1.123 204 F CA 0.825 58.704 58.000 -0.201 0.000 1.199 204 F CB -0.085 38.809 39.000 -0.177 0.000 0.972 204 F HN 0.147 nan 8.300 nan 0.000 0.474 205 E N 0.318 120.478 120.200 -0.067 0.000 2.171 205 E HA -0.292 4.056 4.350 -0.003 0.000 0.197 205 E C 1.970 178.388 176.600 -0.302 0.000 0.997 205 E CA 1.343 57.628 56.400 -0.191 0.000 0.810 205 E CB -0.065 29.522 29.700 -0.188 0.000 0.738 205 E HN 0.123 nan 8.360 nan 0.000 0.467 206 K N 0.447 120.608 120.400 -0.399 0.000 2.076 206 K HA -0.008 4.310 4.320 -0.003 0.000 0.204 206 K C 1.752 178.038 176.600 -0.523 0.000 1.051 206 K CA 1.169 57.105 56.287 -0.584 0.000 0.949 206 K CB -0.300 31.668 32.500 -0.887 0.000 0.726 206 K HN 0.079 nan 8.250 nan 0.000 0.443 207 A N 0.355 122.964 122.820 -0.352 0.000 1.859 207 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 207 A C 2.356 179.779 177.584 -0.268 0.000 1.198 207 A CA 2.111 53.981 52.037 -0.280 0.000 0.629 207 A CB -1.134 17.663 19.000 -0.339 0.000 0.830 207 A HN 0.129 nan 8.150 nan 0.000 0.446 208 V N -0.133 119.561 119.914 -0.366 0.000 2.255 208 V HA -0.255 3.863 4.120 -0.003 0.000 0.247 208 V C 2.751 178.731 176.094 -0.190 0.000 1.051 208 V CA 2.627 64.702 62.300 -0.375 0.000 1.018 208 V CB -1.084 30.357 31.823 -0.636 0.000 0.641 208 V HN 0.669 nan 8.190 nan 0.000 0.445 209 T N 0.196 114.626 114.554 -0.206 0.000 2.869 209 T HA -0.153 4.195 4.350 -0.003 0.000 0.270 209 T C 1.693 176.317 174.700 -0.127 0.000 1.082 209 T CA 1.392 63.401 62.100 -0.151 0.000 1.123 209 T CB -0.210 68.537 68.868 -0.202 0.000 0.856 209 T HN 0.335 nan 8.240 nan 0.000 0.499 210 L N -0.011 121.122 121.223 -0.149 0.000 2.168 210 L HA 0.183 4.521 4.340 -0.003 0.000 0.203 210 L C 0.833 177.701 176.870 -0.002 0.000 1.078 210 L CA 0.754 55.539 54.840 -0.091 0.000 0.780 210 L CB 0.117 42.099 42.059 -0.127 0.000 0.939 210 L HN 0.203 nan 8.230 nan 0.000 0.451 211 D N -0.980 119.448 120.400 0.047 0.000 2.375 211 D HA 0.195 4.833 4.640 -0.003 0.000 0.259 211 D C -2.001 174.376 176.300 0.129 0.000 1.235 211 D CA -1.716 52.340 54.000 0.094 0.000 0.924 211 D CB 1.486 42.358 40.800 0.120 0.000 1.143 211 D HN -0.204 nan 8.370 nan 0.000 0.529 212 P HA -0.142 nan 4.420 nan 0.000 0.218 212 P C 0.609 178.094 177.300 0.309 0.000 1.146 212 P CA 0.859 64.078 63.100 0.198 0.000 0.820 212 P CB 0.174 31.954 31.700 0.134 0.000 0.778 213 N N -1.726 117.096 118.700 0.203 0.000 2.383 213 N HA 0.005 4.744 4.740 -0.003 0.000 0.192 213 N C -0.071 175.568 175.510 0.214 0.000 1.141 213 N CA -0.062 53.098 53.050 0.183 0.000 0.851 213 N CB -0.195 38.343 38.487 0.086 0.000 0.976 213 N HN 0.101 nan 8.380 nan 0.000 0.465 214 F N 2.668 122.665 119.950 0.078 0.000 2.613 214 F HA -0.001 4.524 4.527 -0.003 0.000 0.341 214 F C 1.388 177.231 175.800 0.072 0.000 1.288 214 F CA -0.737 57.268 58.000 0.007 0.000 1.103 214 F CB -0.256 38.676 39.000 -0.113 0.000 1.423 214 F HN -0.034 nan 8.300 nan 0.000 0.651 215 L N 3.815 125.271 121.223 0.388 0.000 1.929 215 L HA -0.292 4.046 4.340 -0.003 0.000 0.229 215 L C 2.120 179.179 176.870 0.315 0.000 1.086 215 L CA 2.130 57.169 54.840 0.332 0.000 0.798 215 L CB -0.866 41.324 42.059 0.217 0.000 0.898 215 L HN 0.502 nan 8.230 nan 0.000 0.436 216 D N -0.342 120.241 120.400 0.305 0.000 2.254 216 D HA -0.285 4.353 4.640 -0.003 0.000 0.201 216 D C 1.986 178.227 176.300 -0.098 0.000 0.998 216 D CA 1.637 55.733 54.000 0.160 0.000 0.885 216 D CB -0.125 40.811 40.800 0.228 0.000 0.915 216 D HN 0.619 nan 8.370 nan 0.000 0.460 217 A N 0.339 122.989 122.820 -0.284 0.000 1.877 217 A HA -0.212 4.106 4.320 -0.003 0.000 0.216 217 A C 2.060 179.303 177.584 -0.569 0.000 1.186 217 A CA 1.180 52.764 52.037 -0.754 0.000 0.620 217 A CB -1.133 17.154 19.000 -1.188 0.000 0.822 217 A HN 0.297 nan 8.150 nan 0.000 0.443 218 Y N -0.065 120.103 120.300 -0.221 0.000 2.224 218 Y HA -0.159 4.390 4.550 -0.003 0.000 0.289 218 Y C 2.265 178.036 175.900 -0.215 0.000 1.146 218 Y CA 1.299 59.288 58.100 -0.186 0.000 1.182 218 Y CB -0.224 38.189 38.460 -0.078 0.000 0.983 218 Y HN 0.240 nan 8.280 nan 0.000 0.524 219 I N -0.365 120.187 120.570 -0.030 0.000 2.286 219 I HA -0.287 3.882 4.170 -0.003 0.000 0.245 219 I C 1.946 177.954 176.117 -0.181 0.000 1.104 219 I CA 1.011 62.286 61.300 -0.043 0.000 1.397 219 I CB -0.441 37.526 38.000 -0.056 0.000 1.072 219 I HN 0.279 nan 8.210 nan 0.000 0.417 220 N N 0.980 119.440 118.700 -0.400 0.000 2.142 220 N HA -0.151 4.587 4.740 -0.003 0.000 0.186 220 N C 1.889 176.885 175.510 -0.857 0.000 1.023 220 N CA 1.129 53.765 53.050 -0.689 0.000 0.852 220 N CB -0.330 37.478 38.487 -1.131 0.000 0.998 220 N HN 0.186 nan 8.380 nan 0.000 0.424 221 L N 1.315 122.015 121.223 -0.871 0.000 2.012 221 L HA -0.029 4.309 4.340 -0.003 0.000 0.210 221 L C 2.092 178.759 176.870 -0.338 0.000 1.073 221 L CA 1.913 56.462 54.840 -0.485 0.000 0.748 221 L CB -1.319 40.561 42.059 -0.298 0.000 0.891 221 L HN 0.126 nan 8.230 nan 0.000 0.431 222 G N -0.963 107.575 108.800 -0.437 0.000 2.422 222 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.218 222 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.218 222 G C 1.411 175.968 174.900 -0.572 0.000 1.146 222 G CA 0.949 45.586 45.100 -0.773 0.000 0.769 222 G HN 0.606 nan 8.290 nan 0.000 0.547 223 N N 0.180 118.721 118.700 -0.265 0.000 2.166 223 N HA -0.109 4.629 4.740 -0.003 0.000 0.186 223 N C 2.396 177.872 175.510 -0.056 0.000 1.019 223 N CA 1.490 54.514 53.050 -0.045 0.000 0.856 223 N CB -0.110 38.373 38.487 -0.007 0.000 0.993 223 N HN 0.355 nan 8.380 nan 0.000 0.426 224 V N -0.712 119.154 119.914 -0.080 0.000 2.323 224 V HA -0.073 4.045 4.120 -0.003 0.000 0.244 224 V C 1.939 177.966 176.094 -0.112 0.000 1.041 224 V CA 1.288 63.563 62.300 -0.042 0.000 1.025 224 V CB -0.957 30.909 31.823 0.072 0.000 0.656 224 V HN 0.160 nan 8.190 nan 0.000 0.451 225 L N 0.269 121.410 121.223 -0.137 0.000 2.191 225 L HA -0.106 4.232 4.340 -0.003 0.000 0.212 225 L C 2.652 179.415 176.870 -0.178 0.000 1.103 225 L CA 1.986 56.729 54.840 -0.162 0.000 0.769 225 L CB -0.677 41.289 42.059 -0.155 0.000 0.908 225 L HN 0.378 nan 8.230 nan 0.000 0.438 226 K N 0.750 121.084 120.400 -0.110 0.000 1.984 226 K HA -0.231 4.087 4.320 -0.003 0.000 0.209 226 K C 2.073 178.657 176.600 -0.027 0.000 1.046 226 K CA 1.625 57.929 56.287 0.028 0.000 0.934 226 K CB -0.260 32.329 32.500 0.148 0.000 0.717 226 K HN 0.039 nan 8.250 nan 0.000 0.438 227 E N 0.229 120.407 120.200 -0.037 0.000 2.118 227 E HA -0.101 4.247 4.350 -0.003 0.000 0.195 227 E C 1.554 178.071 176.600 -0.139 0.000 0.992 227 E CA 1.639 58.007 56.400 -0.053 0.000 0.804 227 E CB -0.540 29.132 29.700 -0.046 0.000 0.741 227 E HN 0.389 nan 8.360 nan 0.000 0.458 228 A N -0.083 122.608 122.820 -0.215 0.000 2.168 228 A HA 0.005 4.323 4.320 -0.003 0.000 0.215 228 A C 0.782 178.181 177.584 -0.308 0.000 1.152 228 A CA 0.969 52.834 52.037 -0.286 0.000 0.716 228 A CB -0.126 18.662 19.000 -0.355 0.000 0.794 228 A HN 0.238 nan 8.150 nan 0.000 0.465 229 R N -2.268 117.961 120.500 -0.453 0.000 3.908 229 R HA -0.147 4.191 4.340 -0.003 0.000 0.381 229 R C -0.524 175.106 176.300 -1.116 0.000 1.135 229 R CA 1.095 56.620 56.100 -0.957 0.000 0.990 229 R CB -2.588 27.400 30.300 -0.520 0.000 1.557 229 R HN 0.599 nan 8.270 nan 0.000 0.535 230 I N 1.282 121.478 120.570 -0.623 0.000 2.261 230 I HA 0.094 4.262 4.170 -0.003 0.000 0.285 230 I C 1.675 177.662 176.117 -0.217 0.000 1.113 230 I CA -0.246 60.853 61.300 -0.335 0.000 1.377 230 I CB -0.420 37.502 38.000 -0.131 0.000 1.530 230 I HN -0.008 nan 8.210 nan 0.000 0.607 231 F N 2.234 122.180 119.950 -0.007 0.000 2.065 231 F HA -0.322 4.204 4.527 -0.002 0.000 0.298 231 F C 2.595 178.392 175.800 -0.005 0.000 1.112 231 F CA 1.409 59.405 58.000 -0.007 0.000 1.212 231 F CB -0.368 38.641 39.000 0.015 0.000 0.975 231 F HN 0.527 nan 8.300 nan 0.000 0.476 232 D N 0.954 121.471 120.400 0.195 0.000 2.092 232 D HA -0.223 4.415 4.640 -0.003 0.000 0.193 232 D C 1.992 178.330 176.300 0.063 0.000 0.994 232 D CA 1.420 55.492 54.000 0.120 0.000 0.828 232 D CB -0.735 40.119 40.800 0.091 0.000 0.963 232 D HN 0.282 nan 8.370 nan 0.000 0.450 233 R N 0.834 121.352 120.500 0.030 0.000 2.081 233 R HA 0.004 4.342 4.340 -0.003 0.000 0.235 233 R C 2.610 178.872 176.300 -0.063 0.000 1.131 233 R CA 1.213 57.306 56.100 -0.011 0.000 0.960 233 R CB -0.652 29.638 30.300 -0.018 0.000 0.856 233 R HN 0.340 nan 8.270 nan 0.000 0.436 234 A N 0.849 123.627 122.820 -0.071 0.000 1.933 234 A HA -0.108 4.210 4.320 -0.003 0.000 0.218 234 A C 2.440 179.877 177.584 -0.245 0.000 1.175 234 A CA 1.383 53.300 52.037 -0.200 0.000 0.628 234 A CB -0.455 18.507 19.000 -0.062 0.000 0.814 234 A HN 0.095 nan 8.150 nan 0.000 0.444 235 V N -0.285 119.609 119.914 -0.034 0.000 2.229 235 V HA -0.194 3.924 4.120 -0.003 0.000 0.243 235 V C 3.042 179.136 176.094 -0.000 0.000 1.042 235 V CA 1.819 64.130 62.300 0.018 0.000 1.000 235 V CB -1.344 30.509 31.823 0.050 0.000 0.637 235 V HN 0.603 nan 8.190 nan 0.000 0.446 236 A N -0.158 122.662 122.820 -0.001 0.000 2.054 236 A HA -0.275 4.043 4.320 -0.003 0.000 0.223 236 A C 2.258 179.812 177.584 -0.050 0.000 1.169 236 A CA 2.633 54.663 52.037 -0.012 0.000 0.655 236 A CB -0.680 18.318 19.000 -0.004 0.000 0.812 236 A HN 0.665 nan 8.150 nan 0.000 0.462 237 A N -2.123 120.651 122.820 -0.077 0.000 1.911 237 A HA 0.139 4.457 4.320 -0.003 0.000 0.212 237 A C 2.046 179.595 177.584 -0.058 0.000 1.189 237 A CA 0.950 52.946 52.037 -0.068 0.000 0.639 237 A CB -0.591 18.341 19.000 -0.112 0.000 0.839 237 A HN 0.601 nan 8.150 nan 0.000 0.449 238 Y N 0.357 120.600 120.300 -0.096 0.000 2.145 238 Y HA -0.202 4.346 4.550 -0.003 0.000 0.286 238 Y C 2.332 178.133 175.900 -0.166 0.000 1.145 238 Y CA 0.992 59.005 58.100 -0.145 0.000 1.148 238 Y CB -0.231 38.126 38.460 -0.171 0.000 0.981 238 Y HN 0.176 nan 8.280 nan 0.000 0.507 239 L N -0.345 120.900 121.223 0.036 0.000 1.989 239 L HA -0.280 4.058 4.340 -0.003 0.000 0.211 239 L C 2.545 179.351 176.870 -0.107 0.000 1.071 239 L CA 1.539 56.361 54.840 -0.030 0.000 0.749 239 L CB -0.580 41.477 42.059 -0.004 0.000 0.890 239 L HN 0.141 nan 8.230 nan 0.000 0.431 240 R N 0.560 120.942 120.500 -0.197 0.000 2.200 240 R HA -0.152 4.186 4.340 -0.003 0.000 0.234 240 R C 2.019 178.074 176.300 -0.408 0.000 1.127 240 R CA 1.491 57.354 56.100 -0.394 0.000 0.989 240 R CB -0.431 29.432 30.300 -0.727 0.000 0.869 240 R HN 0.393 nan 8.270 nan 0.000 0.459 241 A N 0.153 122.835 122.820 -0.230 0.000 1.855 241 A HA -0.009 4.310 4.320 -0.003 0.000 0.213 241 A C 2.154 179.706 177.584 -0.054 0.000 1.195 241 A CA 1.169 53.161 52.037 -0.075 0.000 0.610 241 A CB -0.536 18.478 19.000 0.024 0.000 0.837 241 A HN 0.327 nan 8.150 nan 0.000 0.444 242 L N 0.749 121.924 121.223 -0.081 0.000 2.079 242 L HA -0.221 4.117 4.340 -0.003 0.000 0.210 242 L C 2.997 179.850 176.870 -0.029 0.000 1.081 242 L CA 1.663 56.460 54.840 -0.070 0.000 0.752 242 L CB -0.517 41.461 42.059 -0.135 0.000 0.896 242 L HN 0.633 nan 8.230 nan 0.000 0.433 243 S N -0.051 115.618 115.700 -0.052 0.000 2.399 243 S HA -0.144 4.324 4.470 -0.003 0.000 0.231 243 S C 1.862 176.452 174.600 -0.018 0.000 1.022 243 S CA 0.957 59.135 58.200 -0.037 0.000 0.983 243 S CB -0.448 62.713 63.200 -0.065 0.000 0.803 243 S HN 0.433 nan 8.310 nan 0.000 0.480 244 L N 0.516 121.728 121.223 -0.019 0.000 2.341 244 L HA 0.262 4.600 4.340 -0.003 0.000 0.214 244 L C 1.226 178.124 176.870 0.047 0.000 1.115 244 L CA 0.612 55.465 54.840 0.022 0.000 0.820 244 L CB 0.113 42.205 42.059 0.054 0.000 0.944 244 L HN 0.393 nan 8.230 nan 0.000 0.452 245 S N -1.097 114.633 115.700 0.050 0.000 2.488 245 S HA 0.301 4.769 4.470 -0.003 0.000 0.151 245 S C -2.111 172.537 174.600 0.080 0.000 1.401 245 S CA -0.880 57.365 58.200 0.075 0.000 1.221 245 S CB 0.562 63.835 63.200 0.121 0.000 1.407 245 S HN -0.165 nan 8.310 nan 0.000 0.406 246 P HA -0.111 nan 4.420 nan 0.000 0.223 246 P C 0.815 178.211 177.300 0.160 0.000 1.140 246 P CA 1.158 64.314 63.100 0.094 0.000 0.783 246 P CB -0.080 31.662 31.700 0.070 0.000 0.759 247 N N -3.066 115.713 118.700 0.132 0.000 2.254 247 N HA -0.088 4.650 4.740 -0.003 0.000 0.190 247 N C 0.632 176.245 175.510 0.173 0.000 1.107 247 N CA 0.078 53.209 53.050 0.134 0.000 0.869 247 N CB -1.314 37.208 38.487 0.058 0.000 0.983 247 N HN 0.059 nan 8.380 nan 0.000 0.487 248 H N 1.165 120.284 119.070 0.083 0.000 3.248 248 H HA 0.135 4.689 4.556 -0.003 0.000 0.258 248 H C 1.096 176.505 175.328 0.134 0.000 0.923 248 H CA 0.532 56.614 56.048 0.058 0.000 1.416 248 H CB 0.522 30.280 29.762 -0.005 0.000 1.523 248 H HN 0.357 nan 8.280 nan 0.000 0.528 249 A N 4.993 127.981 122.820 0.279 0.000 1.902 249 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 249 A C 2.557 180.301 177.584 0.267 0.000 1.181 249 A CA 1.433 53.623 52.037 0.254 0.000 0.623 249 A CB -0.454 18.605 19.000 0.098 0.000 0.818 249 A HN 0.548 nan 8.150 nan 0.000 0.443 250 V N -0.401 119.718 119.914 0.342 0.000 2.358 250 V HA -0.214 3.904 4.120 -0.003 0.000 0.246 250 V C 2.558 178.627 176.094 -0.042 0.000 1.047 250 V CA 1.806 64.206 62.300 0.168 0.000 1.035 250 V CB -0.857 31.102 31.823 0.226 0.000 0.658 250 V HN 0.355 nan 8.190 nan 0.000 0.452 251 V N -0.210 119.576 119.914 -0.213 0.000 2.282 251 V HA -0.329 3.789 4.120 -0.003 0.000 0.249 251 V C 2.439 178.256 176.094 -0.462 0.000 1.057 251 V CA 2.264 64.261 62.300 -0.505 0.000 1.032 251 V CB -0.928 30.556 31.823 -0.566 0.000 0.645 251 V HN 0.616 nan 8.190 nan 0.000 0.447 252 H N 0.371 119.334 119.070 -0.178 0.000 2.265 252 H HA -0.160 4.394 4.556 -0.003 0.000 0.295 252 H C 2.452 177.686 175.328 -0.156 0.000 1.084 252 H CA 2.028 57.996 56.048 -0.133 0.000 1.261 252 H CB -0.938 28.799 29.762 -0.040 0.000 1.360 252 H HN 0.494 nan 8.280 nan 0.000 0.487 253 G N 0.944 109.761 108.800 0.028 0.000 2.499 253 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.221 253 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.221 253 G C 1.666 176.511 174.900 -0.090 0.000 1.109 253 G CA 0.818 45.908 45.100 -0.016 0.000 0.749 253 G HN 0.391 nan 8.290 nan 0.000 0.568 254 N N -0.195 118.365 118.700 -0.232 0.000 2.278 254 N HA -0.004 4.734 4.740 -0.003 0.000 0.181 254 N C 2.057 177.317 175.510 -0.417 0.000 1.023 254 N CA 0.538 53.398 53.050 -0.317 0.000 0.862 254 N CB -0.314 37.876 38.487 -0.496 0.000 1.003 254 N HN 0.245 nan 8.380 nan 0.000 0.431 255 L N 1.972 122.795 121.223 -0.667 0.000 2.012 255 L HA -0.070 4.268 4.340 -0.003 0.000 0.210 255 L C 2.132 178.748 176.870 -0.423 0.000 1.073 255 L CA 1.715 56.222 54.840 -0.554 0.000 0.748 255 L CB -1.157 40.612 42.059 -0.483 0.000 0.891 255 L HN 0.109 nan 8.230 nan 0.000 0.431 256 A N -1.195 121.526 122.820 -0.164 0.000 1.892 256 A HA -0.317 4.002 4.320 -0.003 0.000 0.218 256 A C 2.532 180.148 177.584 0.054 0.000 1.188 256 A CA 1.985 54.059 52.037 0.061 0.000 0.631 256 A CB -1.691 17.357 19.000 0.080 0.000 0.822 256 A HN 0.673 nan 8.150 nan 0.000 0.447 257 C N -1.294 118.005 119.300 -0.001 0.000 2.401 257 C HA -0.047 4.411 4.460 -0.003 0.000 0.276 257 C C 2.911 177.887 174.990 -0.023 0.000 1.233 257 C CA 1.435 60.482 59.018 0.048 0.000 1.753 257 C CB -1.431 26.334 27.740 0.041 0.000 2.029 257 C HN 0.611 nan 8.230 nan 0.000 0.478 258 V N -1.770 118.081 119.914 -0.105 0.000 2.626 258 V HA -0.166 3.952 4.120 -0.003 0.000 0.252 258 V C 2.095 178.050 176.094 -0.232 0.000 1.067 258 V CA 2.083 64.233 62.300 -0.249 0.000 1.081 258 V CB -0.944 30.843 31.823 -0.060 0.000 0.686 258 V HN 0.683 nan 8.190 nan 0.000 0.468 259 Y N -2.026 118.234 120.300 -0.066 0.000 2.220 259 Y HA -0.175 4.374 4.550 -0.003 0.000 0.291 259 Y C 2.493 178.387 175.900 -0.011 0.000 1.129 259 Y CA 1.608 59.688 58.100 -0.033 0.000 1.161 259 Y CB -0.010 38.460 38.460 0.016 0.000 0.997 259 Y HN 0.472 nan 8.280 nan 0.000 0.522 260 Y N 1.461 121.788 120.300 0.044 0.000 2.293 260 Y HA -0.184 4.364 4.550 -0.003 0.000 0.291 260 Y C 2.066 177.913 175.900 -0.088 0.000 1.137 260 Y CA 1.135 59.224 58.100 -0.017 0.000 1.202 260 Y CB -0.280 38.171 38.460 -0.015 0.000 0.990 260 Y HN 0.067 nan 8.280 nan 0.000 0.537 261 E N 0.121 120.117 120.200 -0.340 0.000 2.076 261 E HA -0.185 4.163 4.350 -0.003 0.000 0.190 261 E C 2.099 178.441 176.600 -0.430 0.000 0.979 261 E CA 0.950 57.036 56.400 -0.523 0.000 0.807 261 E CB -0.292 28.986 29.700 -0.702 0.000 0.761 261 E HN 0.628 nan 8.360 nan 0.000 0.454 262 Q N -0.581 118.984 119.800 -0.391 0.000 2.297 262 Q HA -0.103 4.235 4.340 -0.003 0.000 0.208 262 Q C 0.608 176.563 176.000 -0.075 0.000 0.981 262 Q CA 1.072 56.766 55.803 -0.182 0.000 0.876 262 Q CB 0.103 28.814 28.738 -0.045 0.000 0.921 262 Q HN 0.425 nan 8.270 nan 0.000 0.446 263 G N -0.063 108.689 108.800 -0.080 0.000 2.145 263 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.176 263 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.176 263 G C -0.131 174.779 174.900 0.017 0.000 1.013 263 G CA -0.375 44.704 45.100 -0.034 0.000 0.689 263 G HN 0.233 nan 8.290 nan 0.000 0.506 264 L N 1.229 122.483 121.223 0.051 0.000 2.825 264 L HA 0.407 4.745 4.340 -0.003 0.000 0.236 264 L C 1.965 178.888 176.870 0.087 0.000 1.301 264 L CA -0.711 54.148 54.840 0.031 0.000 0.977 264 L CB 0.094 42.125 42.059 -0.046 0.000 1.300 264 L HN 0.187 nan 8.230 nan 0.000 0.486 265 I N 0.529 121.183 120.570 0.141 0.000 2.399 265 I HA -0.322 3.846 4.170 -0.003 0.000 0.254 265 I C 2.283 178.419 176.117 0.032 0.000 1.146 265 I CA 1.458 62.856 61.300 0.162 0.000 1.412 265 I CB -0.165 37.930 38.000 0.159 0.000 1.076 265 I HN 0.656 nan 8.210 nan 0.000 0.432 266 D N 1.488 121.892 120.400 0.007 0.000 2.085 266 D HA -0.201 4.437 4.640 -0.003 0.000 0.199 266 D C 2.209 178.483 176.300 -0.043 0.000 0.981 266 D CA 1.058 55.042 54.000 -0.026 0.000 0.834 266 D CB -0.761 40.019 40.800 -0.033 0.000 0.992 266 D HN 0.352 nan 8.370 nan 0.000 0.457 267 L N 0.475 121.652 121.223 -0.077 0.000 2.261 267 L HA -0.120 4.218 4.340 -0.003 0.000 0.216 267 L C 2.650 179.509 176.870 -0.018 0.000 1.114 267 L CA 1.037 55.803 54.840 -0.124 0.000 0.777 267 L CB -0.248 41.597 42.059 -0.358 0.000 0.910 267 L HN 0.121 nan 8.230 nan 0.000 0.440 268 A N 0.100 122.942 122.820 0.037 0.000 1.855 268 A HA -0.188 4.130 4.320 -0.003 0.000 0.215 268 A C 2.489 180.072 177.584 -0.001 0.000 1.191 268 A CA 2.062 54.146 52.037 0.079 0.000 0.613 268 A CB -1.164 17.877 19.000 0.067 0.000 0.829 268 A HN 0.307 nan 8.150 nan 0.000 0.442 269 I N 0.373 120.915 120.570 -0.046 0.000 2.194 269 I HA -0.245 3.923 4.170 -0.003 0.000 0.246 269 I C 2.301 178.396 176.117 -0.037 0.000 1.093 269 I CA 2.962 64.226 61.300 -0.061 0.000 1.355 269 I CB -1.224 36.738 38.000 -0.064 0.000 1.046 269 I HN 0.601 nan 8.210 nan 0.000 0.413 270 D N 0.109 120.494 120.400 -0.026 0.000 2.077 270 D HA -0.184 4.454 4.640 -0.003 0.000 0.196 270 D C 2.170 178.467 176.300 -0.004 0.000 0.986 270 D CA 2.388 56.376 54.000 -0.021 0.000 0.829 270 D CB -0.311 40.473 40.800 -0.027 0.000 0.983 270 D HN 0.470 nan 8.370 nan 0.000 0.453 271 T N -0.863 113.713 114.554 0.038 0.000 2.867 271 T HA -0.126 4.222 4.350 -0.003 0.000 0.268 271 T C 2.120 176.845 174.700 0.042 0.000 1.057 271 T CA 1.814 63.962 62.100 0.080 0.000 1.136 271 T CB -1.032 67.962 68.868 0.210 0.000 0.874 271 T HN 0.420 nan 8.240 nan 0.000 0.466 272 Y N 1.445 121.758 120.300 0.022 0.000 2.181 272 Y HA 0.016 4.564 4.550 -0.003 0.000 0.288 272 Y C 2.927 178.812 175.900 -0.025 0.000 1.146 272 Y CA 2.003 60.101 58.100 -0.004 0.000 1.164 272 Y CB -1.480 36.961 38.460 -0.032 0.000 0.982 272 Y HN 0.493 nan 8.280 nan 0.000 0.515 273 R N 0.199 120.678 120.500 -0.035 0.000 2.075 273 R HA -0.121 4.217 4.340 -0.003 0.000 0.230 273 R C 2.594 178.856 176.300 -0.064 0.000 1.140 273 R CA 3.155 59.228 56.100 -0.045 0.000 0.928 273 R CB -1.791 28.483 30.300 -0.043 0.000 0.834 273 R HN 0.977 nan 8.270 nan 0.000 0.429 274 R N 0.388 120.836 120.500 -0.086 0.000 2.153 274 R HA 0.023 4.361 4.340 -0.003 0.000 0.252 274 R C 2.833 179.010 176.300 -0.205 0.000 1.158 274 R CA 2.623 58.632 56.100 -0.152 0.000 0.975 274 R CB -1.706 28.477 30.300 -0.195 0.000 0.871 274 R HN 1.023 nan 8.270 nan 0.000 0.450 275 A N 0.972 123.698 122.820 -0.156 0.000 1.883 275 A HA -0.038 4.280 4.320 -0.003 0.000 0.217 275 A C 2.483 180.035 177.584 -0.053 0.000 1.186 275 A CA 1.587 53.570 52.037 -0.089 0.000 0.624 275 A CB -0.357 18.652 19.000 0.015 0.000 0.822 275 A HN 0.562 nan 8.150 nan 0.000 0.444 276 I N -0.167 120.377 120.570 -0.043 0.000 2.194 276 I HA -0.304 3.864 4.170 -0.003 0.000 0.246 276 I C 3.058 179.154 176.117 -0.036 0.000 1.093 276 I CA 1.765 63.046 61.300 -0.030 0.000 1.355 276 I CB -0.824 37.159 38.000 -0.029 0.000 1.046 276 I HN 0.581 nan 8.210 nan 0.000 0.413 277 E N 1.250 121.417 120.200 -0.055 0.000 2.097 277 E HA -0.224 4.124 4.350 -0.003 0.000 0.196 277 E C 2.393 178.966 176.600 -0.045 0.000 1.000 277 E CA 2.163 58.532 56.400 -0.052 0.000 0.804 277 E CB -1.500 28.160 29.700 -0.067 0.000 0.740 277 E HN 0.511 nan 8.360 nan 0.000 0.454 278 L N -1.634 119.556 121.223 -0.056 0.000 2.191 278 L HA 0.443 4.782 4.340 -0.003 0.000 0.212 278 L C 2.338 179.201 176.870 -0.012 0.000 1.103 278 L CA 2.852 57.674 54.840 -0.030 0.000 0.769 278 L CB -1.552 40.499 42.059 -0.014 0.000 0.908 278 L HN 1.261 nan 8.230 nan 0.000 0.438 279 Q N -1.487 118.306 119.800 -0.011 0.000 3.429 279 Q HA 0.456 4.794 4.340 -0.003 0.000 0.190 279 Q C -2.268 173.729 176.000 -0.004 0.000 0.807 279 Q CA -0.191 55.610 55.803 -0.004 0.000 0.854 279 Q CB -0.427 28.314 28.738 0.005 0.000 1.481 279 Q HN 0.387 nan 8.270 nan 0.000 0.463 280 P HA -0.042 nan 4.420 nan 0.000 0.261 280 P C 1.053 178.352 177.300 -0.002 0.000 1.277 280 P CA 2.189 65.284 63.100 -0.008 0.000 0.748 280 P CB -0.356 31.337 31.700 -0.010 0.000 1.062 281 H N -2.801 116.271 119.070 0.003 0.000 2.460 281 H HA 0.283 4.837 4.556 -0.003 0.000 0.297 281 H C 1.296 176.632 175.328 0.014 0.000 1.023 281 H CA 0.209 56.262 56.048 0.008 0.000 1.321 281 H CB -0.911 28.857 29.762 0.010 0.000 1.455 281 H HN 0.146 nan 8.280 nan 0.000 0.539 282 F N 3.426 123.385 119.950 0.016 0.000 2.258 282 F HA 0.174 4.699 4.527 -0.003 0.000 0.342 282 F C -0.385 175.426 175.800 0.019 0.000 1.093 282 F CA -0.884 57.129 58.000 0.022 0.000 0.882 282 F CB -1.184 37.829 39.000 0.021 0.000 0.852 282 F HN 0.528 nan 8.300 nan 0.000 0.525 283 P HA -0.107 nan 4.420 nan 0.000 0.215 283 P C 1.363 178.677 177.300 0.024 0.000 1.157 283 P CA 1.910 65.025 63.100 0.026 0.000 0.859 283 P CB -0.298 31.430 31.700 0.046 0.000 0.786 284 D N 0.485 120.911 120.400 0.043 0.000 2.158 284 D HA -0.176 4.462 4.640 -0.003 0.000 0.197 284 D C 2.166 178.475 176.300 0.016 0.000 0.995 284 D CA 1.981 56.006 54.000 0.041 0.000 0.846 284 D CB -1.071 39.765 40.800 0.061 0.000 0.941 284 D HN 0.264 nan 8.370 nan 0.000 0.456 285 A N -0.968 121.859 122.820 0.012 0.000 1.972 285 A HA 0.212 4.530 4.320 -0.003 0.000 0.219 285 A C 2.538 180.110 177.584 -0.019 0.000 1.169 285 A CA 2.743 54.779 52.037 -0.002 0.000 0.635 285 A CB -1.202 17.799 19.000 0.002 0.000 0.810 285 A HN 1.151 nan 8.150 nan 0.000 0.446 286 Y N -0.746 119.543 120.300 -0.018 0.000 2.130 286 Y HA -0.194 4.354 4.550 -0.003 0.000 0.287 286 Y C 3.113 178.988 175.900 -0.041 0.000 1.124 286 Y CA 1.664 59.746 58.100 -0.029 0.000 1.118 286 Y CB -1.712 36.735 38.460 -0.022 0.000 0.994 286 Y HN 0.686 nan 8.280 nan 0.000 0.497 287 C N 1.046 120.324 119.300 -0.038 0.000 2.422 287 C HA -0.058 4.400 4.460 -0.003 0.000 0.279 287 C C 2.813 177.770 174.990 -0.056 0.000 1.305 287 C CA 1.001 59.990 59.018 -0.049 0.000 1.757 287 C CB -2.241 25.464 27.740 -0.058 0.000 1.962 287 C HN 0.842 nan 8.230 nan 0.000 0.499 288 N N 1.380 120.051 118.700 -0.049 0.000 2.223 288 N HA 0.105 4.843 4.740 -0.003 0.000 0.185 288 N C 2.053 177.472 175.510 -0.152 0.000 1.016 288 N CA 2.341 55.350 53.050 -0.068 0.000 0.863 288 N CB -0.842 37.627 38.487 -0.030 0.000 0.983 288 N HN 0.868 nan 8.380 nan 0.000 0.429 289 L N -0.630 120.522 121.223 -0.118 0.000 2.217 289 L HA 0.647 4.985 4.340 -0.003 0.000 0.211 289 L C 2.972 179.763 176.870 -0.132 0.000 1.107 289 L CA 2.050 56.809 54.840 -0.136 0.000 0.783 289 L CB -1.685 40.322 42.059 -0.086 0.000 0.919 289 L HN 0.781 nan 8.230 nan 0.000 0.442 290 A N 0.339 123.099 122.820 -0.100 0.000 1.897 290 A HA -0.082 4.236 4.320 -0.003 0.000 0.215 290 A C 2.369 179.900 177.584 -0.087 0.000 1.181 290 A CA 1.958 53.949 52.037 -0.077 0.000 0.620 290 A CB -1.337 17.631 19.000 -0.054 0.000 0.821 290 A HN 0.929 nan 8.150 nan 0.000 0.443 291 N N 0.140 118.776 118.700 -0.105 0.000 2.270 291 N HA 0.162 4.900 4.740 -0.003 0.000 0.181 291 N C 2.066 177.467 175.510 -0.182 0.000 1.016 291 N CA 1.752 54.750 53.050 -0.087 0.000 0.870 291 N CB -0.666 37.803 38.487 -0.031 0.000 0.979 291 N HN 0.749 nan 8.380 nan 0.000 0.431 292 A N 0.105 122.705 122.820 -0.367 0.000 1.968 292 A HA 0.402 4.720 4.320 -0.003 0.000 0.217 292 A C 2.788 180.251 177.584 -0.202 0.000 1.169 292 A CA 1.833 53.574 52.037 -0.493 0.000 0.638 292 A CB -0.736 17.922 19.000 -0.571 0.000 0.812 292 A HN 1.077 nan 8.150 nan 0.000 0.446 293 L N -0.510 120.629 121.223 -0.139 0.000 2.072 293 L HA 0.029 4.367 4.340 -0.003 0.000 0.205 293 L C 2.398 179.241 176.870 -0.045 0.000 1.079 293 L CA 2.550 57.344 54.840 -0.077 0.000 0.752 293 L CB -1.596 40.424 42.059 -0.064 0.000 0.906 293 L HN 0.493 nan 8.230 nan 0.000 0.436 294 K N 0.042 120.419 120.400 -0.038 0.000 2.063 294 K HA -0.200 4.118 4.320 -0.003 0.000 0.208 294 K C 2.464 179.069 176.600 0.008 0.000 1.048 294 K CA 1.843 58.125 56.287 -0.009 0.000 0.928 294 K CB -0.233 32.268 32.500 0.002 0.000 0.713 294 K HN 0.775 nan 8.250 nan 0.000 0.442 295 E N 1.701 121.913 120.200 0.019 0.000 2.072 295 E HA -0.203 4.145 4.350 -0.003 0.000 0.190 295 E C 1.787 178.405 176.600 0.029 0.000 0.982 295 E CA 1.621 58.052 56.400 0.051 0.000 0.803 295 E CB -0.384 29.390 29.700 0.124 0.000 0.755 295 E HN 0.128 nan 8.360 nan 0.000 0.453 296 K N -0.643 119.761 120.400 0.006 0.000 2.209 296 K HA 0.013 4.331 4.320 -0.003 0.000 0.204 296 K C 1.297 177.896 176.600 -0.001 0.000 1.048 296 K CA 1.357 57.643 56.287 -0.002 0.000 0.940 296 K CB -0.219 32.269 32.500 -0.021 0.000 0.729 296 K HN 0.859 nan 8.250 nan 0.000 0.451 297 G N -1.059 107.740 108.800 -0.002 0.000 2.237 297 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.153 297 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.153 297 G C -0.216 174.681 174.900 -0.005 0.000 1.039 297 G CA 0.172 45.271 45.100 -0.001 0.000 0.719 297 G HN 0.333 nan 8.290 nan 0.000 0.491 298 S N -0.027 115.667 115.700 -0.010 0.000 2.204 298 S HA 0.434 4.902 4.470 -0.003 0.000 0.147 298 S C 1.699 176.291 174.600 -0.013 0.000 1.711 298 S CA 0.554 58.746 58.200 -0.013 0.000 1.274 298 S CB 0.352 63.542 63.200 -0.018 0.000 1.257 298 S HN 1.586 nan 8.310 nan 0.000 0.404 299 V N 2.069 121.979 119.914 -0.008 0.000 2.392 299 V HA 0.000 4.118 4.120 -0.003 0.000 0.249 299 V C 2.440 178.529 176.094 -0.008 0.000 1.059 299 V CA 2.033 64.330 62.300 -0.006 0.000 1.051 299 V CB -1.634 30.189 31.823 0.000 0.000 0.658 299 V HN 0.712 nan 8.190 nan 0.000 0.455 300 A N 0.760 123.575 122.820 -0.008 0.000 1.835 300 A HA -0.248 4.070 4.320 -0.003 0.000 0.215 300 A C 2.274 179.851 177.584 -0.013 0.000 1.199 300 A CA 1.861 53.893 52.037 -0.009 0.000 0.615 300 A CB -0.814 18.181 19.000 -0.008 0.000 0.838 300 A HN 0.683 nan 8.150 nan 0.000 0.444 301 E N -0.291 119.899 120.200 -0.016 0.000 2.505 301 E HA 0.190 4.538 4.350 -0.003 0.000 0.197 301 E C 1.358 177.943 176.600 -0.025 0.000 1.111 301 E CA 0.445 56.833 56.400 -0.020 0.000 0.887 301 E CB -0.171 29.516 29.700 -0.021 0.000 0.913 301 E HN 0.545 nan 8.360 nan 0.000 0.517 302 A N 0.515 123.320 122.820 -0.024 0.000 1.920 302 A HA 0.024 4.342 4.320 -0.003 0.000 0.209 302 A C 1.794 179.363 177.584 -0.025 0.000 1.229 302 A CA 0.341 52.360 52.037 -0.029 0.000 0.671 302 A CB -0.030 18.954 19.000 -0.027 0.000 0.886 302 A HN 0.246 nan 8.150 nan 0.000 0.461 303 E N 0.886 121.076 120.200 -0.018 0.000 2.153 303 E HA -0.218 4.130 4.350 -0.003 0.000 0.194 303 E C 1.596 178.186 176.600 -0.017 0.000 0.988 303 E CA 1.268 57.659 56.400 -0.015 0.000 0.811 303 E CB -0.190 29.505 29.700 -0.009 0.000 0.746 303 E HN 0.832 nan 8.360 nan 0.000 0.466 304 D N 1.035 121.425 120.400 -0.017 0.000 2.117 304 D HA -0.208 4.430 4.640 -0.003 0.000 0.197 304 D C 2.194 178.482 176.300 -0.020 0.000 0.987 304 D CA 1.521 55.511 54.000 -0.017 0.000 0.829 304 D CB -0.717 40.073 40.800 -0.017 0.000 0.961 304 D HN 0.400 nan 8.370 nan 0.000 0.460 305 C N 1.151 120.436 119.300 -0.025 0.000 2.425 305 C HA 0.013 4.471 4.460 -0.003 0.000 0.277 305 C C 3.185 178.157 174.990 -0.029 0.000 1.280 305 C CA 2.721 61.722 59.018 -0.029 0.000 1.744 305 C CB -1.930 25.788 27.740 -0.037 0.000 1.989 305 C HN 0.495 nan 8.230 nan 0.000 0.491 306 Y N 1.151 121.434 120.300 -0.029 0.000 2.145 306 Y HA -0.222 4.326 4.550 -0.003 0.000 0.286 306 Y C 2.506 178.390 175.900 -0.026 0.000 1.145 306 Y CA 2.295 60.377 58.100 -0.031 0.000 1.148 306 Y CB -1.202 37.242 38.460 -0.027 0.000 0.981 306 Y HN 0.638 nan 8.280 nan 0.000 0.507 307 N N -0.408 118.280 118.700 -0.021 0.000 2.058 307 N HA -0.153 4.585 4.740 -0.003 0.000 0.191 307 N C 1.848 177.348 175.510 -0.016 0.000 1.037 307 N CA 2.008 55.047 53.050 -0.017 0.000 0.848 307 N CB -1.127 37.351 38.487 -0.014 0.000 1.021 307 N HN 0.608 nan 8.380 nan 0.000 0.422 308 T N 1.890 116.434 114.554 -0.016 0.000 2.565 308 T HA -0.224 4.124 4.350 -0.003 0.000 0.265 308 T C 2.028 176.720 174.700 -0.012 0.000 1.082 308 T CA 2.155 64.246 62.100 -0.014 0.000 1.173 308 T CB -0.616 68.242 68.868 -0.017 0.000 0.864 308 T HN 0.418 nan 8.240 nan 0.000 0.425 309 A N 1.212 124.023 122.820 -0.015 0.000 1.851 309 A HA -0.068 4.251 4.320 -0.003 0.000 0.216 309 A C 2.402 179.982 177.584 -0.007 0.000 1.195 309 A CA 1.683 53.713 52.037 -0.011 0.000 0.622 309 A CB -1.109 17.879 19.000 -0.020 0.000 0.831 309 A HN 0.493 nan 8.150 nan 0.000 0.444 310 L N -0.917 120.298 121.223 -0.015 0.000 2.021 310 L HA -0.324 4.014 4.340 -0.003 0.000 0.215 310 L C 3.352 180.220 176.870 -0.003 0.000 1.074 310 L CA 2.163 56.996 54.840 -0.011 0.000 0.760 310 L CB -0.916 41.132 42.059 -0.019 0.000 0.889 310 L HN 0.595 nan 8.230 nan 0.000 0.433 311 R N 0.198 120.694 120.500 -0.006 0.000 2.105 311 R HA -0.195 4.143 4.340 -0.003 0.000 0.239 311 R C 2.053 178.353 176.300 -0.000 0.000 1.135 311 R CA 1.876 57.973 56.100 -0.005 0.000 0.967 311 R CB -1.681 28.615 30.300 -0.007 0.000 0.861 311 R HN 0.339 nan 8.270 nan 0.000 0.442 312 L N -0.087 121.137 121.223 0.002 0.000 2.187 312 L HA 0.006 4.344 4.340 -0.003 0.000 0.213 312 L C 0.537 177.414 176.870 0.011 0.000 1.100 312 L CA 1.338 56.181 54.840 0.005 0.000 0.765 312 L CB -0.325 41.737 42.059 0.006 0.000 0.904 312 L HN 0.807 nan 8.230 nan 0.000 0.437 313 C N -6.647 112.662 119.300 0.015 0.000 3.289 313 C HA 0.406 4.864 4.460 -0.003 0.000 0.354 313 C C -2.120 172.888 174.990 0.029 0.000 1.201 313 C CA -0.894 58.136 59.018 0.021 0.000 1.199 313 C CB 0.375 28.131 27.740 0.027 0.000 1.511 313 C HN 0.083 nan 8.230 nan 0.000 0.506 314 P HA 0.136 nan 4.420 nan 0.000 0.255 314 P C 1.390 178.717 177.300 0.045 0.000 1.248 314 P CA 0.809 63.927 63.100 0.030 0.000 0.807 314 P CB 0.190 31.898 31.700 0.015 0.000 1.150 315 T N -0.759 113.824 114.554 0.048 0.000 2.592 315 T HA -0.282 4.066 4.350 -0.003 0.000 0.267 315 T C 1.697 176.432 174.700 0.057 0.000 1.060 315 T CA 1.689 63.816 62.100 0.044 0.000 1.167 315 T CB -1.106 67.789 68.868 0.046 0.000 0.863 315 T HN 0.279 nan 8.240 nan 0.000 0.431 316 H N 0.845 119.924 119.070 0.014 0.000 2.491 316 H HA 0.139 4.694 4.556 -0.003 0.000 0.290 316 H C 1.903 177.242 175.328 0.019 0.000 1.050 316 H CA 1.177 57.237 56.048 0.019 0.000 1.309 316 H CB -0.384 29.390 29.762 0.021 0.000 1.392 316 H HN 0.470 nan 8.280 nan 0.000 0.554 317 A N 0.338 123.251 122.820 0.155 0.000 3.396 317 A HA -0.254 4.064 4.320 -0.003 0.000 0.267 317 A C 1.634 179.273 177.584 0.092 0.000 1.139 317 A CA 1.270 53.362 52.037 0.092 0.000 1.115 317 A CB -1.819 17.221 19.000 0.065 0.000 1.133 317 A HN 0.555 nan 8.150 nan 0.000 0.920 318 D N 0.323 120.800 120.400 0.129 0.000 2.191 318 D HA -0.067 4.571 4.640 -0.003 0.000 0.195 318 D C 1.642 177.951 176.300 0.015 0.000 1.003 318 D CA 1.762 55.803 54.000 0.068 0.000 0.867 318 D CB -0.707 40.082 40.800 -0.018 0.000 0.926 318 D HN 1.140 nan 8.370 nan 0.000 0.450 341 R N 1.577 122.143 120.500 0.110 0.000 2.133 341 R HA -0.219 4.119 4.340 -0.003 0.000 0.247 341 R C 2.237 178.558 176.300 0.035 0.000 1.151 341 R CA 2.204 58.331 56.100 0.046 0.000 0.971 341 R CB -0.456 29.868 30.300 0.041 0.000 0.866 341 R HN 0.445 nan 8.270 nan 0.000 0.447 342 K N 0.789 121.206 120.400 0.028 0.000 2.057 342 K HA 0.060 4.378 4.320 -0.003 0.000 0.206 342 K C 2.117 178.731 176.600 0.024 0.000 1.050 342 K CA 1.351 57.649 56.287 0.018 0.000 0.935 342 K CB -0.771 31.730 32.500 0.003 0.000 0.715 342 K HN 0.349 nan 8.250 nan 0.000 0.439 343 A N 0.653 123.493 122.820 0.034 0.000 1.969 343 A HA 0.099 4.417 4.320 -0.003 0.000 0.218 343 A C 2.429 180.040 177.584 0.045 0.000 1.169 343 A CA 1.348 53.417 52.037 0.052 0.000 0.635 343 A CB -0.290 18.761 19.000 0.085 0.000 0.810 343 A HN 0.424 nan 8.150 nan 0.000 0.445 344 L N -0.884 120.351 121.223 0.021 0.000 2.072 344 L HA -0.100 4.238 4.340 -0.003 0.000 0.205 344 L C 3.132 180.014 176.870 0.019 0.000 1.079 344 L CA 1.367 56.192 54.840 -0.026 0.000 0.752 344 L CB -0.688 41.316 42.059 -0.093 0.000 0.906 344 L HN 0.567 nan 8.230 nan 0.000 0.436 345 E N -0.203 120.013 120.200 0.027 0.000 2.265 345 E HA -0.127 4.221 4.350 -0.003 0.000 0.196 345 E C 2.025 178.641 176.600 0.027 0.000 0.996 345 E CA 1.715 58.134 56.400 0.031 0.000 0.832 345 E CB -0.693 29.023 29.700 0.027 0.000 0.756 345 E HN 0.353 nan 8.360 nan 0.000 0.491 346 V N -1.158 118.770 119.914 0.023 0.000 2.436 346 V HA 0.329 4.447 4.120 -0.003 0.000 0.240 346 V C 1.530 177.630 176.094 0.011 0.000 1.040 346 V CA 1.222 63.530 62.300 0.013 0.000 1.052 346 V CB -0.049 31.781 31.823 0.011 0.000 0.707 346 V HN 0.687 nan 8.190 nan 0.000 0.469 347 F N 3.621 123.588 119.950 0.027 0.000 2.350 347 F HA 0.718 5.243 4.527 -0.003 0.000 0.365 347 F C -2.469 173.375 175.800 0.073 0.000 1.122 347 F CA -2.980 55.044 58.000 0.040 0.000 1.139 347 F CB -0.186 38.858 39.000 0.073 0.000 1.220 347 F HN 0.078 nan 8.300 nan 0.000 0.499 348 P HA 0.474 nan 4.420 nan 0.000 0.287 348 P C -0.102 177.287 177.300 0.149 0.000 1.281 348 P CA 1.428 64.597 63.100 0.114 0.000 0.781 348 P CB 1.196 32.941 31.700 0.074 0.000 0.903 349 E N -0.284 120.064 120.200 0.248 0.000 2.358 349 E HA -0.175 4.174 4.350 -0.003 0.000 0.246 349 E C -0.374 176.374 176.600 0.248 0.000 1.127 349 E CA 0.779 57.312 56.400 0.221 0.000 0.726 349 E CB -2.649 27.114 29.700 0.105 0.000 1.272 349 E HN 0.542 nan 8.360 nan 0.000 0.390 350 F N -0.475 119.669 119.950 0.323 0.000 2.509 350 F HA 0.817 5.342 4.527 -0.003 0.000 0.344 350 F C 2.037 178.027 175.800 0.318 0.000 1.197 350 F CA 0.224 58.364 58.000 0.233 0.000 1.294 350 F CB -0.415 38.672 39.000 0.144 0.000 1.643 350 F HN 1.422 nan 8.300 nan 0.000 0.596 351 A N 1.504 124.521 122.820 0.329 0.000 1.944 351 A HA -0.169 4.149 4.320 -0.003 0.000 0.222 351 A C 2.744 180.604 177.584 0.460 0.000 1.237 351 A CA 2.913 55.179 52.037 0.383 0.000 0.668 351 A CB -1.289 17.883 19.000 0.286 0.000 0.830 351 A HN 1.983 nan 8.150 nan 0.000 0.471 352 A N -0.654 122.379 122.820 0.355 0.000 1.859 352 A HA 0.045 4.363 4.320 -0.003 0.000 0.217 352 A C 2.602 180.298 177.584 0.188 0.000 1.198 352 A CA 2.978 55.231 52.037 0.360 0.000 0.629 352 A CB -1.279 17.848 19.000 0.212 0.000 0.830 352 A HN 1.423 nan 8.150 nan 0.000 0.446 353 A N -1.745 121.129 122.820 0.089 0.000 1.898 353 A HA -0.184 4.134 4.320 -0.003 0.000 0.216 353 A C 2.020 179.459 177.584 -0.242 0.000 1.181 353 A CA 1.548 53.522 52.037 -0.105 0.000 0.620 353 A CB -0.971 18.011 19.000 -0.030 0.000 0.819 353 A HN 0.681 nan 8.150 nan 0.000 0.442 354 H N -0.284 118.771 119.070 -0.025 0.000 2.422 354 H HA -0.118 4.437 4.556 -0.003 0.000 0.298 354 H C 2.740 177.976 175.328 -0.153 0.000 1.098 354 H CA 1.642 57.667 56.048 -0.039 0.000 1.315 354 H CB -0.298 29.552 29.762 0.146 0.000 1.382 354 H HN 0.629 nan 8.280 nan 0.000 0.523 355 S N 1.013 116.736 115.700 0.038 0.000 2.362 355 S HA -0.101 4.367 4.470 -0.003 0.000 0.221 355 S C 2.133 176.641 174.600 -0.154 0.000 1.032 355 S CA 0.654 58.855 58.200 0.001 0.000 0.973 355 S CB 0.054 63.203 63.200 -0.084 0.000 0.849 355 S HN 0.302 nan 8.310 nan 0.000 0.465 356 N N 1.487 120.013 118.700 -0.289 0.000 2.025 356 N HA -0.120 4.618 4.740 -0.003 0.000 0.194 356 N C 2.234 177.379 175.510 -0.608 0.000 1.044 356 N CA 2.039 54.781 53.050 -0.512 0.000 0.851 356 N CB -1.269 36.607 38.487 -1.017 0.000 1.036 356 N HN 0.497 nan 8.380 nan 0.000 0.422 357 L N 1.020 121.796 121.223 -0.746 0.000 2.043 357 L HA 0.033 4.371 4.340 -0.003 0.000 0.212 357 L C 2.699 179.270 176.870 -0.498 0.000 1.075 357 L CA 2.639 57.133 54.840 -0.577 0.000 0.752 357 L CB -2.001 39.680 42.059 -0.630 0.000 0.891 357 L HN 0.360 nan 8.230 nan 0.000 0.432 358 A N 0.078 122.540 122.820 -0.597 0.000 1.933 358 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 358 A C 2.850 180.123 177.584 -0.519 0.000 1.175 358 A CA 2.448 54.062 52.037 -0.704 0.000 0.628 358 A CB -0.910 17.297 19.000 -1.321 0.000 0.814 358 A HN 1.240 nan 8.150 nan 0.000 0.444 359 S N 0.009 115.537 115.700 -0.286 0.000 2.348 359 S HA -0.115 4.353 4.470 -0.003 0.000 0.221 359 S C 2.030 176.598 174.600 -0.052 0.000 1.033 359 S CA 1.923 60.107 58.200 -0.028 0.000 1.010 359 S CB -1.400 61.808 63.200 0.014 0.000 0.891 359 S HN 1.074 nan 8.310 nan 0.000 0.442 360 V N 2.739 122.601 119.914 -0.088 0.000 2.255 360 V HA 0.094 4.212 4.120 -0.003 0.000 0.247 360 V C 3.476 179.540 176.094 -0.048 0.000 1.051 360 V CA 3.125 65.397 62.300 -0.046 0.000 1.018 360 V CB -1.693 30.111 31.823 -0.031 0.000 0.641 360 V HN 0.763 nan 8.190 nan 0.000 0.445 361 L N -0.791 120.379 121.223 -0.089 0.000 2.187 361 L HA -0.014 4.324 4.340 -0.003 0.000 0.213 361 L C 2.587 179.432 176.870 -0.042 0.000 1.100 361 L CA 3.789 58.590 54.840 -0.064 0.000 0.765 361 L CB -2.117 39.891 42.059 -0.085 0.000 0.904 361 L HN 0.865 nan 8.230 nan 0.000 0.437 362 Q N -0.994 118.778 119.800 -0.047 0.000 2.062 362 Q HA 0.062 4.400 4.340 -0.003 0.000 0.196 362 Q C 2.102 178.114 176.000 0.019 0.000 0.967 362 Q CA 1.706 57.513 55.803 0.006 0.000 0.832 362 Q CB -1.020 27.758 28.738 0.067 0.000 0.899 362 Q HN 1.274 nan 8.270 nan 0.000 0.442 363 Q N 0.006 119.816 119.800 0.015 0.000 2.259 363 Q HA 0.324 4.662 4.340 -0.003 0.000 0.228 363 Q C 1.026 177.032 176.000 0.010 0.000 0.909 363 Q CA 0.649 56.462 55.803 0.017 0.000 0.948 363 Q CB -0.309 28.440 28.738 0.018 0.000 1.041 363 Q HN 0.808 nan 8.270 nan 0.000 0.445 364 Q N -2.016 117.789 119.800 0.007 0.000 2.023 364 Q HA 0.352 4.690 4.340 -0.003 0.000 0.211 364 Q C 0.988 176.992 176.000 0.007 0.000 0.787 364 Q CA 0.261 56.067 55.803 0.005 0.000 1.035 364 Q CB 0.935 29.674 28.738 0.001 0.000 1.221 364 Q HN 0.871 nan 8.270 nan 0.000 0.443 365 G N 0.460 109.266 108.800 0.009 0.000 2.267 365 G HA2 -0.394 3.564 3.960 -0.003 0.000 0.257 365 G HA3 -0.394 3.564 3.960 -0.003 0.000 0.257 365 G C 0.651 175.557 174.900 0.010 0.000 0.998 365 G CA 0.556 45.663 45.100 0.010 0.000 0.620 365 G HN 0.352 nan 8.290 nan 0.000 0.529 366 K N -0.128 120.276 120.400 0.007 0.000 3.173 366 K HA 0.848 5.166 4.320 -0.003 0.000 0.255 366 K C 2.156 178.759 176.600 0.005 0.000 1.235 366 K CA 1.180 57.471 56.287 0.006 0.000 1.250 366 K CB -0.794 31.708 32.500 0.004 0.000 1.382 366 K HN 1.752 nan 8.250 nan 0.000 0.421 367 L N -0.228 121.003 121.223 0.014 0.000 2.056 367 L HA -0.093 4.245 4.340 -0.003 0.000 0.207 367 L C 2.932 179.817 176.870 0.026 0.000 1.078 367 L CA 2.864 57.720 54.840 0.027 0.000 0.749 367 L CB -2.001 40.081 42.059 0.038 0.000 0.901 367 L HN 0.751 nan 8.230 nan 0.000 0.433 368 Q N -0.228 119.583 119.800 0.019 0.000 2.152 368 Q HA -0.235 4.103 4.340 -0.003 0.000 0.206 368 Q C 2.160 178.165 176.000 0.008 0.000 0.985 368 Q CA 3.541 59.352 55.803 0.014 0.000 0.863 368 Q CB -1.449 27.295 28.738 0.009 0.000 0.904 368 Q HN 1.080 nan 8.270 nan 0.000 0.422 369 E N -0.109 120.095 120.200 0.007 0.000 2.112 369 E HA 0.372 4.720 4.350 -0.003 0.000 0.190 369 E C 2.420 179.032 176.600 0.020 0.000 0.979 369 E CA 1.472 57.877 56.400 0.009 0.000 0.814 369 E CB -0.765 28.951 29.700 0.027 0.000 0.762 369 E HN 1.030 nan 8.360 nan 0.000 0.460 370 A N 0.412 123.225 122.820 -0.013 0.000 1.933 370 A HA 0.096 4.414 4.320 -0.003 0.000 0.218 370 A C 2.421 179.934 177.584 -0.119 0.000 1.175 370 A CA 1.601 53.557 52.037 -0.134 0.000 0.628 370 A CB -0.478 18.399 19.000 -0.205 0.000 0.814 370 A HN 0.559 nan 8.150 nan 0.000 0.444 371 L N -0.500 120.739 121.223 0.028 0.000 2.043 371 L HA -0.227 4.111 4.340 -0.003 0.000 0.212 371 L C 2.944 179.850 176.870 0.061 0.000 1.075 371 L CA 3.264 58.171 54.840 0.112 0.000 0.752 371 L CB -0.494 41.608 42.059 0.072 0.000 0.891 371 L HN 0.476 nan 8.230 nan 0.000 0.432 372 M N -2.464 117.136 119.600 -0.000 0.000 2.229 372 M HA -0.178 4.300 4.480 -0.003 0.000 0.264 372 M C 2.395 178.651 176.300 -0.075 0.000 1.063 372 M CA 2.156 57.426 55.300 -0.050 0.000 1.114 372 M CB -1.798 30.747 32.600 -0.091 0.000 1.387 372 M HN 0.507 nan 8.290 nan 0.000 0.420 373 H N -1.440 117.584 119.070 -0.077 0.000 2.363 373 H HA -0.031 4.523 4.556 -0.003 0.000 0.301 373 H C 1.969 177.262 175.328 -0.058 0.000 1.074 373 H CA 2.139 58.144 56.048 -0.072 0.000 1.354 373 H CB -0.346 29.325 29.762 -0.151 0.000 1.397 373 H HN 0.783 nan 8.280 nan 0.000 0.516 374 Y N 0.864 121.211 120.300 0.078 0.000 2.133 374 Y HA -0.251 4.297 4.550 -0.003 0.000 0.287 374 Y C 2.967 178.820 175.900 -0.079 0.000 1.134 374 Y CA 1.501 59.584 58.100 -0.028 0.000 1.133 374 Y CB -0.096 38.319 38.460 -0.075 0.000 0.987 374 Y HN 0.189 nan 8.280 nan 0.000 0.502 375 K N 0.741 121.195 120.400 0.089 0.000 2.059 375 K HA -0.253 4.065 4.320 -0.003 0.000 0.212 375 K C 1.705 178.274 176.600 -0.052 0.000 1.050 375 K CA 2.224 58.498 56.287 -0.022 0.000 0.927 375 K CB -1.393 31.091 32.500 -0.026 0.000 0.714 375 K HN 0.413 nan 8.250 nan 0.000 0.447 376 E N -0.475 119.682 120.200 -0.072 0.000 2.106 376 E HA 0.076 4.424 4.350 -0.003 0.000 0.192 376 E C 2.571 179.086 176.600 -0.141 0.000 0.984 376 E CA 0.864 57.169 56.400 -0.158 0.000 0.806 376 E CB -0.754 28.767 29.700 -0.300 0.000 0.750 376 E HN 0.826 nan 8.360 nan 0.000 0.458 377 A N 0.855 123.654 122.820 -0.035 0.000 1.933 377 A HA -0.042 4.276 4.320 -0.003 0.000 0.218 377 A C 2.559 180.226 177.584 0.138 0.000 1.175 377 A CA 1.979 54.084 52.037 0.113 0.000 0.628 377 A CB -0.933 18.211 19.000 0.240 0.000 0.814 377 A HN 0.570 nan 8.150 nan 0.000 0.444 378 I N -1.027 119.564 120.570 0.035 0.000 2.761 378 I HA 0.172 4.340 4.170 -0.003 0.000 0.261 378 I C 2.719 178.841 176.117 0.009 0.000 1.198 378 I CA 2.068 63.351 61.300 -0.027 0.000 1.482 378 I CB -2.098 35.689 38.000 -0.354 0.000 1.100 378 I HN 0.618 nan 8.210 nan 0.000 0.445 379 R N 0.459 120.952 120.500 -0.011 0.000 2.153 379 R HA 0.190 4.528 4.340 -0.003 0.000 0.218 379 R C 2.004 178.317 176.300 0.021 0.000 1.072 379 R CA 1.337 57.435 56.100 -0.003 0.000 0.990 379 R CB -1.081 29.200 30.300 -0.033 0.000 0.889 379 R HN 0.783 nan 8.270 nan 0.000 0.452 380 I N -0.500 120.088 120.570 0.030 0.000 2.270 380 I HA 0.007 4.175 4.170 -0.003 0.000 0.239 380 I C 1.337 177.500 176.117 0.076 0.000 1.080 380 I CA 1.096 62.425 61.300 0.048 0.000 1.383 380 I CB 0.067 38.103 38.000 0.060 0.000 1.097 380 I HN 0.286 nan 8.210 nan 0.000 0.420 381 S N 1.261 117.034 115.700 0.121 0.000 2.488 381 S HA 0.311 4.779 4.470 -0.003 0.000 0.310 381 S C -1.753 172.961 174.600 0.190 0.000 1.093 381 S CA -1.651 56.618 58.200 0.115 0.000 1.129 381 S CB 0.642 63.877 63.200 0.059 0.000 0.989 381 S HN -0.116 nan 8.310 nan 0.000 0.479 382 P HA -0.004 nan 4.420 nan 0.000 0.218 382 P C 0.924 178.379 177.300 0.259 0.000 1.148 382 P CA 1.383 64.610 63.100 0.212 0.000 0.822 382 P CB 0.078 31.854 31.700 0.127 0.000 0.784 383 T N -2.013 112.640 114.554 0.166 0.000 3.284 383 T HA 0.185 4.533 4.350 -0.003 0.000 0.249 383 T C -0.157 174.669 174.700 0.210 0.000 0.944 383 T CA -0.441 61.731 62.100 0.120 0.000 0.919 383 T CB -1.540 67.353 68.868 0.040 0.000 1.089 383 T HN 0.013 nan 8.240 nan 0.000 0.576 384 F N 2.062 122.131 119.950 0.198 0.000 2.384 384 F HA 0.453 4.978 4.527 -0.003 0.000 0.359 384 F C 1.458 177.396 175.800 0.230 0.000 1.143 384 F CA -1.309 56.798 58.000 0.179 0.000 1.216 384 F CB 0.659 39.758 39.000 0.165 0.000 1.512 384 F HN 0.359 nan 8.300 nan 0.000 0.573 385 A N 3.128 126.183 122.820 0.391 0.000 1.849 385 A HA -0.257 4.061 4.320 -0.003 0.000 0.217 385 A C 2.035 179.687 177.584 0.113 0.000 1.202 385 A CA 2.189 54.335 52.037 0.180 0.000 0.629 385 A CB -0.600 18.460 19.000 0.100 0.000 0.834 385 A HN 0.686 nan 8.150 nan 0.000 0.447 386 D N -0.120 120.304 120.400 0.041 0.000 2.220 386 D HA -0.182 4.456 4.640 -0.003 0.000 0.198 386 D C 2.125 178.251 176.300 -0.290 0.000 1.001 386 D CA 1.580 55.504 54.000 -0.128 0.000 0.875 386 D CB -0.328 40.384 40.800 -0.147 0.000 0.921 386 D HN 0.491 nan 8.370 nan 0.000 0.454 387 A N 0.214 122.806 122.820 -0.381 0.000 1.873 387 A HA -0.179 4.139 4.320 -0.003 0.000 0.215 387 A C 1.965 179.360 177.584 -0.316 0.000 1.186 387 A CA 1.002 52.781 52.037 -0.430 0.000 0.616 387 A CB -0.916 17.885 19.000 -0.332 0.000 0.823 387 A HN 0.203 nan 8.150 nan 0.000 0.442 388 Y N 0.355 120.539 120.300 -0.194 0.000 2.293 388 Y HA -0.022 4.526 4.550 -0.003 0.000 0.291 388 Y C 3.191 178.985 175.900 -0.177 0.000 1.137 388 Y CA 1.088 59.103 58.100 -0.142 0.000 1.202 388 Y CB -0.632 37.792 38.460 -0.060 0.000 0.990 388 Y HN 0.397 nan 8.280 nan 0.000 0.537 389 S N 0.242 115.935 115.700 -0.011 0.000 2.383 389 S HA -0.161 4.307 4.470 -0.003 0.000 0.227 389 S C 1.954 176.452 174.600 -0.170 0.000 1.026 389 S CA 1.446 59.604 58.200 -0.070 0.000 0.981 389 S CB -0.434 62.733 63.200 -0.055 0.000 0.818 389 S HN 0.398 nan 8.310 nan 0.000 0.472 390 N N 0.498 118.996 118.700 -0.336 0.000 2.135 390 N HA -0.043 4.695 4.740 -0.003 0.000 0.186 390 N C 1.833 177.021 175.510 -0.536 0.000 1.027 390 N CA 1.322 54.074 53.050 -0.496 0.000 0.849 390 N CB -0.275 37.684 38.487 -0.880 0.000 1.002 390 N HN 0.599 nan 8.380 nan 0.000 0.425 391 M N 0.768 119.976 119.600 -0.653 0.000 2.213 391 M HA -0.061 4.417 4.480 -0.003 0.000 0.263 391 M C 1.884 178.103 176.300 -0.134 0.000 1.062 391 M CA 1.499 56.595 55.300 -0.340 0.000 1.105 391 M CB -0.258 32.179 32.600 -0.270 0.000 1.385 391 M HN 0.075 nan 8.290 nan 0.000 0.417 392 G N -0.115 108.615 108.800 -0.116 0.000 2.418 392 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.217 392 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.217 392 G C 1.251 176.128 174.900 -0.039 0.000 1.158 392 G CA 1.337 46.408 45.100 -0.048 0.000 0.771 392 G HN 0.640 nan 8.290 nan 0.000 0.545 393 N N 0.519 119.185 118.700 -0.057 0.000 2.171 393 N HA 0.018 4.756 4.740 -0.003 0.000 0.184 393 N C 2.481 177.988 175.510 -0.006 0.000 1.021 393 N CA 2.552 55.584 53.050 -0.030 0.000 0.854 393 N CB -1.553 36.912 38.487 -0.037 0.000 0.994 393 N HN 0.507 nan 8.380 nan 0.000 0.426 394 T N -0.012 114.544 114.554 0.003 0.000 2.684 394 T HA 0.217 4.565 4.350 -0.003 0.000 0.267 394 T C 2.550 177.273 174.700 0.038 0.000 1.036 394 T CA 3.250 65.383 62.100 0.056 0.000 1.148 394 T CB -1.040 67.916 68.868 0.146 0.000 0.863 394 T HN 0.966 nan 8.240 nan 0.000 0.436 395 L N 0.575 121.811 121.223 0.022 0.000 2.362 395 L HA 0.479 4.817 4.340 -0.003 0.000 0.219 395 L C 3.006 179.882 176.870 0.011 0.000 1.134 395 L CA 2.435 57.285 54.840 0.017 0.000 0.807 395 L CB -2.083 39.981 42.059 0.008 0.000 0.927 395 L HN 0.804 nan 8.230 nan 0.000 0.447 396 K N -0.113 120.291 120.400 0.007 0.000 2.211 396 K HA 0.253 4.571 4.320 -0.003 0.000 0.201 396 K C 2.129 178.734 176.600 0.009 0.000 1.052 396 K CA 1.403 57.693 56.287 0.006 0.000 0.973 396 K CB -1.035 31.465 32.500 0.001 0.000 0.766 396 K HN 0.886 nan 8.250 nan 0.000 0.466 397 E N -0.483 119.724 120.200 0.013 0.000 2.482 397 E HA 0.313 4.662 4.350 -0.003 0.000 0.196 397 E C 2.078 178.687 176.600 0.016 0.000 1.047 397 E CA 1.360 57.769 56.400 0.015 0.000 0.869 397 E CB -0.973 28.739 29.700 0.020 0.000 0.836 397 E HN 0.780 nan 8.360 nan 0.000 0.520 398 M N -0.517 119.093 119.600 0.016 0.000 2.510 398 M HA 0.146 4.624 4.480 -0.003 0.000 0.256 398 M C 2.123 178.429 176.300 0.011 0.000 1.132 398 M CA 1.189 56.498 55.300 0.015 0.000 1.105 398 M CB -0.125 32.486 32.600 0.017 0.000 1.375 398 M HN 0.355 nan 8.290 nan 0.000 0.477 399 Q N 1.313 121.118 119.800 0.010 0.000 2.063 399 Q HA 0.071 4.409 4.340 -0.003 0.000 0.194 399 Q C 0.619 176.623 176.000 0.007 0.000 0.974 399 Q CA 0.991 56.799 55.803 0.008 0.000 0.827 399 Q CB -0.715 28.027 28.738 0.007 0.000 0.902 399 Q HN 0.933 nan 8.270 nan 0.000 0.462 400 D N 0.000 120.404 120.400 0.007 0.000 6.856 400 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 400 D CA 0.000 54.004 54.000 0.006 0.000 0.868 400 D CB 0.000 40.804 40.800 0.007 0.000 0.688 400 D HN 0.000 nan 8.370 nan 0.000 0.683