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 3p1w_1_A DATA FIRST_RESID 1 DATA SEQUENCE QGEHYDVIIL GTGLKECILS GLLSHYGKKI LVLDRNPYYG GETASLNLTN DATA SEQUENCE LYNTFKPKEN IPSKYGENRH WNVDLIPKFI LVGGNLVKIL KKTRVTNYLE DATA SEQUENCE WLVVEGSYVY QHQKKGFLTS EKFIHKVPAT DMEALVSPLL SLMEKNRCKN DATA SEQUENCE FYQYVSEWDA NKRNTWDNLD PYKLTMLEIY KHFNLCQLTI DFLGHAVALY DATA SEQUENCE LNDDYLKQPA YLTLERIKLY MQSISAFGKS PFIYPLYGLG GIPEGFSRMC DATA SEQUENCE AINXXTFMLN KNVVDFVFDD DNKVCGIKSS DGEIAYCDKV ICDPSYVMHL DATA SEQUENCE KNKIKKIGQV IRCICILSNP IPETNQTNSC QIIIPQNQLN RKSDIYINLV DATA SEQUENCE SFQHGVTLKG KYIAIVSATV ETNNPIKEIE KPLELLGTIE EKFVKISDLY DATA SEQUENCE VSTSKKPADN IFVTSSYDAT SHFETATNDL LQIWENLWGQ KLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.020 176.000 0.033 0.000 1.003 1 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 2 G N 0.963 109.810 108.800 0.079 0.000 2.599 2 G HA2 0.468 4.423 3.960 -0.008 0.000 0.264 2 G HA3 0.468 4.423 3.960 -0.008 0.000 0.264 2 G C -0.166 174.828 174.900 0.156 0.000 1.200 2 G CA 0.228 45.433 45.100 0.175 0.000 0.896 2 G HN 0.509 nan 8.290 nan 0.000 0.536 3 E N 0.053 120.329 120.200 0.126 0.000 2.502 3 E HA 0.034 4.379 4.350 -0.008 0.000 0.261 3 E C -0.258 176.356 176.600 0.023 0.000 0.974 3 E CA 0.597 57.005 56.400 0.014 0.000 0.936 3 E CB 0.331 30.060 29.700 0.048 0.000 0.926 3 E HN 0.474 nan 8.360 nan 0.000 0.459 4 H N 2.979 121.852 119.070 -0.328 0.000 2.759 4 H HA 0.273 4.824 4.556 -0.008 0.000 0.354 4 H C -1.628 173.385 175.328 -0.526 0.000 1.074 4 H CA -0.570 55.339 56.048 -0.233 0.000 1.226 4 H CB 0.660 30.375 29.762 -0.079 0.000 1.648 4 H HN 0.462 nan 8.280 nan 0.000 0.529 5 Y N 2.290 122.318 120.300 -0.453 0.000 2.536 5 Y HA 0.150 4.695 4.550 -0.008 0.000 0.347 5 Y C 1.251 176.977 175.900 -0.290 0.000 1.000 5 Y CA -0.845 57.127 58.100 -0.213 0.000 1.051 5 Y CB 1.395 39.782 38.460 -0.122 0.000 1.259 5 Y HN 0.552 nan 8.280 nan 0.000 0.468 6 D N 0.527 120.997 120.400 0.116 0.000 2.097 6 D HA -0.027 4.608 4.640 -0.008 0.000 0.197 6 D C -0.216 176.125 176.300 0.069 0.000 0.984 6 D CA 1.665 55.727 54.000 0.103 0.000 0.826 6 D CB 0.309 41.187 40.800 0.130 0.000 0.973 6 D HN 0.138 nan 8.370 nan 0.000 0.460 7 V N 1.173 121.139 119.914 0.087 0.000 2.686 7 V HA 0.352 4.467 4.120 -0.008 0.000 0.306 7 V C -0.161 175.924 176.094 -0.015 0.000 1.065 7 V CA -0.723 61.604 62.300 0.044 0.000 0.894 7 V CB 2.703 34.555 31.823 0.049 0.000 1.004 7 V HN -0.087 nan 8.190 nan 0.000 0.424 8 I N 4.908 125.443 120.570 -0.058 0.000 2.377 8 I HA 0.520 4.685 4.170 -0.008 0.000 0.293 8 I C -0.953 175.076 176.117 -0.148 0.000 0.987 8 I CA -0.500 60.700 61.300 -0.166 0.000 1.185 8 I CB 1.831 39.716 38.000 -0.192 0.000 1.341 8 I HN 0.432 nan 8.210 nan 0.000 0.455 9 I N 6.998 127.436 120.570 -0.219 0.000 2.406 9 I HA 0.378 4.543 4.170 -0.008 0.000 0.290 9 I C -0.556 175.365 176.117 -0.327 0.000 0.999 9 I CA -0.151 61.016 61.300 -0.221 0.000 1.124 9 I CB 1.491 39.359 38.000 -0.219 0.000 1.289 9 I HN 0.280 nan 8.210 nan 0.000 0.441 10 L N 6.113 127.103 121.223 -0.388 0.000 2.325 10 L HA 0.891 5.226 4.340 -0.008 0.000 0.281 10 L C 0.250 176.752 176.870 -0.614 0.000 1.004 10 L CA -0.638 53.764 54.840 -0.729 0.000 0.823 10 L CB 1.339 42.693 42.059 -1.176 0.000 1.236 10 L HN 0.849 nan 8.230 nan 0.000 0.415 11 G N 1.259 109.841 108.800 -0.363 0.000 2.784 11 G HA2 -0.108 3.847 3.960 -0.008 0.000 0.686 11 G HA3 -0.108 3.847 3.960 -0.008 0.000 0.686 11 G C -0.061 174.831 174.900 -0.015 0.000 1.156 11 G CA -0.271 44.843 45.100 0.025 0.000 0.757 11 G HN 0.746 nan 8.290 nan 0.000 0.642 12 T N -0.272 114.333 114.554 0.086 0.000 3.269 12 T HA 0.612 4.957 4.350 -0.008 0.000 0.269 12 T C 1.302 176.117 174.700 0.191 0.000 0.993 12 T CA 0.883 63.059 62.100 0.127 0.000 0.909 12 T CB 0.550 69.580 68.868 0.271 0.000 1.115 12 T HN 1.892 nan 8.240 nan 0.000 0.543 13 G N 0.896 109.814 108.800 0.195 0.000 2.690 13 G HA2 0.352 4.307 3.960 -0.008 0.000 0.239 13 G HA3 0.352 4.307 3.960 -0.008 0.000 0.239 13 G C 0.949 175.996 174.900 0.244 0.000 1.233 13 G CA -0.639 44.607 45.100 0.244 0.000 0.847 13 G HN 0.430 nan 8.290 nan 0.000 0.588 14 L N 0.102 121.490 121.223 0.274 0.000 2.013 14 L HA -0.177 4.158 4.340 -0.008 0.000 0.212 14 L C 3.049 180.096 176.870 0.294 0.000 1.073 14 L CA 1.809 56.835 54.840 0.310 0.000 0.753 14 L CB -0.360 41.942 42.059 0.406 0.000 0.890 14 L HN 0.606 nan 8.230 nan 0.000 0.432 15 K N -0.148 120.468 120.400 0.360 0.000 2.063 15 K HA -0.217 4.098 4.320 -0.008 0.000 0.208 15 K C 2.060 178.714 176.600 0.091 0.000 1.048 15 K CA 1.617 58.035 56.287 0.219 0.000 0.928 15 K CB -0.117 32.476 32.500 0.155 0.000 0.713 15 K HN 0.182 nan 8.250 nan 0.000 0.442 16 E N 0.373 120.624 120.200 0.086 0.000 2.077 16 E HA -0.165 4.180 4.350 -0.008 0.000 0.193 16 E C 2.074 178.632 176.600 -0.069 0.000 0.989 16 E CA 1.238 57.639 56.400 0.002 0.000 0.800 16 E CB -0.312 29.383 29.700 -0.008 0.000 0.746 16 E HN 0.279 nan 8.360 nan 0.000 0.452 17 C N 0.048 119.323 119.300 -0.042 0.000 2.432 17 C HA -0.088 4.367 4.460 -0.008 0.000 0.277 17 C C 2.533 177.132 174.990 -0.652 0.000 1.249 17 C CA 0.409 59.371 59.018 -0.094 0.000 1.725 17 C CB -0.891 26.912 27.740 0.104 0.000 2.028 17 C HN 0.391 nan 8.230 nan 0.000 0.477 18 I N 0.524 120.702 120.570 -0.653 0.000 2.179 18 I HA -0.221 3.944 4.170 -0.008 0.000 0.242 18 I C 2.410 178.274 176.117 -0.422 0.000 1.088 18 I CA 1.562 62.368 61.300 -0.824 0.000 1.357 18 I CB -0.436 37.433 38.000 -0.218 0.000 1.051 18 I HN 0.313 nan 8.210 nan 0.000 0.409 19 L N -0.168 120.953 121.223 -0.170 0.000 2.046 19 L HA -0.198 4.137 4.340 -0.008 0.000 0.208 19 L C 2.692 179.581 176.870 0.032 0.000 1.077 19 L CA 1.190 56.026 54.840 -0.007 0.000 0.747 19 L CB -0.477 41.621 42.059 0.065 0.000 0.896 19 L HN 0.178 nan 8.230 nan 0.000 0.432 20 S N -0.062 115.617 115.700 -0.034 0.000 2.370 20 S HA -0.156 4.309 4.470 -0.008 0.000 0.226 20 S C 2.043 176.730 174.600 0.145 0.000 1.033 20 S CA 1.259 59.494 58.200 0.059 0.000 1.011 20 S CB -0.714 62.515 63.200 0.049 0.000 0.852 20 S HN 0.624 nan 8.310 nan 0.000 0.457 21 G N 1.815 110.639 108.800 0.040 0.000 2.459 21 G HA2 -0.176 3.780 3.960 -0.008 0.000 0.217 21 G HA3 -0.176 3.780 3.960 -0.008 0.000 0.217 21 G C 1.348 176.380 174.900 0.220 0.000 1.183 21 G CA 0.795 46.048 45.100 0.255 0.000 0.776 21 G HN 0.436 nan 8.290 nan 0.000 0.552 22 L N -0.144 121.128 121.223 0.080 0.000 2.046 22 L HA -0.039 4.296 4.340 -0.008 0.000 0.208 22 L C 2.956 180.025 176.870 0.332 0.000 1.077 22 L CA 0.596 55.448 54.840 0.021 0.000 0.747 22 L CB -0.411 41.385 42.059 -0.438 0.000 0.896 22 L HN 0.194 nan 8.230 nan 0.000 0.432 23 L N -1.114 120.366 121.223 0.428 0.000 2.017 23 L HA -0.228 4.107 4.340 -0.008 0.000 0.208 23 L C 2.856 179.970 176.870 0.407 0.000 1.073 23 L CA 1.495 56.641 54.840 0.508 0.000 0.745 23 L CB -0.592 41.687 42.059 0.367 0.000 0.894 23 L HN 0.237 nan 8.230 nan 0.000 0.432 24 S N -1.272 114.616 115.700 0.314 0.000 2.382 24 S HA -0.269 4.196 4.470 -0.008 0.000 0.228 24 S C 2.162 176.904 174.600 0.237 0.000 1.027 24 S CA 1.181 59.538 58.200 0.262 0.000 0.991 24 S CB -0.428 62.920 63.200 0.247 0.000 0.823 24 S HN 0.521 nan 8.310 nan 0.000 0.469 25 H N -0.886 118.264 119.070 0.134 0.000 2.353 25 H HA -0.084 4.467 4.556 -0.009 0.000 0.300 25 H C 0.678 175.971 175.328 -0.058 0.000 1.090 25 H CA 1.652 57.692 56.048 -0.013 0.000 1.327 25 H CB -0.252 29.426 29.762 -0.140 0.000 1.383 25 H HN 0.586 nan 8.280 nan 0.000 0.508 26 Y N -0.061 120.346 120.300 0.178 0.000 2.537 26 Y HA 0.180 4.725 4.550 -0.009 0.000 0.303 26 Y C 1.588 177.645 175.900 0.262 0.000 1.176 26 Y CA 0.333 58.557 58.100 0.206 0.000 1.273 26 Y CB 0.375 39.039 38.460 0.339 0.000 1.110 26 Y HN 0.463 nan 8.280 nan 0.000 0.518 27 G N -0.058 108.902 108.800 0.266 0.000 2.143 27 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.249 27 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.249 27 G C 0.200 175.242 174.900 0.237 0.000 0.981 27 G CA -0.383 44.842 45.100 0.208 0.000 0.665 27 G HN 0.123 nan 8.290 nan 0.000 0.528 28 K N 0.235 120.818 120.400 0.305 0.000 2.118 28 K HA 0.378 4.693 4.320 -0.008 0.000 0.264 28 K C 0.356 177.089 176.600 0.222 0.000 1.000 28 K CA -0.578 55.870 56.287 0.267 0.000 0.929 28 K CB 1.474 34.172 32.500 0.330 0.000 1.021 28 K HN 0.326 nan 8.250 nan 0.000 0.463 29 K N 3.701 124.223 120.400 0.202 0.000 2.262 29 K HA 0.295 4.610 4.320 -0.008 0.000 0.282 29 K C -0.192 176.573 176.600 0.274 0.000 1.066 29 K CA -0.377 56.046 56.287 0.225 0.000 0.901 29 K CB 0.241 32.858 32.500 0.196 0.000 1.089 29 K HN 0.631 nan 8.250 nan 0.000 0.476 30 I N 1.376 122.098 120.570 0.254 0.000 2.934 30 I HA 0.598 4.763 4.170 -0.008 0.000 0.306 30 I C -1.899 174.168 176.117 -0.083 0.000 1.110 30 I CA -1.471 59.896 61.300 0.112 0.000 1.019 30 I CB 1.863 39.913 38.000 0.082 0.000 1.227 30 I HN 0.486 nan 8.210 nan 0.000 0.434 31 L N 4.692 125.671 121.223 -0.407 0.000 2.410 31 L HA 0.717 5.053 4.340 -0.008 0.000 0.270 31 L C -1.390 175.248 176.870 -0.387 0.000 0.983 31 L CA -0.507 53.999 54.840 -0.557 0.000 0.822 31 L CB 2.039 43.408 42.059 -1.150 0.000 1.285 31 L HN 0.534 nan 8.230 nan 0.000 0.409 32 V N 6.188 125.897 119.914 -0.342 0.000 2.409 32 V HA 0.557 4.672 4.120 -0.008 0.000 0.291 32 V C -0.308 175.585 176.094 -0.335 0.000 1.020 32 V CA -0.480 61.541 62.300 -0.466 0.000 0.848 32 V CB 1.480 32.700 31.823 -1.006 0.000 0.990 32 V HN 0.622 nan 8.190 nan 0.000 0.430 33 L N 3.990 125.027 121.223 -0.311 0.000 2.362 33 L HA 0.755 5.090 4.340 -0.008 0.000 0.271 33 L C -1.054 175.700 176.870 -0.192 0.000 1.002 33 L CA -0.462 54.247 54.840 -0.219 0.000 0.818 33 L CB 2.369 44.286 42.059 -0.236 0.000 1.298 33 L HN 0.525 nan 8.230 nan 0.000 0.420 34 D N 0.875 121.223 120.400 -0.088 0.000 2.964 34 D HA 0.210 4.845 4.640 -0.008 0.000 0.234 34 D C 0.538 176.832 176.300 -0.011 0.000 1.223 34 D CA -0.587 53.406 54.000 -0.013 0.000 0.889 34 D CB 2.355 43.149 40.800 -0.010 0.000 1.609 34 D HN 0.616 nan 8.370 nan 0.000 0.523 35 R N 2.552 123.089 120.500 0.062 0.000 2.148 35 R HA 0.003 4.338 4.340 -0.008 0.000 0.227 35 R C 0.226 176.463 176.300 -0.104 0.000 1.103 35 R CA 0.425 56.517 56.100 -0.012 0.000 0.983 35 R CB -0.139 30.156 30.300 -0.007 0.000 0.874 35 R HN 0.155 nan 8.270 nan 0.000 0.451 36 N N 1.685 120.265 118.700 -0.200 0.000 2.467 36 N HA 0.087 4.822 4.740 -0.008 0.000 0.262 36 N C -1.992 173.304 175.510 -0.357 0.000 1.234 36 N CA -2.082 50.732 53.050 -0.393 0.000 0.952 36 N CB 0.852 38.802 38.487 -0.894 0.000 1.158 36 N HN 0.040 nan 8.380 nan 0.000 0.463 37 P HA 0.068 nan 4.420 nan 0.000 0.257 37 P C -1.013 176.216 177.300 -0.117 0.000 1.281 37 P CA 0.546 63.558 63.100 -0.146 0.000 0.826 37 P CB -0.095 31.597 31.700 -0.014 0.000 1.237 38 Y N -3.019 117.215 120.300 -0.111 0.000 2.581 38 Y HA 0.636 5.181 4.550 -0.008 0.000 0.345 38 Y C -0.493 175.357 175.900 -0.084 0.000 1.036 38 Y CA -2.393 55.632 58.100 -0.126 0.000 1.042 38 Y CB 0.074 38.517 38.460 -0.029 0.000 1.289 38 Y HN -0.334 nan 8.280 nan 0.000 0.471 39 Y N 0.808 121.246 120.300 0.230 0.000 2.300 39 Y HA 0.516 5.061 4.550 -0.008 0.000 0.328 39 Y C 1.306 177.376 175.900 0.283 0.000 1.270 39 Y CA 0.412 58.626 58.100 0.190 0.000 1.352 39 Y CB 1.323 39.891 38.460 0.180 0.000 1.286 39 Y HN 1.017 nan 8.280 nan 0.000 0.536 40 G N -0.515 108.527 108.800 0.404 0.000 2.284 40 G HA2 0.021 3.976 3.960 -0.008 0.000 0.201 40 G HA3 0.021 3.976 3.960 -0.008 0.000 0.201 40 G C 0.856 175.911 174.900 0.258 0.000 0.998 40 G CA 0.149 45.432 45.100 0.304 0.000 0.651 40 G HN 1.535 nan 8.290 nan 0.000 0.489 41 G N 0.704 109.671 108.800 0.278 0.000 2.672 41 G HA2 -0.380 3.576 3.960 -0.008 0.000 0.324 41 G HA3 -0.380 3.576 3.960 -0.008 0.000 0.324 41 G C 0.934 175.974 174.900 0.234 0.000 1.286 41 G CA 1.268 46.513 45.100 0.241 0.000 1.004 41 G HN 0.870 nan 8.290 nan 0.000 0.548 42 E N 1.136 121.451 120.200 0.191 0.000 2.268 42 E HA -0.041 4.304 4.350 -0.008 0.000 0.195 42 E C 2.525 179.141 176.600 0.027 0.000 0.995 42 E CA 1.659 58.142 56.400 0.138 0.000 0.836 42 E CB -0.429 29.396 29.700 0.209 0.000 0.763 42 E HN 0.762 nan 8.360 nan 0.000 0.491 43 T N -1.544 112.994 114.554 -0.026 0.000 3.244 43 T HA 0.512 4.857 4.350 -0.008 0.000 0.254 43 T C 0.646 175.370 174.700 0.041 0.000 1.024 43 T CA -0.042 61.998 62.100 -0.100 0.000 0.920 43 T CB 0.128 68.853 68.868 -0.238 0.000 1.042 43 T HN 0.051 nan 8.240 nan 0.000 0.572 44 A N 1.229 124.110 122.820 0.101 0.000 2.466 44 A HA 0.536 4.851 4.320 -0.008 0.000 0.238 44 A C 0.597 178.213 177.584 0.054 0.000 1.074 44 A CA -0.429 51.680 52.037 0.119 0.000 0.774 44 A CB 0.176 19.231 19.000 0.091 0.000 1.015 44 A HN 0.450 nan 8.150 nan 0.000 0.498 45 S N 0.410 116.144 115.700 0.058 0.000 2.442 45 S HA 0.586 5.051 4.470 -0.008 0.000 0.297 45 S C -0.880 173.722 174.600 0.005 0.000 1.131 45 S CA -0.572 57.655 58.200 0.045 0.000 1.092 45 S CB -0.192 63.048 63.200 0.066 0.000 0.998 45 S HN 0.478 nan 8.310 nan 0.000 0.478 46 L N 5.349 126.574 121.223 0.004 0.000 2.329 46 L HA 0.529 4.864 4.340 -0.008 0.000 0.279 46 L C 0.540 177.431 176.870 0.034 0.000 1.014 46 L CA -0.657 54.171 54.840 -0.019 0.000 0.814 46 L CB 1.543 43.580 42.059 -0.037 0.000 1.257 46 L HN 0.807 nan 8.230 nan 0.000 0.424 47 N N 2.294 121.015 118.700 0.036 0.000 2.374 47 N HA 0.229 4.964 4.740 -0.008 0.000 0.284 47 N C 0.834 176.357 175.510 0.023 0.000 1.280 47 N CA -0.356 52.746 53.050 0.088 0.000 0.963 47 N CB 0.252 38.786 38.487 0.079 0.000 1.141 47 N HN 0.508 nan 8.380 nan 0.000 0.565 48 L N -1.002 120.207 121.223 -0.024 0.000 1.994 48 L HA -0.160 4.175 4.340 -0.008 0.000 0.208 48 L C 2.196 179.070 176.870 0.006 0.000 1.071 48 L CA 1.654 56.404 54.840 -0.151 0.000 0.745 48 L CB -0.810 41.071 42.059 -0.297 0.000 0.892 48 L HN 0.621 nan 8.230 nan 0.000 0.431 49 T N -0.278 114.278 114.554 0.004 0.000 2.665 49 T HA -0.193 4.152 4.350 -0.008 0.000 0.268 49 T C 1.660 176.400 174.700 0.066 0.000 1.035 49 T CA 1.681 63.800 62.100 0.033 0.000 1.151 49 T CB -0.246 68.630 68.868 0.014 0.000 0.862 49 T HN 0.317 nan 8.240 nan 0.000 0.438 50 N N 0.731 119.448 118.700 0.029 0.000 2.300 50 N HA 0.053 4.788 4.740 -0.008 0.000 0.179 50 N C 1.762 177.291 175.510 0.033 0.000 1.016 50 N CA 0.391 53.443 53.050 0.003 0.000 0.876 50 N CB -0.381 38.070 38.487 -0.060 0.000 0.979 50 N HN 0.219 nan 8.380 nan 0.000 0.432 51 L N 0.280 121.526 121.223 0.039 0.000 2.017 51 L HA -0.122 4.213 4.340 -0.008 0.000 0.208 51 L C 1.844 178.812 176.870 0.163 0.000 1.073 51 L CA 1.621 56.478 54.840 0.029 0.000 0.745 51 L CB -0.724 41.179 42.059 -0.259 0.000 0.894 51 L HN 0.053 nan 8.230 nan 0.000 0.432 52 Y N -0.153 120.202 120.300 0.091 0.000 2.220 52 Y HA -0.167 4.378 4.550 -0.008 0.000 0.291 52 Y C 2.515 178.495 175.900 0.134 0.000 1.129 52 Y CA 1.600 59.804 58.100 0.175 0.000 1.161 52 Y CB -0.458 38.066 38.460 0.106 0.000 0.997 52 Y HN 0.316 nan 8.280 nan 0.000 0.522 53 N N -0.941 117.876 118.700 0.196 0.000 2.166 53 N HA -0.137 4.598 4.740 -0.008 0.000 0.186 53 N C 1.739 177.275 175.510 0.043 0.000 1.019 53 N CA 1.872 54.982 53.050 0.100 0.000 0.856 53 N CB -0.619 37.900 38.487 0.054 0.000 0.993 53 N HN 0.278 nan 8.380 nan 0.000 0.426 54 T N -0.514 114.048 114.554 0.014 0.000 2.851 54 T HA 0.070 4.415 4.350 -0.008 0.000 0.262 54 T C 1.346 175.901 174.700 -0.242 0.000 1.043 54 T CA 0.881 62.883 62.100 -0.164 0.000 1.140 54 T CB -0.114 68.581 68.868 -0.288 0.000 0.872 54 T HN 0.148 nan 8.240 nan 0.000 0.446 55 F N 0.653 120.620 119.950 0.028 0.000 2.653 55 F HA 0.390 4.912 4.527 -0.008 0.000 0.288 55 F C 1.140 176.934 175.800 -0.009 0.000 1.121 55 F CA 0.152 58.177 58.000 0.042 0.000 1.384 55 F CB 0.524 39.630 39.000 0.177 0.000 1.115 55 F HN -0.184 nan 8.300 nan 0.000 0.599 56 K N 0.817 121.317 120.400 0.166 0.000 3.253 56 K HA 0.203 4.518 4.320 -0.008 0.000 0.174 56 K C -2.222 174.465 176.600 0.145 0.000 1.071 56 K CA -1.056 55.281 56.287 0.084 0.000 0.836 56 K CB 0.927 33.398 32.500 -0.048 0.000 0.922 56 K HN -0.108 nan 8.250 nan 0.000 0.565 57 P HA -0.150 nan 4.420 nan 0.000 0.225 57 P C 0.490 177.841 177.300 0.085 0.000 1.148 57 P CA 0.843 64.000 63.100 0.094 0.000 0.779 57 P CB 0.375 32.105 31.700 0.051 0.000 0.780 58 K N -0.054 120.392 120.400 0.077 0.000 2.426 58 K HA 0.143 4.458 4.320 -0.008 0.000 0.193 58 K C 0.741 177.386 176.600 0.074 0.000 1.028 58 K CA 0.299 56.622 56.287 0.060 0.000 1.047 58 K CB 0.433 32.958 32.500 0.041 0.000 0.821 58 K HN 0.407 nan 8.250 nan 0.000 0.513 59 E N 1.337 121.612 120.200 0.125 0.000 2.202 59 E HA 0.190 4.535 4.350 -0.008 0.000 0.272 59 E C -0.485 176.188 176.600 0.121 0.000 0.951 59 E CA -0.741 55.745 56.400 0.144 0.000 0.813 59 E CB 1.054 30.898 29.700 0.240 0.000 1.151 59 E HN -0.030 nan 8.360 nan 0.000 0.398 60 N N 1.491 120.214 118.700 0.040 0.000 2.508 60 N HA 0.160 4.895 4.740 -0.008 0.000 0.264 60 N C -0.267 175.133 175.510 -0.183 0.000 1.216 60 N CA 0.048 53.069 53.050 -0.047 0.000 0.943 60 N CB 0.571 39.026 38.487 -0.052 0.000 1.113 60 N HN 0.351 nan 8.380 nan 0.000 0.447 61 I N 2.643 123.006 120.570 -0.345 0.000 2.471 61 I HA 0.125 4.290 4.170 -0.008 0.000 0.286 61 I C -1.752 174.143 176.117 -0.370 0.000 1.079 61 I CA -1.518 59.378 61.300 -0.673 0.000 1.398 61 I CB 0.349 38.004 38.000 -0.575 0.000 1.403 61 I HN 0.222 nan 8.210 nan 0.000 0.530 62 P HA 0.057 nan 4.420 nan 0.000 0.264 62 P C 0.501 177.628 177.300 -0.288 0.000 1.193 62 P CA 0.171 63.076 63.100 -0.325 0.000 0.763 62 P CB 0.708 32.097 31.700 -0.518 0.000 0.810 63 S N 2.848 118.434 115.700 -0.190 0.000 2.402 63 S HA -0.208 4.257 4.470 -0.008 0.000 0.233 63 S C 1.519 176.063 174.600 -0.094 0.000 1.030 63 S CA 1.501 59.635 58.200 -0.110 0.000 1.003 63 S CB -0.436 62.718 63.200 -0.076 0.000 0.813 63 S HN 0.634 nan 8.310 nan 0.000 0.477 64 K N -0.032 120.255 120.400 -0.189 0.000 2.360 64 K HA -0.091 4.224 4.320 -0.008 0.000 0.201 64 K C 0.873 177.504 176.600 0.052 0.000 1.046 64 K CA 1.217 57.432 56.287 -0.120 0.000 0.945 64 K CB -0.358 32.034 32.500 -0.180 0.000 0.750 64 K HN 0.324 nan 8.250 nan 0.000 0.464 65 Y N 1.347 121.708 120.300 0.101 0.000 2.511 65 Y HA 0.206 4.751 4.550 -0.008 0.000 0.279 65 Y C 1.678 177.788 175.900 0.350 0.000 1.157 65 Y CA -0.139 58.106 58.100 0.242 0.000 1.300 65 Y CB -0.326 38.125 38.460 -0.015 0.000 1.052 65 Y HN 0.402 nan 8.280 nan 0.000 0.529 66 G N 0.638 109.627 108.800 0.315 0.000 2.562 66 G HA2 -0.280 3.676 3.960 -0.008 0.000 0.250 66 G HA3 -0.280 3.676 3.960 -0.008 0.000 0.250 66 G C -0.280 174.821 174.900 0.336 0.000 1.269 66 G CA -0.323 44.951 45.100 0.290 0.000 0.919 66 G HN 0.267 nan 8.290 nan 0.000 0.574 67 E N 0.502 120.960 120.200 0.430 0.000 2.319 67 E HA 0.289 4.634 4.350 -0.008 0.000 0.268 67 E C 1.215 178.020 176.600 0.341 0.000 1.050 67 E CA -0.655 55.920 56.400 0.292 0.000 0.878 67 E CB 0.597 30.401 29.700 0.172 0.000 1.066 67 E HN 0.419 nan 8.360 nan 0.000 0.406 68 N N 1.900 120.711 118.700 0.185 0.000 2.137 68 N HA -0.214 4.521 4.740 -0.008 0.000 0.190 68 N C 1.692 177.301 175.510 0.166 0.000 1.017 68 N CA 1.192 54.350 53.050 0.181 0.000 0.859 68 N CB -0.172 38.360 38.487 0.076 0.000 1.002 68 N HN 0.500 nan 8.380 nan 0.000 0.428 69 R N 0.165 120.659 120.500 -0.010 0.000 2.193 69 R HA -0.069 4.266 4.340 -0.008 0.000 0.229 69 R C 0.946 177.162 176.300 -0.140 0.000 1.110 69 R CA 1.128 57.150 56.100 -0.131 0.000 0.988 69 R CB -0.601 29.558 30.300 -0.236 0.000 0.871 69 R HN 0.426 nan 8.270 nan 0.000 0.458 70 H N -0.702 118.442 119.070 0.124 0.000 2.535 70 H HA 0.042 4.593 4.556 -0.008 0.000 0.273 70 H C -0.283 174.933 175.328 -0.186 0.000 0.983 70 H CA 0.388 56.420 56.048 -0.027 0.000 1.238 70 H CB -0.011 29.675 29.762 -0.126 0.000 1.412 70 H HN 0.210 nan 8.280 nan 0.000 0.562 71 W N 1.934 123.318 121.300 0.139 0.000 2.376 71 W HA 0.357 5.012 4.660 -0.008 0.000 0.312 71 W C -0.079 176.469 176.519 0.048 0.000 1.060 71 W CA -0.640 56.755 57.345 0.083 0.000 1.221 71 W CB 0.835 30.322 29.460 0.045 0.000 1.281 71 W HN -0.142 nan 8.180 nan 0.000 0.456 72 N N 3.218 122.058 118.700 0.233 0.000 2.727 72 N HA 0.178 4.913 4.740 -0.008 0.000 0.252 72 N C -1.568 174.037 175.510 0.159 0.000 1.283 72 N CA -0.289 52.860 53.050 0.165 0.000 0.782 72 N CB 1.744 40.316 38.487 0.142 0.000 1.199 72 N HN 0.075 nan 8.380 nan 0.000 0.520 73 V N 1.646 121.644 119.914 0.140 0.000 2.334 73 V HA 0.140 4.255 4.120 -0.008 0.000 0.267 73 V C 0.195 176.328 176.094 0.064 0.000 1.040 73 V CA -0.675 61.683 62.300 0.097 0.000 0.866 73 V CB 0.790 32.631 31.823 0.029 0.000 1.019 73 V HN 0.320 nan 8.190 nan 0.000 0.468 74 D N 4.031 124.487 120.400 0.093 0.000 2.425 74 D HA 0.141 4.776 4.640 -0.008 0.000 0.247 74 D C 1.191 177.513 176.300 0.037 0.000 1.147 74 D CA 0.062 54.110 54.000 0.079 0.000 0.879 74 D CB 1.804 42.686 40.800 0.137 0.000 1.179 74 D HN 0.335 nan 8.370 nan 0.000 0.456 75 L N 2.079 123.322 121.223 0.033 0.000 2.131 75 L HA -0.035 4.300 4.340 -0.008 0.000 0.210 75 L C 1.064 177.933 176.870 -0.001 0.000 1.092 75 L CA 1.019 55.884 54.840 0.042 0.000 0.759 75 L CB -0.065 42.033 42.059 0.065 0.000 0.903 75 L HN 0.347 nan 8.230 nan 0.000 0.435 76 I N 0.935 121.480 120.570 -0.041 0.000 2.782 76 I HA 0.201 4.366 4.170 -0.008 0.000 0.279 76 I C -2.407 173.660 176.117 -0.082 0.000 1.247 76 I CA -1.466 59.774 61.300 -0.100 0.000 1.062 76 I CB 1.267 39.145 38.000 -0.203 0.000 1.421 76 I HN -0.159 nan 8.210 nan 0.000 0.558 77 P HA 0.238 nan 4.420 nan 0.000 0.280 77 P C -0.845 176.331 177.300 -0.207 0.000 1.300 77 P CA -0.228 62.840 63.100 -0.053 0.000 0.785 77 P CB 0.649 32.252 31.700 -0.162 0.000 0.874 78 K N 3.324 123.718 120.400 -0.010 0.000 2.323 78 K HA 0.449 4.764 4.320 -0.008 0.000 0.259 78 K C -0.180 176.591 176.600 0.286 0.000 0.947 78 K CA -0.702 55.572 56.287 -0.022 0.000 0.819 78 K CB 0.995 33.502 32.500 0.011 0.000 1.109 78 K HN 0.187 nan 8.250 nan 0.000 0.429 79 F N 2.329 122.376 119.950 0.161 0.000 2.406 79 F HA 0.347 4.869 4.527 -0.008 0.000 0.327 79 F C 0.709 176.755 175.800 0.410 0.000 1.153 79 F CA -0.869 57.273 58.000 0.236 0.000 1.218 79 F CB 0.300 39.299 39.000 -0.003 0.000 1.215 79 F HN 0.243 nan 8.300 nan 0.000 0.570 80 I N 2.688 123.628 120.570 0.617 0.000 2.389 80 I HA 0.211 4.376 4.170 -0.008 0.000 0.288 80 I C -0.877 175.407 176.117 0.279 0.000 0.999 80 I CA -0.963 60.571 61.300 0.390 0.000 1.129 80 I CB 1.712 39.811 38.000 0.165 0.000 1.288 80 I HN 0.277 nan 8.210 nan 0.000 0.444 81 L N 7.495 128.832 121.223 0.190 0.000 2.418 81 L HA 0.124 4.459 4.340 -0.008 0.000 0.274 81 L C 1.024 177.763 176.870 -0.219 0.000 1.135 81 L CA 0.593 55.336 54.840 -0.161 0.000 0.870 81 L CB 1.255 43.218 42.059 -0.160 0.000 1.154 81 L HN 0.516 nan 8.230 nan 0.000 0.462 82 V N 4.873 124.611 119.914 -0.292 0.000 2.317 82 V HA -0.254 3.861 4.120 -0.008 0.000 0.251 82 V C 1.892 177.852 176.094 -0.223 0.000 1.065 82 V CA 2.345 64.507 62.300 -0.230 0.000 1.049 82 V CB -1.114 30.620 31.823 -0.149 0.000 0.651 82 V HN 1.030 nan 8.190 nan 0.000 0.450 83 G N -0.963 107.701 108.800 -0.227 0.000 3.141 83 G HA2 0.349 4.304 3.960 -0.008 0.000 0.218 83 G HA3 0.349 4.304 3.960 -0.008 0.000 0.218 83 G C 0.651 175.442 174.900 -0.181 0.000 1.170 83 G CA 0.497 45.481 45.100 -0.193 0.000 0.769 83 G HN 0.639 nan 8.290 nan 0.000 0.546 84 G N -0.005 108.689 108.800 -0.177 0.000 2.563 84 G HA2 0.234 4.189 3.960 -0.008 0.000 0.283 84 G HA3 0.234 4.189 3.960 -0.008 0.000 0.283 84 G C 0.742 175.516 174.900 -0.209 0.000 1.309 84 G CA -0.470 44.547 45.100 -0.138 0.000 1.022 84 G HN 0.077 nan 8.290 nan 0.000 0.501 85 N N -0.933 117.663 118.700 -0.175 0.000 2.354 85 N HA -0.084 4.651 4.740 -0.008 0.000 0.179 85 N C 2.116 177.477 175.510 -0.247 0.000 1.021 85 N CA 0.181 53.055 53.050 -0.294 0.000 0.887 85 N CB -0.228 38.199 38.487 -0.101 0.000 0.974 85 N HN 0.307 nan 8.380 nan 0.000 0.437 86 L N 1.095 122.236 121.223 -0.136 0.000 2.046 86 L HA -0.069 4.266 4.340 -0.008 0.000 0.208 86 L C 1.946 178.689 176.870 -0.211 0.000 1.077 86 L CA 1.274 56.024 54.840 -0.151 0.000 0.747 86 L CB -0.620 41.282 42.059 -0.262 0.000 0.896 86 L HN -0.133 nan 8.230 nan 0.000 0.432 87 V N -0.148 119.599 119.914 -0.278 0.000 2.332 87 V HA -0.337 3.778 4.120 -0.008 0.000 0.248 87 V C 2.596 178.511 176.094 -0.298 0.000 1.055 87 V CA 2.210 64.310 62.300 -0.333 0.000 1.038 87 V CB -0.691 30.911 31.823 -0.370 0.000 0.651 87 V HN 0.492 nan 8.190 nan 0.000 0.450 88 K N -0.316 119.855 120.400 -0.381 0.000 2.057 88 K HA -0.090 4.225 4.320 -0.008 0.000 0.207 88 K C 2.044 178.503 176.600 -0.235 0.000 1.049 88 K CA 1.522 57.535 56.287 -0.456 0.000 0.931 88 K CB -0.295 31.561 32.500 -1.073 0.000 0.714 88 K HN 0.384 nan 8.250 nan 0.000 0.440 89 I N 1.177 121.655 120.570 -0.154 0.000 2.226 89 I HA -0.291 3.875 4.170 -0.008 0.000 0.245 89 I C 2.123 178.244 176.117 0.007 0.000 1.100 89 I CA 1.252 62.570 61.300 0.030 0.000 1.374 89 I CB -0.206 37.829 38.000 0.059 0.000 1.057 89 I HN 0.114 nan 8.210 nan 0.000 0.413 90 L N 0.184 121.395 121.223 -0.020 0.000 2.141 90 L HA -0.181 4.154 4.340 -0.008 0.000 0.209 90 L C 2.603 179.430 176.870 -0.072 0.000 1.094 90 L CA 1.090 55.924 54.840 -0.010 0.000 0.763 90 L CB -0.548 41.509 42.059 -0.004 0.000 0.908 90 L HN 0.171 nan 8.230 nan 0.000 0.437 91 K N 0.472 120.808 120.400 -0.107 0.000 2.001 91 K HA -0.215 4.100 4.320 -0.008 0.000 0.208 91 K C 2.074 178.607 176.600 -0.111 0.000 1.048 91 K CA 1.265 57.486 56.287 -0.109 0.000 0.932 91 K CB -0.280 32.149 32.500 -0.120 0.000 0.715 91 K HN 0.214 nan 8.250 nan 0.000 0.437 92 K N 1.172 121.502 120.400 -0.116 0.000 2.044 92 K HA -0.162 4.153 4.320 -0.008 0.000 0.210 92 K C 1.942 178.293 176.600 -0.415 0.000 1.049 92 K CA 2.182 58.339 56.287 -0.217 0.000 0.927 92 K CB -0.189 32.201 32.500 -0.183 0.000 0.713 92 K HN 0.281 nan 8.250 nan 0.000 0.443 93 T N -2.040 112.335 114.554 -0.298 0.000 3.113 93 T HA 0.027 4.372 4.350 -0.008 0.000 0.256 93 T C 0.328 174.979 174.700 -0.081 0.000 1.131 93 T CA 0.329 62.302 62.100 -0.213 0.000 1.074 93 T CB -0.178 68.723 68.868 0.056 0.000 0.944 93 T HN 0.234 nan 8.240 nan 0.000 0.516 94 R N -1.193 119.242 120.500 -0.109 0.000 3.531 94 R HA -0.113 4.222 4.340 -0.008 0.000 0.280 94 R C 1.082 177.285 176.300 -0.161 0.000 1.130 94 R CA 0.649 56.680 56.100 -0.115 0.000 0.757 94 R CB -3.379 26.873 30.300 -0.081 0.000 1.218 94 R HN 0.552 nan 8.270 nan 0.000 0.454 95 V N -0.779 119.040 119.914 -0.157 0.000 3.354 95 V HA -0.078 4.037 4.120 -0.008 0.000 0.258 95 V C 2.369 178.401 176.094 -0.103 0.000 1.159 95 V CA 1.815 64.013 62.300 -0.170 0.000 1.125 95 V CB 0.238 31.714 31.823 -0.578 0.000 0.774 95 V HN 0.734 nan 8.190 nan 0.000 0.464 96 T N 1.070 115.596 114.554 -0.047 0.000 2.721 96 T HA -0.243 4.102 4.350 -0.008 0.000 0.268 96 T C 1.556 176.320 174.700 0.107 0.000 1.038 96 T CA 1.921 64.103 62.100 0.136 0.000 1.145 96 T CB -0.351 68.557 68.868 0.066 0.000 0.858 96 T HN 0.530 nan 8.240 nan 0.000 0.459 97 N N 0.162 118.794 118.700 -0.113 0.000 2.467 97 N HA -0.002 4.733 4.740 -0.008 0.000 0.184 97 N C 0.881 176.258 175.510 -0.221 0.000 1.106 97 N CA 0.472 53.422 53.050 -0.168 0.000 0.892 97 N CB -0.097 38.241 38.487 -0.249 0.000 0.969 97 N HN 0.472 nan 8.380 nan 0.000 0.454 98 Y N 0.860 121.105 120.300 -0.091 0.000 2.583 98 Y HA 0.190 4.735 4.550 -0.008 0.000 0.293 98 Y C 0.764 176.568 175.900 -0.160 0.000 1.157 98 Y CA 0.270 58.295 58.100 -0.125 0.000 1.315 98 Y CB -0.007 38.354 38.460 -0.166 0.000 1.021 98 Y HN -0.078 nan 8.280 nan 0.000 0.536 99 L N -0.603 120.571 121.223 -0.083 0.000 2.341 99 L HA 0.442 4.777 4.340 -0.008 0.000 0.267 99 L C -0.359 176.281 176.870 -0.384 0.000 1.009 99 L CA -0.922 53.720 54.840 -0.329 0.000 0.819 99 L CB 2.255 43.925 42.059 -0.647 0.000 1.323 99 L HN -0.191 nan 8.230 nan 0.000 0.425 100 E N 0.624 120.545 120.200 -0.464 0.000 2.151 100 E HA 0.356 4.701 4.350 -0.008 0.000 0.275 100 E C -1.841 174.459 176.600 -0.500 0.000 0.936 100 E CA -0.550 55.652 56.400 -0.331 0.000 0.777 100 E CB 1.021 30.578 29.700 -0.238 0.000 1.108 100 E HN 0.351 nan 8.360 nan 0.000 0.401 101 W N 4.847 126.100 121.300 -0.078 0.000 2.478 101 W HA 0.479 5.135 4.660 -0.007 0.000 0.318 101 W C -0.734 175.704 176.519 -0.136 0.000 1.062 101 W CA -0.546 56.742 57.345 -0.095 0.000 1.210 101 W CB 0.933 30.349 29.460 -0.073 0.000 1.325 101 W HN 0.284 nan 8.180 nan 0.000 0.496 102 L N 3.477 124.740 121.223 0.067 0.000 2.386 102 L HA 0.499 4.834 4.340 -0.008 0.000 0.271 102 L C -0.106 176.719 176.870 -0.076 0.000 0.993 102 L CA -1.314 53.467 54.840 -0.098 0.000 0.819 102 L CB 1.654 43.498 42.059 -0.358 0.000 1.294 102 L HN 0.122 nan 8.230 nan 0.000 0.414 103 V N 3.650 123.395 119.914 -0.282 0.000 2.740 103 V HA 0.141 4.256 4.120 -0.008 0.000 0.303 103 V C 0.181 176.237 176.094 -0.062 0.000 1.054 103 V CA -0.148 61.970 62.300 -0.302 0.000 1.106 103 V CB 1.697 33.367 31.823 -0.254 0.000 0.957 103 V HN 0.443 nan 8.190 nan 0.000 0.486 104 V N 7.272 127.114 119.914 -0.120 0.000 2.508 104 V HA 0.149 4.264 4.120 -0.008 0.000 0.281 104 V C 1.203 177.277 176.094 -0.033 0.000 1.041 104 V CA 0.164 62.361 62.300 -0.172 0.000 1.016 104 V CB 0.977 32.484 31.823 -0.526 0.000 0.984 104 V HN 1.041 nan 8.190 nan 0.000 0.478 105 E N 3.043 123.262 120.200 0.031 0.000 2.285 105 E HA 0.142 4.487 4.350 -0.008 0.000 0.194 105 E C 0.866 177.533 176.600 0.111 0.000 0.997 105 E CA 0.721 57.165 56.400 0.074 0.000 0.845 105 E CB 0.420 30.177 29.700 0.094 0.000 0.782 105 E HN 0.859 nan 8.360 nan 0.000 0.491 106 G N -0.233 108.660 108.800 0.155 0.000 2.698 106 G HA2 0.392 4.347 3.960 -0.008 0.000 0.293 106 G HA3 0.392 4.347 3.960 -0.008 0.000 0.293 106 G C -1.248 173.781 174.900 0.214 0.000 1.437 106 G CA -0.578 44.632 45.100 0.183 0.000 0.852 106 G HN -0.053 nan 8.290 nan 0.000 0.499 107 S N -0.107 115.616 115.700 0.039 0.000 2.561 107 S HA 0.717 5.183 4.470 -0.008 0.000 0.303 107 S C -1.436 173.080 174.600 -0.141 0.000 1.110 107 S CA -0.422 57.863 58.200 0.142 0.000 1.034 107 S CB 1.076 64.452 63.200 0.294 0.000 1.010 107 S HN 0.478 nan 8.310 nan 0.000 0.482 108 Y N 0.551 120.951 120.300 0.167 0.000 2.570 108 Y HA 0.751 5.296 4.550 -0.008 0.000 0.345 108 Y C -0.129 175.868 175.900 0.161 0.000 1.014 108 Y CA -0.990 57.192 58.100 0.137 0.000 1.063 108 Y CB 1.718 40.239 38.460 0.101 0.000 1.272 108 Y HN 0.477 nan 8.280 nan 0.000 0.477 109 V N 2.268 122.359 119.914 0.295 0.000 2.876 109 V HA 0.424 4.539 4.120 -0.008 0.000 0.312 109 V C -1.819 174.479 176.094 0.340 0.000 1.085 109 V CA -0.962 61.506 62.300 0.279 0.000 0.945 109 V CB 1.953 33.906 31.823 0.216 0.000 1.017 109 V HN 0.731 nan 8.190 nan 0.000 0.428 110 Y N 5.109 125.521 120.300 0.186 0.000 2.336 110 Y HA 0.562 5.107 4.550 -0.008 0.000 0.335 110 Y C 0.100 176.129 175.900 0.214 0.000 1.046 110 Y CA 0.314 58.533 58.100 0.200 0.000 1.198 110 Y CB 0.815 39.351 38.460 0.127 0.000 1.182 110 Y HN 0.695 nan 8.280 nan 0.000 0.502 111 Q N 6.624 126.600 119.800 0.294 0.000 2.406 111 Q HA 0.080 4.415 4.340 -0.008 0.000 0.244 111 Q C -1.618 174.471 176.000 0.148 0.000 0.884 111 Q CA -0.590 55.357 55.803 0.241 0.000 0.813 111 Q CB 0.769 29.564 28.738 0.095 0.000 1.368 111 Q HN 0.887 nan 8.270 nan 0.000 0.439 112 H N 3.826 122.898 119.070 0.004 0.000 2.929 112 H HA 0.136 4.687 4.556 -0.008 0.000 0.317 112 H C -1.007 174.245 175.328 -0.127 0.000 1.031 112 H CA 0.563 56.521 56.048 -0.150 0.000 1.466 112 H CB 0.807 30.572 29.762 0.005 0.000 1.482 112 H HN 0.594 nan 8.280 nan 0.000 0.561 113 Q N 4.872 124.326 119.800 -0.576 0.000 2.325 113 Q HA 0.250 4.586 4.340 -0.008 0.000 0.270 113 Q C -0.567 175.003 176.000 -0.717 0.000 1.020 113 Q CA -0.902 54.606 55.803 -0.491 0.000 0.785 113 Q CB 2.487 31.083 28.738 -0.237 0.000 1.259 113 Q HN 0.562 nan 8.270 nan 0.000 0.452 114 K N 1.680 121.726 120.400 -0.590 0.000 2.355 114 K HA 0.075 4.390 4.320 -0.008 0.000 0.270 114 K C 0.017 176.446 176.600 -0.285 0.000 1.003 114 K CA -0.209 55.814 56.287 -0.440 0.000 0.957 114 K CB 0.655 33.005 32.500 -0.251 0.000 0.939 114 K HN 0.357 nan 8.250 nan 0.000 0.482 115 K N 1.240 121.504 120.400 -0.227 0.000 2.511 115 K HA -0.023 4.292 4.320 -0.008 0.000 0.280 115 K C 0.079 176.551 176.600 -0.212 0.000 1.008 115 K CA 0.088 56.262 56.287 -0.188 0.000 1.050 115 K CB 0.306 32.713 32.500 -0.154 0.000 0.889 115 K HN 0.742 nan 8.250 nan 0.000 0.484 116 G N 2.469 111.158 108.800 -0.186 0.000 2.795 116 G HA2 0.294 4.250 3.960 -0.008 0.000 0.267 116 G HA3 0.294 4.250 3.960 -0.008 0.000 0.267 116 G C -0.025 174.719 174.900 -0.260 0.000 1.362 116 G CA -0.708 44.275 45.100 -0.194 0.000 1.048 116 G HN 0.600 nan 8.290 nan 0.000 0.547 117 F N -1.092 118.840 119.950 -0.030 0.000 2.293 117 F HA 0.241 4.763 4.527 -0.008 0.000 0.297 117 F C 2.101 177.889 175.800 -0.020 0.000 1.089 117 F CA 0.868 58.855 58.000 -0.022 0.000 1.377 117 F CB 0.153 39.141 39.000 -0.019 0.000 1.051 117 F HN 0.007 nan 8.300 nan 0.000 0.511 118 L N -0.543 120.762 121.223 0.136 0.000 2.906 118 L HA 0.239 4.574 4.340 -0.008 0.000 0.255 118 L C -0.062 176.822 176.870 0.024 0.000 1.166 118 L CA -0.052 54.830 54.840 0.069 0.000 0.977 118 L CB 0.104 42.203 42.059 0.066 0.000 1.313 118 L HN 0.010 nan 8.230 nan 0.000 0.549 119 T N -2.931 111.622 114.554 -0.002 0.000 2.912 119 T HA 0.477 4.822 4.350 -0.008 0.000 0.299 119 T C -0.045 174.620 174.700 -0.059 0.000 1.052 119 T CA -0.657 61.426 62.100 -0.028 0.000 0.996 119 T CB 2.054 70.903 68.868 -0.032 0.000 1.070 119 T HN 0.056 nan 8.240 nan 0.000 0.465 120 S N 1.300 116.965 115.700 -0.058 0.000 2.603 120 S HA 0.349 4.814 4.470 -0.008 0.000 0.268 120 S C 0.160 174.686 174.600 -0.123 0.000 1.317 120 S CA -0.902 57.254 58.200 -0.073 0.000 1.012 120 S CB 0.550 63.721 63.200 -0.048 0.000 0.926 120 S HN 0.986 nan 8.310 nan 0.000 0.539 121 E N 0.740 120.852 120.200 -0.148 0.000 2.414 121 E HA 0.149 4.494 4.350 -0.008 0.000 0.263 121 E C -0.642 175.764 176.600 -0.323 0.000 1.000 121 E CA 0.159 56.400 56.400 -0.265 0.000 0.914 121 E CB 0.346 29.921 29.700 -0.208 0.000 0.948 121 E HN 0.560 nan 8.360 nan 0.000 0.444 122 K N 3.077 123.183 120.400 -0.491 0.000 2.482 122 K HA 0.354 4.669 4.320 -0.008 0.000 0.257 122 K C -0.633 175.541 176.600 -0.710 0.000 0.969 122 K CA -0.686 55.340 56.287 -0.436 0.000 0.842 122 K CB 1.097 33.480 32.500 -0.195 0.000 1.359 122 K HN 0.434 nan 8.250 nan 0.000 0.441 123 F N 0.253 120.028 119.950 -0.292 0.000 2.496 123 F HA 0.317 4.839 4.527 -0.008 0.000 0.274 123 F C 0.692 176.123 175.800 -0.614 0.000 0.924 123 F CA -0.449 57.254 58.000 -0.495 0.000 1.147 123 F CB 0.644 39.356 39.000 -0.479 0.000 0.969 123 F HN 0.376 nan 8.300 nan 0.000 0.749 124 I N -1.862 118.481 120.570 -0.378 0.000 2.785 124 I HA 0.590 4.755 4.170 -0.008 0.000 0.302 124 I C -1.172 174.675 176.117 -0.451 0.000 1.069 124 I CA -0.627 60.521 61.300 -0.253 0.000 1.045 124 I CB 2.419 40.411 38.000 -0.014 0.000 1.236 124 I HN -0.063 nan 8.210 nan 0.000 0.429 125 H N 2.363 121.559 119.070 0.210 0.000 2.930 125 H HA 0.387 4.938 4.556 -0.008 0.000 0.371 125 H C -1.170 174.191 175.328 0.055 0.000 1.169 125 H CA -1.037 55.093 56.048 0.138 0.000 1.157 125 H CB 2.207 31.953 29.762 -0.026 0.000 1.789 125 H HN 0.532 nan 8.280 nan 0.000 0.547 126 K N 1.411 121.794 120.400 -0.028 0.000 2.489 126 K HA 0.126 4.441 4.320 -0.008 0.000 0.278 126 K C -0.142 176.339 176.600 -0.198 0.000 1.000 126 K CA -0.177 55.888 56.287 -0.370 0.000 1.012 126 K CB 0.678 33.022 32.500 -0.259 0.000 0.903 126 K HN 0.165 nan 8.250 nan 0.000 0.485 127 V N 6.609 126.419 119.914 -0.173 0.000 2.427 127 V HA 0.098 4.213 4.120 -0.008 0.000 0.268 127 V C -1.757 174.342 176.094 0.008 0.000 1.046 127 V CA -1.528 60.726 62.300 -0.077 0.000 0.970 127 V CB 0.439 32.311 31.823 0.081 0.000 1.001 127 V HN 0.729 nan 8.190 nan 0.000 0.476 128 P HA 0.344 nan 4.420 nan 0.000 0.280 128 P C -0.082 177.424 177.300 0.343 0.000 1.244 128 P CA -0.307 62.893 63.100 0.167 0.000 0.784 128 P CB 1.725 33.522 31.700 0.162 0.000 0.913 129 A N 2.056 125.014 122.820 0.231 0.000 2.551 129 A HA 0.338 4.654 4.320 -0.008 0.000 0.252 129 A C 0.669 178.178 177.584 -0.124 0.000 1.199 129 A CA 0.342 52.424 52.037 0.076 0.000 0.972 129 A CB -0.024 19.108 19.000 0.221 0.000 1.153 129 A HN 0.589 nan 8.150 nan 0.000 0.559 130 T N -3.147 111.437 114.554 0.050 0.000 2.901 130 T HA 0.431 4.777 4.350 -0.008 0.000 0.293 130 T C 0.520 175.393 174.700 0.288 0.000 1.084 130 T CA 0.162 62.293 62.100 0.050 0.000 1.008 130 T CB 1.603 70.498 68.868 0.045 0.000 1.170 130 T HN 0.074 nan 8.240 nan 0.000 0.509 131 D N 1.335 121.880 120.400 0.242 0.000 2.133 131 D HA -0.198 4.437 4.640 -0.008 0.000 0.195 131 D C 1.772 178.180 176.300 0.179 0.000 0.997 131 D CA 1.385 55.542 54.000 0.262 0.000 0.840 131 D CB -0.372 40.532 40.800 0.173 0.000 0.947 131 D HN 0.409 nan 8.370 nan 0.000 0.452 132 M N 0.365 120.042 119.600 0.127 0.000 2.229 132 M HA -0.019 4.456 4.480 -0.008 0.000 0.264 132 M C 2.076 178.431 176.300 0.092 0.000 1.063 132 M CA 1.040 56.395 55.300 0.091 0.000 1.114 132 M CB -0.711 31.927 32.600 0.065 0.000 1.387 132 M HN 0.166 nan 8.290 nan 0.000 0.420 133 E N 0.506 120.776 120.200 0.117 0.000 2.106 133 E HA -0.093 4.252 4.350 -0.008 0.000 0.192 133 E C 2.142 178.806 176.600 0.107 0.000 0.984 133 E CA 1.148 57.611 56.400 0.105 0.000 0.806 133 E CB -0.085 29.685 29.700 0.117 0.000 0.750 133 E HN 0.486 nan 8.360 nan 0.000 0.458 134 A N 1.239 124.155 122.820 0.159 0.000 1.902 134 A HA -0.169 4.146 4.320 -0.008 0.000 0.217 134 A C 2.122 179.731 177.584 0.042 0.000 1.181 134 A CA 0.983 53.070 52.037 0.083 0.000 0.623 134 A CB -0.485 18.522 19.000 0.012 0.000 0.818 134 A HN 0.208 nan 8.150 nan 0.000 0.443 135 L N -0.592 120.664 121.223 0.056 0.000 2.353 135 L HA -0.015 4.320 4.340 -0.008 0.000 0.220 135 L C 1.885 178.771 176.870 0.027 0.000 1.133 135 L CA 1.746 56.610 54.840 0.040 0.000 0.798 135 L CB 0.069 42.158 42.059 0.049 0.000 0.922 135 L HN 0.277 nan 8.230 nan 0.000 0.445 136 V N -1.861 118.070 119.914 0.027 0.000 3.319 136 V HA 0.286 4.401 4.120 -0.008 0.000 0.317 136 V C 0.650 176.745 176.094 0.003 0.000 1.411 136 V CA -0.009 62.302 62.300 0.017 0.000 1.112 136 V CB 0.188 32.027 31.823 0.025 0.000 1.031 136 V HN 0.338 nan 8.190 nan 0.000 0.448 137 S N 2.231 117.923 115.700 -0.012 0.000 2.489 137 S HA 0.444 4.909 4.470 -0.008 0.000 0.277 137 S C -0.956 173.600 174.600 -0.072 0.000 1.230 137 S CA -1.009 57.160 58.200 -0.051 0.000 1.053 137 S CB 1.439 64.584 63.200 -0.092 0.000 0.955 137 S HN 0.514 nan 8.310 nan 0.000 0.488 138 P HA -0.044 nan 4.420 nan 0.000 0.231 138 P C 1.080 178.239 177.300 -0.235 0.000 1.158 138 P CA 0.655 63.705 63.100 -0.084 0.000 0.763 138 P CB 0.038 31.755 31.700 0.028 0.000 0.805 139 L N -1.627 119.408 121.223 -0.312 0.000 2.465 139 L HA 0.036 4.372 4.340 -0.008 0.000 0.224 139 L C 1.152 177.928 176.870 -0.157 0.000 1.145 139 L CA 0.639 55.256 54.840 -0.371 0.000 0.834 139 L CB -0.333 41.435 42.059 -0.485 0.000 0.944 139 L HN -0.058 nan 8.230 nan 0.000 0.451 140 L N -1.224 119.939 121.223 -0.099 0.000 2.386 140 L HA 0.351 4.686 4.340 -0.008 0.000 0.271 140 L C 0.416 177.260 176.870 -0.043 0.000 0.993 140 L CA -0.678 54.140 54.840 -0.036 0.000 0.819 140 L CB 1.982 44.040 42.059 -0.001 0.000 1.294 140 L HN -0.056 nan 8.230 nan 0.000 0.414 141 S N 1.933 117.612 115.700 -0.036 0.000 2.569 141 S HA 0.209 4.674 4.470 -0.008 0.000 0.274 141 S C -0.173 174.415 174.600 -0.020 0.000 1.353 141 S CA -0.646 57.536 58.200 -0.030 0.000 1.023 141 S CB 0.757 63.940 63.200 -0.028 0.000 0.876 141 S HN 0.472 nan 8.310 nan 0.000 0.540 142 L N 3.154 124.368 121.223 -0.015 0.000 2.490 142 L HA 0.436 4.771 4.340 -0.008 0.000 0.274 142 L C 1.254 178.119 176.870 -0.007 0.000 1.201 142 L CA 2.135 56.971 54.840 -0.007 0.000 0.869 142 L CB -0.065 41.991 42.059 -0.005 0.000 1.123 142 L HN 1.565 nan 8.230 nan 0.000 0.484 143 M N 1.696 121.296 119.600 -0.002 0.000 2.958 143 M HA -0.246 4.229 4.480 -0.008 0.000 0.195 143 M C 1.381 177.680 176.300 -0.002 0.000 0.618 143 M CA 1.565 56.864 55.300 -0.001 0.000 0.746 143 M CB -1.999 30.597 32.600 -0.007 0.000 2.675 143 M HN 0.765 nan 8.290 nan 0.000 0.284 144 E N 0.843 121.037 120.200 -0.011 0.000 2.153 144 E HA -0.057 4.288 4.350 -0.008 0.000 0.194 144 E C 1.766 178.361 176.600 -0.009 0.000 0.988 144 E CA 2.289 58.680 56.400 -0.016 0.000 0.811 144 E CB -0.218 29.467 29.700 -0.026 0.000 0.746 144 E HN 0.824 nan 8.360 nan 0.000 0.466 145 K N 0.097 120.496 120.400 -0.003 0.000 2.032 145 K HA -0.129 4.186 4.320 -0.008 0.000 0.209 145 K C 2.008 178.617 176.600 0.015 0.000 1.048 145 K CA 1.555 57.844 56.287 0.004 0.000 0.927 145 K CB -0.240 32.263 32.500 0.006 0.000 0.712 145 K HN 0.245 nan 8.250 nan 0.000 0.441 146 N N 0.700 119.414 118.700 0.023 0.000 2.120 146 N HA -0.137 4.598 4.740 -0.008 0.000 0.188 146 N C 1.881 177.426 175.510 0.058 0.000 1.024 146 N CA 0.941 54.016 53.050 0.041 0.000 0.852 146 N CB -0.095 38.415 38.487 0.039 0.000 1.003 146 N HN 0.222 nan 8.380 nan 0.000 0.424 147 R N 0.663 121.192 120.500 0.048 0.000 2.073 147 R HA -0.070 4.265 4.340 -0.008 0.000 0.234 147 R C 2.485 178.822 176.300 0.061 0.000 1.134 147 R CA 0.971 57.118 56.100 0.079 0.000 0.952 147 R CB -0.761 29.566 30.300 0.045 0.000 0.850 147 R HN 0.291 nan 8.270 nan 0.000 0.433 148 C N 1.404 120.694 119.300 -0.016 0.000 2.440 148 C HA -0.067 4.388 4.460 -0.008 0.000 0.278 148 C C 2.726 177.657 174.990 -0.098 0.000 1.295 148 C CA 0.604 59.561 59.018 -0.102 0.000 1.738 148 C CB -0.728 26.927 27.740 -0.142 0.000 1.987 148 C HN 0.431 nan 8.230 nan 0.000 0.492 149 K N 0.515 120.913 120.400 -0.003 0.000 2.032 149 K HA -0.172 4.143 4.320 -0.008 0.000 0.209 149 K C 1.740 178.407 176.600 0.112 0.000 1.048 149 K CA 1.956 58.285 56.287 0.069 0.000 0.927 149 K CB -0.346 32.203 32.500 0.081 0.000 0.712 149 K HN 0.482 nan 8.250 nan 0.000 0.441 150 N N 0.406 119.185 118.700 0.130 0.000 2.166 150 N HA -0.169 4.566 4.740 -0.008 0.000 0.186 150 N C 1.634 177.212 175.510 0.113 0.000 1.019 150 N CA 1.071 54.245 53.050 0.207 0.000 0.856 150 N CB -0.457 38.220 38.487 0.317 0.000 0.993 150 N HN 0.198 nan 8.380 nan 0.000 0.426 151 F N 1.276 121.045 119.950 -0.303 0.000 2.102 151 F HA -0.188 4.335 4.527 -0.007 0.000 0.298 151 F C 2.043 177.767 175.800 -0.126 0.000 1.105 151 F CA 1.253 58.825 58.000 -0.713 0.000 1.239 151 F CB -0.530 38.083 39.000 -0.645 0.000 0.991 151 F HN -0.048 nan 8.300 nan 0.000 0.474 152 Y N 1.153 121.342 120.300 -0.185 0.000 2.224 152 Y HA -0.220 4.325 4.550 -0.008 0.000 0.289 152 Y C 2.623 178.447 175.900 -0.128 0.000 1.146 152 Y CA 1.380 59.361 58.100 -0.198 0.000 1.182 152 Y CB -1.382 37.068 38.460 -0.017 0.000 0.983 152 Y HN 0.289 nan 8.280 nan 0.000 0.524 153 Q N -1.453 118.431 119.800 0.140 0.000 2.061 153 Q HA -0.278 4.057 4.340 -0.008 0.000 0.204 153 Q C 2.135 178.217 176.000 0.136 0.000 0.984 153 Q CA 2.034 57.915 55.803 0.129 0.000 0.846 153 Q CB -0.658 28.177 28.738 0.162 0.000 0.902 153 Q HN 0.546 nan 8.270 nan 0.000 0.421 154 Y N 0.970 121.285 120.300 0.025 0.000 2.081 154 Y HA -0.286 4.259 4.550 -0.008 0.000 0.280 154 Y C 2.093 178.009 175.900 0.027 0.000 1.163 154 Y CA 1.547 59.701 58.100 0.090 0.000 1.135 154 Y CB -0.388 38.180 38.460 0.180 0.000 0.970 154 Y HN -0.137 nan 8.280 nan 0.000 0.498 155 V N -0.865 118.916 119.914 -0.223 0.000 2.407 155 V HA -0.278 3.837 4.120 -0.008 0.000 0.248 155 V C 2.617 178.646 176.094 -0.109 0.000 1.055 155 V CA 1.999 64.115 62.300 -0.307 0.000 1.049 155 V CB -1.116 30.424 31.823 -0.472 0.000 0.662 155 V HN 0.499 nan 8.190 nan 0.000 0.455 156 S N -0.568 115.083 115.700 -0.083 0.000 2.400 156 S HA -0.214 4.251 4.470 -0.008 0.000 0.232 156 S C 1.774 176.375 174.600 0.003 0.000 1.025 156 S CA 1.765 59.943 58.200 -0.037 0.000 0.993 156 S CB -0.191 62.996 63.200 -0.023 0.000 0.808 156 S HN 0.759 nan 8.310 nan 0.000 0.478 157 E N -1.315 118.892 120.200 0.011 0.000 2.481 157 E HA 0.066 4.411 4.350 -0.008 0.000 0.198 157 E C -0.233 176.382 176.600 0.024 0.000 1.027 157 E CA -0.487 55.925 56.400 0.020 0.000 0.900 157 E CB 0.244 29.967 29.700 0.038 0.000 0.993 157 E HN 0.607 nan 8.360 nan 0.000 0.482 158 W N 2.384 123.554 121.300 -0.216 0.000 2.190 158 W HA 0.082 4.739 4.660 -0.005 0.000 0.330 158 W C -0.215 176.279 176.519 -0.041 0.000 1.299 158 W CA 0.345 57.566 57.345 -0.206 0.000 1.215 158 W CB 0.682 29.897 29.460 -0.408 0.000 1.147 158 W HN -0.210 nan 8.180 nan 0.000 0.563 159 D N 3.823 123.766 120.400 -0.761 0.000 2.863 159 D HA 0.270 4.905 4.640 -0.008 0.000 0.245 159 D C 0.582 176.297 176.300 -0.975 0.000 1.211 159 D CA -0.070 53.510 54.000 -0.699 0.000 0.888 159 D CB 2.153 42.773 40.800 -0.299 0.000 1.483 159 D HN 0.536 nan 8.370 nan 0.000 0.533 160 A N 3.822 126.055 122.820 -0.978 0.000 2.076 160 A HA -0.170 4.145 4.320 -0.008 0.000 0.220 160 A C 1.285 178.951 177.584 0.137 0.000 1.160 160 A CA 1.432 53.207 52.037 -0.436 0.000 0.653 160 A CB -0.289 18.711 19.000 -0.000 0.000 0.801 160 A HN 0.705 nan 8.150 nan 0.000 0.455 161 N N -1.360 117.341 118.700 0.002 0.000 2.184 161 N HA 0.123 4.858 4.740 -0.008 0.000 0.206 161 N C -0.650 174.786 175.510 -0.123 0.000 1.151 161 N CA -0.015 53.045 53.050 0.015 0.000 0.878 161 N CB 0.575 39.050 38.487 -0.019 0.000 1.014 161 N HN 0.225 nan 8.380 nan 0.000 0.512 162 K N 0.950 121.215 120.400 -0.226 0.000 2.521 162 K HA 0.248 4.563 4.320 -0.008 0.000 0.248 162 K C 0.233 176.347 176.600 -0.811 0.000 0.978 162 K CA -0.353 55.704 56.287 -0.384 0.000 0.947 162 K CB 2.167 34.511 32.500 -0.260 0.000 1.165 162 K HN 0.041 nan 8.250 nan 0.000 0.445 163 R N 2.368 122.218 120.500 -1.083 0.000 2.120 163 R HA -0.150 4.185 4.340 -0.008 0.000 0.234 163 R C 1.430 177.236 176.300 -0.824 0.000 1.123 163 R CA 2.063 57.169 56.100 -1.657 0.000 0.975 163 R CB 0.083 29.736 30.300 -1.078 0.000 0.866 163 R HN 0.561 nan 8.270 nan 0.000 0.446 164 N N 0.044 118.471 118.700 -0.455 0.000 2.550 164 N HA -0.116 4.619 4.740 -0.008 0.000 0.186 164 N C 1.019 176.469 175.510 -0.100 0.000 1.110 164 N CA 1.510 54.438 53.050 -0.203 0.000 0.912 164 N CB -0.284 38.117 38.487 -0.143 0.000 0.968 164 N HN 0.318 nan 8.380 nan 0.000 0.448 165 T N -5.645 108.822 114.554 -0.145 0.000 3.086 165 T HA 0.134 4.479 4.350 -0.008 0.000 0.250 165 T C 0.609 175.490 174.700 0.303 0.000 1.074 165 T CA -0.443 61.675 62.100 0.030 0.000 0.988 165 T CB -0.441 68.394 68.868 -0.054 0.000 0.988 165 T HN 0.098 nan 8.240 nan 0.000 0.530 166 W N 1.675 123.049 121.300 0.124 0.000 2.863 166 W HA 0.339 4.997 4.660 -0.004 0.000 0.258 166 W C 0.791 177.570 176.519 0.433 0.000 1.298 166 W CA -0.715 56.823 57.345 0.321 0.000 1.451 166 W CB -0.830 28.769 29.460 0.231 0.000 1.107 166 W HN 0.327 nan 8.180 nan 0.000 0.641 167 D N 1.204 121.903 120.400 0.498 0.000 2.708 167 D HA -0.278 4.357 4.640 -0.008 0.000 0.236 167 D C 0.310 176.738 176.300 0.214 0.000 1.146 167 D CA 1.488 55.681 54.000 0.321 0.000 0.662 167 D CB -1.524 39.478 40.800 0.336 0.000 1.059 167 D HN 0.207 nan 8.370 nan 0.000 0.428 168 N N -1.572 117.288 118.700 0.267 0.000 2.776 168 N HA -0.223 4.513 4.740 -0.008 0.000 0.250 168 N C -0.448 175.160 175.510 0.163 0.000 1.112 168 N CA 1.139 54.314 53.050 0.208 0.000 0.733 168 N CB -1.321 37.235 38.487 0.114 0.000 1.097 168 N HN 0.516 nan 8.380 nan 0.000 0.558 169 L N 0.848 122.199 121.223 0.212 0.000 2.277 169 L HA 0.287 4.622 4.340 -0.008 0.000 0.284 169 L C 0.487 177.415 176.870 0.097 0.000 1.028 169 L CA -0.687 54.202 54.840 0.082 0.000 0.835 169 L CB 1.295 43.337 42.059 -0.027 0.000 1.215 169 L HN -0.111 nan 8.230 nan 0.000 0.425 170 D N 6.425 126.865 120.400 0.068 0.000 2.342 170 D HA 0.077 4.712 4.640 -0.008 0.000 0.260 170 D C -1.467 174.707 176.300 -0.210 0.000 1.278 170 D CA -1.666 52.300 54.000 -0.057 0.000 0.910 170 D CB 1.487 42.362 40.800 0.125 0.000 1.079 170 D HN 0.269 nan 8.370 nan 0.000 0.496 171 P HA -0.071 nan 4.420 nan 0.000 0.241 171 P C 0.585 177.697 177.300 -0.313 0.000 1.191 171 P CA 0.551 63.435 63.100 -0.359 0.000 0.771 171 P CB 0.039 31.524 31.700 -0.357 0.000 0.929 172 Y N 0.271 120.523 120.300 -0.080 0.000 2.503 172 Y HA 0.126 4.671 4.550 -0.008 0.000 0.278 172 Y C 2.782 178.712 175.900 0.050 0.000 1.111 172 Y CA 1.324 59.428 58.100 0.006 0.000 1.270 172 Y CB -0.712 37.683 38.460 -0.109 0.000 1.063 172 Y HN -0.031 nan 8.280 nan 0.000 0.548 173 K N 0.617 121.099 120.400 0.137 0.000 2.262 173 K HA 0.341 4.656 4.320 -0.008 0.000 0.200 173 K C 0.524 177.157 176.600 0.056 0.000 1.058 173 K CA 0.307 56.654 56.287 0.100 0.000 0.974 173 K CB -0.568 31.989 32.500 0.095 0.000 0.910 173 K HN 0.165 nan 8.250 nan 0.000 0.484 174 L N 2.908 124.145 121.223 0.023 0.000 2.417 174 L HA 0.262 4.597 4.340 -0.008 0.000 0.268 174 L C 1.038 177.900 176.870 -0.013 0.000 1.158 174 L CA -0.681 54.158 54.840 -0.001 0.000 0.819 174 L CB 1.482 43.528 42.059 -0.021 0.000 1.112 174 L HN 0.556 nan 8.230 nan 0.000 0.458 175 T N -1.053 113.487 114.554 -0.024 0.000 2.816 175 T HA 0.142 4.487 4.350 -0.008 0.000 0.282 175 T C 0.828 175.476 174.700 -0.087 0.000 0.993 175 T CA -0.712 61.359 62.100 -0.047 0.000 0.994 175 T CB 1.097 69.934 68.868 -0.052 0.000 1.025 175 T HN 0.578 nan 8.240 nan 0.000 0.529 176 M N 0.875 120.403 119.600 -0.120 0.000 2.213 176 M HA 0.065 4.540 4.480 -0.008 0.000 0.263 176 M C 1.722 177.846 176.300 -0.295 0.000 1.062 176 M CA 1.204 56.372 55.300 -0.220 0.000 1.105 176 M CB -1.317 31.202 32.600 -0.136 0.000 1.385 176 M HN 0.727 nan 8.290 nan 0.000 0.417 177 L N 0.177 121.314 121.223 -0.143 0.000 2.046 177 L HA -0.160 4.175 4.340 -0.008 0.000 0.208 177 L C 1.893 178.774 176.870 0.017 0.000 1.077 177 L CA 1.990 56.826 54.840 -0.006 0.000 0.747 177 L CB -0.822 41.222 42.059 -0.024 0.000 0.896 177 L HN 0.426 nan 8.230 nan 0.000 0.432 178 E N -0.541 119.649 120.200 -0.018 0.000 2.153 178 E HA -0.203 4.142 4.350 -0.008 0.000 0.194 178 E C 2.169 178.789 176.600 0.033 0.000 0.988 178 E CA 1.128 57.533 56.400 0.009 0.000 0.811 178 E CB -0.077 29.620 29.700 -0.005 0.000 0.746 178 E HN 0.449 nan 8.360 nan 0.000 0.466 179 I N 0.375 120.941 120.570 -0.007 0.000 2.252 179 I HA -0.237 3.929 4.170 -0.008 0.000 0.245 179 I C 2.073 178.317 176.117 0.212 0.000 1.102 179 I CA 1.390 62.732 61.300 0.070 0.000 1.385 179 I CB -1.039 36.973 38.000 0.020 0.000 1.064 179 I HN 0.128 nan 8.210 nan 0.000 0.414 180 Y N 1.744 122.086 120.300 0.070 0.000 2.097 180 Y HA -0.225 4.321 4.550 -0.008 0.000 0.282 180 Y C 2.623 178.531 175.900 0.013 0.000 1.152 180 Y CA 1.244 59.320 58.100 -0.040 0.000 1.136 180 Y CB -0.986 37.400 38.460 -0.123 0.000 0.975 180 Y HN 0.164 nan 8.280 nan 0.000 0.498 181 K N -1.092 119.414 120.400 0.177 0.000 2.152 181 K HA -0.261 4.054 4.320 -0.008 0.000 0.206 181 K C 1.936 178.563 176.600 0.045 0.000 1.048 181 K CA 1.678 58.012 56.287 0.078 0.000 0.933 181 K CB -0.384 32.146 32.500 0.049 0.000 0.721 181 K HN 0.406 nan 8.250 nan 0.000 0.447 182 H N -0.278 118.772 119.070 -0.033 0.000 2.387 182 H HA -0.092 4.460 4.556 -0.008 0.000 0.299 182 H C 1.143 176.299 175.328 -0.287 0.000 1.090 182 H CA 1.661 57.596 56.048 -0.188 0.000 1.332 182 H CB -0.017 29.566 29.762 -0.298 0.000 1.386 182 H HN 0.110 nan 8.280 nan 0.000 0.516 183 F N -0.079 119.852 119.950 -0.032 0.000 2.797 183 F HA 0.118 4.640 4.527 -0.009 0.000 0.302 183 F C 1.138 176.882 175.800 -0.094 0.000 1.130 183 F CA 0.308 58.266 58.000 -0.069 0.000 1.387 183 F CB -0.011 39.019 39.000 0.050 0.000 1.107 183 F HN 0.168 nan 8.300 nan 0.000 0.577 184 N N 1.555 120.269 118.700 0.024 0.000 2.740 184 N HA -0.213 4.522 4.740 -0.008 0.000 0.248 184 N C -0.515 174.979 175.510 -0.026 0.000 1.062 184 N CA 0.319 53.358 53.050 -0.017 0.000 0.704 184 N CB -1.193 37.267 38.487 -0.045 0.000 0.968 184 N HN 0.245 nan 8.380 nan 0.000 0.547 185 L N 0.569 121.765 121.223 -0.045 0.000 2.380 185 L HA 0.221 4.556 4.340 -0.008 0.000 0.273 185 L C 1.834 178.598 176.870 -0.176 0.000 1.138 185 L CA -0.683 54.062 54.840 -0.157 0.000 0.832 185 L CB 0.616 42.483 42.059 -0.320 0.000 1.124 185 L HN 0.371 nan 8.230 nan 0.000 0.454 186 C N 1.606 120.806 119.300 -0.167 0.000 2.470 186 C HA 0.217 4.672 4.460 -0.008 0.000 0.350 186 C C 1.609 176.485 174.990 -0.191 0.000 1.341 186 C CA -0.623 58.309 59.018 -0.143 0.000 2.440 186 C CB 1.238 28.921 27.740 -0.096 0.000 2.295 186 C HN 0.907 nan 8.230 nan 0.000 0.645 187 Q N 0.306 120.022 119.800 -0.140 0.000 2.050 187 Q HA -0.070 4.265 4.340 -0.008 0.000 0.202 187 Q C 1.788 177.703 176.000 -0.142 0.000 0.980 187 Q CA 2.081 57.799 55.803 -0.141 0.000 0.840 187 Q CB -0.688 27.998 28.738 -0.087 0.000 0.898 187 Q HN 0.866 nan 8.270 nan 0.000 0.424 188 L N -0.308 120.859 121.223 -0.092 0.000 2.083 188 L HA -0.196 4.139 4.340 -0.008 0.000 0.209 188 L C 2.248 179.084 176.870 -0.056 0.000 1.083 188 L CA 1.654 56.471 54.840 -0.038 0.000 0.752 188 L CB -0.680 41.378 42.059 -0.001 0.000 0.899 188 L HN 0.274 nan 8.230 nan 0.000 0.433 189 T N 0.031 114.480 114.554 -0.175 0.000 2.737 189 T HA -0.143 4.202 4.350 -0.008 0.000 0.265 189 T C 1.909 176.145 174.700 -0.773 0.000 1.038 189 T CA 1.309 63.145 62.100 -0.441 0.000 1.144 189 T CB -0.222 68.418 68.868 -0.380 0.000 0.866 189 T HN 0.185 nan 8.240 nan 0.000 0.434 190 I N 1.489 121.681 120.570 -0.630 0.000 2.208 190 I HA -0.220 3.945 4.170 -0.008 0.000 0.245 190 I C 2.329 178.264 176.117 -0.304 0.000 1.097 190 I CA 1.222 62.099 61.300 -0.705 0.000 1.363 190 I CB -0.438 37.179 38.000 -0.637 0.000 1.051 190 I HN 0.147 nan 8.210 nan 0.000 0.413 191 D N 0.986 121.277 120.400 -0.181 0.000 2.106 191 D HA -0.230 4.405 4.640 -0.008 0.000 0.191 191 D C 1.998 178.343 176.300 0.075 0.000 0.997 191 D CA 1.811 55.797 54.000 -0.023 0.000 0.834 191 D CB -0.490 40.288 40.800 -0.037 0.000 0.956 191 D HN 0.498 nan 8.370 nan 0.000 0.448 192 F N 0.322 120.288 119.950 0.026 0.000 2.293 192 F HA 0.121 4.643 4.527 -0.008 0.000 0.297 192 F C 2.041 177.889 175.800 0.081 0.000 1.089 192 F CA 0.408 58.448 58.000 0.066 0.000 1.377 192 F CB -0.891 38.132 39.000 0.038 0.000 1.051 192 F HN -0.127 nan 8.300 nan 0.000 0.511 193 L N 1.111 122.000 121.223 -0.557 0.000 2.012 193 L HA -0.087 4.248 4.340 -0.008 0.000 0.210 193 L C 2.890 179.773 176.870 0.022 0.000 1.073 193 L CA 1.593 56.296 54.840 -0.228 0.000 0.748 193 L CB -1.477 40.408 42.059 -0.290 0.000 0.891 193 L HN 0.445 nan 8.230 nan 0.000 0.431 194 G N -1.690 107.185 108.800 0.124 0.000 2.404 194 G HA2 -0.199 3.756 3.960 -0.008 0.000 0.215 194 G HA3 -0.199 3.756 3.960 -0.008 0.000 0.215 194 G C 1.415 176.374 174.900 0.098 0.000 1.174 194 G CA 0.446 45.623 45.100 0.129 0.000 0.780 194 G HN 0.424 nan 8.290 nan 0.000 0.537 195 H N -0.233 118.926 119.070 0.148 0.000 2.465 195 H HA 0.260 4.811 4.556 -0.008 0.000 0.289 195 H C 2.563 178.001 175.328 0.183 0.000 1.022 195 H CA 0.811 56.972 56.048 0.188 0.000 1.340 195 H CB 0.490 30.361 29.762 0.181 0.000 1.437 195 H HN 0.442 nan 8.280 nan 0.000 0.539 196 A N 0.365 123.349 122.820 0.273 0.000 2.288 196 A HA 0.217 4.532 4.320 -0.008 0.000 0.216 196 A C 1.960 179.540 177.584 -0.007 0.000 1.199 196 A CA 0.115 52.286 52.037 0.223 0.000 0.891 196 A CB 0.389 19.558 19.000 0.281 0.000 0.923 196 A HN 0.109 nan 8.150 nan 0.000 0.500 197 V N -1.295 118.533 119.914 -0.144 0.000 2.948 197 V HA 0.161 4.277 4.120 -0.008 0.000 0.234 197 V C 2.617 178.513 176.094 -0.330 0.000 1.205 197 V CA 1.106 63.056 62.300 -0.584 0.000 1.234 197 V CB -0.559 31.052 31.823 -0.354 0.000 1.020 197 V HN 0.381 nan 8.190 nan 0.000 0.491 198 A N -0.364 122.323 122.820 -0.222 0.000 2.119 198 A HA 0.094 4.409 4.320 -0.008 0.000 0.217 198 A C 1.404 178.708 177.584 -0.468 0.000 1.153 198 A CA 0.710 52.525 52.037 -0.370 0.000 0.692 198 A CB -0.507 18.213 19.000 -0.466 0.000 0.799 198 A HN 0.589 nan 8.150 nan 0.000 0.458 199 L N -2.222 118.875 121.223 -0.210 0.000 3.865 199 L HA -0.256 4.079 4.340 -0.008 0.000 0.408 199 L C -0.570 176.279 176.870 -0.034 0.000 1.209 199 L CA -0.222 54.581 54.840 -0.061 0.000 0.940 199 L CB -2.370 39.609 42.059 -0.132 0.000 1.971 199 L HN 0.430 nan 8.230 nan 0.000 0.899 200 Y N -0.424 119.835 120.300 -0.069 0.000 2.298 200 Y HA 0.273 4.818 4.550 -0.008 0.000 0.329 200 Y C 1.519 177.359 175.900 -0.100 0.000 1.293 200 Y CA -0.328 57.711 58.100 -0.101 0.000 1.388 200 Y CB 0.498 38.820 38.460 -0.231 0.000 1.309 200 Y HN -0.018 nan 8.280 nan 0.000 0.544 201 L N 0.636 121.963 121.223 0.173 0.000 2.513 201 L HA 0.145 4.480 4.340 -0.008 0.000 0.222 201 L C -0.308 176.613 176.870 0.086 0.000 1.096 201 L CA 0.318 55.249 54.840 0.151 0.000 0.857 201 L CB -0.370 41.794 42.059 0.175 0.000 1.026 201 L HN 0.732 nan 8.230 nan 0.000 0.469 202 N N -3.214 115.488 118.700 0.004 0.000 3.277 202 N HA 0.121 4.856 4.740 -0.008 0.000 0.278 202 N C -0.810 174.752 175.510 0.088 0.000 1.544 202 N CA -0.682 52.422 53.050 0.089 0.000 0.869 202 N CB 0.307 38.850 38.487 0.093 0.000 1.584 202 N HN -0.283 nan 8.380 nan 0.000 0.564 203 D N -0.906 119.560 120.400 0.110 0.000 2.358 203 D HA 0.153 4.788 4.640 -0.008 0.000 0.224 203 D C -0.120 176.057 176.300 -0.205 0.000 1.123 203 D CA 0.047 54.042 54.000 -0.007 0.000 0.833 203 D CB -0.096 40.710 40.800 0.011 0.000 0.946 203 D HN 0.417 nan 8.370 nan 0.000 0.505 204 D N 0.121 120.448 120.400 -0.121 0.000 2.182 204 D HA -0.198 4.437 4.640 -0.008 0.000 0.201 204 D C 1.969 178.130 176.300 -0.233 0.000 0.986 204 D CA 0.777 54.689 54.000 -0.147 0.000 0.847 204 D CB -0.384 40.367 40.800 -0.081 0.000 0.942 204 D HN 0.519 nan 8.370 nan 0.000 0.467 205 Y N 0.418 120.491 120.300 -0.379 0.000 2.298 205 Y HA -0.122 4.423 4.550 -0.008 0.000 0.287 205 Y C 2.001 177.763 175.900 -0.230 0.000 1.164 205 Y CA 0.694 58.523 58.100 -0.451 0.000 1.229 205 Y CB -0.889 36.987 38.460 -0.974 0.000 0.977 205 Y HN -0.057 nan 8.280 nan 0.000 0.538 206 L N 0.541 121.220 121.223 -0.907 0.000 2.079 206 L HA -0.203 4.132 4.340 -0.008 0.000 0.210 206 L C 2.210 178.920 176.870 -0.268 0.000 1.081 206 L CA 1.879 56.353 54.840 -0.609 0.000 0.752 206 L CB -0.440 41.322 42.059 -0.495 0.000 0.896 206 L HN 0.273 nan 8.230 nan 0.000 0.433 207 K N -0.928 119.346 120.400 -0.210 0.000 2.379 207 K HA 0.063 4.378 4.320 -0.008 0.000 0.194 207 K C 0.462 177.016 176.600 -0.077 0.000 1.031 207 K CA 0.024 56.243 56.287 -0.114 0.000 1.037 207 K CB 0.258 32.704 32.500 -0.091 0.000 0.824 207 K HN 0.385 nan 8.250 nan 0.000 0.516 208 Q N 0.990 120.739 119.800 -0.086 0.000 2.256 208 Q HA 0.202 4.537 4.340 -0.008 0.000 0.232 208 Q C -2.507 173.471 176.000 -0.037 0.000 0.965 208 Q CA -2.326 53.449 55.803 -0.046 0.000 0.908 208 Q CB 0.371 29.076 28.738 -0.054 0.000 1.209 208 Q HN -0.129 nan 8.270 nan 0.000 0.489 209 P HA -0.108 nan 4.420 nan 0.000 0.265 209 P C -0.440 176.822 177.300 -0.064 0.000 1.187 209 P CA 0.409 63.529 63.100 0.034 0.000 0.766 209 P CB 0.572 32.401 31.700 0.216 0.000 0.820 210 A N 3.881 126.666 122.820 -0.059 0.000 1.933 210 A HA -0.226 4.089 4.320 -0.008 0.000 0.218 210 A C 1.979 179.440 177.584 -0.205 0.000 1.175 210 A CA 1.831 53.786 52.037 -0.136 0.000 0.628 210 A CB -1.908 17.007 19.000 -0.142 0.000 0.814 210 A HN 0.761 nan 8.150 nan 0.000 0.444 211 Y N -0.319 119.820 120.300 -0.268 0.000 2.193 211 Y HA -0.199 4.347 4.550 -0.007 0.000 0.285 211 Y C 1.713 177.562 175.900 -0.086 0.000 1.166 211 Y CA 1.463 59.442 58.100 -0.201 0.000 1.181 211 Y CB -0.849 37.414 38.460 -0.328 0.000 0.976 211 Y HN 0.160 nan 8.280 nan 0.000 0.520 212 L N 0.293 121.036 121.223 -0.799 0.000 2.042 212 L HA -0.203 4.132 4.340 -0.008 0.000 0.210 212 L C 2.456 179.218 176.870 -0.180 0.000 1.076 212 L CA 2.074 56.609 54.840 -0.508 0.000 0.749 212 L CB -0.842 40.950 42.059 -0.446 0.000 0.893 212 L HN 0.332 nan 8.230 nan 0.000 0.432 213 T N -0.522 113.947 114.554 -0.143 0.000 2.937 213 T HA 0.021 4.366 4.350 -0.008 0.000 0.260 213 T C 1.961 176.541 174.700 -0.200 0.000 1.051 213 T CA 0.612 62.670 62.100 -0.071 0.000 1.141 213 T CB -0.081 68.814 68.868 0.044 0.000 0.879 213 T HN 0.132 nan 8.240 nan 0.000 0.459 214 L N 1.043 122.044 121.223 -0.370 0.000 2.042 214 L HA -0.105 4.230 4.340 -0.008 0.000 0.210 214 L C 2.868 179.487 176.870 -0.417 0.000 1.076 214 L CA 1.177 55.636 54.840 -0.634 0.000 0.749 214 L CB -0.494 40.647 42.059 -1.531 0.000 0.893 214 L HN 0.179 nan 8.230 nan 0.000 0.432 215 E N 0.206 120.289 120.200 -0.195 0.000 2.077 215 E HA -0.201 4.144 4.350 -0.008 0.000 0.193 215 E C 2.340 178.927 176.600 -0.022 0.000 0.989 215 E CA 1.184 57.623 56.400 0.066 0.000 0.800 215 E CB -0.110 29.691 29.700 0.168 0.000 0.746 215 E HN 0.495 nan 8.360 nan 0.000 0.452 216 R N 0.214 120.654 120.500 -0.099 0.000 2.075 216 R HA 0.005 4.340 4.340 -0.008 0.000 0.232 216 R C 2.598 178.834 176.300 -0.106 0.000 1.126 216 R CA 0.908 56.928 56.100 -0.134 0.000 0.963 216 R CB -0.258 29.878 30.300 -0.274 0.000 0.858 216 R HN 0.164 nan 8.270 nan 0.000 0.435 217 I N 0.870 121.367 120.570 -0.121 0.000 2.179 217 I HA -0.296 3.869 4.170 -0.008 0.000 0.242 217 I C 2.544 178.617 176.117 -0.075 0.000 1.088 217 I CA 1.303 62.553 61.300 -0.083 0.000 1.357 217 I CB -0.280 37.691 38.000 -0.048 0.000 1.051 217 I HN 0.147 nan 8.210 nan 0.000 0.409 218 K N 0.908 121.254 120.400 -0.090 0.000 2.063 218 K HA -0.236 4.079 4.320 -0.008 0.000 0.208 218 K C 2.193 178.774 176.600 -0.033 0.000 1.048 218 K CA 1.470 57.726 56.287 -0.052 0.000 0.928 218 K CB -0.129 32.394 32.500 0.038 0.000 0.713 218 K HN 0.096 nan 8.250 nan 0.000 0.442 219 L N 0.419 121.627 121.223 -0.024 0.000 2.046 219 L HA -0.196 4.139 4.340 -0.008 0.000 0.208 219 L C 2.085 178.912 176.870 -0.072 0.000 1.077 219 L CA 1.658 56.469 54.840 -0.048 0.000 0.747 219 L CB -0.645 41.383 42.059 -0.051 0.000 0.896 219 L HN 0.253 nan 8.230 nan 0.000 0.432 220 Y N -0.428 119.769 120.300 -0.172 0.000 2.097 220 Y HA -0.344 4.200 4.550 -0.009 0.000 0.282 220 Y C 2.470 178.254 175.900 -0.194 0.000 1.152 220 Y CA 2.442 60.423 58.100 -0.199 0.000 1.136 220 Y CB -0.190 38.175 38.460 -0.157 0.000 0.975 220 Y HN 0.177 nan 8.280 nan 0.000 0.498 221 M N -0.262 119.361 119.600 0.039 0.000 2.108 221 M HA -0.325 4.150 4.480 -0.008 0.000 0.261 221 M C 2.203 178.430 176.300 -0.122 0.000 1.066 221 M CA 2.045 57.299 55.300 -0.076 0.000 1.107 221 M CB -0.461 32.044 32.600 -0.158 0.000 1.356 221 M HN 0.364 nan 8.290 nan 0.000 0.406 222 Q N -0.518 119.214 119.800 -0.113 0.000 2.119 222 Q HA -0.108 4.227 4.340 -0.008 0.000 0.201 222 Q C 2.127 178.037 176.000 -0.150 0.000 0.972 222 Q CA 1.584 57.319 55.803 -0.114 0.000 0.847 222 Q CB -0.104 28.580 28.738 -0.090 0.000 0.903 222 Q HN 0.453 nan 8.270 nan 0.000 0.433 223 S N 1.194 116.769 115.700 -0.209 0.000 2.442 223 S HA -0.106 4.359 4.470 -0.008 0.000 0.236 223 S C 1.956 176.411 174.600 -0.241 0.000 1.007 223 S CA 0.975 59.022 58.200 -0.255 0.000 0.965 223 S CB -0.314 62.658 63.200 -0.380 0.000 0.773 223 S HN 0.517 nan 8.310 nan 0.000 0.504 224 I N 0.783 121.204 120.570 -0.249 0.000 2.928 224 I HA -0.020 4.145 4.170 -0.008 0.000 0.266 224 I C 2.130 178.189 176.117 -0.096 0.000 1.234 224 I CA 1.135 62.328 61.300 -0.179 0.000 1.483 224 I CB -0.486 37.410 38.000 -0.173 0.000 1.097 224 I HN 0.263 nan 8.210 nan 0.000 0.455 225 S N 2.059 117.694 115.700 -0.109 0.000 2.402 225 S HA -0.032 4.433 4.470 -0.008 0.000 0.229 225 S C 2.235 176.755 174.600 -0.134 0.000 1.021 225 S CA 0.716 58.855 58.200 -0.102 0.000 0.974 225 S CB -0.584 62.556 63.200 -0.101 0.000 0.800 225 S HN 0.609 nan 8.310 nan 0.000 0.484 226 A N 1.444 124.171 122.820 -0.154 0.000 1.849 226 A HA 0.047 4.362 4.320 -0.008 0.000 0.217 226 A C 1.736 179.029 177.584 -0.485 0.000 1.202 226 A CA 1.704 53.546 52.037 -0.324 0.000 0.629 226 A CB -0.964 17.896 19.000 -0.232 0.000 0.834 226 A HN 0.670 nan 8.150 nan 0.000 0.447 227 F N -2.150 117.741 119.950 -0.098 0.000 2.706 227 F HA 0.405 4.927 4.527 -0.008 0.000 0.313 227 F C 1.916 177.679 175.800 -0.061 0.000 1.096 227 F CA 0.458 58.416 58.000 -0.070 0.000 1.219 227 F CB 0.550 39.514 39.000 -0.060 0.000 1.051 227 F HN 0.490 nan 8.300 nan 0.000 0.568 228 G N 1.051 109.891 108.800 0.066 0.000 3.163 228 G HA2 -0.421 3.534 3.960 -0.008 0.000 0.227 228 G HA3 -0.421 3.534 3.960 -0.008 0.000 0.227 228 G C 1.576 176.493 174.900 0.028 0.000 1.300 228 G CA 0.941 46.056 45.100 0.025 0.000 0.867 228 G HN 0.330 nan 8.290 nan 0.000 0.533 229 K N 1.024 121.457 120.400 0.055 0.000 2.057 229 K HA 0.210 4.525 4.320 -0.008 0.000 0.206 229 K C 1.431 178.047 176.600 0.027 0.000 1.050 229 K CA 1.529 57.841 56.287 0.042 0.000 0.935 229 K CB -0.100 32.432 32.500 0.054 0.000 0.715 229 K HN 0.916 nan 8.250 nan 0.000 0.439 230 S N -1.331 114.375 115.700 0.010 0.000 2.643 230 S HA 0.263 4.728 4.470 -0.008 0.000 0.270 230 S C -2.792 171.715 174.600 -0.155 0.000 1.166 230 S CA -1.174 57.013 58.200 -0.021 0.000 0.815 230 S CB 2.087 65.348 63.200 0.102 0.000 1.139 230 S HN -0.194 nan 8.310 nan 0.000 0.472 231 P HA 0.354 nan 4.420 nan 0.000 0.257 231 P C -0.859 175.983 177.300 -0.763 0.000 1.325 231 P CA 0.043 62.743 63.100 -0.667 0.000 0.850 231 P CB -0.577 30.435 31.700 -1.147 0.000 1.324 232 F N 1.374 121.215 119.950 -0.181 0.000 2.508 232 F HA 0.506 5.029 4.527 -0.008 0.000 0.325 232 F C 0.962 176.624 175.800 -0.230 0.000 1.090 232 F CA -1.360 56.552 58.000 -0.147 0.000 0.945 232 F CB 1.632 40.588 39.000 -0.072 0.000 1.156 232 F HN -0.243 nan 8.300 nan 0.000 0.463 233 I N -0.133 120.452 120.570 0.024 0.000 3.002 233 I HA 0.751 4.916 4.170 -0.008 0.000 0.310 233 I C -1.999 174.302 176.117 0.307 0.000 1.087 233 I CA -1.200 60.103 61.300 0.005 0.000 1.017 233 I CB 2.803 40.717 38.000 -0.143 0.000 1.226 233 I HN 0.605 nan 8.210 nan 0.000 0.443 234 Y N 2.678 123.110 120.300 0.220 0.000 2.519 234 Y HA 0.580 5.125 4.550 -0.008 0.000 0.336 234 Y C -3.050 172.948 175.900 0.164 0.000 1.089 234 Y CA -2.095 56.128 58.100 0.206 0.000 1.025 234 Y CB 2.628 40.998 38.460 -0.151 0.000 1.318 234 Y HN 0.400 nan 8.280 nan 0.000 0.452 235 P HA 0.162 nan 4.420 nan 0.000 0.278 235 P C -0.859 176.179 177.300 -0.437 0.000 1.238 235 P CA -0.324 62.357 63.100 -0.698 0.000 0.794 235 P CB 0.825 31.962 31.700 -0.939 0.000 0.955 236 L N 5.133 126.093 121.223 -0.439 0.000 2.540 236 L HA -0.030 4.306 4.340 -0.008 0.000 0.276 236 L C 0.024 176.549 176.870 -0.575 0.000 1.212 236 L CA 0.849 55.343 54.840 -0.577 0.000 0.893 236 L CB -1.418 40.173 42.059 -0.779 0.000 1.138 236 L HN 0.411 nan 8.230 nan 0.000 0.491 237 Y N 2.369 122.584 120.300 -0.141 0.000 4.936 237 Y HA -0.077 4.468 4.550 -0.008 0.000 0.260 237 Y C 1.127 176.937 175.900 -0.150 0.000 0.928 237 Y CA 1.261 59.289 58.100 -0.121 0.000 1.869 237 Y CB -2.291 36.095 38.460 -0.123 0.000 1.344 237 Y HN 1.266 nan 8.280 nan 0.000 0.521 238 G N -0.282 108.380 108.800 -0.231 0.000 2.698 238 G HA2 -0.202 3.753 3.960 -0.008 0.000 0.225 238 G HA3 -0.202 3.753 3.960 -0.008 0.000 0.225 238 G C 0.329 175.006 174.900 -0.371 0.000 1.345 238 G CA -0.445 44.383 45.100 -0.454 0.000 0.871 238 G HN 0.472 nan 8.290 nan 0.000 0.540 239 L N 1.529 122.609 121.223 -0.238 0.000 2.675 239 L HA 0.183 4.518 4.340 -0.008 0.000 0.238 239 L C 2.693 179.565 176.870 0.003 0.000 1.155 239 L CA 1.042 55.839 54.840 -0.073 0.000 0.881 239 L CB -0.582 41.541 42.059 0.107 0.000 1.008 239 L HN 0.793 nan 8.230 nan 0.000 0.443 240 G N -0.437 108.361 108.800 -0.004 0.000 2.623 240 G HA2 -0.092 3.863 3.960 -0.008 0.000 0.214 240 G HA3 -0.092 3.863 3.960 -0.008 0.000 0.214 240 G C 1.534 176.439 174.900 0.007 0.000 1.138 240 G CA 0.508 45.632 45.100 0.040 0.000 0.794 240 G HN 0.456 nan 8.290 nan 0.000 0.535 241 G N 0.829 109.601 108.800 -0.048 0.000 2.509 241 G HA2 -0.075 3.880 3.960 -0.008 0.000 0.218 241 G HA3 -0.075 3.880 3.960 -0.008 0.000 0.218 241 G C 1.573 176.423 174.900 -0.083 0.000 1.124 241 G CA 0.405 45.455 45.100 -0.083 0.000 0.776 241 G HN 0.457 nan 8.290 nan 0.000 0.547 242 I N 0.928 121.488 120.570 -0.016 0.000 2.235 242 I HA -0.031 4.134 4.170 -0.008 0.000 0.241 242 I C -0.221 175.986 176.117 0.149 0.000 1.085 242 I CA 0.587 61.935 61.300 0.080 0.000 1.378 242 I CB -0.701 37.415 38.000 0.194 0.000 1.076 242 I HN 0.053 nan 8.210 nan 0.000 0.415 243 P HA -0.157 nan 4.420 nan 0.000 0.216 243 P C 1.356 178.488 177.300 -0.280 0.000 1.150 243 P CA 1.281 64.403 63.100 0.036 0.000 0.837 243 P CB -0.031 31.692 31.700 0.039 0.000 0.786 244 E N -0.485 119.549 120.200 -0.276 0.000 2.038 244 E HA -0.145 4.200 4.350 -0.008 0.000 0.195 244 E C 2.316 178.668 176.600 -0.413 0.000 1.000 244 E CA 1.774 57.970 56.400 -0.340 0.000 0.803 244 E CB -1.349 28.248 29.700 -0.172 0.000 0.750 244 E HN 0.245 nan 8.360 nan 0.000 0.448 245 G N 0.567 109.156 108.800 -0.351 0.000 2.491 245 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.218 245 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.218 245 G C 1.429 176.018 174.900 -0.518 0.000 1.180 245 G CA 0.782 45.589 45.100 -0.488 0.000 0.774 245 G HN 0.156 nan 8.290 nan 0.000 0.562 246 F N 0.909 120.697 119.950 -0.271 0.000 2.259 246 F HA 0.045 4.567 4.527 -0.009 0.000 0.298 246 F C 3.058 178.500 175.800 -0.596 0.000 1.088 246 F CA 1.178 59.037 58.000 -0.235 0.000 1.358 246 F CB -0.438 38.552 39.000 -0.017 0.000 1.040 246 F HN 0.186 nan 8.300 nan 0.000 0.505 247 S N 0.084 115.259 115.700 -0.875 0.000 2.356 247 S HA -0.239 4.226 4.470 -0.008 0.000 0.223 247 S C 2.634 176.848 174.600 -0.643 0.000 1.032 247 S CA 1.740 59.129 58.200 -1.352 0.000 1.005 247 S CB -0.300 62.199 63.200 -1.169 0.000 0.867 247 S HN 0.350 nan 8.310 nan 0.000 0.449 248 R N 1.630 121.807 120.500 -0.538 0.000 2.073 248 R HA 0.063 4.398 4.340 -0.008 0.000 0.234 248 R C 2.327 178.453 176.300 -0.291 0.000 1.134 248 R CA 1.939 57.773 56.100 -0.443 0.000 0.952 248 R CB -1.478 28.400 30.300 -0.704 0.000 0.850 248 R HN 0.631 nan 8.270 nan 0.000 0.433 249 M N 0.334 119.778 119.600 -0.260 0.000 2.067 249 M HA -0.152 4.323 4.480 -0.008 0.000 0.260 249 M C 2.373 178.695 176.300 0.037 0.000 1.069 249 M CA 2.270 57.576 55.300 0.010 0.000 1.117 249 M CB -0.884 31.782 32.600 0.109 0.000 1.334 249 M HN 0.472 nan 8.290 nan 0.000 0.407 250 C N 0.930 120.247 119.300 0.028 0.000 2.411 250 C HA -0.112 4.343 4.460 -0.008 0.000 0.279 250 C C 3.004 178.044 174.990 0.084 0.000 1.288 250 C CA 1.033 60.120 59.018 0.114 0.000 1.764 250 C CB -1.716 26.157 27.740 0.221 0.000 1.974 250 C HN 0.745 nan 8.230 nan 0.000 0.498 251 A N 0.387 123.211 122.820 0.007 0.000 2.019 251 A HA -0.118 4.197 4.320 -0.008 0.000 0.219 251 A C 1.958 179.567 177.584 0.042 0.000 1.164 251 A CA 1.427 53.477 52.037 0.022 0.000 0.644 251 A CB -0.559 18.423 19.000 -0.031 0.000 0.805 251 A HN 0.634 nan 8.150 nan 0.000 0.449 252 I N 0.136 120.733 120.570 0.044 0.000 2.127 252 I HA -0.246 3.919 4.170 -0.008 0.000 0.241 252 I C 2.009 178.166 176.117 0.066 0.000 1.075 252 I CA 0.999 62.332 61.300 0.056 0.000 1.334 252 I CB -1.218 36.822 38.000 0.067 0.000 1.040 252 I HN 0.600 nan 8.210 nan 0.000 0.405 257 F N 2.486 122.459 119.950 0.039 0.000 2.397 257 F HA 0.770 5.292 4.527 -0.008 0.000 0.331 257 F C 0.601 176.450 175.800 0.081 0.000 1.090 257 F CA -1.106 56.936 58.000 0.069 0.000 1.065 257 F CB 1.542 40.620 39.000 0.130 0.000 1.184 257 F HN 0.351 nan 8.300 nan 0.000 0.499 258 M N 4.744 124.452 119.600 0.180 0.000 2.213 258 M HA 0.404 4.879 4.480 -0.008 0.000 0.286 258 M C -1.094 175.224 176.300 0.031 0.000 1.008 258 M CA -0.386 54.964 55.300 0.084 0.000 0.937 258 M CB 2.265 34.871 32.600 0.010 0.000 1.600 258 M HN 0.347 nan 8.290 nan 0.000 0.450 259 L N 2.474 123.689 121.223 -0.012 0.000 2.448 259 L HA 0.481 4.816 4.340 -0.008 0.000 0.258 259 L C 0.834 177.658 176.870 -0.078 0.000 1.104 259 L CA -0.679 54.106 54.840 -0.092 0.000 0.800 259 L CB 0.485 42.420 42.059 -0.205 0.000 1.241 259 L HN 0.803 nan 8.230 nan 0.000 0.472 260 N N 0.124 118.767 118.700 -0.096 0.000 2.725 260 N HA -0.156 4.579 4.740 -0.008 0.000 0.249 260 N C -0.809 174.670 175.510 -0.052 0.000 1.103 260 N CA 0.864 53.872 53.050 -0.071 0.000 0.707 260 N CB -0.865 37.587 38.487 -0.059 0.000 1.043 260 N HN 0.446 nan 8.380 nan 0.000 0.553 261 K N 1.266 121.636 120.400 -0.051 0.000 2.404 261 K HA 0.244 4.559 4.320 -0.008 0.000 0.257 261 K C -0.141 176.438 176.600 -0.037 0.000 1.026 261 K CA -0.509 55.749 56.287 -0.048 0.000 0.951 261 K CB 0.784 33.246 32.500 -0.064 0.000 1.203 261 K HN 0.090 nan 8.250 nan 0.000 0.446 262 N N 2.425 121.104 118.700 -0.034 0.000 2.521 262 N HA 0.069 4.804 4.740 -0.008 0.000 0.236 262 N C -0.658 174.830 175.510 -0.037 0.000 1.067 262 N CA -0.245 52.791 53.050 -0.023 0.000 0.939 262 N CB 0.506 38.977 38.487 -0.026 0.000 1.201 262 N HN 0.119 nan 8.380 nan 0.000 0.511 263 V N 3.770 123.666 119.914 -0.030 0.000 2.572 263 V HA 0.017 4.132 4.120 -0.008 0.000 0.291 263 V C 1.442 177.490 176.094 -0.075 0.000 1.039 263 V CA -0.001 62.243 62.300 -0.092 0.000 1.055 263 V CB 1.046 32.785 31.823 -0.140 0.000 0.969 263 V HN 0.610 nan 8.190 nan 0.000 0.482 264 V N -0.353 119.506 119.914 -0.092 0.000 3.477 264 V HA 0.536 4.652 4.120 -0.008 0.000 0.297 264 V C 0.052 176.120 176.094 -0.044 0.000 1.433 264 V CA 0.210 62.483 62.300 -0.045 0.000 1.052 264 V CB 0.318 32.127 31.823 -0.024 0.000 0.895 264 V HN 0.801 nan 8.190 nan 0.000 0.438 265 D N -0.351 119.970 120.400 -0.132 0.000 2.706 265 D HA 0.415 5.050 4.640 -0.008 0.000 0.227 265 D C -1.569 174.553 176.300 -0.296 0.000 1.233 265 D CA -0.203 53.736 54.000 -0.102 0.000 0.768 265 D CB 2.007 42.793 40.800 -0.024 0.000 1.490 265 D HN 0.100 nan 8.370 nan 0.000 0.458 266 F N 0.360 120.238 119.950 -0.120 0.000 2.385 266 F HA 0.425 4.947 4.527 -0.008 0.000 0.336 266 F C 0.720 176.276 175.800 -0.406 0.000 1.100 266 F CA -0.594 57.205 58.000 -0.335 0.000 1.116 266 F CB 1.286 39.967 39.000 -0.532 0.000 1.166 266 F HN -0.106 nan 8.300 nan 0.000 0.511 267 V N 3.817 123.573 119.914 -0.263 0.000 2.427 267 V HA 0.345 4.460 4.120 -0.008 0.000 0.286 267 V C -0.566 175.327 176.094 -0.336 0.000 1.034 267 V CA -0.778 61.412 62.300 -0.183 0.000 0.893 267 V CB 0.943 32.722 31.823 -0.072 0.000 0.982 267 V HN 0.435 nan 8.190 nan 0.000 0.452 268 F N 2.941 122.964 119.950 0.120 0.000 2.480 268 F HA 0.521 5.043 4.527 -0.008 0.000 0.329 268 F C 0.466 176.316 175.800 0.083 0.000 1.091 268 F CA -1.172 56.882 58.000 0.090 0.000 0.972 268 F CB 1.455 40.488 39.000 0.056 0.000 1.150 268 F HN 0.685 nan 8.300 nan 0.000 0.467 269 D N 0.089 120.651 120.400 0.269 0.000 2.447 269 D HA 0.054 4.689 4.640 -0.008 0.000 0.265 269 D C 0.534 176.916 176.300 0.136 0.000 1.250 269 D CA -0.284 53.817 54.000 0.168 0.000 1.046 269 D CB 0.419 41.295 40.800 0.126 0.000 1.095 269 D HN 0.378 nan 8.370 nan 0.000 0.555 270 D N -1.112 119.339 120.400 0.086 0.000 2.265 270 D HA -0.094 4.541 4.640 -0.008 0.000 0.208 270 D C 0.219 176.543 176.300 0.039 0.000 0.977 270 D CA 0.936 54.969 54.000 0.056 0.000 0.871 270 D CB -0.127 40.696 40.800 0.038 0.000 0.925 270 D HN 0.384 nan 8.370 nan 0.000 0.485 271 D N 0.154 120.582 120.400 0.046 0.000 2.388 271 D HA 0.025 4.660 4.640 -0.008 0.000 0.221 271 D C 0.041 176.351 176.300 0.015 0.000 1.133 271 D CA -0.196 53.819 54.000 0.024 0.000 0.831 271 D CB -0.029 40.785 40.800 0.023 0.000 0.962 271 D HN -0.031 nan 8.370 nan 0.000 0.502 272 N N 0.981 119.699 118.700 0.030 0.000 2.725 272 N HA -0.188 4.547 4.740 -0.008 0.000 0.249 272 N C -0.425 175.128 175.510 0.073 0.000 1.103 272 N CA 0.801 53.830 53.050 -0.035 0.000 0.707 272 N CB -1.073 37.305 38.487 -0.183 0.000 1.043 272 N HN 0.428 nan 8.380 nan 0.000 0.553 273 K N 0.112 120.631 120.400 0.197 0.000 2.138 273 K HA 0.474 4.789 4.320 -0.008 0.000 0.263 273 K C 0.182 176.980 176.600 0.329 0.000 0.965 273 K CA -0.750 55.670 56.287 0.223 0.000 0.868 273 K CB 2.547 35.119 32.500 0.120 0.000 1.083 273 K HN -0.061 nan 8.250 nan 0.000 0.443 274 V N 2.828 122.896 119.914 0.255 0.000 2.673 274 V HA -0.071 4.045 4.120 -0.008 0.000 0.303 274 V C 0.854 176.999 176.094 0.085 0.000 1.046 274 V CA 0.466 62.801 62.300 0.058 0.000 1.126 274 V CB 0.153 31.984 31.823 0.015 0.000 0.934 274 V HN 1.124 nan 8.190 nan 0.000 0.487 275 C N 3.720 123.056 119.300 0.060 0.000 3.882 275 C HA 0.816 5.271 4.460 -0.008 0.000 0.340 275 C C 0.703 175.811 174.990 0.196 0.000 1.563 275 C CA 0.117 59.234 59.018 0.165 0.000 1.870 275 C CB -0.827 27.041 27.740 0.213 0.000 2.795 275 C HN 1.229 nan 8.230 nan 0.000 0.692 276 G N 1.064 109.870 108.800 0.010 0.000 2.488 276 G HA2 0.641 4.596 3.960 -0.008 0.000 0.301 276 G HA3 0.641 4.596 3.960 -0.008 0.000 0.301 276 G C -1.866 172.906 174.900 -0.214 0.000 1.339 276 G CA -0.092 44.915 45.100 -0.155 0.000 0.803 276 G HN 0.995 nan 8.290 nan 0.000 0.482 277 I N -2.958 117.439 120.570 -0.288 0.000 2.894 277 I HA 0.851 5.016 4.170 -0.008 0.000 0.302 277 I C -0.925 175.024 176.117 -0.281 0.000 1.188 277 I CA -1.084 60.026 61.300 -0.318 0.000 1.014 277 I CB 2.581 40.367 38.000 -0.357 0.000 1.242 277 I HN 0.425 nan 8.210 nan 0.000 0.430 278 K N 2.487 122.738 120.400 -0.249 0.000 2.385 278 K HA 0.726 5.041 4.320 -0.008 0.000 0.248 278 K C -0.731 175.780 176.600 -0.150 0.000 0.955 278 K CA -0.829 55.352 56.287 -0.176 0.000 0.816 278 K CB 2.332 34.753 32.500 -0.130 0.000 1.250 278 K HN 0.898 nan 8.250 nan 0.000 0.434 279 S N -0.862 114.773 115.700 -0.107 0.000 2.739 279 S HA 0.222 4.687 4.470 -0.008 0.000 0.306 279 S C 0.878 175.444 174.600 -0.055 0.000 1.115 279 S CA -0.457 57.693 58.200 -0.083 0.000 0.985 279 S CB 1.447 64.603 63.200 -0.074 0.000 1.133 279 S HN 0.591 nan 8.310 nan 0.000 0.541 280 S N -0.464 115.211 115.700 -0.042 0.000 2.489 280 S HA 0.041 4.506 4.470 -0.008 0.000 0.228 280 S C 0.249 174.835 174.600 -0.024 0.000 0.995 280 S CA 0.438 58.622 58.200 -0.028 0.000 0.934 280 S CB -0.483 62.704 63.200 -0.022 0.000 0.771 280 S HN 0.730 nan 8.310 nan 0.000 0.522 281 D N 1.524 121.908 120.400 -0.027 0.000 2.395 281 D HA 0.292 4.927 4.640 -0.008 0.000 0.226 281 D C 1.135 177.423 176.300 -0.020 0.000 1.146 281 D CA 0.379 54.366 54.000 -0.021 0.000 0.830 281 D CB 0.032 40.820 40.800 -0.021 0.000 0.958 281 D HN 0.526 nan 8.370 nan 0.000 0.501 282 G N 1.739 110.524 108.800 -0.024 0.000 2.221 282 G HA2 -0.309 3.646 3.960 -0.008 0.000 0.265 282 G HA3 -0.309 3.646 3.960 -0.008 0.000 0.265 282 G C -0.048 174.837 174.900 -0.025 0.000 1.041 282 G CA 0.033 45.120 45.100 -0.021 0.000 0.807 282 G HN 0.355 nan 8.290 nan 0.000 0.502 283 E N -0.844 119.334 120.200 -0.037 0.000 2.231 283 E HA 0.740 5.085 4.350 -0.008 0.000 0.277 283 E C 0.106 176.663 176.600 -0.071 0.000 0.999 283 E CA -0.665 55.712 56.400 -0.040 0.000 0.827 283 E CB 2.208 31.885 29.700 -0.038 0.000 1.101 283 E HN 0.373 nan 8.360 nan 0.000 0.393 284 I N 1.179 121.705 120.570 -0.073 0.000 2.686 284 I HA 0.699 4.864 4.170 -0.008 0.000 0.295 284 I C -1.630 174.401 176.117 -0.142 0.000 1.114 284 I CA -0.630 60.577 61.300 -0.154 0.000 1.038 284 I CB 1.470 39.360 38.000 -0.182 0.000 1.238 284 I HN 0.677 nan 8.210 nan 0.000 0.420 285 A N 5.386 128.068 122.820 -0.229 0.000 2.539 285 A HA 0.746 5.061 4.320 -0.008 0.000 0.296 285 A C -2.105 175.302 177.584 -0.296 0.000 1.073 285 A CA -0.354 51.621 52.037 -0.103 0.000 0.700 285 A CB 1.227 20.325 19.000 0.163 0.000 1.296 285 A HN 0.626 nan 8.150 nan 0.000 0.405 286 Y N -0.356 119.978 120.300 0.058 0.000 2.419 286 Y HA 0.605 5.150 4.550 -0.008 0.000 0.328 286 Y C 0.756 176.578 175.900 -0.130 0.000 1.162 286 Y CA -0.255 57.860 58.100 0.026 0.000 1.174 286 Y CB 1.969 40.506 38.460 0.128 0.000 1.228 286 Y HN 1.094 nan 8.280 nan 0.000 0.473 287 C N -1.297 118.014 119.300 0.017 0.000 3.311 287 C HA 0.441 4.896 4.460 -0.008 0.000 0.325 287 C C -0.018 174.987 174.990 0.024 0.000 1.352 287 C CA -0.855 58.077 59.018 -0.142 0.000 1.308 287 C CB 1.625 29.345 27.740 -0.033 0.000 1.619 287 C HN 0.812 nan 8.230 nan 0.000 0.469 288 D N 0.378 120.801 120.400 0.038 0.000 2.338 288 D HA 0.174 4.809 4.640 -0.008 0.000 0.208 288 D C 0.239 176.605 176.300 0.111 0.000 0.997 288 D CA 1.030 55.098 54.000 0.113 0.000 0.880 288 D CB 0.379 41.253 40.800 0.124 0.000 0.980 288 D HN 0.618 nan 8.370 nan 0.000 0.509 289 K N -0.147 120.314 120.400 0.100 0.000 2.512 289 K HA 0.602 4.917 4.320 -0.008 0.000 0.263 289 K C -1.263 175.415 176.600 0.130 0.000 0.966 289 K CA -0.755 55.626 56.287 0.155 0.000 0.851 289 K CB 3.478 36.075 32.500 0.161 0.000 1.395 289 K HN -0.304 nan 8.250 nan 0.000 0.440 290 V N 2.391 122.419 119.914 0.191 0.000 2.735 290 V HA 0.524 4.639 4.120 -0.008 0.000 0.310 290 V C -0.814 175.398 176.094 0.196 0.000 1.061 290 V CA -0.816 61.575 62.300 0.150 0.000 0.913 290 V CB 1.873 33.813 31.823 0.195 0.000 1.005 290 V HN 0.586 nan 8.190 nan 0.000 0.428 291 I N 4.389 125.019 120.570 0.100 0.000 2.433 291 I HA 0.734 4.899 4.170 -0.008 0.000 0.292 291 I C -0.319 175.820 176.117 0.035 0.000 1.001 291 I CA -0.341 61.020 61.300 0.103 0.000 1.119 291 I CB 1.681 39.711 38.000 0.050 0.000 1.289 291 I HN 0.870 nan 8.210 nan 0.000 0.438 292 C N 1.849 121.190 119.300 0.069 0.000 3.288 292 C HA 0.717 5.172 4.460 -0.008 0.000 0.318 292 C C -0.682 174.374 174.990 0.110 0.000 1.356 292 C CA -0.971 58.070 59.018 0.039 0.000 1.359 292 C CB 1.133 28.908 27.740 0.058 0.000 1.688 292 C HN 0.881 nan 8.230 nan 0.000 0.467 293 D N 0.534 121.042 120.400 0.180 0.000 2.383 293 D HA 0.523 5.158 4.640 -0.008 0.000 0.248 293 D C -2.056 174.337 176.300 0.154 0.000 1.170 293 D CA -1.305 52.799 54.000 0.173 0.000 0.977 293 D CB 0.445 41.366 40.800 0.203 0.000 1.120 293 D HN 0.315 nan 8.370 nan 0.000 0.481 294 P HA -0.143 nan 4.420 nan 0.000 0.221 294 P C 1.215 178.435 177.300 -0.134 0.000 1.145 294 P CA 1.407 64.453 63.100 -0.089 0.000 0.795 294 P CB -0.097 31.500 31.700 -0.171 0.000 0.775 295 S N -2.301 113.348 115.700 -0.085 0.000 2.474 295 S HA -0.168 4.297 4.470 -0.008 0.000 0.235 295 S C 1.543 175.944 174.600 -0.331 0.000 0.997 295 S CA 0.872 58.937 58.200 -0.225 0.000 0.949 295 S CB -1.460 61.575 63.200 -0.275 0.000 0.766 295 S HN 0.168 nan 8.310 nan 0.000 0.517 296 Y N 1.510 121.784 120.300 -0.042 0.000 2.490 296 Y HA 0.298 4.843 4.550 -0.008 0.000 0.281 296 Y C 1.612 177.575 175.900 0.105 0.000 1.174 296 Y CA 0.159 58.268 58.100 0.015 0.000 1.295 296 Y CB 0.506 39.002 38.460 0.060 0.000 1.062 296 Y HN 0.383 nan 8.280 nan 0.000 0.522 297 V N -4.375 115.590 119.914 0.085 0.000 3.078 297 V HA 0.165 4.280 4.120 -0.008 0.000 0.344 297 V C 1.123 177.154 176.094 -0.106 0.000 1.409 297 V CA -0.192 62.125 62.300 0.029 0.000 1.146 297 V CB -0.064 31.742 31.823 -0.029 0.000 1.126 297 V HN 0.110 nan 8.190 nan 0.000 0.513 298 M N 0.704 120.166 119.600 -0.231 0.000 2.476 298 M HA 0.132 4.607 4.480 -0.008 0.000 0.262 298 M C 1.211 177.420 176.300 -0.153 0.000 1.079 298 M CA 1.321 56.457 55.300 -0.272 0.000 1.104 298 M CB -0.898 31.488 32.600 -0.356 0.000 1.409 298 M HN 0.585 nan 8.290 nan 0.000 0.467 299 H N -0.456 118.632 119.070 0.031 0.000 2.487 299 H HA 0.473 5.024 4.556 -0.008 0.000 0.290 299 H C 0.018 175.377 175.328 0.050 0.000 1.081 299 H CA -0.188 55.884 56.048 0.041 0.000 1.116 299 H CB -0.048 29.747 29.762 0.055 0.000 1.560 299 H HN 0.230 nan 8.280 nan 0.000 0.548 300 L N 0.921 122.193 121.223 0.082 0.000 2.325 300 L HA 0.332 4.667 4.340 -0.008 0.000 0.278 300 L C 0.647 177.505 176.870 -0.020 0.000 1.023 300 L CA -0.830 54.025 54.840 0.024 0.000 0.811 300 L CB 2.377 44.413 42.059 -0.039 0.000 1.249 300 L HN -0.042 nan 8.230 nan 0.000 0.431 301 K N 3.118 123.493 120.400 -0.042 0.000 2.350 301 K HA 0.072 4.387 4.320 -0.008 0.000 0.279 301 K C -0.011 176.549 176.600 -0.066 0.000 1.027 301 K CA -0.151 56.107 56.287 -0.048 0.000 0.969 301 K CB 0.341 32.804 32.500 -0.061 0.000 0.954 301 K HN 0.638 nan 8.250 nan 0.000 0.474 302 N N 2.954 121.626 118.700 -0.047 0.000 2.740 302 N HA -0.163 4.572 4.740 -0.008 0.000 0.248 302 N C -0.374 175.098 175.510 -0.063 0.000 1.062 302 N CA 0.673 53.694 53.050 -0.048 0.000 0.704 302 N CB -0.350 38.105 38.487 -0.055 0.000 0.968 302 N HN 0.635 nan 8.380 nan 0.000 0.547 303 K N -0.052 120.308 120.400 -0.066 0.000 2.306 303 K HA 0.317 4.632 4.320 -0.008 0.000 0.200 303 K C 1.323 177.888 176.600 -0.057 0.000 1.083 303 K CA 0.797 57.035 56.287 -0.081 0.000 0.959 303 K CB 0.752 33.191 32.500 -0.103 0.000 0.994 303 K HN 0.596 nan 8.250 nan 0.000 0.492 304 I N -1.754 118.786 120.570 -0.049 0.000 2.934 304 I HA 0.484 4.649 4.170 -0.008 0.000 0.306 304 I C -1.016 175.154 176.117 0.089 0.000 1.110 304 I CA -1.121 60.178 61.300 -0.002 0.000 1.019 304 I CB 2.631 40.555 38.000 -0.126 0.000 1.227 304 I HN -0.236 nan 8.210 nan 0.000 0.434 305 K N 3.627 124.135 120.400 0.180 0.000 2.443 305 K HA 0.387 4.702 4.320 -0.008 0.000 0.252 305 K C -1.137 175.603 176.600 0.234 0.000 0.933 305 K CA -0.760 55.633 56.287 0.175 0.000 0.792 305 K CB 2.223 34.775 32.500 0.086 0.000 1.185 305 K HN 0.757 nan 8.250 nan 0.000 0.425 306 K N 5.662 126.155 120.400 0.156 0.000 2.339 306 K HA 0.139 4.454 4.320 -0.008 0.000 0.286 306 K C 0.727 177.274 176.600 -0.088 0.000 1.050 306 K CA -0.197 56.006 56.287 -0.141 0.000 0.956 306 K CB 0.386 32.751 32.500 -0.225 0.000 0.990 306 K HN 0.739 nan 8.250 nan 0.000 0.475 307 I N 0.487 120.987 120.570 -0.116 0.000 4.082 307 I HA 0.410 4.576 4.170 -0.008 0.000 0.337 307 I C 0.536 176.613 176.117 -0.068 0.000 1.352 307 I CA -0.336 60.928 61.300 -0.060 0.000 1.097 307 I CB 0.654 38.636 38.000 -0.029 0.000 1.048 307 I HN 0.754 nan 8.210 nan 0.000 0.393 308 G N 0.892 109.626 108.800 -0.110 0.000 2.350 308 G HA2 0.235 4.190 3.960 -0.008 0.000 0.276 308 G HA3 0.235 4.190 3.960 -0.008 0.000 0.276 308 G C -1.949 172.885 174.900 -0.110 0.000 1.313 308 G CA -0.709 44.340 45.100 -0.085 0.000 0.903 308 G HN 0.228 nan 8.290 nan 0.000 0.490 309 Q N -1.477 118.282 119.800 -0.068 0.000 2.456 309 Q HA 0.670 5.005 4.340 -0.008 0.000 0.283 309 Q C -1.385 174.600 176.000 -0.025 0.000 1.084 309 Q CA -0.957 54.812 55.803 -0.057 0.000 0.801 309 Q CB 3.345 32.058 28.738 -0.042 0.000 1.434 309 Q HN 0.847 nan 8.270 nan 0.000 0.419 310 V N 2.147 122.055 119.914 -0.011 0.000 2.628 310 V HA 0.653 4.768 4.120 -0.008 0.000 0.306 310 V C -1.224 174.881 176.094 0.019 0.000 1.045 310 V CA -0.710 61.596 62.300 0.009 0.000 0.905 310 V CB 1.689 33.522 31.823 0.016 0.000 0.997 310 V HN 0.761 nan 8.190 nan 0.000 0.436 311 I N 6.695 127.278 120.570 0.022 0.000 2.433 311 I HA 0.650 4.815 4.170 -0.008 0.000 0.292 311 I C -0.454 175.680 176.117 0.028 0.000 1.001 311 I CA -0.625 60.691 61.300 0.027 0.000 1.119 311 I CB 1.049 39.059 38.000 0.017 0.000 1.289 311 I HN 0.681 nan 8.210 nan 0.000 0.438 312 R N 6.136 126.659 120.500 0.038 0.000 2.561 312 R HA 0.486 4.821 4.340 -0.008 0.000 0.297 312 R C -1.616 174.699 176.300 0.024 0.000 0.969 312 R CA -0.671 55.445 56.100 0.026 0.000 0.879 312 R CB 1.949 32.264 30.300 0.026 0.000 1.178 312 R HN 0.598 nan 8.270 nan 0.000 0.445 313 C N 5.939 125.238 119.300 -0.002 0.000 2.316 313 C HA 0.513 4.968 4.460 -0.008 0.000 0.324 313 C C -0.044 174.931 174.990 -0.025 0.000 1.226 313 C CA -0.609 58.398 59.018 -0.018 0.000 1.450 313 C CB -0.460 27.267 27.740 -0.022 0.000 2.123 313 C HN 0.800 nan 8.230 nan 0.000 0.454 314 I N 5.663 126.209 120.570 -0.040 0.000 2.352 314 I HA 0.317 4.482 4.170 -0.008 0.000 0.290 314 I C 0.033 176.207 176.117 0.095 0.000 1.036 314 I CA 0.206 61.496 61.300 -0.017 0.000 1.336 314 I CB 0.551 38.469 38.000 -0.136 0.000 1.407 314 I HN 0.576 nan 8.210 nan 0.000 0.497 315 C N 7.243 126.592 119.300 0.081 0.000 2.369 315 C HA 0.513 4.968 4.460 -0.008 0.000 0.322 315 C C 0.244 175.318 174.990 0.140 0.000 1.258 315 C CA -0.900 58.178 59.018 0.099 0.000 1.487 315 C CB 0.456 28.221 27.740 0.041 0.000 2.165 315 C HN 0.566 nan 8.230 nan 0.000 0.483 316 I N 4.143 124.827 120.570 0.190 0.000 2.352 316 I HA 0.313 4.478 4.170 -0.008 0.000 0.290 316 I C -0.163 176.067 176.117 0.189 0.000 1.036 316 I CA 0.315 61.736 61.300 0.203 0.000 1.336 316 I CB 0.469 38.580 38.000 0.186 0.000 1.407 316 I HN 0.469 nan 8.210 nan 0.000 0.497 317 L N 5.115 126.466 121.223 0.213 0.000 2.330 317 L HA 0.415 4.750 4.340 -0.008 0.000 0.271 317 L C 1.034 178.067 176.870 0.271 0.000 1.013 317 L CA -0.508 54.446 54.840 0.189 0.000 0.816 317 L CB 1.819 43.950 42.059 0.120 0.000 1.287 317 L HN 0.524 nan 8.230 nan 0.000 0.435 318 S N 0.148 115.968 115.700 0.200 0.000 2.496 318 S HA 0.122 4.587 4.470 -0.008 0.000 0.224 318 S C 0.363 175.102 174.600 0.231 0.000 0.996 318 S CA 0.232 58.560 58.200 0.215 0.000 0.927 318 S CB -0.194 63.085 63.200 0.132 0.000 0.774 318 S HN 0.623 nan 8.310 nan 0.000 0.524 319 N N 0.125 118.863 118.700 0.063 0.000 2.708 319 N HA 0.382 5.117 4.740 -0.008 0.000 0.257 319 N C -3.315 171.711 175.510 -0.806 0.000 1.373 319 N CA -1.449 51.463 53.050 -0.230 0.000 0.843 319 N CB 1.286 39.703 38.487 -0.116 0.000 1.503 319 N HN -0.170 nan 8.380 nan 0.000 0.504 320 P HA 0.150 nan 4.420 nan 0.000 0.269 320 P C -0.014 177.053 177.300 -0.388 0.000 1.217 320 P CA 0.032 62.647 63.100 -0.808 0.000 0.783 320 P CB 0.603 32.034 31.700 -0.449 0.000 0.898 321 I N 2.964 123.369 120.570 -0.276 0.000 2.741 321 I HA -0.017 4.148 4.170 -0.008 0.000 0.288 321 I C -1.800 174.204 176.117 -0.189 0.000 1.192 321 I CA -1.362 59.822 61.300 -0.194 0.000 1.426 321 I CB -0.208 37.688 38.000 -0.172 0.000 1.367 321 I HN 0.199 nan 8.210 nan 0.000 0.563 322 P HA -0.047 nan 4.420 nan 0.000 0.265 322 P C -0.187 177.030 177.300 -0.140 0.000 1.187 322 P CA 0.385 63.412 63.100 -0.121 0.000 0.766 322 P CB 0.330 31.976 31.700 -0.089 0.000 0.820 323 E N -0.490 119.641 120.200 -0.115 0.000 3.070 323 E HA -0.166 4.179 4.350 -0.008 0.000 0.285 323 E C 0.181 176.649 176.600 -0.219 0.000 0.972 323 E CA 1.568 57.900 56.400 -0.115 0.000 0.915 323 E CB -2.826 26.817 29.700 -0.095 0.000 1.466 323 E HN 0.679 nan 8.360 nan 0.000 0.432 324 T N -2.626 111.759 114.554 -0.282 0.000 3.296 324 T HA 0.254 4.599 4.350 -0.008 0.000 0.285 324 T C 0.469 175.132 174.700 -0.061 0.000 1.014 324 T CA 0.043 61.852 62.100 -0.486 0.000 0.920 324 T CB -0.005 68.465 68.868 -0.664 0.000 1.143 324 T HN 0.133 nan 8.240 nan 0.000 0.522 325 N N 2.665 121.372 118.700 0.012 0.000 2.725 325 N HA -0.179 4.557 4.740 -0.008 0.000 0.249 325 N C -0.227 175.309 175.510 0.043 0.000 1.103 325 N CA 0.985 54.075 53.050 0.066 0.000 0.707 325 N CB -1.022 37.557 38.487 0.153 0.000 1.043 325 N HN 0.582 nan 8.380 nan 0.000 0.553 326 Q N -2.994 116.801 119.800 -0.008 0.000 2.480 326 Q HA -0.195 4.140 4.340 -0.008 0.000 0.265 326 Q C 0.302 176.324 176.000 0.036 0.000 1.072 326 Q CA 1.804 57.600 55.803 -0.012 0.000 1.018 326 Q CB -2.648 26.097 28.738 0.012 0.000 1.433 326 Q HN 0.813 nan 8.270 nan 0.000 0.513 327 T N -2.280 112.302 114.554 0.047 0.000 2.932 327 T HA 0.238 4.583 4.350 -0.008 0.000 0.312 327 T C 1.214 175.997 174.700 0.140 0.000 1.071 327 T CA -0.157 62.005 62.100 0.104 0.000 1.128 327 T CB 0.771 69.726 68.868 0.145 0.000 0.984 327 T HN 0.091 nan 8.240 nan 0.000 0.549 328 N N 0.825 119.632 118.700 0.179 0.000 2.422 328 N HA 0.082 4.817 4.740 -0.008 0.000 0.181 328 N C 0.081 175.732 175.510 0.236 0.000 1.080 328 N CA 0.233 53.436 53.050 0.254 0.000 0.893 328 N CB 0.196 38.793 38.487 0.182 0.000 0.973 328 N HN 0.870 nan 8.380 nan 0.000 0.456 329 S N -0.436 115.373 115.700 0.181 0.000 2.533 329 S HA 0.692 5.157 4.470 -0.008 0.000 0.271 329 S C -0.482 174.188 174.600 0.117 0.000 1.143 329 S CA -1.069 57.218 58.200 0.145 0.000 0.891 329 S CB 1.553 64.828 63.200 0.125 0.000 1.105 329 S HN 0.289 nan 8.310 nan 0.000 0.468 330 C N 0.430 119.824 119.300 0.156 0.000 3.312 330 C HA 0.834 5.290 4.460 -0.008 0.000 0.332 330 C C -1.465 173.729 174.990 0.340 0.000 1.340 330 C CA -0.593 58.558 59.018 0.222 0.000 1.265 330 C CB 0.843 28.732 27.740 0.249 0.000 1.563 330 C HN 1.191 nan 8.230 nan 0.000 0.471 331 Q N 0.779 120.788 119.800 0.347 0.000 2.340 331 Q HA 0.818 5.153 4.340 -0.008 0.000 0.268 331 Q C -1.612 174.562 176.000 0.290 0.000 1.031 331 Q CA -0.607 55.374 55.803 0.296 0.000 0.804 331 Q CB 1.524 30.387 28.738 0.209 0.000 1.286 331 Q HN 0.783 nan 8.270 nan 0.000 0.448 332 I N 5.050 125.754 120.570 0.223 0.000 2.418 332 I HA 0.382 4.547 4.170 -0.008 0.000 0.287 332 I C -0.616 175.623 176.117 0.203 0.000 1.008 332 I CA -0.643 60.797 61.300 0.233 0.000 1.104 332 I CB 1.658 39.755 38.000 0.162 0.000 1.264 332 I HN 0.564 nan 8.210 nan 0.000 0.438 333 I N 7.085 127.789 120.570 0.222 0.000 2.321 333 I HA 0.374 4.539 4.170 -0.008 0.000 0.291 333 I C -0.270 175.895 176.117 0.079 0.000 0.998 333 I CA -0.410 60.982 61.300 0.155 0.000 1.227 333 I CB 1.246 39.403 38.000 0.262 0.000 1.368 333 I HN 0.395 nan 8.210 nan 0.000 0.466 334 I N 8.636 129.138 120.570 -0.114 0.000 2.337 334 I HA 0.301 4.466 4.170 -0.008 0.000 0.285 334 I C -2.337 173.660 176.117 -0.200 0.000 1.041 334 I CA -2.010 59.201 61.300 -0.148 0.000 1.199 334 I CB 0.885 38.702 38.000 -0.304 0.000 1.370 334 I HN 0.199 nan 8.210 nan 0.000 0.470 335 P HA 0.000 nan 4.420 nan 0.000 0.268 335 P C 0.582 177.762 177.300 -0.200 0.000 1.204 335 P CA -0.228 62.742 63.100 -0.216 0.000 0.768 335 P CB 0.578 32.102 31.700 -0.293 0.000 0.842 336 Q N 2.885 122.589 119.800 -0.159 0.000 2.152 336 Q HA -0.289 4.046 4.340 -0.008 0.000 0.206 336 Q C 0.861 176.805 176.000 -0.093 0.000 0.985 336 Q CA 1.634 57.377 55.803 -0.101 0.000 0.863 336 Q CB -0.779 27.949 28.738 -0.017 0.000 0.904 336 Q HN 0.333 nan 8.270 nan 0.000 0.422 337 N N 0.656 119.299 118.700 -0.094 0.000 2.289 337 N HA -0.127 4.608 4.740 -0.008 0.000 0.184 337 N C 1.776 177.263 175.510 -0.038 0.000 1.016 337 N CA 1.157 54.174 53.050 -0.055 0.000 0.872 337 N CB -0.182 38.275 38.487 -0.050 0.000 0.973 337 N HN 0.366 nan 8.380 nan 0.000 0.433 338 Q N 0.115 119.887 119.800 -0.048 0.000 2.226 338 Q HA 0.017 4.352 4.340 -0.008 0.000 0.204 338 Q C 1.139 177.100 176.000 -0.065 0.000 0.975 338 Q CA 0.747 56.550 55.803 0.001 0.000 0.866 338 Q CB 0.107 28.869 28.738 0.040 0.000 0.915 338 Q HN 0.442 nan 8.270 nan 0.000 0.440 339 L N 0.145 121.289 121.223 -0.132 0.000 3.066 339 L HA 0.185 4.521 4.340 -0.008 0.000 0.265 339 L C -0.066 176.758 176.870 -0.076 0.000 1.232 339 L CA -0.368 54.394 54.840 -0.130 0.000 1.031 339 L CB 0.213 42.148 42.059 -0.206 0.000 1.379 339 L HN 0.088 nan 8.230 nan 0.000 0.563 340 N N 2.261 120.931 118.700 -0.050 0.000 2.758 340 N HA -0.202 4.533 4.740 -0.008 0.000 0.248 340 N C -0.060 175.430 175.510 -0.033 0.000 1.076 340 N CA 0.906 53.937 53.050 -0.031 0.000 0.696 340 N CB -0.327 38.147 38.487 -0.022 0.000 0.979 340 N HN 0.652 nan 8.380 nan 0.000 0.550 341 R N -1.774 118.703 120.500 -0.039 0.000 2.885 341 R HA 0.572 4.907 4.340 -0.008 0.000 0.260 341 R C -0.036 176.253 176.300 -0.018 0.000 1.107 341 R CA -1.008 55.074 56.100 -0.032 0.000 0.978 341 R CB 0.602 30.875 30.300 -0.046 0.000 1.227 341 R HN -0.207 nan 8.270 nan 0.000 0.473 342 K N 0.361 120.758 120.400 -0.005 0.000 2.399 342 K HA 0.214 4.529 4.320 -0.008 0.000 0.204 342 K C -0.468 176.151 176.600 0.032 0.000 1.023 342 K CA 0.155 56.450 56.287 0.014 0.000 1.127 342 K CB 0.992 33.500 32.500 0.012 0.000 0.856 342 K HN 0.730 nan 8.250 nan 0.000 0.514 343 S N -0.303 115.411 115.700 0.023 0.000 2.537 343 S HA 0.387 4.852 4.470 -0.008 0.000 0.271 343 S C -1.086 173.518 174.600 0.006 0.000 1.148 343 S CA -1.028 57.202 58.200 0.050 0.000 0.868 343 S CB 1.850 65.086 63.200 0.059 0.000 1.115 343 S HN -0.111 nan 8.310 nan 0.000 0.461 344 D N 1.002 121.409 120.400 0.011 0.000 2.361 344 D HA 0.495 5.130 4.640 -0.008 0.000 0.239 344 D C -0.033 176.056 176.300 -0.351 0.000 1.200 344 D CA 0.093 53.973 54.000 -0.201 0.000 0.915 344 D CB 0.406 41.032 40.800 -0.291 0.000 1.170 344 D HN 0.588 nan 8.370 nan 0.000 0.444 345 I N 0.633 120.905 120.570 -0.495 0.000 2.603 345 I HA 0.349 4.515 4.170 -0.008 0.000 0.300 345 I C -0.886 174.897 176.117 -0.557 0.000 1.017 345 I CA -0.855 60.223 61.300 -0.370 0.000 1.098 345 I CB 1.261 39.142 38.000 -0.198 0.000 1.279 345 I HN 0.220 nan 8.210 nan 0.000 0.437 346 Y N 4.843 125.126 120.300 -0.028 0.000 2.512 346 Y HA 0.674 5.219 4.550 -0.008 0.000 0.348 346 Y C -0.424 175.448 175.900 -0.047 0.000 0.990 346 Y CA -0.866 57.218 58.100 -0.026 0.000 1.033 346 Y CB 2.006 40.432 38.460 -0.057 0.000 1.259 346 Y HN 0.221 nan 8.280 nan 0.000 0.461 347 I N 2.812 123.448 120.570 0.111 0.000 2.512 347 I HA 0.339 4.504 4.170 -0.008 0.000 0.287 347 I C -1.185 174.934 176.117 0.003 0.000 1.069 347 I CA -0.814 60.507 61.300 0.034 0.000 1.056 347 I CB 1.671 39.685 38.000 0.025 0.000 1.229 347 I HN 0.578 nan 8.210 nan 0.000 0.429 348 N N 5.971 124.614 118.700 -0.096 0.000 2.417 348 N HA 0.564 5.299 4.740 -0.008 0.000 0.300 348 N C -1.376 174.110 175.510 -0.041 0.000 1.102 348 N CA -0.478 52.471 53.050 -0.169 0.000 0.886 348 N CB 2.565 40.672 38.487 -0.634 0.000 1.203 348 N HN 0.391 nan 8.380 nan 0.000 0.496 349 L N 2.606 123.889 121.223 0.100 0.000 2.381 349 L HA 0.667 5.002 4.340 -0.008 0.000 0.274 349 L C -1.064 175.902 176.870 0.161 0.000 0.988 349 L CA -0.769 54.139 54.840 0.113 0.000 0.824 349 L CB 1.090 43.211 42.059 0.103 0.000 1.263 349 L HN 0.378 nan 8.230 nan 0.000 0.410 350 V N 1.824 121.813 119.914 0.124 0.000 3.130 350 V HA 0.979 5.094 4.120 -0.008 0.000 0.310 350 V C -0.361 175.814 176.094 0.134 0.000 1.158 350 V CA -0.008 62.365 62.300 0.122 0.000 1.029 350 V CB 1.639 33.479 31.823 0.028 0.000 1.057 350 V HN 1.015 nan 8.190 nan 0.000 0.436 351 S N 0.904 116.670 115.700 0.111 0.000 3.003 351 S HA 0.502 4.968 4.470 -0.008 0.000 0.313 351 S C 0.404 174.983 174.600 -0.035 0.000 1.230 351 S CA 0.148 58.325 58.200 -0.040 0.000 0.977 351 S CB 0.823 63.938 63.200 -0.141 0.000 1.340 351 S HN 1.377 nan 8.310 nan 0.000 0.608 352 F N 1.879 121.674 119.950 -0.260 0.000 2.250 352 F HA -0.053 4.470 4.527 -0.008 0.000 0.301 352 F C 2.729 178.454 175.800 -0.126 0.000 1.077 352 F CA 2.349 60.227 58.000 -0.204 0.000 1.348 352 F CB -0.331 38.527 39.000 -0.237 0.000 1.040 352 F HN 0.776 nan 8.300 nan 0.000 0.509 353 Q N -0.296 119.418 119.800 -0.142 0.000 2.096 353 Q HA -0.297 4.038 4.340 -0.008 0.000 0.208 353 Q C 1.110 176.855 176.000 -0.424 0.000 0.993 353 Q CA 2.335 57.980 55.803 -0.262 0.000 0.862 353 Q CB -0.479 28.192 28.738 -0.112 0.000 0.915 353 Q HN 0.599 nan 8.270 nan 0.000 0.416 354 H N -1.598 117.361 119.070 -0.184 0.000 2.538 354 H HA 0.265 4.816 4.556 -0.008 0.000 0.286 354 H C 0.619 175.793 175.328 -0.256 0.000 1.035 354 H CA 0.541 56.490 56.048 -0.166 0.000 1.169 354 H CB 0.526 30.347 29.762 0.099 0.000 1.417 354 H HN 0.558 nan 8.280 nan 0.000 0.567 355 G N 1.001 109.639 108.800 -0.271 0.000 2.249 355 G HA2 -0.317 3.638 3.960 -0.008 0.000 0.273 355 G HA3 -0.317 3.638 3.960 -0.008 0.000 0.273 355 G C 1.019 175.951 174.900 0.053 0.000 1.036 355 G CA 0.812 45.808 45.100 -0.172 0.000 0.824 355 G HN 0.529 nan 8.290 nan 0.000 0.504 356 V N -3.505 116.419 119.914 0.016 0.000 3.635 356 V HA 0.578 4.693 4.120 -0.008 0.000 0.266 356 V C 0.974 176.992 176.094 -0.128 0.000 1.316 356 V CA 1.533 63.863 62.300 0.050 0.000 1.060 356 V CB 0.266 32.179 31.823 0.151 0.000 0.820 356 V HN 1.310 nan 8.190 nan 0.000 0.447 357 T N -1.758 112.593 114.554 -0.339 0.000 2.883 357 T HA 0.678 5.024 4.350 -0.008 0.000 0.296 357 T C -0.802 173.411 174.700 -0.812 0.000 1.117 357 T CA -0.627 60.883 62.100 -0.982 0.000 1.006 357 T CB 2.145 70.556 68.868 -0.761 0.000 1.191 357 T HN 0.276 nan 8.240 nan 0.000 0.508 358 L N 1.670 122.153 121.223 -1.234 0.000 2.514 358 L HA 0.295 4.630 4.340 -0.008 0.000 0.280 358 L C 0.790 177.405 176.870 -0.426 0.000 1.223 358 L CA 0.216 54.702 54.840 -0.590 0.000 0.864 358 L CB 0.058 41.965 42.059 -0.253 0.000 1.118 358 L HN 0.841 nan 8.230 nan 0.000 0.494 359 K N 3.574 123.654 120.400 -0.534 0.000 2.484 359 K HA 0.279 4.595 4.320 -0.008 0.000 0.280 359 K C 0.956 177.329 176.600 -0.378 0.000 1.013 359 K CA 0.942 56.827 56.287 -0.669 0.000 1.029 359 K CB -0.007 31.831 32.500 -1.104 0.000 0.902 359 K HN 0.919 nan 8.250 nan 0.000 0.481 360 G N 2.866 111.475 108.800 -0.319 0.000 2.213 360 G HA2 -0.180 3.775 3.960 -0.008 0.000 0.236 360 G HA3 -0.180 3.775 3.960 -0.008 0.000 0.236 360 G C -0.308 174.538 174.900 -0.089 0.000 0.991 360 G CA -0.052 44.960 45.100 -0.146 0.000 0.629 360 G HN 0.519 nan 8.290 nan 0.000 0.517 361 K N -0.260 120.004 120.400 -0.227 0.000 2.221 361 K HA 0.782 5.097 4.320 -0.008 0.000 0.243 361 K C -0.904 175.472 176.600 -0.373 0.000 0.968 361 K CA -0.639 55.607 56.287 -0.069 0.000 0.846 361 K CB 1.589 34.148 32.500 0.099 0.000 1.141 361 K HN 0.269 nan 8.250 nan 0.000 0.434 362 Y N 0.276 120.611 120.300 0.059 0.000 2.545 362 Y HA 0.528 5.073 4.550 -0.008 0.000 0.348 362 Y C 0.243 176.189 175.900 0.077 0.000 1.002 362 Y CA -1.317 56.813 58.100 0.050 0.000 1.039 362 Y CB 1.846 40.335 38.460 0.048 0.000 1.271 362 Y HN 0.386 nan 8.280 nan 0.000 0.467 363 I N 0.286 120.978 120.570 0.204 0.000 2.436 363 I HA 0.972 5.137 4.170 -0.008 0.000 0.289 363 I C -0.945 175.236 176.117 0.106 0.000 1.010 363 I CA -0.966 60.425 61.300 0.151 0.000 1.098 363 I CB 1.926 39.999 38.000 0.121 0.000 1.266 363 I HN 0.606 nan 8.210 nan 0.000 0.434 364 A N 6.897 129.762 122.820 0.076 0.000 2.318 364 A HA 0.846 5.161 4.320 -0.008 0.000 0.324 364 A C -0.805 176.780 177.584 0.002 0.000 1.170 364 A CA -0.514 51.541 52.037 0.031 0.000 0.810 364 A CB 0.833 19.845 19.000 0.020 0.000 1.198 364 A HN 0.678 nan 8.150 nan 0.000 0.484 365 I N 2.869 123.420 120.570 -0.032 0.000 2.382 365 I HA 0.316 4.481 4.170 -0.008 0.000 0.285 365 I C -0.306 175.786 176.117 -0.041 0.000 1.007 365 I CA -0.329 60.943 61.300 -0.047 0.000 1.142 365 I CB 1.735 39.684 38.000 -0.084 0.000 1.289 365 I HN 0.293 nan 8.210 nan 0.000 0.453 366 V N 5.387 125.288 119.914 -0.022 0.000 2.465 366 V HA 0.629 4.745 4.120 -0.008 0.000 0.279 366 V C 0.206 176.302 176.094 0.004 0.000 1.045 366 V CA -0.308 61.987 62.300 -0.008 0.000 0.938 366 V CB 1.382 33.196 31.823 -0.016 0.000 0.986 366 V HN 0.863 nan 8.190 nan 0.000 0.467 367 S N 3.393 119.116 115.700 0.039 0.000 2.536 367 S HA 0.958 5.423 4.470 -0.008 0.000 0.287 367 S C -0.632 174.034 174.600 0.110 0.000 1.101 367 S CA -0.412 57.822 58.200 0.056 0.000 0.950 367 S CB 2.217 65.433 63.200 0.027 0.000 1.056 367 S HN 1.370 nan 8.310 nan 0.000 0.481 368 A N 1.629 124.494 122.820 0.075 0.000 2.572 368 A HA 0.804 5.119 4.320 -0.008 0.000 0.295 368 A C -0.345 177.272 177.584 0.055 0.000 1.072 368 A CA -0.878 51.201 52.037 0.070 0.000 0.691 368 A CB 1.203 20.211 19.000 0.014 0.000 1.291 368 A HN 0.778 nan 8.150 nan 0.000 0.404 369 T N 1.423 116.012 114.554 0.058 0.000 2.832 369 T HA 0.416 4.762 4.350 -0.008 0.000 0.296 369 T C 0.188 174.896 174.700 0.013 0.000 0.968 369 T CA -0.140 61.980 62.100 0.034 0.000 1.107 369 T CB 0.759 69.652 68.868 0.042 0.000 0.916 369 T HN 0.520 nan 8.240 nan 0.000 0.517 370 V N 4.399 124.314 119.914 0.002 0.000 2.479 370 V HA 0.087 4.202 4.120 -0.008 0.000 0.281 370 V C 1.134 177.223 176.094 -0.008 0.000 1.031 370 V CA 0.387 62.684 62.300 -0.005 0.000 1.038 370 V CB 0.468 32.285 31.823 -0.009 0.000 0.981 370 V HN 0.953 nan 8.190 nan 0.000 0.478 371 E N 2.045 122.240 120.200 -0.009 0.000 2.511 371 E HA 0.108 4.454 4.350 -0.008 0.000 0.209 371 E C 0.692 177.285 176.600 -0.011 0.000 0.986 371 E CA 0.287 56.681 56.400 -0.009 0.000 0.974 371 E CB 1.096 30.791 29.700 -0.009 0.000 1.030 371 E HN 0.868 nan 8.360 nan 0.000 0.490 372 T N -2.196 112.351 114.554 -0.012 0.000 2.831 372 T HA 0.270 4.615 4.350 -0.008 0.000 0.287 372 T C 0.266 174.959 174.700 -0.011 0.000 1.070 372 T CA -0.858 61.235 62.100 -0.012 0.000 1.010 372 T CB 1.223 70.082 68.868 -0.014 0.000 1.264 372 T HN -0.291 nan 8.240 nan 0.000 0.532 373 N N 1.396 120.090 118.700 -0.010 0.000 2.370 373 N HA 0.161 4.896 4.740 -0.008 0.000 0.198 373 N C -0.236 175.268 175.510 -0.009 0.000 1.156 373 N CA 0.103 53.148 53.050 -0.009 0.000 0.839 373 N CB -0.333 38.149 38.487 -0.008 0.000 0.989 373 N HN 0.569 nan 8.380 nan 0.000 0.468 374 N N 0.140 118.834 118.700 -0.011 0.000 2.722 374 N HA 0.209 4.944 4.740 -0.008 0.000 0.242 374 N C -2.274 173.228 175.510 -0.014 0.000 1.398 374 N CA -1.447 51.596 53.050 -0.012 0.000 0.755 374 N CB 1.241 39.720 38.487 -0.013 0.000 1.268 374 N HN -0.147 nan 8.380 nan 0.000 0.522 375 P HA -0.056 nan 4.420 nan 0.000 0.218 375 P C 1.773 179.064 177.300 -0.015 0.000 1.149 375 P CA 0.495 63.588 63.100 -0.012 0.000 0.817 375 P CB 0.658 32.355 31.700 -0.005 0.000 0.785 376 I N -0.152 120.409 120.570 -0.014 0.000 2.264 376 I HA -0.217 3.948 4.170 -0.008 0.000 0.248 376 I C 2.203 178.304 176.117 -0.026 0.000 1.111 376 I CA 1.543 62.832 61.300 -0.019 0.000 1.382 376 I CB -1.090 36.899 38.000 -0.018 0.000 1.060 376 I HN 0.016 nan 8.210 nan 0.000 0.418 377 K N 1.330 121.715 120.400 -0.025 0.000 2.148 377 K HA -0.158 4.157 4.320 -0.008 0.000 0.204 377 K C 1.840 178.419 176.600 -0.036 0.000 1.050 377 K CA 1.175 57.444 56.287 -0.030 0.000 0.942 377 K CB -0.108 32.377 32.500 -0.025 0.000 0.724 377 K HN 0.434 nan 8.250 nan 0.000 0.446 378 E N 0.307 120.487 120.200 -0.034 0.000 2.204 378 E HA -0.152 4.193 4.350 -0.008 0.000 0.195 378 E C 1.638 178.207 176.600 -0.052 0.000 0.990 378 E CA 1.189 57.565 56.400 -0.041 0.000 0.821 378 E CB -0.147 29.533 29.700 -0.033 0.000 0.750 378 E HN 0.494 nan 8.360 nan 0.000 0.477 379 I N -2.058 118.485 120.570 -0.046 0.000 3.928 379 I HA 0.171 4.336 4.170 -0.008 0.000 0.335 379 I C 1.868 177.949 176.117 -0.059 0.000 1.325 379 I CA 0.017 61.285 61.300 -0.053 0.000 1.107 379 I CB 0.159 38.135 38.000 -0.039 0.000 1.014 379 I HN -0.085 nan 8.210 nan 0.000 0.400 380 E N 2.274 122.440 120.200 -0.058 0.000 2.058 380 E HA -0.215 4.130 4.350 -0.008 0.000 0.194 380 E C 2.060 178.615 176.600 -0.076 0.000 0.997 380 E CA 1.850 58.214 56.400 -0.060 0.000 0.801 380 E CB 0.226 29.895 29.700 -0.052 0.000 0.746 380 E HN 0.425 nan 8.360 nan 0.000 0.450 381 K N -0.332 120.017 120.400 -0.085 0.000 2.025 381 K HA -0.053 4.262 4.320 -0.008 0.000 0.207 381 K C -0.694 175.841 176.600 -0.110 0.000 1.049 381 K CA 1.411 57.636 56.287 -0.104 0.000 0.933 381 K CB -1.303 31.138 32.500 -0.099 0.000 0.714 381 K HN 0.342 nan 8.250 nan 0.000 0.438 382 P HA -0.084 nan 4.420 nan 0.000 0.215 382 P C 1.387 178.643 177.300 -0.074 0.000 1.153 382 P CA 1.171 64.221 63.100 -0.083 0.000 0.853 382 P CB -0.107 31.542 31.700 -0.085 0.000 0.788 383 L N -0.447 120.732 121.223 -0.073 0.000 2.131 383 L HA -0.176 4.159 4.340 -0.008 0.000 0.210 383 L C 2.218 179.039 176.870 -0.083 0.000 1.092 383 L CA 1.454 56.254 54.840 -0.066 0.000 0.759 383 L CB -0.924 41.100 42.059 -0.058 0.000 0.903 383 L HN 0.046 nan 8.230 nan 0.000 0.435 384 E N 0.102 120.237 120.200 -0.107 0.000 2.333 384 E HA -0.180 4.165 4.350 -0.008 0.000 0.198 384 E C 2.150 178.645 176.600 -0.175 0.000 1.007 384 E CA 0.694 57.011 56.400 -0.138 0.000 0.845 384 E CB -0.076 29.522 29.700 -0.170 0.000 0.766 384 E HN 0.538 nan 8.360 nan 0.000 0.507 385 L N 0.343 121.466 121.223 -0.167 0.000 2.376 385 L HA -0.093 4.243 4.340 -0.008 0.000 0.219 385 L C 1.904 178.701 176.870 -0.122 0.000 1.133 385 L CA 0.516 55.256 54.840 -0.167 0.000 0.816 385 L CB -0.104 41.891 42.059 -0.108 0.000 0.933 385 L HN 0.179 nan 8.230 nan 0.000 0.449 386 L N -0.783 120.383 121.223 -0.096 0.000 2.567 386 L HA 0.253 4.588 4.340 -0.008 0.000 0.225 386 L C 1.372 178.198 176.870 -0.074 0.000 1.119 386 L CA 0.241 55.034 54.840 -0.078 0.000 0.871 386 L CB -0.644 41.384 42.059 -0.052 0.000 1.036 386 L HN 0.394 nan 8.230 nan 0.000 0.459 387 G N 0.415 109.171 108.800 -0.074 0.000 2.553 387 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.242 387 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.242 387 G C -0.047 174.830 174.900 -0.038 0.000 1.277 387 G CA -0.284 44.781 45.100 -0.058 0.000 0.910 387 G HN 0.078 nan 8.290 nan 0.000 0.576 388 T N 1.151 115.692 114.554 -0.022 0.000 2.799 388 T HA 0.462 4.807 4.350 -0.008 0.000 0.296 388 T C 0.701 175.410 174.700 0.014 0.000 0.947 388 T CA 0.505 62.603 62.100 -0.003 0.000 1.141 388 T CB 0.168 69.041 68.868 0.009 0.000 0.891 388 T HN 0.543 nan 8.240 nan 0.000 0.533 389 I N 3.624 124.200 120.570 0.011 0.000 2.315 389 I HA 0.210 4.375 4.170 -0.008 0.000 0.291 389 I C 1.407 177.549 176.117 0.042 0.000 1.006 389 I CA -0.400 60.915 61.300 0.026 0.000 1.265 389 I CB 1.509 39.508 38.000 -0.002 0.000 1.387 389 I HN 0.728 nan 8.210 nan 0.000 0.475 390 E N 4.120 124.375 120.200 0.092 0.000 2.051 390 E HA 0.011 4.356 4.350 -0.008 0.000 0.189 390 E C -0.070 176.580 176.600 0.084 0.000 0.979 390 E CA 0.817 57.291 56.400 0.125 0.000 0.803 390 E CB 0.355 30.203 29.700 0.248 0.000 0.761 390 E HN 0.526 nan 8.360 nan 0.000 0.451 391 E N 0.196 120.429 120.200 0.056 0.000 2.366 391 E HA 0.376 4.721 4.350 -0.008 0.000 0.278 391 E C -1.086 175.379 176.600 -0.225 0.000 0.923 391 E CA -0.408 55.916 56.400 -0.126 0.000 0.761 391 E CB 2.218 31.843 29.700 -0.125 0.000 1.231 391 E HN -0.086 nan 8.360 nan 0.000 0.443 392 K N 1.286 121.405 120.400 -0.469 0.000 2.324 392 K HA 0.575 4.890 4.320 -0.008 0.000 0.253 392 K C -1.024 175.131 176.600 -0.741 0.000 0.932 392 K CA -0.546 55.512 56.287 -0.381 0.000 0.799 392 K CB 1.360 33.729 32.500 -0.218 0.000 1.154 392 K HN 0.275 nan 8.250 nan 0.000 0.425 393 F N 1.912 121.645 119.950 -0.362 0.000 2.500 393 F HA 0.297 4.819 4.527 -0.008 0.000 0.349 393 F C -0.321 175.175 175.800 -0.506 0.000 1.127 393 F CA -1.087 56.511 58.000 -0.670 0.000 0.998 393 F CB 1.357 39.606 39.000 -1.252 0.000 1.237 393 F HN 0.016 nan 8.300 nan 0.000 0.439 394 V N 3.507 123.408 119.914 -0.021 0.000 2.435 394 V HA 0.481 4.596 4.120 -0.008 0.000 0.290 394 V C -0.341 175.942 176.094 0.315 0.000 1.030 394 V CA -0.937 61.423 62.300 0.100 0.000 0.881 394 V CB 1.868 33.723 31.823 0.054 0.000 0.983 394 V HN 0.642 nan 8.190 nan 0.000 0.445 395 K N 4.843 125.400 120.400 0.262 0.000 2.541 395 K HA 0.650 4.965 4.320 -0.008 0.000 0.250 395 K C -1.589 175.082 176.600 0.119 0.000 0.950 395 K CA -0.578 55.852 56.287 0.240 0.000 0.805 395 K CB 1.630 34.313 32.500 0.305 0.000 1.166 395 K HN 0.631 nan 8.250 nan 0.000 0.430 396 I N 2.787 123.405 120.570 0.080 0.000 2.378 396 I HA 0.274 4.439 4.170 -0.008 0.000 0.291 396 I C -0.527 175.612 176.117 0.037 0.000 0.992 396 I CA -0.509 60.819 61.300 0.047 0.000 1.154 396 I CB 2.044 40.062 38.000 0.030 0.000 1.315 396 I HN 0.499 nan 8.210 nan 0.000 0.448 397 S N 4.065 119.783 115.700 0.030 0.000 2.542 397 S HA 0.384 4.849 4.470 -0.008 0.000 0.293 397 S C -0.966 173.625 174.600 -0.015 0.000 1.089 397 S CA -0.899 57.317 58.200 0.027 0.000 0.961 397 S CB 1.704 64.937 63.200 0.056 0.000 1.062 397 S HN 0.444 nan 8.310 nan 0.000 0.483 398 D N 1.789 122.163 120.400 -0.042 0.000 2.382 398 D HA 0.258 4.893 4.640 -0.008 0.000 0.245 398 D C -0.448 175.706 176.300 -0.244 0.000 1.120 398 D CA 0.140 54.025 54.000 -0.191 0.000 0.890 398 D CB 0.599 41.222 40.800 -0.295 0.000 1.201 398 D HN 0.306 nan 8.370 nan 0.000 0.433 399 L N 2.775 123.810 121.223 -0.313 0.000 2.265 399 L HA 0.296 4.631 4.340 -0.008 0.000 0.289 399 L C -0.650 175.997 176.870 -0.371 0.000 1.033 399 L CA -0.724 53.983 54.840 -0.222 0.000 0.814 399 L CB 0.366 42.357 42.059 -0.114 0.000 1.203 399 L HN 0.239 nan 8.230 nan 0.000 0.423 400 Y N 2.279 122.577 120.300 -0.004 0.000 2.446 400 Y HA 0.621 5.166 4.550 -0.008 0.000 0.338 400 Y C 0.262 176.153 175.900 -0.015 0.000 1.055 400 Y CA -0.909 57.187 58.100 -0.006 0.000 1.101 400 Y CB 2.107 40.566 38.460 -0.003 0.000 1.221 400 Y HN 0.305 nan 8.280 nan 0.000 0.460 401 V N -0.920 119.097 119.914 0.171 0.000 3.046 401 V HA 0.796 4.911 4.120 -0.008 0.000 0.316 401 V C -0.150 175.996 176.094 0.088 0.000 1.104 401 V CA -1.190 61.167 62.300 0.096 0.000 1.006 401 V CB 1.515 33.371 31.823 0.056 0.000 1.058 401 V HN 0.802 nan 8.190 nan 0.000 0.440 402 S N 0.570 116.301 115.700 0.052 0.000 2.592 402 S HA 0.255 4.720 4.470 -0.008 0.000 0.271 402 S C 1.066 175.676 174.600 0.018 0.000 1.326 402 S CA 0.278 58.494 58.200 0.026 0.000 1.024 402 S CB 0.983 64.195 63.200 0.020 0.000 0.921 402 S HN 1.508 nan 8.310 nan 0.000 0.527 403 T N -1.428 113.124 114.554 -0.003 0.000 3.088 403 T HA 0.227 4.572 4.350 -0.008 0.000 0.259 403 T C 0.714 175.405 174.700 -0.016 0.000 1.122 403 T CA 0.319 62.416 62.100 -0.006 0.000 1.095 403 T CB -0.680 68.178 68.868 -0.016 0.000 0.930 403 T HN 1.091 nan 8.240 nan 0.000 0.508 404 S N -1.543 114.140 115.700 -0.029 0.000 2.550 404 S HA 0.700 5.165 4.470 -0.008 0.000 0.270 404 S C 0.612 175.200 174.600 -0.020 0.000 1.145 404 S CA -0.298 57.886 58.200 -0.027 0.000 0.852 404 S CB 1.656 64.827 63.200 -0.048 0.000 1.119 404 S HN 0.251 nan 8.310 nan 0.000 0.465 405 K N 0.293 120.700 120.400 0.011 0.000 2.243 405 K HA 0.285 4.600 4.320 -0.008 0.000 0.201 405 K C 1.061 177.705 176.600 0.073 0.000 1.051 405 K CA 1.224 57.545 56.287 0.058 0.000 0.970 405 K CB -0.369 32.175 32.500 0.073 0.000 0.755 405 K HN 0.724 nan 8.250 nan 0.000 0.465 406 K N 1.987 122.390 120.400 0.005 0.000 2.687 406 K HA 0.306 4.621 4.320 -0.008 0.000 0.197 406 K C -3.179 173.332 176.600 -0.148 0.000 1.049 406 K CA -2.082 54.197 56.287 -0.014 0.000 1.030 406 K CB 0.981 33.521 32.500 0.067 0.000 1.261 406 K HN 0.386 nan 8.250 nan 0.000 0.565 407 P HA 0.211 nan 4.420 nan 0.000 0.271 407 P C 0.756 177.909 177.300 -0.246 0.000 1.220 407 P CA 0.030 62.945 63.100 -0.307 0.000 0.768 407 P CB 1.451 32.900 31.700 -0.419 0.000 0.848 408 A N 3.948 126.683 122.820 -0.140 0.000 1.978 408 A HA -0.220 4.095 4.320 -0.008 0.000 0.220 408 A C 1.571 179.113 177.584 -0.070 0.000 1.170 408 A CA 1.995 53.982 52.037 -0.084 0.000 0.636 408 A CB -1.009 17.953 19.000 -0.064 0.000 0.810 408 A HN 0.622 nan 8.150 nan 0.000 0.448 409 D N -1.637 118.706 120.400 -0.095 0.000 2.363 409 D HA -0.074 4.561 4.640 -0.008 0.000 0.226 409 D C 0.228 176.521 176.300 -0.012 0.000 1.020 409 D CA 0.549 54.535 54.000 -0.023 0.000 0.892 409 D CB -0.645 40.146 40.800 -0.015 0.000 0.900 409 D HN 0.314 nan 8.370 nan 0.000 0.531 410 N N -0.494 118.135 118.700 -0.118 0.000 2.776 410 N HA -0.174 4.561 4.740 -0.008 0.000 0.250 410 N C -0.836 174.675 175.510 0.002 0.000 1.112 410 N CA 0.551 53.580 53.050 -0.035 0.000 0.733 410 N CB -1.568 37.009 38.487 0.149 0.000 1.097 410 N HN 0.468 nan 8.380 nan 0.000 0.558 411 I N 0.903 121.365 120.570 -0.179 0.000 2.330 411 I HA 0.271 4.436 4.170 -0.008 0.000 0.286 411 I C -0.118 175.883 176.117 -0.192 0.000 1.025 411 I CA -0.490 60.760 61.300 -0.083 0.000 1.197 411 I CB 0.251 38.154 38.000 -0.162 0.000 1.358 411 I HN -0.139 nan 8.210 nan 0.000 0.467 412 F N 5.880 125.832 119.950 0.003 0.000 2.391 412 F HA 0.410 4.932 4.527 -0.008 0.000 0.359 412 F C 0.174 175.981 175.800 0.012 0.000 1.122 412 F CA -0.784 57.222 58.000 0.010 0.000 1.120 412 F CB 1.346 40.358 39.000 0.021 0.000 1.142 412 F HN 0.049 nan 8.300 nan 0.000 0.483 413 V N 2.652 122.638 119.914 0.121 0.000 2.398 413 V HA 0.303 4.418 4.120 -0.008 0.000 0.286 413 V C 0.158 176.300 176.094 0.081 0.000 1.026 413 V CA -1.001 61.347 62.300 0.080 0.000 0.868 413 V CB 1.571 33.405 31.823 0.020 0.000 0.982 413 V HN 0.829 nan 8.190 nan 0.000 0.443 414 T N 1.928 116.522 114.554 0.067 0.000 2.919 414 T HA 0.321 4.666 4.350 -0.008 0.000 0.302 414 T C 0.489 175.182 174.700 -0.011 0.000 1.031 414 T CA -0.319 61.795 62.100 0.022 0.000 1.127 414 T CB 0.912 69.778 68.868 -0.004 0.000 0.952 414 T HN 0.867 nan 8.240 nan 0.000 0.540 415 S N 2.730 118.403 115.700 -0.045 0.000 2.593 415 S HA 0.344 4.809 4.470 -0.008 0.000 0.269 415 S C 0.304 174.816 174.600 -0.147 0.000 1.334 415 S CA -0.974 57.197 58.200 -0.049 0.000 1.015 415 S CB 0.225 63.401 63.200 -0.040 0.000 0.912 415 S HN 0.803 nan 8.310 nan 0.000 0.541 416 S N 1.216 116.884 115.700 -0.053 0.000 2.579 416 S HA 0.204 4.670 4.470 -0.008 0.000 0.275 416 S C -0.536 173.949 174.600 -0.193 0.000 1.345 416 S CA -0.315 57.845 58.200 -0.066 0.000 1.031 416 S CB -0.281 62.957 63.200 0.064 0.000 0.892 416 S HN 0.580 nan 8.310 nan 0.000 0.529 417 Y N 2.190 122.488 120.300 -0.004 0.000 2.526 417 Y HA 0.115 4.660 4.550 -0.008 0.000 0.330 417 Y C 1.080 176.937 175.900 -0.071 0.000 1.156 417 Y CA -0.428 57.633 58.100 -0.065 0.000 1.419 417 Y CB 0.134 38.542 38.460 -0.086 0.000 1.250 417 Y HN 0.642 nan 8.280 nan 0.000 0.540 418 D N 1.152 121.554 120.400 0.003 0.000 2.451 418 D HA 0.322 4.957 4.640 -0.008 0.000 0.259 418 D C 0.833 177.086 176.300 -0.079 0.000 1.201 418 D CA -0.358 53.620 54.000 -0.037 0.000 1.028 418 D CB 0.749 41.515 40.800 -0.056 0.000 1.095 418 D HN 0.473 nan 8.370 nan 0.000 0.539 419 A N -0.541 122.234 122.820 -0.075 0.000 2.172 419 A HA 0.085 4.400 4.320 -0.008 0.000 0.216 419 A C 1.180 178.533 177.584 -0.384 0.000 1.154 419 A CA 1.012 52.998 52.037 -0.086 0.000 0.701 419 A CB -1.413 17.641 19.000 0.089 0.000 0.789 419 A HN 0.743 nan 8.150 nan 0.000 0.465 420 T N -1.425 112.751 114.554 -0.630 0.000 2.903 420 T HA 0.237 4.582 4.350 -0.008 0.000 0.314 420 T C 0.944 175.084 174.700 -0.934 0.000 1.078 420 T CA 0.288 61.606 62.100 -1.303 0.000 1.114 420 T CB 0.959 69.215 68.868 -1.019 0.000 0.987 420 T HN 0.525 nan 8.240 nan 0.000 0.548 421 S N 0.043 115.169 115.700 -0.957 0.000 2.575 421 S HA 0.161 4.626 4.470 -0.008 0.000 0.215 421 S C 0.356 174.752 174.600 -0.340 0.000 0.966 421 S CA -0.305 57.603 58.200 -0.487 0.000 0.911 421 S CB -0.811 62.245 63.200 -0.241 0.000 0.780 421 S HN 1.062 nan 8.310 nan 0.000 0.514 422 H N -2.805 116.148 119.070 -0.194 0.000 2.864 422 H HA 0.641 5.192 4.556 -0.008 0.000 0.354 422 H C -0.274 175.117 175.328 0.104 0.000 1.208 422 H CA -1.340 54.729 56.048 0.035 0.000 1.191 422 H CB 0.173 30.022 29.762 0.144 0.000 1.889 422 H HN -0.054 nan 8.280 nan 0.000 0.574 423 F N -0.232 119.891 119.950 0.289 0.000 2.749 423 F HA 0.131 4.653 4.527 -0.008 0.000 0.300 423 F C 2.166 178.082 175.800 0.195 0.000 1.103 423 F CA 0.227 58.349 58.000 0.202 0.000 1.342 423 F CB 0.303 39.433 39.000 0.217 0.000 1.098 423 F HN 0.797 nan 8.300 nan 0.000 0.586 424 E N 0.060 120.517 120.200 0.429 0.000 2.070 424 E HA -0.278 4.067 4.350 -0.008 0.000 0.197 424 E C 2.093 178.817 176.600 0.206 0.000 1.004 424 E CA 2.164 58.752 56.400 0.313 0.000 0.805 424 E CB -0.129 29.745 29.700 0.290 0.000 0.744 424 E HN 0.444 nan 8.360 nan 0.000 0.451 425 T N -1.553 113.076 114.554 0.125 0.000 2.867 425 T HA 0.023 4.368 4.350 -0.008 0.000 0.268 425 T C 1.935 176.655 174.700 0.033 0.000 1.057 425 T CA 1.105 63.243 62.100 0.062 0.000 1.136 425 T CB -0.231 68.641 68.868 0.008 0.000 0.874 425 T HN 0.246 nan 8.240 nan 0.000 0.466 426 A N 1.884 124.698 122.820 -0.010 0.000 1.873 426 A HA -0.010 4.305 4.320 -0.008 0.000 0.215 426 A C 2.651 180.327 177.584 0.155 0.000 1.186 426 A CA 2.024 54.044 52.037 -0.028 0.000 0.616 426 A CB -1.454 17.383 19.000 -0.272 0.000 0.823 426 A HN 0.546 nan 8.150 nan 0.000 0.442 427 T N 0.955 115.694 114.554 0.308 0.000 2.746 427 T HA -0.150 4.195 4.350 -0.008 0.000 0.267 427 T C 1.806 176.621 174.700 0.191 0.000 1.039 427 T CA 1.478 63.760 62.100 0.303 0.000 1.142 427 T CB -0.465 68.589 68.868 0.309 0.000 0.866 427 T HN 0.485 nan 8.240 nan 0.000 0.444 428 N N 1.290 120.086 118.700 0.160 0.000 2.104 428 N HA -0.122 4.613 4.740 -0.008 0.000 0.190 428 N C 1.714 177.293 175.510 0.115 0.000 1.024 428 N CA 1.425 54.554 53.050 0.131 0.000 0.853 428 N CB -0.635 37.922 38.487 0.116 0.000 1.008 428 N HN 0.458 nan 8.380 nan 0.000 0.424 429 D N 0.524 120.979 120.400 0.091 0.000 2.097 429 D HA -0.112 4.523 4.640 -0.008 0.000 0.195 429 D C 2.023 178.382 176.300 0.098 0.000 0.989 429 D CA 0.885 54.928 54.000 0.073 0.000 0.827 429 D CB -0.105 40.705 40.800 0.016 0.000 0.966 429 D HN 0.268 nan 8.370 nan 0.000 0.456 430 L N -0.812 120.479 121.223 0.112 0.000 2.141 430 L HA 0.011 4.346 4.340 -0.008 0.000 0.209 430 L C 2.217 179.179 176.870 0.153 0.000 1.094 430 L CA 1.355 56.272 54.840 0.128 0.000 0.763 430 L CB -1.005 41.134 42.059 0.132 0.000 0.908 430 L HN 0.062 nan 8.230 nan 0.000 0.437 431 L N -0.607 120.706 121.223 0.150 0.000 2.083 431 L HA -0.173 4.162 4.340 -0.008 0.000 0.209 431 L C 2.965 179.943 176.870 0.180 0.000 1.083 431 L CA 1.668 56.605 54.840 0.161 0.000 0.752 431 L CB -0.606 41.542 42.059 0.148 0.000 0.899 431 L HN 0.518 nan 8.230 nan 0.000 0.433 432 Q N 0.507 120.397 119.800 0.150 0.000 2.050 432 Q HA -0.217 4.118 4.340 -0.008 0.000 0.202 432 Q C 2.353 178.442 176.000 0.149 0.000 0.980 432 Q CA 1.628 57.515 55.803 0.140 0.000 0.840 432 Q CB -0.025 28.786 28.738 0.121 0.000 0.898 432 Q HN 0.502 nan 8.270 nan 0.000 0.424 433 I N -0.023 120.639 120.570 0.152 0.000 2.127 433 I HA -0.319 3.846 4.170 -0.008 0.000 0.241 433 I C 2.296 178.425 176.117 0.021 0.000 1.075 433 I CA 1.306 62.683 61.300 0.129 0.000 1.334 433 I CB -0.607 37.469 38.000 0.126 0.000 1.040 433 I HN 0.550 nan 8.210 nan 0.000 0.405 434 W N 2.373 123.617 121.300 -0.094 0.000 2.318 434 W HA -0.294 4.361 4.660 -0.009 0.000 0.313 434 W C 2.409 178.853 176.519 -0.125 0.000 1.221 434 W CA 2.298 59.541 57.345 -0.169 0.000 1.266 434 W CB -0.349 28.997 29.460 -0.190 0.000 1.150 434 W HN 0.292 nan 8.180 nan 0.000 0.496 435 E N 0.129 120.396 120.200 0.111 0.000 2.097 435 E HA -0.270 4.075 4.350 -0.008 0.000 0.196 435 E C 1.740 178.341 176.600 0.001 0.000 1.000 435 E CA 1.782 58.220 56.400 0.063 0.000 0.804 435 E CB -0.461 29.309 29.700 0.116 0.000 0.740 435 E HN 0.212 nan 8.360 nan 0.000 0.454 436 N N -0.091 118.623 118.700 0.024 0.000 2.424 436 N HA -0.009 4.726 4.740 -0.008 0.000 0.178 436 N C 1.863 177.398 175.510 0.042 0.000 1.060 436 N CA 0.268 53.383 53.050 0.108 0.000 0.901 436 N CB 0.176 38.824 38.487 0.268 0.000 0.979 436 N HN 0.251 nan 8.380 nan 0.000 0.451 437 L N -1.134 119.911 121.223 -0.297 0.000 2.027 437 L HA -0.084 4.251 4.340 -0.008 0.000 0.206 437 L C 1.624 178.418 176.870 -0.127 0.000 1.074 437 L CA 1.249 55.820 54.840 -0.449 0.000 0.745 437 L CB -0.180 41.531 42.059 -0.580 0.000 0.898 437 L HN 0.206 nan 8.230 nan 0.000 0.433 438 W N -1.113 119.891 121.300 -0.493 0.000 3.013 438 W HA 0.300 4.955 4.660 -0.009 0.000 0.280 438 W C 1.631 178.018 176.519 -0.220 0.000 1.249 438 W CA 0.496 57.597 57.345 -0.405 0.000 1.577 438 W CB -0.065 29.025 29.460 -0.617 0.000 1.057 438 W HN 0.248 nan 8.180 nan 0.000 0.613 439 G N 0.933 109.758 108.800 0.041 0.000 2.159 439 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.256 439 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.256 439 G C 0.179 175.117 174.900 0.063 0.000 0.977 439 G CA 0.382 45.509 45.100 0.045 0.000 0.652 439 G HN 0.362 nan 8.290 nan 0.000 0.531 440 Q N -0.292 119.557 119.800 0.082 0.000 2.305 440 Q HA 0.667 5.002 4.340 -0.008 0.000 0.271 440 Q C -0.364 175.702 176.000 0.110 0.000 1.046 440 Q CA -1.163 54.698 55.803 0.097 0.000 0.798 440 Q CB 1.888 30.708 28.738 0.136 0.000 1.286 440 Q HN 0.217 nan 8.270 nan 0.000 0.435 441 K N 1.501 121.959 120.400 0.097 0.000 2.380 441 K HA 0.096 4.412 4.320 -0.008 0.000 0.267 441 K C -0.110 176.518 176.600 0.047 0.000 0.990 441 K CA -0.487 55.859 56.287 0.098 0.000 0.946 441 K CB 0.443 32.978 32.500 0.059 0.000 0.937 441 K HN 0.508 nan 8.250 nan 0.000 0.491 442 L N 2.541 123.736 121.223 -0.046 0.000 2.416 442 L HA 0.045 4.380 4.340 -0.008 0.000 0.272 442 L C -0.178 176.374 176.870 -0.530 0.000 1.161 442 L CA 0.335 54.946 54.840 -0.382 0.000 0.845 442 L CB 0.249 41.908 42.059 -0.667 0.000 1.119 442 L HN 0.525 nan 8.230 nan 0.000 0.464 443 N N 3.237 121.636 118.700 -0.502 0.000 2.399 443 N HA 0.519 5.254 4.740 -0.008 0.000 0.295 443 N C -1.256 173.926 175.510 -0.546 0.000 1.048 443 N CA -0.246 52.570 53.050 -0.390 0.000 0.886 443 N CB 0.663 39.080 38.487 -0.118 0.000 1.185 443 N HN 0.309 nan 8.380 nan 0.000 0.487 444 F N 0.000 119.959 119.950 0.015 0.000 2.286 444 F HA 0.000 4.522 4.527 -0.009 0.000 0.279 444 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 444 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 444 F HN 0.000 nan 8.300 nan 0.000 0.574