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 2imb_1_B DATA FIRST_RESID -9 DATA SEQUENCE SSGLVPRGSH MQFVNKQFNY KDPVNGVDIA YIKIPNXXXM QPVKAFKIHN DATA SEQUENCE KIWVIPERDT FTNPEEGDLN PPXXXXXXXV SYYDSTYLST DNEKDNYLKG DATA SEQUENCE VTKLFERIYS TDLGRMLLTS IVRGIPFWGG STIDTELKVI DTNCINVIQP DATA SEQUENCE DGSYRSEELN LVIIGPSADI IQFECKSFGH EVLNLTRNGY GSTQYIRFSP DATA SEQUENCE DFTFGFEESL EVDTNPLLGA GKFATDPAVT LAHELIHAGH RLYGIAINPN DATA SEQUENCE RVXXXXXXXX XXXXXXEVSF EELRTFGGHD AKFIDSLQEN EFRLYYYNKF DATA SEQUENCE KDIASTLNKA KSIVGTTASL QYMKNVFKEK YLLSEDTSGK FSVDKLKFDK DATA SEQUENCE LYKMLTEIYT EDNFVKFFKV LNRKTYLNFD KAVFKINIVP KVNYTIYDGF DATA SEQUENCE NLRNTNLAAN FNGQNTEINN MNFTKL 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 -9 S HA 0.000 nan 4.470 nan 0.000 0.327 -9 S C 0.000 174.607 174.600 0.012 0.000 1.055 -9 S CA 0.000 58.205 58.200 0.009 0.000 1.107 -9 S CB 0.000 63.204 63.200 0.006 0.000 0.593 -8 S N 2.440 118.148 115.700 0.014 0.000 2.456 -8 S HA 0.336 4.802 4.470 -0.007 0.000 0.224 -8 S C 1.383 175.999 174.600 0.027 0.000 1.035 -8 S CA 0.471 58.682 58.200 0.019 0.000 0.940 -8 S CB -0.014 63.197 63.200 0.018 0.000 0.799 -8 S HN 2.062 nan 8.310 nan 0.000 0.508 -7 G N 1.709 110.524 108.800 0.025 0.000 2.272 -7 G HA2 -0.213 3.742 3.960 -0.007 0.000 0.280 -7 G HA3 -0.213 3.742 3.960 -0.007 0.000 0.280 -7 G C 0.461 175.389 174.900 0.046 0.000 1.067 -7 G CA 0.300 45.421 45.100 0.034 0.000 0.902 -7 G HN 0.459 nan 8.290 nan 0.000 0.500 -6 L N -1.361 119.884 121.223 0.037 0.000 2.291 -6 L HA 0.077 4.413 4.340 -0.007 0.000 0.214 -6 L C 1.027 177.930 176.870 0.055 0.000 1.120 -6 L CA 0.982 55.848 54.840 0.044 0.000 0.799 -6 L CB 0.129 42.205 42.059 0.028 0.000 0.925 -6 L HN 0.263 nan 8.230 nan 0.000 0.446 -5 V N 0.376 120.317 119.914 0.046 0.000 2.383 -5 V HA 0.173 4.288 4.120 -0.007 0.000 0.261 -5 V C -1.301 174.831 176.094 0.063 0.000 0.987 -5 V CA -0.713 61.621 62.300 0.056 0.000 0.853 -5 V CB 0.709 32.539 31.823 0.012 0.000 1.095 -5 V HN 0.069 nan 8.190 nan 0.000 0.461 -4 P HA -0.024 nan 4.420 nan 0.000 0.220 -4 P C 0.409 177.742 177.300 0.056 0.000 1.148 -4 P CA 0.797 63.951 63.100 0.090 0.000 0.803 -4 P CB 0.570 32.369 31.700 0.166 0.000 0.782 -3 R N -0.390 120.168 120.500 0.095 0.000 2.514 -3 R HA 0.533 4.869 4.340 -0.007 0.000 0.296 -3 R C 0.136 176.483 176.300 0.077 0.000 1.012 -3 R CA 0.030 56.168 56.100 0.063 0.000 0.897 -3 R CB 2.130 32.470 30.300 0.067 0.000 1.184 -3 R HN 0.168 nan 8.270 nan 0.000 0.440 -2 G N 0.793 109.619 108.800 0.045 0.000 2.582 -2 G HA2 -0.291 3.664 3.960 -0.007 0.000 0.222 -2 G HA3 -0.291 3.664 3.960 -0.007 0.000 0.222 -2 G C 0.410 175.317 174.900 0.012 0.000 1.311 -2 G CA -0.077 45.052 45.100 0.047 0.000 0.915 -2 G HN 0.568 nan 8.290 nan 0.000 0.528 -1 S N -1.289 114.421 115.700 0.018 0.000 2.470 -1 S HA 0.413 4.879 4.470 -0.007 0.000 0.222 -1 S C 0.782 175.182 174.600 -0.334 0.000 1.024 -1 S CA 1.526 59.656 58.200 -0.116 0.000 0.931 -1 S CB 0.192 63.379 63.200 -0.022 0.000 0.791 -1 S HN 1.019 nan 8.310 nan 0.000 0.513 0 H N -0.580 118.496 119.070 0.010 0.000 2.980 0 H HA 0.537 5.089 4.556 -0.008 0.000 0.367 0 H C -0.887 174.449 175.328 0.013 0.000 1.206 0 H CA -0.881 55.164 56.048 -0.005 0.000 1.126 0 H CB 1.228 30.976 29.762 -0.023 0.000 1.838 0 H HN 0.067 nan 8.280 nan 0.000 0.552 1 M N 1.514 121.192 119.600 0.129 0.000 2.243 1 M HA 0.061 4.537 4.480 -0.007 0.000 0.341 1 M C 0.870 177.218 176.300 0.079 0.000 1.130 1 M CA 0.521 55.875 55.300 0.090 0.000 1.162 1 M CB 0.805 33.434 32.600 0.049 0.000 1.497 1 M HN 0.677 nan 8.290 nan 0.000 0.456 2 Q N 0.759 120.621 119.800 0.103 0.000 2.302 2 Q HA -0.004 4.332 4.340 -0.007 0.000 0.202 2 Q C 0.970 176.918 176.000 -0.088 0.000 0.936 2 Q CA 0.988 56.848 55.803 0.094 0.000 0.886 2 Q CB 0.390 29.292 28.738 0.274 0.000 0.986 2 Q HN 0.732 nan 8.270 nan 0.000 0.487 3 F N 0.041 119.795 119.950 -0.326 0.000 2.480 3 F HA 0.164 4.686 4.527 -0.008 0.000 0.280 3 F C 0.558 176.282 175.800 -0.126 0.000 1.002 3 F CA -0.098 57.615 58.000 -0.479 0.000 1.325 3 F CB 0.557 39.113 39.000 -0.739 0.000 1.134 3 F HN -0.345 nan 8.300 nan 0.000 0.646 4 V N 2.706 122.591 119.914 -0.048 0.000 2.614 4 V HA 0.072 4.187 4.120 -0.007 0.000 0.291 4 V C 0.616 176.626 176.094 -0.140 0.000 1.049 4 V CA -0.162 62.083 62.300 -0.092 0.000 1.038 4 V CB 1.033 32.859 31.823 0.005 0.000 0.980 4 V HN 0.307 nan 8.190 nan 0.000 0.481 5 N N 2.486 121.068 118.700 -0.196 0.000 2.415 5 N HA 0.084 4.819 4.740 -0.007 0.000 0.176 5 N C 0.222 175.557 175.510 -0.291 0.000 1.042 5 N CA 0.607 53.513 53.050 -0.239 0.000 0.902 5 N CB 0.307 38.636 38.487 -0.263 0.000 0.986 5 N HN 0.572 nan 8.380 nan 0.000 0.447 6 K N 0.345 120.471 120.400 -0.458 0.000 2.532 6 K HA 0.273 4.588 4.320 -0.007 0.000 0.265 6 K C -0.796 175.424 176.600 -0.634 0.000 0.948 6 K CA -0.445 55.456 56.287 -0.643 0.000 0.842 6 K CB 1.797 33.627 32.500 -1.117 0.000 1.392 6 K HN -0.062 nan 8.250 nan 0.000 0.436 7 Q N 1.709 121.273 119.800 -0.394 0.000 2.472 7 Q HA 0.259 4.595 4.340 -0.007 0.000 0.227 7 Q C -0.778 175.111 176.000 -0.186 0.000 1.156 7 Q CA -0.247 55.426 55.803 -0.217 0.000 0.924 7 Q CB -0.059 28.624 28.738 -0.092 0.000 1.354 7 Q HN 0.234 nan 8.270 nan 0.000 0.525 8 F N 1.474 121.425 119.950 0.001 0.000 2.389 8 F HA 0.225 4.748 4.527 -0.007 0.000 0.337 8 F C 0.930 176.728 175.800 -0.003 0.000 1.112 8 F CA -0.465 57.545 58.000 0.017 0.000 1.192 8 F CB 0.698 39.694 39.000 -0.006 0.000 1.185 8 F HN 0.336 nan 8.300 nan 0.000 0.552 9 N N 1.310 120.169 118.700 0.263 0.000 2.384 9 N HA 0.066 4.801 4.740 -0.007 0.000 0.301 9 N C 0.450 176.089 175.510 0.215 0.000 1.133 9 N CA -0.580 52.579 53.050 0.181 0.000 0.853 9 N CB 1.241 39.819 38.487 0.151 0.000 1.241 9 N HN 0.659 nan 8.380 nan 0.000 0.502 10 Y N 1.710 122.043 120.300 0.055 0.000 2.274 10 Y HA -0.183 4.362 4.550 -0.007 0.000 0.290 10 Y C 2.104 178.133 175.900 0.214 0.000 1.145 10 Y CA 1.827 60.011 58.100 0.140 0.000 1.203 10 Y CB 0.203 38.710 38.460 0.079 0.000 0.984 10 Y HN 0.448 nan 8.280 nan 0.000 0.533 11 K N 1.013 121.550 120.400 0.228 0.000 2.103 11 K HA -0.122 4.194 4.320 -0.007 0.000 0.207 11 K C -0.190 176.460 176.600 0.083 0.000 1.048 11 K CA 1.060 57.434 56.287 0.145 0.000 0.930 11 K CB -0.777 31.806 32.500 0.140 0.000 0.716 11 K HN 0.248 nan 8.250 nan 0.000 0.444 12 D N 1.974 122.443 120.400 0.115 0.000 2.730 12 D HA -0.087 4.549 4.640 -0.007 0.000 0.225 12 D C -2.317 173.998 176.300 0.024 0.000 1.107 12 D CA -0.378 53.684 54.000 0.103 0.000 0.837 12 D CB 0.092 41.012 40.800 0.199 0.000 1.171 12 D HN 0.128 nan 8.370 nan 0.000 0.498 13 P HA 0.024 nan 4.420 nan 0.000 0.271 13 P C 0.003 177.280 177.300 -0.039 0.000 1.216 13 P CA -0.515 62.583 63.100 -0.004 0.000 0.771 13 P CB 0.541 32.252 31.700 0.018 0.000 0.864 14 V N 3.217 123.086 119.914 -0.075 0.000 2.975 14 V HA -0.164 3.952 4.120 -0.007 0.000 0.300 14 V C 1.526 177.598 176.094 -0.036 0.000 1.186 14 V CA 1.635 63.879 62.300 -0.094 0.000 1.311 14 V CB -0.410 31.396 31.823 -0.027 0.000 0.917 14 V HN 0.887 nan 8.190 nan 0.000 0.512 15 N N 1.040 119.717 118.700 -0.038 0.000 2.008 15 N HA 0.210 4.945 4.740 -0.007 0.000 0.228 15 N C 0.985 176.500 175.510 0.007 0.000 1.375 15 N CA 0.711 53.757 53.050 -0.006 0.000 0.856 15 N CB 0.716 39.205 38.487 0.003 0.000 1.096 15 N HN 1.055 nan 8.380 nan 0.000 0.489 16 G N -0.278 108.528 108.800 0.010 0.000 2.184 16 G HA2 -0.303 3.653 3.960 -0.007 0.000 0.264 16 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.264 16 G C 0.579 175.515 174.900 0.060 0.000 0.975 16 G CA 0.864 45.986 45.100 0.037 0.000 0.642 16 G HN 0.321 nan 8.290 nan 0.000 0.536 17 V N 0.429 120.369 119.914 0.044 0.000 2.939 17 V HA 0.238 4.353 4.120 -0.007 0.000 0.228 17 V C 1.818 177.918 176.094 0.010 0.000 1.162 17 V CA 2.005 64.327 62.300 0.037 0.000 1.222 17 V CB 0.189 32.016 31.823 0.006 0.000 1.053 17 V HN 0.464 nan 8.190 nan 0.000 0.504 18 D N -0.687 119.686 120.400 -0.045 0.000 2.500 18 D HA 0.215 4.851 4.640 -0.007 0.000 0.217 18 D C 0.134 176.289 176.300 -0.242 0.000 1.159 18 D CA 0.143 54.034 54.000 -0.182 0.000 0.828 18 D CB 0.147 40.894 40.800 -0.088 0.000 1.039 18 D HN 0.438 nan 8.370 nan 0.000 0.512 19 I N 0.835 121.305 120.570 -0.167 0.000 2.447 19 I HA 0.744 4.909 4.170 -0.007 0.000 0.287 19 I C -0.877 175.102 176.117 -0.230 0.000 1.023 19 I CA -1.057 60.030 61.300 -0.355 0.000 1.083 19 I CB 1.980 39.759 38.000 -0.369 0.000 1.245 19 I HN 0.066 nan 8.210 nan 0.000 0.434 20 A N 4.915 127.565 122.820 -0.283 0.000 2.594 20 A HA 0.647 4.962 4.320 -0.007 0.000 0.296 20 A C -1.776 175.614 177.584 -0.324 0.000 1.061 20 A CA -0.495 51.436 52.037 -0.178 0.000 0.689 20 A CB 0.975 19.970 19.000 -0.008 0.000 1.280 20 A HN 0.548 nan 8.150 nan 0.000 0.406 21 Y N 1.734 121.942 120.300 -0.154 0.000 2.377 21 Y HA 0.501 5.046 4.550 -0.007 0.000 0.330 21 Y C 0.913 176.704 175.900 -0.182 0.000 1.108 21 Y CA 0.846 58.857 58.100 -0.149 0.000 1.308 21 Y CB 0.804 39.204 38.460 -0.101 0.000 1.216 21 Y HN 0.703 nan 8.280 nan 0.000 0.518 22 I N -0.260 120.246 120.570 -0.107 0.000 3.174 22 I HA 0.760 4.926 4.170 -0.007 0.000 0.313 22 I C -1.584 174.392 176.117 -0.235 0.000 1.155 22 I CA -1.329 59.829 61.300 -0.236 0.000 0.977 22 I CB 2.928 40.683 38.000 -0.408 0.000 1.248 22 I HN 0.419 nan 8.210 nan 0.000 0.453 23 K N 2.467 122.690 120.400 -0.295 0.000 2.482 23 K HA 0.663 4.978 4.320 -0.007 0.000 0.257 23 K C -1.529 174.909 176.600 -0.270 0.000 0.969 23 K CA -0.650 55.470 56.287 -0.278 0.000 0.842 23 K CB 2.990 35.333 32.500 -0.262 0.000 1.359 23 K HN 0.542 nan 8.250 nan 0.000 0.441 24 I N 3.069 123.512 120.570 -0.210 0.000 2.354 24 I HA 0.306 4.472 4.170 -0.007 0.000 0.292 24 I C -2.145 173.832 176.117 -0.233 0.000 0.989 24 I CA -2.366 58.834 61.300 -0.167 0.000 1.188 24 I CB 1.389 39.336 38.000 -0.089 0.000 1.342 24 I HN 0.305 nan 8.210 nan 0.000 0.457 25 P HA 0.058 nan 4.420 nan 0.000 0.267 25 P C -0.983 176.109 177.300 -0.346 0.000 1.201 25 P CA 0.193 63.146 63.100 -0.244 0.000 0.775 25 P CB 0.451 32.031 31.700 -0.199 0.000 0.854 31 Q N 1.730 121.606 119.800 0.127 0.000 2.293 31 Q HA 0.576 4.911 4.340 -0.007 0.000 0.251 31 Q C -2.463 173.563 176.000 0.042 0.000 0.930 31 Q CA -0.889 54.956 55.803 0.070 0.000 0.893 31 Q CB 0.299 29.081 28.738 0.073 0.000 1.215 31 Q HN 0.360 nan 8.270 nan 0.000 0.425 32 P HA -0.072 nan 4.420 nan 0.000 0.263 32 P C -1.084 176.305 177.300 0.149 0.000 1.175 32 P CA 0.030 63.148 63.100 0.030 0.000 0.761 32 P CB 0.343 32.073 31.700 0.050 0.000 0.794 33 V N 0.271 120.221 119.914 0.061 0.000 2.667 33 V HA 0.472 4.588 4.120 -0.007 0.000 0.308 33 V C 0.081 176.161 176.094 -0.023 0.000 1.048 33 V CA -1.230 61.140 62.300 0.115 0.000 0.928 33 V CB 1.735 33.532 31.823 -0.042 0.000 1.004 33 V HN 0.304 nan 8.190 nan 0.000 0.444 34 K N 2.357 122.629 120.400 -0.213 0.000 2.379 34 K HA 0.638 4.954 4.320 -0.007 0.000 0.284 34 K C -0.121 176.296 176.600 -0.305 0.000 1.044 34 K CA 0.311 56.212 56.287 -0.645 0.000 0.974 34 K CB 0.675 32.645 32.500 -0.882 0.000 0.962 34 K HN 1.152 nan 8.250 nan 0.000 0.474 35 A N 4.051 126.612 122.820 -0.431 0.000 2.423 35 A HA 0.764 5.080 4.320 -0.007 0.000 0.304 35 A C -1.567 175.787 177.584 -0.384 0.000 1.104 35 A CA -0.770 51.209 52.037 -0.098 0.000 0.757 35 A CB 0.753 19.815 19.000 0.104 0.000 1.313 35 A HN 0.578 nan 8.150 nan 0.000 0.423 36 F N 0.438 120.391 119.950 0.006 0.000 2.539 36 F HA 0.467 4.990 4.527 -0.007 0.000 0.318 36 F C 0.299 175.812 175.800 -0.478 0.000 1.135 36 F CA -0.623 57.114 58.000 -0.439 0.000 0.915 36 F CB 2.338 40.885 39.000 -0.755 0.000 1.176 36 F HN 0.519 nan 8.300 nan 0.000 0.440 37 K N 4.695 124.656 120.400 -0.733 0.000 2.250 37 K HA 0.334 4.649 4.320 -0.007 0.000 0.280 37 K C 0.962 177.361 176.600 -0.336 0.000 1.098 37 K CA -0.125 55.540 56.287 -1.036 0.000 0.916 37 K CB 0.363 31.936 32.500 -1.545 0.000 1.209 37 K HN 0.881 nan 8.250 nan 0.000 0.461 38 I N -0.017 120.423 120.570 -0.216 0.000 3.030 38 I HA 0.140 4.306 4.170 -0.007 0.000 0.270 38 I C 0.283 176.291 176.117 -0.182 0.000 1.211 38 I CA 0.224 61.493 61.300 -0.052 0.000 1.479 38 I CB -0.021 37.928 38.000 -0.084 0.000 1.105 38 I HN 0.507 nan 8.210 nan 0.000 0.447 39 H N 0.589 119.417 119.070 -0.403 0.000 3.003 39 H HA 0.291 4.843 4.556 -0.007 0.000 0.327 39 H C -0.663 174.452 175.328 -0.355 0.000 1.353 39 H CA -0.816 54.942 56.048 -0.483 0.000 1.142 39 H CB 1.100 30.410 29.762 -0.753 0.000 1.864 39 H HN 0.117 nan 8.280 nan 0.000 0.529 40 N N 2.457 120.855 118.700 -0.505 0.000 2.223 40 N HA -0.137 4.599 4.740 -0.007 0.000 0.271 40 N C -0.364 175.150 175.510 0.006 0.000 1.315 40 N CA 0.894 53.815 53.050 -0.216 0.000 0.835 40 N CB 0.176 38.518 38.487 -0.240 0.000 1.066 40 N HN 0.588 nan 8.380 nan 0.000 0.486 41 K N 1.271 121.695 120.400 0.039 0.000 3.512 41 K HA -0.163 4.153 4.320 -0.007 0.000 0.309 41 K C -0.677 176.021 176.600 0.165 0.000 1.350 41 K CA 0.936 57.303 56.287 0.133 0.000 0.960 41 K CB -1.892 30.684 32.500 0.126 0.000 1.290 41 K HN 0.621 nan 8.250 nan 0.000 0.454 42 I N -0.448 120.168 120.570 0.077 0.000 2.499 42 I HA 0.427 4.593 4.170 -0.007 0.000 0.288 42 I C -0.555 175.545 176.117 -0.027 0.000 1.048 42 I CA -0.798 60.553 61.300 0.084 0.000 1.062 42 I CB 1.392 39.404 38.000 0.020 0.000 1.238 42 I HN -0.117 nan 8.210 nan 0.000 0.426 43 W N 4.704 126.000 121.300 -0.008 0.000 2.781 43 W HA 0.693 5.349 4.660 -0.006 0.000 0.345 43 W C -0.912 175.643 176.519 0.060 0.000 1.085 43 W CA -0.792 56.558 57.345 0.009 0.000 1.198 43 W CB 1.825 31.275 29.460 -0.016 0.000 1.423 43 W HN -0.009 nan 8.180 nan 0.000 0.532 44 V N 4.152 124.273 119.914 0.346 0.000 2.409 44 V HA 0.430 4.546 4.120 -0.007 0.000 0.291 44 V C -0.327 176.003 176.094 0.395 0.000 1.020 44 V CA -0.931 61.575 62.300 0.343 0.000 0.848 44 V CB 1.245 33.247 31.823 0.298 0.000 0.990 44 V HN 0.365 nan 8.190 nan 0.000 0.430 45 I N 7.008 127.777 120.570 0.332 0.000 2.347 45 I HA 0.322 4.487 4.170 -0.007 0.000 0.283 45 I C -2.167 174.049 176.117 0.166 0.000 1.058 45 I CA -1.800 59.659 61.300 0.265 0.000 1.202 45 I CB 1.910 40.025 38.000 0.192 0.000 1.386 45 I HN 0.433 nan 8.210 nan 0.000 0.475 46 P HA 0.172 nan 4.420 nan 0.000 0.226 46 P C -0.597 176.532 177.300 -0.285 0.000 1.783 46 P CA 0.233 63.150 63.100 -0.305 0.000 0.980 46 P CB 0.047 31.700 31.700 -0.078 0.000 1.967 47 E N 0.913 121.012 120.200 -0.169 0.000 2.367 47 E HA 0.349 4.695 4.350 -0.007 0.000 0.273 47 E C 0.023 176.600 176.600 -0.037 0.000 0.903 47 E CA -1.020 55.354 56.400 -0.044 0.000 0.764 47 E CB 1.782 31.609 29.700 0.212 0.000 1.252 47 E HN 0.080 nan 8.360 nan 0.000 0.446 48 R N 1.245 121.707 120.500 -0.063 0.000 2.570 48 R HA 0.049 4.385 4.340 -0.007 0.000 0.277 48 R C -0.127 176.166 176.300 -0.013 0.000 1.039 48 R CA -0.103 55.971 56.100 -0.044 0.000 1.065 48 R CB -0.051 30.202 30.300 -0.079 0.000 0.964 48 R HN 0.427 nan 8.270 nan 0.000 0.428 49 D N 1.737 122.160 120.400 0.039 0.000 2.435 49 D HA 0.004 4.640 4.640 -0.007 0.000 0.230 49 D C 0.404 176.624 176.300 -0.134 0.000 1.215 49 D CA -0.000 54.035 54.000 0.059 0.000 0.947 49 D CB 0.351 41.250 40.800 0.164 0.000 1.048 49 D HN 0.488 nan 8.370 nan 0.000 0.512 50 T N 0.131 114.373 114.554 -0.520 0.000 3.223 50 T HA 0.173 4.519 4.350 -0.007 0.000 0.259 50 T C 0.815 175.196 174.700 -0.532 0.000 1.015 50 T CA -0.297 61.492 62.100 -0.518 0.000 0.908 50 T CB -0.403 68.135 68.868 -0.550 0.000 1.054 50 T HN 0.180 nan 8.240 nan 0.000 0.567 51 F N 0.408 120.387 119.950 0.049 0.000 2.581 51 F HA 0.286 4.809 4.527 -0.007 0.000 0.278 51 F C 2.459 178.297 175.800 0.065 0.000 1.000 51 F CA -0.190 57.841 58.000 0.052 0.000 1.230 51 F CB -0.481 38.555 39.000 0.059 0.000 1.008 51 F HN 0.055 nan 8.300 nan 0.000 0.695 52 T N -0.165 114.534 114.554 0.241 0.000 2.951 52 T HA -0.073 4.272 4.350 -0.007 0.000 0.268 52 T C 0.630 175.389 174.700 0.098 0.000 1.073 52 T CA 1.029 63.199 62.100 0.117 0.000 1.134 52 T CB -0.362 68.441 68.868 -0.107 0.000 0.884 52 T HN -0.073 nan 8.240 nan 0.000 0.479 53 N N 0.469 119.217 118.700 0.079 0.000 2.354 53 N HA 0.289 5.025 4.740 -0.007 0.000 0.287 53 N C -2.340 173.209 175.510 0.065 0.000 1.016 53 N CA -2.300 50.789 53.050 0.067 0.000 0.871 53 N CB 2.256 40.764 38.487 0.034 0.000 1.299 53 N HN -0.209 nan 8.380 nan 0.000 0.482 54 P HA -0.077 nan 4.420 nan 0.000 0.215 54 P C 0.245 177.563 177.300 0.031 0.000 1.153 54 P CA 1.344 64.474 63.100 0.051 0.000 0.853 54 P CB 0.427 32.157 31.700 0.050 0.000 0.788 55 E N -0.650 119.568 120.200 0.029 0.000 2.478 55 E HA -0.079 4.267 4.350 -0.007 0.000 0.198 55 E C 0.228 176.836 176.600 0.014 0.000 1.046 55 E CA 0.577 56.988 56.400 0.020 0.000 0.870 55 E CB -0.235 29.477 29.700 0.021 0.000 0.818 55 E HN 0.464 nan 8.360 nan 0.000 0.527 56 E N -0.383 119.825 120.200 0.013 0.000 3.896 56 E HA 0.177 4.523 4.350 -0.007 0.000 0.217 56 E C 0.301 176.887 176.600 -0.024 0.000 1.150 56 E CA -0.272 56.131 56.400 0.005 0.000 1.338 56 E CB 1.163 30.874 29.700 0.017 0.000 1.242 56 E HN 0.155 nan 8.360 nan 0.000 0.435 57 G N 1.565 110.346 108.800 -0.031 0.000 3.233 57 G HA2 -0.042 3.914 3.960 -0.007 0.000 0.227 57 G HA3 -0.042 3.914 3.960 -0.007 0.000 0.227 57 G C 0.157 175.013 174.900 -0.073 0.000 1.175 57 G CA 0.020 45.080 45.100 -0.066 0.000 0.781 57 G HN 0.383 nan 8.290 nan 0.000 0.542 58 D N -0.992 119.378 120.400 -0.049 0.000 2.596 58 D HA 0.229 4.865 4.640 -0.007 0.000 0.262 58 D C 0.150 176.441 176.300 -0.014 0.000 1.210 58 D CA -0.728 53.248 54.000 -0.040 0.000 0.873 58 D CB 0.858 41.641 40.800 -0.029 0.000 1.408 58 D HN -0.030 nan 8.370 nan 0.000 0.441 59 L N 0.174 121.395 121.223 -0.004 0.000 2.857 59 L HA 0.230 4.565 4.340 -0.007 0.000 0.249 59 L C 0.081 176.983 176.870 0.053 0.000 1.172 59 L CA -0.474 54.387 54.840 0.035 0.000 0.980 59 L CB -0.275 41.796 42.059 0.021 0.000 1.299 59 L HN 0.119 nan 8.230 nan 0.000 0.535 60 N N 1.518 120.220 118.700 0.003 0.000 2.529 60 N HA 0.289 5.025 4.740 -0.007 0.000 0.278 60 N C -2.332 173.093 175.510 -0.141 0.000 1.146 60 N CA -1.392 51.626 53.050 -0.054 0.000 0.980 60 N CB 0.455 38.905 38.487 -0.062 0.000 1.124 60 N HN -0.129 nan 8.380 nan 0.000 0.458 61 P HA 0.259 nan 4.420 nan 0.000 0.271 61 P C -1.974 175.093 177.300 -0.388 0.000 1.216 61 P CA -0.662 61.983 63.100 -0.758 0.000 0.776 61 P CB -0.233 30.935 31.700 -0.887 0.000 0.881 71 S N 5.484 121.183 115.700 -0.001 0.000 2.645 71 S HA 0.761 5.226 4.470 -0.007 0.000 0.268 71 S C -1.815 172.783 174.600 -0.003 0.000 1.110 71 S CA -0.625 57.543 58.200 -0.053 0.000 0.823 71 S CB 1.637 64.814 63.200 -0.040 0.000 1.091 71 S HN 2.118 nan 8.310 nan 0.000 0.466 72 Y N 0.256 120.342 120.300 -0.356 0.000 2.442 72 Y HA 0.678 5.223 4.550 -0.007 0.000 0.330 72 Y C -2.389 173.214 175.900 -0.495 0.000 1.100 72 Y CA -0.939 56.980 58.100 -0.301 0.000 1.034 72 Y CB 1.353 39.630 38.460 -0.305 0.000 1.285 72 Y HN 0.843 nan 8.280 nan 0.000 0.440 73 Y N 3.997 123.842 120.300 -0.759 0.000 2.409 73 Y HA 0.547 5.093 4.550 -0.007 0.000 0.343 73 Y C -0.816 174.689 175.900 -0.658 0.000 0.973 73 Y CA -0.882 56.904 58.100 -0.523 0.000 1.064 73 Y CB 2.090 40.394 38.460 -0.260 0.000 1.207 73 Y HN 0.562 nan 8.280 nan 0.000 0.452 74 D N 0.448 120.714 120.400 -0.224 0.000 2.300 74 D HA 0.074 4.709 4.640 -0.007 0.000 0.218 74 D C 0.066 176.395 176.300 0.048 0.000 1.326 74 D CA -0.224 53.726 54.000 -0.082 0.000 0.942 74 D CB 0.895 41.669 40.800 -0.044 0.000 1.495 74 D HN 0.419 nan 8.370 nan 0.000 0.545 75 S N 1.216 116.943 115.700 0.045 0.000 2.555 75 S HA -0.055 4.411 4.470 -0.007 0.000 0.230 75 S C 1.422 176.054 174.600 0.052 0.000 0.978 75 S CA 0.801 59.030 58.200 0.049 0.000 0.934 75 S CB 0.026 63.241 63.200 0.026 0.000 0.766 75 S HN 0.363 nan 8.310 nan 0.000 0.533 76 T N 0.910 115.510 114.554 0.077 0.000 3.067 76 T HA 0.136 4.482 4.350 -0.007 0.000 0.257 76 T C 0.140 174.914 174.700 0.124 0.000 1.105 76 T CA -0.032 62.117 62.100 0.082 0.000 1.104 76 T CB -0.398 68.521 68.868 0.086 0.000 0.925 76 T HN 0.620 nan 8.240 nan 0.000 0.498 77 Y N 2.540 122.887 120.300 0.077 0.000 2.632 77 Y HA 0.312 4.857 4.550 -0.007 0.000 0.329 77 Y C 0.334 176.280 175.900 0.077 0.000 1.174 77 Y CA -1.602 56.571 58.100 0.122 0.000 1.469 77 Y CB 0.001 38.594 38.460 0.222 0.000 1.242 77 Y HN 0.038 nan 8.280 nan 0.000 0.540 78 L N 5.000 125.903 121.223 -0.534 0.000 3.471 78 L HA -0.218 4.117 4.340 -0.007 0.000 0.454 78 L C 0.346 177.043 176.870 -0.289 0.000 1.286 78 L CA 1.419 55.902 54.840 -0.595 0.000 0.872 78 L CB -1.909 39.591 42.059 -0.932 0.000 1.842 78 L HN 0.800 nan 8.230 nan 0.000 0.801 79 S N -3.323 112.284 115.700 -0.156 0.000 2.780 79 S HA 0.504 4.969 4.470 -0.007 0.000 0.248 79 S C 0.531 175.093 174.600 -0.062 0.000 1.036 79 S CA 0.298 58.445 58.200 -0.089 0.000 1.061 79 S CB 0.605 63.780 63.200 -0.043 0.000 1.037 79 S HN 0.856 nan 8.310 nan 0.000 0.584 80 T N -1.396 113.110 114.554 -0.081 0.000 2.907 80 T HA 0.519 4.865 4.350 -0.007 0.000 0.292 80 T C -0.107 174.516 174.700 -0.129 0.000 1.043 80 T CA -0.500 61.564 62.100 -0.059 0.000 1.003 80 T CB 1.567 70.423 68.868 -0.020 0.000 1.084 80 T HN -0.200 nan 8.240 nan 0.000 0.483 81 D N 1.135 121.476 120.400 -0.099 0.000 2.228 81 D HA -0.110 4.525 4.640 -0.007 0.000 0.203 81 D C 1.605 177.830 176.300 -0.126 0.000 0.988 81 D CA 1.168 55.079 54.000 -0.149 0.000 0.864 81 D CB -0.071 40.769 40.800 0.066 0.000 0.928 81 D HN 0.494 nan 8.370 nan 0.000 0.469 82 N N 0.459 119.128 118.700 -0.052 0.000 2.207 82 N HA -0.070 4.666 4.740 -0.007 0.000 0.182 82 N C 1.579 177.074 175.510 -0.025 0.000 1.020 82 N CA 0.567 53.608 53.050 -0.015 0.000 0.858 82 N CB -0.067 38.426 38.487 0.010 0.000 0.991 82 N HN 0.377 nan 8.380 nan 0.000 0.427 83 E N 0.810 120.984 120.200 -0.043 0.000 2.077 83 E HA -0.119 4.226 4.350 -0.007 0.000 0.193 83 E C 1.674 178.247 176.600 -0.044 0.000 0.989 83 E CA 0.969 57.358 56.400 -0.017 0.000 0.800 83 E CB 0.018 29.698 29.700 -0.032 0.000 0.746 83 E HN 0.361 nan 8.360 nan 0.000 0.452 84 K N 0.660 120.939 120.400 -0.202 0.000 2.097 84 K HA -0.152 4.163 4.320 -0.007 0.000 0.205 84 K C 1.900 178.420 176.600 -0.134 0.000 1.050 84 K CA 1.364 57.471 56.287 -0.300 0.000 0.938 84 K CB -0.106 31.910 32.500 -0.807 0.000 0.718 84 K HN 0.028 nan 8.250 nan 0.000 0.442 85 D N 1.135 121.475 120.400 -0.100 0.000 2.104 85 D HA -0.195 4.441 4.640 -0.007 0.000 0.194 85 D C 1.754 178.079 176.300 0.041 0.000 0.994 85 D CA 1.230 55.251 54.000 0.035 0.000 0.830 85 D CB -0.070 40.770 40.800 0.066 0.000 0.959 85 D HN 0.122 nan 8.370 nan 0.000 0.452 86 N N -1.421 117.303 118.700 0.040 0.000 2.166 86 N HA -0.213 4.523 4.740 -0.007 0.000 0.186 86 N C 1.844 177.399 175.510 0.074 0.000 1.019 86 N CA 0.733 53.811 53.050 0.047 0.000 0.856 86 N CB -0.159 38.353 38.487 0.041 0.000 0.993 86 N HN 0.316 nan 8.380 nan 0.000 0.426 87 Y N 1.440 121.732 120.300 -0.013 0.000 2.114 87 Y HA -0.219 4.327 4.550 -0.007 0.000 0.284 87 Y C 2.396 178.310 175.900 0.024 0.000 1.143 87 Y CA 1.277 59.389 58.100 0.020 0.000 1.135 87 Y CB -0.539 37.927 38.460 0.010 0.000 0.980 87 Y HN 0.028 nan 8.280 nan 0.000 0.499 88 L N 1.124 122.480 121.223 0.222 0.000 2.042 88 L HA -0.234 4.102 4.340 -0.007 0.000 0.210 88 L C 2.057 178.944 176.870 0.029 0.000 1.076 88 L CA 2.022 56.914 54.840 0.088 0.000 0.749 88 L CB -0.664 41.330 42.059 -0.109 0.000 0.893 88 L HN 0.181 nan 8.230 nan 0.000 0.432 89 K N -1.100 119.313 120.400 0.022 0.000 2.217 89 K HA 0.019 4.334 4.320 -0.007 0.000 0.202 89 K C 1.969 178.567 176.600 -0.005 0.000 1.051 89 K CA 0.821 57.120 56.287 0.021 0.000 0.952 89 K CB -0.436 32.077 32.500 0.021 0.000 0.736 89 K HN 0.528 nan 8.250 nan 0.000 0.453 90 G N 0.793 109.562 108.800 -0.052 0.000 2.394 90 G HA2 -0.166 3.789 3.960 -0.007 0.000 0.215 90 G HA3 -0.166 3.789 3.960 -0.007 0.000 0.215 90 G C 1.533 176.389 174.900 -0.074 0.000 1.165 90 G CA 0.351 45.390 45.100 -0.101 0.000 0.784 90 G HN 0.058 nan 8.290 nan 0.000 0.535 91 V N 0.927 120.797 119.914 -0.073 0.000 2.358 91 V HA -0.148 3.967 4.120 -0.007 0.000 0.246 91 V C 3.131 179.352 176.094 0.212 0.000 1.047 91 V CA 2.235 64.561 62.300 0.044 0.000 1.035 91 V CB -0.803 31.050 31.823 0.049 0.000 0.658 91 V HN 0.355 nan 8.190 nan 0.000 0.452 92 T N -0.318 114.336 114.554 0.167 0.000 2.665 92 T HA -0.317 4.029 4.350 -0.007 0.000 0.268 92 T C 1.977 176.774 174.700 0.160 0.000 1.035 92 T CA 2.211 64.420 62.100 0.181 0.000 1.151 92 T CB -0.228 68.709 68.868 0.114 0.000 0.862 92 T HN 0.426 nan 8.240 nan 0.000 0.438 93 K N 0.396 120.849 120.400 0.087 0.000 2.097 93 K HA 0.032 4.348 4.320 -0.007 0.000 0.205 93 K C 2.192 178.831 176.600 0.064 0.000 1.050 93 K CA 0.927 57.255 56.287 0.069 0.000 0.938 93 K CB -0.218 32.305 32.500 0.039 0.000 0.718 93 K HN 0.292 nan 8.250 nan 0.000 0.442 94 L N -0.323 120.912 121.223 0.019 0.000 2.056 94 L HA -0.124 4.212 4.340 -0.007 0.000 0.207 94 L C 2.140 178.959 176.870 -0.085 0.000 1.078 94 L CA 0.985 55.788 54.840 -0.063 0.000 0.749 94 L CB -0.453 41.513 42.059 -0.156 0.000 0.901 94 L HN 0.112 nan 8.230 nan 0.000 0.433 95 F N 0.577 120.488 119.950 -0.065 0.000 2.095 95 F HA -0.217 4.305 4.527 -0.008 0.000 0.298 95 F C 2.736 178.502 175.800 -0.056 0.000 1.104 95 F CA 1.388 59.329 58.000 -0.098 0.000 1.232 95 F CB -0.254 38.722 39.000 -0.039 0.000 0.987 95 F HN 0.047 nan 8.300 nan 0.000 0.475 96 E N -0.058 120.263 120.200 0.202 0.000 2.110 96 E HA -0.229 4.117 4.350 -0.007 0.000 0.193 96 E C 2.265 178.908 176.600 0.071 0.000 0.988 96 E CA 0.987 57.476 56.400 0.148 0.000 0.804 96 E CB -0.456 29.313 29.700 0.116 0.000 0.745 96 E HN 0.376 nan 8.360 nan 0.000 0.458 97 R N 0.654 121.171 120.500 0.028 0.000 2.075 97 R HA -0.045 4.291 4.340 -0.007 0.000 0.232 97 R C 2.418 178.787 176.300 0.116 0.000 1.126 97 R CA 1.021 57.112 56.100 -0.016 0.000 0.963 97 R CB -0.247 30.021 30.300 -0.054 0.000 0.858 97 R HN 0.106 nan 8.270 nan 0.000 0.435 98 I N -0.399 120.241 120.570 0.117 0.000 2.315 98 I HA -0.246 3.920 4.170 -0.007 0.000 0.248 98 I C 1.711 177.875 176.117 0.078 0.000 1.117 98 I CA 1.010 62.416 61.300 0.176 0.000 1.404 98 I CB -0.165 37.804 38.000 -0.052 0.000 1.071 98 I HN 0.255 nan 8.210 nan 0.000 0.419 99 Y N 1.032 121.280 120.300 -0.086 0.000 2.583 99 Y HA -0.120 4.426 4.550 -0.006 0.000 0.293 99 Y C 2.610 178.474 175.900 -0.060 0.000 1.157 99 Y CA 0.833 58.866 58.100 -0.111 0.000 1.315 99 Y CB -0.008 38.386 38.460 -0.109 0.000 1.021 99 Y HN 0.176 nan 8.280 nan 0.000 0.536 100 S N -1.329 114.351 115.700 -0.033 0.000 2.527 100 S HA -0.003 4.463 4.470 -0.007 0.000 0.222 100 S C 0.894 175.443 174.600 -0.085 0.000 0.985 100 S CA 0.283 58.398 58.200 -0.141 0.000 0.921 100 S CB -0.963 61.961 63.200 -0.460 0.000 0.772 100 S HN 0.374 nan 8.310 nan 0.000 0.529 101 T N -1.407 113.091 114.554 -0.093 0.000 2.929 101 T HA 0.436 4.781 4.350 -0.007 0.000 0.284 101 T C 0.416 174.963 174.700 -0.256 0.000 1.014 101 T CA -0.496 61.538 62.100 -0.110 0.000 1.051 101 T CB 1.553 70.295 68.868 -0.210 0.000 1.028 101 T HN -0.046 nan 8.240 nan 0.000 0.485 102 D N 0.282 120.561 120.400 -0.202 0.000 2.117 102 D HA -0.103 4.533 4.640 -0.007 0.000 0.197 102 D C 1.796 177.773 176.300 -0.538 0.000 0.987 102 D CA 0.838 54.669 54.000 -0.281 0.000 0.829 102 D CB -0.255 40.507 40.800 -0.064 0.000 0.961 102 D HN 0.460 nan 8.370 nan 0.000 0.460 103 L N 0.026 120.612 121.223 -1.061 0.000 2.127 103 L HA 0.014 4.349 4.340 -0.007 0.000 0.211 103 L C 2.184 178.617 176.870 -0.728 0.000 1.089 103 L CA 2.078 56.236 54.840 -1.138 0.000 0.757 103 L CB -0.807 40.097 42.059 -1.925 0.000 0.899 103 L HN 0.146 nan 8.230 nan 0.000 0.434 104 G N -1.316 107.178 108.800 -0.510 0.000 2.403 104 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.216 104 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.216 104 G C 1.712 176.460 174.900 -0.253 0.000 1.154 104 G CA 0.415 45.408 45.100 -0.178 0.000 0.784 104 G HN 0.353 nan 8.290 nan 0.000 0.538 105 R N -0.416 119.858 120.500 -0.377 0.000 2.092 105 R HA 0.093 4.428 4.340 -0.007 0.000 0.231 105 R C 2.667 178.850 176.300 -0.195 0.000 1.119 105 R CA 1.115 56.989 56.100 -0.377 0.000 0.970 105 R CB -0.385 29.576 30.300 -0.565 0.000 0.864 105 R HN 0.337 nan 8.270 nan 0.000 0.440 106 M N 0.443 119.904 119.600 -0.232 0.000 2.082 106 M HA -0.217 4.258 4.480 -0.007 0.000 0.258 106 M C 2.317 178.492 176.300 -0.208 0.000 1.071 106 M CA 1.625 56.846 55.300 -0.132 0.000 1.103 106 M CB -0.452 32.105 32.600 -0.072 0.000 1.307 106 M HN 0.120 nan 8.290 nan 0.000 0.409 107 L N 0.366 121.243 121.223 -0.577 0.000 2.046 107 L HA -0.156 4.180 4.340 -0.007 0.000 0.208 107 L C 2.032 178.736 176.870 -0.277 0.000 1.077 107 L CA 1.832 56.206 54.840 -0.777 0.000 0.747 107 L CB -0.463 41.116 42.059 -0.801 0.000 0.896 107 L HN 0.270 nan 8.230 nan 0.000 0.432 108 L N -1.506 119.614 121.223 -0.172 0.000 2.179 108 L HA -0.116 4.219 4.340 -0.007 0.000 0.208 108 L C 2.273 179.195 176.870 0.087 0.000 1.096 108 L CA 1.262 56.062 54.840 -0.067 0.000 0.779 108 L CB -0.847 41.076 42.059 -0.227 0.000 0.922 108 L HN 0.258 nan 8.230 nan 0.000 0.443 109 T N -1.001 113.620 114.554 0.111 0.000 2.708 109 T HA -0.171 4.175 4.350 -0.007 0.000 0.266 109 T C 2.144 176.928 174.700 0.139 0.000 1.037 109 T CA 1.624 63.813 62.100 0.149 0.000 1.146 109 T CB -0.200 68.744 68.868 0.127 0.000 0.865 109 T HN 0.236 nan 8.240 nan 0.000 0.435 110 S N 1.271 117.045 115.700 0.123 0.000 2.372 110 S HA -0.098 4.367 4.470 -0.007 0.000 0.227 110 S C 2.036 176.805 174.600 0.282 0.000 1.044 110 S CA 1.195 59.508 58.200 0.188 0.000 1.050 110 S CB -0.519 62.795 63.200 0.189 0.000 0.901 110 S HN 0.395 nan 8.310 nan 0.000 0.447 111 I N 0.898 121.588 120.570 0.199 0.000 2.163 111 I HA -0.142 4.024 4.170 -0.007 0.000 0.240 111 I C 2.167 178.388 176.117 0.173 0.000 1.081 111 I CA 0.914 62.335 61.300 0.202 0.000 1.353 111 I CB -0.383 37.693 38.000 0.128 0.000 1.054 111 I HN 0.132 nan 8.210 nan 0.000 0.407 112 V N 0.700 120.715 119.914 0.169 0.000 2.490 112 V HA -0.236 3.880 4.120 -0.007 0.000 0.250 112 V C 2.463 178.621 176.094 0.106 0.000 1.061 112 V CA 1.563 63.958 62.300 0.157 0.000 1.064 112 V CB -0.827 31.118 31.823 0.203 0.000 0.670 112 V HN 0.365 nan 8.190 nan 0.000 0.461 113 R N 0.637 121.203 120.500 0.111 0.000 2.235 113 R HA 0.029 4.365 4.340 -0.007 0.000 0.213 113 R C 1.670 177.948 176.300 -0.037 0.000 1.059 113 R CA 0.884 57.016 56.100 0.054 0.000 0.997 113 R CB -0.678 29.685 30.300 0.106 0.000 0.884 113 R HN 0.525 nan 8.270 nan 0.000 0.462 114 G N 1.303 110.072 108.800 -0.053 0.000 3.717 114 G HA2 0.248 4.204 3.960 -0.007 0.000 0.258 114 G HA3 0.248 4.204 3.960 -0.007 0.000 0.258 114 G C 0.103 174.862 174.900 -0.234 0.000 1.088 114 G CA -0.476 44.366 45.100 -0.431 0.000 1.737 114 G HN 0.082 nan 8.290 nan 0.000 0.648 115 I N 1.482 121.988 120.570 -0.106 0.000 2.683 115 I HA 0.065 4.230 4.170 -0.007 0.000 0.286 115 I C -1.755 174.483 176.117 0.202 0.000 1.175 115 I CA -1.424 59.910 61.300 0.058 0.000 1.429 115 I CB 1.043 39.053 38.000 0.017 0.000 1.371 115 I HN 0.128 nan 8.210 nan 0.000 0.569 116 P HA -0.096 nan 4.420 nan 0.000 0.265 116 P C -0.403 177.146 177.300 0.414 0.000 1.193 116 P CA -0.083 63.179 63.100 0.270 0.000 0.765 116 P CB 0.262 32.094 31.700 0.221 0.000 0.823 117 F N 3.332 123.313 119.950 0.052 0.000 2.578 117 F HA 0.087 4.610 4.527 -0.007 0.000 0.376 117 F C -0.013 175.736 175.800 -0.085 0.000 1.085 117 F CA -0.430 57.360 58.000 -0.349 0.000 1.260 117 F CB 0.060 38.608 39.000 -0.753 0.000 1.095 117 F HN 0.341 nan 8.300 nan 0.000 0.573 118 W N 5.988 126.767 121.300 -0.870 0.000 1.534 118 W HA 0.278 4.934 4.660 -0.007 0.000 0.520 118 W C 1.026 176.932 176.519 -1.021 0.000 0.682 118 W CA -0.258 56.666 57.345 -0.701 0.000 2.176 118 W CB -0.183 29.025 29.460 -0.421 0.000 1.620 118 W HN 0.676 nan 8.180 nan 0.000 0.206 119 G N 0.168 108.643 108.800 -0.543 0.000 3.936 119 G HA2 0.248 4.204 3.960 -0.007 0.000 0.296 119 G HA3 0.248 4.204 3.960 -0.007 0.000 0.296 119 G C 1.231 176.122 174.900 -0.015 0.000 1.121 119 G CA 0.045 45.001 45.100 -0.239 0.000 0.899 119 G HN 0.492 nan 8.290 nan 0.000 0.542 120 G N 0.148 108.907 108.800 -0.070 0.000 2.650 120 G HA2 0.111 4.067 3.960 -0.007 0.000 0.214 120 G HA3 0.111 4.067 3.960 -0.007 0.000 0.214 120 G C 0.912 175.834 174.900 0.037 0.000 1.136 120 G CA 0.683 45.780 45.100 -0.005 0.000 0.789 120 G HN 0.520 nan 8.290 nan 0.000 0.536 121 S N -0.213 115.501 115.700 0.024 0.000 2.562 121 S HA 0.353 4.818 4.470 -0.007 0.000 0.275 121 S C 1.761 176.399 174.600 0.062 0.000 1.281 121 S CA 0.311 58.535 58.200 0.041 0.000 1.045 121 S CB 1.276 64.498 63.200 0.035 0.000 0.962 121 S HN 0.266 nan 8.310 nan 0.000 0.503 122 T N 2.254 116.843 114.554 0.059 0.000 3.067 122 T HA 0.207 4.553 4.350 -0.007 0.000 0.261 122 T C 0.734 175.465 174.700 0.052 0.000 1.110 122 T CA 0.078 62.214 62.100 0.061 0.000 1.113 122 T CB -0.286 68.615 68.868 0.055 0.000 0.917 122 T HN 0.469 nan 8.240 nan 0.000 0.499 123 I N 4.344 124.942 120.570 0.046 0.000 2.474 123 I HA 0.199 4.365 4.170 -0.007 0.000 0.287 123 I C 1.028 177.174 176.117 0.048 0.000 1.048 123 I CA -1.577 59.749 61.300 0.042 0.000 1.383 123 I CB 0.850 38.871 38.000 0.036 0.000 1.412 123 I HN 0.282 nan 8.210 nan 0.000 0.531 124 D N 2.393 122.821 120.400 0.046 0.000 2.340 124 D HA -0.099 4.537 4.640 -0.007 0.000 0.220 124 D C 1.112 177.441 176.300 0.048 0.000 1.039 124 D CA 0.490 54.522 54.000 0.054 0.000 0.866 124 D CB -0.046 40.785 40.800 0.052 0.000 0.913 124 D HN 0.638 nan 8.370 nan 0.000 0.523 125 T N -2.775 111.802 114.554 0.039 0.000 3.092 125 T HA 0.151 4.496 4.350 -0.007 0.000 0.258 125 T C 0.345 175.066 174.700 0.035 0.000 1.031 125 T CA -0.548 61.572 62.100 0.032 0.000 0.925 125 T CB 0.371 69.253 68.868 0.023 0.000 1.036 125 T HN 0.122 nan 8.240 nan 0.000 0.544 126 E N 0.902 121.127 120.200 0.043 0.000 2.256 126 E HA 0.514 4.860 4.350 -0.007 0.000 0.268 126 E C -1.427 175.208 176.600 0.059 0.000 0.877 126 E CA -0.840 55.591 56.400 0.051 0.000 0.757 126 E CB 1.669 31.399 29.700 0.049 0.000 1.183 126 E HN 0.289 nan 8.360 nan 0.000 0.418 127 L N 4.330 125.606 121.223 0.089 0.000 2.282 127 L HA 0.520 4.856 4.340 -0.007 0.000 0.288 127 L C -0.198 176.865 176.870 0.320 0.000 1.033 127 L CA -0.445 54.478 54.840 0.139 0.000 0.807 127 L CB 1.364 43.484 42.059 0.101 0.000 1.209 127 L HN 0.429 nan 8.230 nan 0.000 0.423 128 K N 2.498 123.037 120.400 0.232 0.000 2.498 128 K HA 0.405 4.721 4.320 -0.007 0.000 0.254 128 K C -1.183 175.170 176.600 -0.412 0.000 0.933 128 K CA -0.638 55.652 56.287 0.005 0.000 0.806 128 K CB 3.032 35.504 32.500 -0.046 0.000 1.301 128 K HN 0.273 nan 8.250 nan 0.000 0.432 129 V N 4.666 123.907 119.914 -1.121 0.000 2.963 129 V HA 0.170 4.286 4.120 -0.007 0.000 0.306 129 V C -0.003 175.796 176.094 -0.492 0.000 1.077 129 V CA 0.094 61.648 62.300 -1.243 0.000 1.124 129 V CB 0.555 31.601 31.823 -1.295 0.000 0.987 129 V HN 0.599 nan 8.190 nan 0.000 0.487 130 I N 5.692 126.073 120.570 -0.315 0.000 2.331 130 I HA 0.259 4.425 4.170 -0.007 0.000 0.292 130 I C 1.390 177.458 176.117 -0.082 0.000 0.998 130 I CA -0.334 60.907 61.300 -0.099 0.000 1.267 130 I CB 1.418 39.436 38.000 0.031 0.000 1.386 130 I HN 0.845 nan 8.210 nan 0.000 0.476 131 D N 3.470 123.834 120.400 -0.060 0.000 2.158 131 D HA -0.245 4.391 4.640 -0.007 0.000 0.197 131 D C 1.466 177.738 176.300 -0.048 0.000 0.995 131 D CA 2.079 56.037 54.000 -0.069 0.000 0.846 131 D CB -0.297 40.465 40.800 -0.064 0.000 0.941 131 D HN 0.645 nan 8.370 nan 0.000 0.456 132 T N -2.033 112.520 114.554 -0.002 0.000 3.113 132 T HA -0.022 4.324 4.350 -0.007 0.000 0.263 132 T C 1.083 175.866 174.700 0.139 0.000 1.143 132 T CA 0.196 62.311 62.100 0.025 0.000 1.090 132 T CB -0.246 68.667 68.868 0.075 0.000 0.922 132 T HN -0.022 nan 8.240 nan 0.000 0.521 133 N N 0.700 119.459 118.700 0.099 0.000 2.322 133 N HA 0.257 4.993 4.740 -0.007 0.000 0.216 133 N C -0.571 174.979 175.510 0.067 0.000 1.144 133 N CA -0.170 52.951 53.050 0.118 0.000 0.830 133 N CB -0.211 38.336 38.487 0.099 0.000 1.034 133 N HN 0.464 nan 8.380 nan 0.000 0.484 134 C N 0.187 119.505 119.300 0.030 0.000 3.080 134 C HA 0.682 5.138 4.460 -0.007 0.000 0.307 134 C C 0.074 175.025 174.990 -0.065 0.000 1.311 134 C CA -1.236 57.766 59.018 -0.026 0.000 1.533 134 C CB 1.531 29.232 27.740 -0.065 0.000 1.970 134 C HN 0.305 nan 8.230 nan 0.000 0.467 135 I N -0.098 120.382 120.570 -0.150 0.000 2.785 135 I HA 0.586 4.751 4.170 -0.007 0.000 0.302 135 I C -0.993 174.944 176.117 -0.299 0.000 1.069 135 I CA -0.446 60.707 61.300 -0.246 0.000 1.045 135 I CB 1.596 39.367 38.000 -0.381 0.000 1.236 135 I HN 0.474 nan 8.210 nan 0.000 0.429 136 N N 3.617 122.088 118.700 -0.381 0.000 2.457 136 N HA 0.343 5.079 4.740 -0.007 0.000 0.250 136 N C -0.879 174.385 175.510 -0.410 0.000 0.982 136 N CA -0.322 52.438 53.050 -0.483 0.000 0.941 136 N CB 2.349 40.282 38.487 -0.922 0.000 1.120 136 N HN 0.395 nan 8.380 nan 0.000 0.505 137 V N 4.259 124.003 119.914 -0.282 0.000 2.385 137 V HA 0.239 4.355 4.120 -0.007 0.000 0.269 137 V C 0.603 176.643 176.094 -0.090 0.000 1.043 137 V CA -0.731 61.445 62.300 -0.207 0.000 0.906 137 V CB 0.860 32.602 31.823 -0.135 0.000 0.995 137 V HN 0.432 nan 8.190 nan 0.000 0.467 138 I N 5.014 125.555 120.570 -0.049 0.000 2.496 138 I HA 0.220 4.386 4.170 -0.007 0.000 0.285 138 I C 0.516 176.663 176.117 0.050 0.000 1.080 138 I CA -0.165 61.161 61.300 0.044 0.000 1.404 138 I CB 0.686 38.727 38.000 0.070 0.000 1.403 138 I HN 0.570 nan 8.210 nan 0.000 0.539 139 Q N 7.926 127.761 119.800 0.059 0.000 2.259 139 Q HA 0.282 4.617 4.340 -0.007 0.000 0.246 139 Q C -1.541 174.482 176.000 0.038 0.000 0.920 139 Q CA -1.926 53.904 55.803 0.044 0.000 0.895 139 Q CB 0.633 29.395 28.738 0.041 0.000 1.220 139 Q HN 0.287 nan 8.270 nan 0.000 0.439 140 P HA -0.159 nan 4.420 nan 0.000 0.225 140 P C -0.216 177.094 177.300 0.017 0.000 1.141 140 P CA 1.236 64.352 63.100 0.026 0.000 0.774 140 P CB 0.199 31.913 31.700 0.022 0.000 0.760 141 D N -3.166 117.244 120.400 0.015 0.000 2.670 141 D HA 0.276 4.912 4.640 -0.007 0.000 0.255 141 D C 1.289 177.592 176.300 0.004 0.000 1.286 141 D CA -0.254 53.750 54.000 0.007 0.000 0.830 141 D CB -0.542 40.261 40.800 0.005 0.000 1.065 141 D HN 0.111 nan 8.370 nan 0.000 0.486 142 G N 0.121 108.926 108.800 0.009 0.000 2.253 142 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.251 142 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.251 142 G C 0.394 175.304 174.900 0.017 0.000 0.998 142 G CA 0.320 45.422 45.100 0.003 0.000 0.621 142 G HN 0.796 nan 8.290 nan 0.000 0.524 143 S N 0.390 116.108 115.700 0.029 0.000 2.593 143 S HA 0.757 5.223 4.470 -0.007 0.000 0.297 143 S C 0.051 174.745 174.600 0.156 0.000 1.112 143 S CA -1.109 57.117 58.200 0.042 0.000 1.043 143 S CB 1.815 65.014 63.200 -0.000 0.000 1.054 143 S HN 0.362 nan 8.310 nan 0.000 0.516 144 Y N 1.379 121.661 120.300 -0.031 0.000 2.641 144 Y HA 0.262 4.808 4.550 -0.007 0.000 0.351 144 Y C 1.165 177.047 175.900 -0.030 0.000 1.269 144 Y CA -0.058 58.020 58.100 -0.037 0.000 1.485 144 Y CB 0.243 38.678 38.460 -0.042 0.000 1.364 144 Y HN 0.798 nan 8.280 nan 0.000 0.651 145 R N 0.791 121.353 120.500 0.104 0.000 2.523 145 R HA 0.352 4.688 4.340 -0.007 0.000 0.278 145 R C -1.344 174.948 176.300 -0.013 0.000 1.150 145 R CA -0.366 55.766 56.100 0.053 0.000 0.987 145 R CB 1.264 31.587 30.300 0.040 0.000 1.232 145 R HN 0.666 nan 8.270 nan 0.000 0.424 146 S N 2.681 118.379 115.700 -0.004 0.000 2.505 146 S HA 0.149 4.614 4.470 -0.007 0.000 0.276 146 S C -0.543 174.043 174.600 -0.022 0.000 1.274 146 S CA -0.165 58.007 58.200 -0.046 0.000 1.053 146 S CB 0.788 63.970 63.200 -0.030 0.000 0.919 146 S HN 0.645 nan 8.310 nan 0.000 0.490 147 E N 3.465 123.637 120.200 -0.048 0.000 2.224 147 E HA 0.241 4.587 4.350 -0.007 0.000 0.265 147 E C -0.879 175.728 176.600 0.012 0.000 0.878 147 E CA -0.567 55.838 56.400 0.007 0.000 0.759 147 E CB 1.164 30.878 29.700 0.025 0.000 1.164 147 E HN 0.721 nan 8.360 nan 0.000 0.414 148 E N 3.625 123.868 120.200 0.072 0.000 2.354 148 E HA 0.343 4.689 4.350 -0.007 0.000 0.269 148 E C -0.238 176.437 176.600 0.126 0.000 1.036 148 E CA -0.095 56.361 56.400 0.094 0.000 0.876 148 E CB 0.914 30.707 29.700 0.155 0.000 1.009 148 E HN 0.357 nan 8.360 nan 0.000 0.416 149 L N -0.149 121.142 121.223 0.113 0.000 2.600 149 L HA 0.545 4.881 4.340 -0.007 0.000 0.257 149 L C -0.487 176.453 176.870 0.117 0.000 1.048 149 L CA -0.967 53.959 54.840 0.143 0.000 0.869 149 L CB 1.724 43.874 42.059 0.151 0.000 1.482 149 L HN 0.157 nan 8.230 nan 0.000 0.408 150 N N 0.149 118.922 118.700 0.122 0.000 2.510 150 N HA 0.377 5.113 4.740 -0.007 0.000 0.186 150 N C -0.756 174.798 175.510 0.073 0.000 1.051 150 N CA 0.475 53.587 53.050 0.103 0.000 0.877 150 N CB 0.624 39.178 38.487 0.112 0.000 1.183 150 N HN 0.511 nan 8.380 nan 0.000 0.443 151 L N 0.515 121.780 121.223 0.070 0.000 2.455 151 L HA 0.586 4.922 4.340 -0.007 0.000 0.264 151 L C -1.629 175.249 176.870 0.012 0.000 0.968 151 L CA -0.803 54.060 54.840 0.040 0.000 0.827 151 L CB 2.141 44.269 42.059 0.116 0.000 1.317 151 L HN -0.265 nan 8.230 nan 0.000 0.407 152 V N 5.465 125.309 119.914 -0.116 0.000 2.588 152 V HA 0.568 4.684 4.120 -0.007 0.000 0.304 152 V C -0.510 175.635 176.094 0.086 0.000 1.042 152 V CA -0.604 61.660 62.300 -0.061 0.000 0.877 152 V CB 1.987 33.601 31.823 -0.348 0.000 0.996 152 V HN 0.490 nan 8.190 nan 0.000 0.425 153 I N 5.766 126.463 120.570 0.211 0.000 2.354 153 I HA 0.549 4.714 4.170 -0.007 0.000 0.292 153 I C -0.169 176.155 176.117 0.345 0.000 0.989 153 I CA -0.186 61.283 61.300 0.282 0.000 1.188 153 I CB 1.411 39.609 38.000 0.330 0.000 1.342 153 I HN 0.526 nan 8.210 nan 0.000 0.457 154 I N 3.108 123.893 120.570 0.359 0.000 2.969 154 I HA 0.635 4.801 4.170 -0.007 0.000 0.307 154 I C 0.448 176.766 176.117 0.334 0.000 1.149 154 I CA -0.599 60.901 61.300 0.334 0.000 1.008 154 I CB 2.485 40.685 38.000 0.334 0.000 1.232 154 I HN 0.632 nan 8.210 nan 0.000 0.435 155 G N 3.924 112.835 108.800 0.185 0.000 2.606 155 G HA2 0.390 4.346 3.960 -0.007 0.000 0.252 155 G HA3 0.390 4.346 3.960 -0.007 0.000 0.252 155 G C -2.699 172.326 174.900 0.209 0.000 1.206 155 G CA -0.787 44.412 45.100 0.165 0.000 0.861 155 G HN 0.395 nan 8.290 nan 0.000 0.561 156 P HA 0.150 nan 4.420 nan 0.000 0.274 156 P C 0.436 177.827 177.300 0.152 0.000 1.246 156 P CA -0.316 62.931 63.100 0.245 0.000 0.795 156 P CB 1.632 33.527 31.700 0.324 0.000 1.006 157 S N 0.538 116.310 115.700 0.120 0.000 2.121 157 S HA 0.275 4.741 4.470 -0.007 0.000 0.211 157 S C 1.846 176.478 174.600 0.054 0.000 1.316 157 S CA 0.540 58.778 58.200 0.064 0.000 1.061 157 S CB -0.785 62.449 63.200 0.056 0.000 0.831 157 S HN 0.464 nan 8.310 nan 0.000 0.419 158 A N 0.708 123.564 122.820 0.060 0.000 1.855 158 A HA 0.027 4.343 4.320 -0.007 0.000 0.215 158 A C 1.035 178.584 177.584 -0.058 0.000 1.191 158 A CA 1.495 53.597 52.037 0.110 0.000 0.613 158 A CB -0.949 18.189 19.000 0.231 0.000 0.829 158 A HN 0.715 nan 8.150 nan 0.000 0.442 159 D N 0.196 120.487 120.400 -0.183 0.000 2.367 159 D HA 0.223 4.859 4.640 -0.007 0.000 0.255 159 D C 0.960 177.118 176.300 -0.237 0.000 1.300 159 D CA -0.100 53.602 54.000 -0.497 0.000 0.959 159 D CB -0.201 40.422 40.800 -0.295 0.000 1.064 159 D HN 0.368 nan 8.370 nan 0.000 0.509 160 I N 3.379 123.794 120.570 -0.259 0.000 2.399 160 I HA -0.264 3.902 4.170 -0.007 0.000 0.254 160 I C 1.923 178.012 176.117 -0.047 0.000 1.146 160 I CA 0.940 62.185 61.300 -0.092 0.000 1.412 160 I CB -0.204 37.670 38.000 -0.210 0.000 1.076 160 I HN 0.562 nan 8.210 nan 0.000 0.432 161 I N -2.056 118.405 120.570 -0.181 0.000 3.904 161 I HA 0.113 4.278 4.170 -0.007 0.000 0.333 161 I C 0.980 176.843 176.117 -0.423 0.000 1.361 161 I CA -0.035 61.078 61.300 -0.311 0.000 1.116 161 I CB -0.087 37.823 38.000 -0.150 0.000 1.028 161 I HN 0.108 nan 8.210 nan 0.000 0.398 162 Q N 2.524 122.228 119.800 -0.160 0.000 2.571 162 Q HA 0.250 4.585 4.340 -0.007 0.000 0.222 162 Q C -1.388 174.742 176.000 0.216 0.000 1.167 162 Q CA -0.637 55.137 55.803 -0.048 0.000 0.966 162 Q CB 0.379 29.116 28.738 -0.002 0.000 1.274 162 Q HN 0.255 nan 8.270 nan 0.000 0.552 163 F N 2.939 122.971 119.950 0.137 0.000 2.410 163 F HA 0.345 4.867 4.527 -0.007 0.000 0.348 163 F C 0.692 176.601 175.800 0.182 0.000 1.106 163 F CA -1.018 57.106 58.000 0.207 0.000 1.163 163 F CB 0.753 39.937 39.000 0.306 0.000 1.129 163 F HN 0.444 nan 8.300 nan 0.000 0.516 164 E N 0.944 121.367 120.200 0.371 0.000 2.412 164 E HA 0.460 4.805 4.350 -0.007 0.000 0.279 164 E C -1.929 174.799 176.600 0.214 0.000 0.984 164 E CA -0.990 55.560 56.400 0.250 0.000 0.788 164 E CB 1.825 31.616 29.700 0.152 0.000 1.277 164 E HN 0.532 nan 8.360 nan 0.000 0.455 165 C N 1.880 121.271 119.300 0.151 0.000 2.307 165 C HA 0.643 5.098 4.460 -0.007 0.000 0.340 165 C C -0.531 174.501 174.990 0.070 0.000 1.275 165 C CA 0.017 59.111 59.018 0.126 0.000 1.811 165 C CB -0.558 27.262 27.740 0.133 0.000 2.372 165 C HN 0.705 nan 8.230 nan 0.000 0.531 166 K N 3.238 123.696 120.400 0.096 0.000 2.502 166 K HA 0.699 5.015 4.320 -0.007 0.000 0.257 166 K C -1.018 175.603 176.600 0.035 0.000 0.938 166 K CA -0.182 56.128 56.287 0.038 0.000 0.819 166 K CB 1.966 34.482 32.500 0.026 0.000 1.333 166 K HN 0.872 nan 8.250 nan 0.000 0.434 167 S N 1.131 116.794 115.700 -0.062 0.000 2.588 167 S HA 0.559 5.025 4.470 -0.007 0.000 0.269 167 S C -1.170 173.316 174.600 -0.189 0.000 1.157 167 S CA -0.956 57.197 58.200 -0.078 0.000 0.824 167 S CB 0.476 63.752 63.200 0.127 0.000 1.126 167 S HN 0.267 nan 8.310 nan 0.000 0.464 168 F N 1.430 121.449 119.950 0.114 0.000 2.399 168 F HA 0.636 5.159 4.527 -0.007 0.000 0.342 168 F C 1.412 177.277 175.800 0.109 0.000 1.106 168 F CA 0.480 58.526 58.000 0.077 0.000 1.196 168 F CB 0.821 39.853 39.000 0.052 0.000 1.163 168 F HN 0.958 nan 8.300 nan 0.000 0.547 169 G N 0.850 109.827 108.800 0.296 0.000 2.504 169 G HA2 0.215 4.171 3.960 -0.007 0.000 0.288 169 G HA3 0.215 4.171 3.960 -0.007 0.000 0.288 169 G C -1.296 173.746 174.900 0.237 0.000 1.182 169 G CA -0.297 44.937 45.100 0.223 0.000 0.894 169 G HN 0.684 nan 8.290 nan 0.000 0.521 170 H N -0.034 119.109 119.070 0.121 0.000 2.567 170 H HA 0.256 4.808 4.556 -0.007 0.000 0.345 170 H C 0.621 175.994 175.328 0.075 0.000 1.169 170 H CA -0.504 55.602 56.048 0.095 0.000 1.227 170 H CB 2.198 32.022 29.762 0.102 0.000 1.607 170 H HN 0.439 nan 8.280 nan 0.000 0.534 171 E N 2.147 122.178 120.200 -0.281 0.000 2.072 171 E HA -0.103 4.243 4.350 -0.007 0.000 0.191 171 E C 1.651 178.280 176.600 0.048 0.000 0.985 171 E CA 1.319 57.648 56.400 -0.119 0.000 0.801 171 E CB 0.021 29.594 29.700 -0.211 0.000 0.750 171 E HN 0.376 nan 8.360 nan 0.000 0.452 172 V N -0.762 119.276 119.914 0.206 0.000 3.151 172 V HA 0.228 4.344 4.120 -0.007 0.000 0.241 172 V C 0.465 176.681 176.094 0.204 0.000 1.173 172 V CA -0.025 62.395 62.300 0.200 0.000 1.154 172 V CB 0.135 32.062 31.823 0.173 0.000 0.898 172 V HN 0.043 nan 8.190 nan 0.000 0.473 173 L N 2.706 124.110 121.223 0.302 0.000 2.397 173 L HA 0.390 4.725 4.340 -0.007 0.000 0.271 173 L C -0.141 176.786 176.870 0.096 0.000 1.148 173 L CA -0.138 54.736 54.840 0.057 0.000 0.825 173 L CB 0.395 42.330 42.059 -0.205 0.000 1.117 173 L HN 0.304 nan 8.230 nan 0.000 0.456 174 N N 4.571 123.301 118.700 0.050 0.000 2.918 174 N HA 0.179 4.914 4.740 -0.007 0.000 0.247 174 N C 0.905 176.475 175.510 0.101 0.000 1.117 174 N CA -0.146 52.963 53.050 0.098 0.000 1.005 174 N CB 1.241 39.799 38.487 0.118 0.000 1.297 174 N HN 0.605 nan 8.380 nan 0.000 0.513 175 L N 0.299 121.597 121.223 0.125 0.000 2.191 175 L HA -0.144 4.192 4.340 -0.007 0.000 0.212 175 L C 2.184 179.181 176.870 0.211 0.000 1.103 175 L CA 1.250 56.188 54.840 0.164 0.000 0.769 175 L CB -0.397 41.789 42.059 0.211 0.000 0.908 175 L HN 0.453 nan 8.230 nan 0.000 0.438 176 T N -4.477 110.198 114.554 0.201 0.000 3.086 176 T HA 0.100 4.446 4.350 -0.007 0.000 0.250 176 T C 1.510 176.351 174.700 0.234 0.000 1.074 176 T CA -0.146 62.080 62.100 0.210 0.000 0.988 176 T CB 0.185 69.161 68.868 0.180 0.000 0.988 176 T HN 0.244 nan 8.240 nan 0.000 0.530 177 R N 0.823 121.490 120.500 0.279 0.000 2.549 177 R HA 0.227 4.563 4.340 -0.007 0.000 0.361 177 R C 0.694 177.330 176.300 0.561 0.000 0.969 177 R CA 0.170 56.532 56.100 0.437 0.000 1.158 177 R CB 0.408 30.928 30.300 0.366 0.000 1.456 177 R HN 0.399 nan 8.270 nan 0.000 0.540 178 N N -0.716 118.195 118.700 0.351 0.000 2.200 178 N HA 0.072 4.808 4.740 -0.007 0.000 0.224 178 N C 0.903 176.565 175.510 0.253 0.000 1.179 178 N CA 0.642 53.826 53.050 0.222 0.000 0.877 178 N CB 1.233 39.669 38.487 -0.086 0.000 1.072 178 N HN 0.154 nan 8.380 nan 0.000 0.519 179 G N -0.007 109.043 108.800 0.416 0.000 2.199 179 G HA2 -0.356 3.599 3.960 -0.007 0.000 0.254 179 G HA3 -0.356 3.599 3.960 -0.007 0.000 0.254 179 G C 0.371 175.502 174.900 0.385 0.000 0.982 179 G CA 0.503 45.875 45.100 0.453 0.000 0.632 179 G HN 0.301 nan 8.290 nan 0.000 0.529 180 Y N 0.698 121.080 120.300 0.135 0.000 2.201 180 Y HA 0.412 4.958 4.550 -0.007 0.000 0.292 180 Y C 2.142 178.160 175.900 0.197 0.000 1.119 180 Y CA 1.383 59.570 58.100 0.144 0.000 1.127 180 Y CB -0.545 38.017 38.460 0.170 0.000 1.019 180 Y HN 1.378 nan 8.280 nan 0.000 0.514 181 G N -0.099 108.919 108.800 0.363 0.000 2.712 181 G HA2 0.103 4.059 3.960 -0.007 0.000 0.686 181 G HA3 0.103 4.059 3.960 -0.007 0.000 0.686 181 G C -0.511 174.541 174.900 0.253 0.000 1.321 181 G CA -0.311 44.946 45.100 0.261 0.000 0.813 181 G HN 0.725 nan 8.290 nan 0.000 0.599 182 S N -1.046 114.785 115.700 0.218 0.000 2.618 182 S HA 0.808 5.274 4.470 -0.007 0.000 0.277 182 S C -0.146 174.576 174.600 0.203 0.000 1.138 182 S CA 0.002 58.334 58.200 0.221 0.000 0.844 182 S CB 1.925 65.267 63.200 0.237 0.000 1.127 182 S HN 1.470 nan 8.310 nan 0.000 0.474 183 T N 3.182 117.867 114.554 0.219 0.000 2.867 183 T HA 0.174 4.520 4.350 -0.007 0.000 0.297 183 T C -0.356 174.465 174.700 0.201 0.000 0.989 183 T CA 0.195 62.405 62.100 0.184 0.000 1.159 183 T CB -0.014 68.973 68.868 0.197 0.000 0.928 183 T HN 0.442 nan 8.240 nan 0.000 0.538 184 Q N 2.647 122.509 119.800 0.102 0.000 2.257 184 Q HA 0.309 4.644 4.340 -0.007 0.000 0.255 184 Q C -1.064 174.936 176.000 -0.000 0.000 0.920 184 Q CA -0.296 55.580 55.803 0.121 0.000 0.927 184 Q CB 1.327 30.137 28.738 0.120 0.000 1.229 184 Q HN 0.634 nan 8.270 nan 0.000 0.433 185 Y N 2.000 122.345 120.300 0.075 0.000 2.356 185 Y HA 0.407 4.953 4.550 -0.007 0.000 0.334 185 Y C 0.245 176.207 175.900 0.105 0.000 0.958 185 Y CA -0.447 57.707 58.100 0.089 0.000 1.196 185 Y CB 1.007 39.488 38.460 0.036 0.000 1.137 185 Y HN 0.418 nan 8.280 nan 0.000 0.485 186 I N 4.960 125.665 120.570 0.225 0.000 2.307 186 I HA 0.342 4.508 4.170 -0.007 0.000 0.289 186 I C 0.015 176.289 176.117 0.261 0.000 1.021 186 I CA -0.675 60.753 61.300 0.213 0.000 1.224 186 I CB 0.754 38.838 38.000 0.140 0.000 1.376 186 I HN 0.449 nan 8.210 nan 0.000 0.470 187 R N 5.940 126.604 120.500 0.273 0.000 2.370 187 R HA 0.438 4.774 4.340 -0.007 0.000 0.309 187 R C -1.063 175.391 176.300 0.258 0.000 1.059 187 R CA 0.220 56.494 56.100 0.289 0.000 0.981 187 R CB 0.480 30.956 30.300 0.293 0.000 0.972 187 R HN 0.447 nan 8.270 nan 0.000 0.437 188 F N 0.699 120.598 119.950 -0.085 0.000 2.708 188 F HA 0.284 4.807 4.527 -0.007 0.000 0.309 188 F C -1.401 174.250 175.800 -0.250 0.000 1.120 188 F CA -0.518 57.125 58.000 -0.595 0.000 0.978 188 F CB 2.030 40.807 39.000 -0.373 0.000 1.283 188 F HN 0.352 nan 8.300 nan 0.000 0.439 189 S N 5.132 119.980 115.700 -1.420 0.000 2.614 189 S HA 0.530 4.996 4.470 -0.007 0.000 0.288 189 S C -2.414 171.525 174.600 -1.102 0.000 1.137 189 S CA -1.374 56.464 58.200 -0.604 0.000 0.992 189 S CB 2.036 65.336 63.200 0.166 0.000 1.026 189 S HN 0.497 nan 8.310 nan 0.000 0.486 190 P HA 0.157 nan 4.420 nan 0.000 0.245 190 P C 0.054 177.210 177.300 -0.241 0.000 1.206 190 P CA 0.391 63.275 63.100 -0.361 0.000 0.781 190 P CB 0.182 31.744 31.700 -0.230 0.000 0.994 191 D N -0.786 119.501 120.400 -0.188 0.000 2.339 191 D HA 0.134 4.769 4.640 -0.007 0.000 0.217 191 D C 0.046 175.908 176.300 -0.729 0.000 1.050 191 D CA 0.575 54.362 54.000 -0.354 0.000 0.856 191 D CB 0.072 40.708 40.800 -0.274 0.000 0.922 191 D HN 0.213 nan 8.370 nan 0.000 0.518 192 F N -0.717 119.104 119.950 -0.215 0.000 2.601 192 F HA 0.382 4.904 4.527 -0.007 0.000 0.309 192 F C 0.447 176.074 175.800 -0.289 0.000 1.089 192 F CA -0.760 57.098 58.000 -0.236 0.000 0.940 192 F CB 2.386 41.223 39.000 -0.273 0.000 1.273 192 F HN -0.455 nan 8.300 nan 0.000 0.450 193 T N 1.079 115.551 114.554 -0.137 0.000 2.804 193 T HA 0.753 5.099 4.350 -0.007 0.000 0.290 193 T C -1.674 172.730 174.700 -0.494 0.000 1.099 193 T CA -0.541 61.320 62.100 -0.398 0.000 1.011 193 T CB 0.866 69.766 68.868 0.053 0.000 1.291 193 T HN 0.250 nan 8.240 nan 0.000 0.523 194 F N 0.221 120.338 119.950 0.279 0.000 2.492 194 F HA 0.700 5.222 4.527 -0.007 0.000 0.327 194 F C 0.963 176.942 175.800 0.298 0.000 1.079 194 F CA -0.959 57.178 58.000 0.230 0.000 0.967 194 F CB 1.461 40.539 39.000 0.131 0.000 1.169 194 F HN 0.635 nan 8.300 nan 0.000 0.472 195 G N 1.092 110.166 108.800 0.457 0.000 2.367 195 G HA2 0.604 4.560 3.960 -0.007 0.000 0.314 195 G HA3 0.604 4.560 3.960 -0.007 0.000 0.314 195 G C -1.534 173.509 174.900 0.239 0.000 1.130 195 G CA -0.486 44.807 45.100 0.322 0.000 0.864 195 G HN 0.620 nan 8.290 nan 0.000 0.486 196 F N -0.759 119.254 119.950 0.104 0.000 2.650 196 F HA 0.849 5.371 4.527 -0.008 0.000 0.320 196 F C -0.670 175.174 175.800 0.073 0.000 1.091 196 F CA -1.486 56.539 58.000 0.041 0.000 0.962 196 F CB 1.864 40.886 39.000 0.037 0.000 1.363 196 F HN 0.449 nan 8.300 nan 0.000 0.482 197 E N 0.706 121.031 120.200 0.209 0.000 2.256 197 E HA 0.299 4.644 4.350 -0.007 0.000 0.267 197 E C -1.092 175.662 176.600 0.257 0.000 0.892 197 E CA -0.908 55.569 56.400 0.129 0.000 0.775 197 E CB 1.743 31.463 29.700 0.033 0.000 1.207 197 E HN 0.521 nan 8.360 nan 0.000 0.420 198 E N 0.689 121.041 120.200 0.253 0.000 2.345 198 E HA 0.155 4.501 4.350 -0.007 0.000 0.259 198 E C -0.370 176.301 176.600 0.118 0.000 1.117 198 E CA -0.179 56.344 56.400 0.204 0.000 0.913 198 E CB 1.279 31.118 29.700 0.231 0.000 1.057 198 E HN 0.598 nan 8.360 nan 0.000 0.432 199 S N 0.586 116.337 115.700 0.085 0.000 2.576 199 S HA 0.060 4.526 4.470 -0.007 0.000 0.272 199 S C 1.565 176.200 174.600 0.058 0.000 1.352 199 S CA -0.493 57.742 58.200 0.058 0.000 1.021 199 S CB 0.409 63.634 63.200 0.042 0.000 0.887 199 S HN 0.534 nan 8.310 nan 0.000 0.542 200 L N -0.170 121.079 121.223 0.044 0.000 2.261 200 L HA -0.008 4.328 4.340 -0.007 0.000 0.216 200 L C 1.105 177.999 176.870 0.040 0.000 1.114 200 L CA 1.434 56.297 54.840 0.038 0.000 0.777 200 L CB -0.285 41.791 42.059 0.029 0.000 0.910 200 L HN 0.844 nan 8.230 nan 0.000 0.440 201 E N -0.617 119.608 120.200 0.040 0.000 2.302 201 E HA 0.258 4.604 4.350 -0.007 0.000 0.263 201 E C -1.192 175.433 176.600 0.042 0.000 0.897 201 E CA -0.397 56.026 56.400 0.039 0.000 0.809 201 E CB 1.802 31.520 29.700 0.030 0.000 1.270 201 E HN -0.156 nan 8.360 nan 0.000 0.410 202 V N 4.017 123.961 119.914 0.050 0.000 2.313 202 V HA 0.378 4.494 4.120 -0.007 0.000 0.278 202 V C -0.148 175.974 176.094 0.047 0.000 1.017 202 V CA -0.334 61.995 62.300 0.049 0.000 0.823 202 V CB 1.398 33.255 31.823 0.056 0.000 1.010 202 V HN 0.738 nan 8.190 nan 0.000 0.443 203 D N 3.512 123.935 120.400 0.038 0.000 2.219 203 D HA -0.112 4.523 4.640 -0.007 0.000 0.205 203 D C 2.195 178.516 176.300 0.036 0.000 0.970 203 D CA 2.073 56.093 54.000 0.033 0.000 0.851 203 D CB 0.181 40.996 40.800 0.026 0.000 0.943 203 D HN 0.893 nan 8.370 nan 0.000 0.488 204 T N -2.263 112.316 114.554 0.042 0.000 2.851 204 T HA -0.081 4.265 4.350 -0.007 0.000 0.262 204 T C 0.892 175.625 174.700 0.056 0.000 1.043 204 T CA 0.349 62.476 62.100 0.045 0.000 1.140 204 T CB 0.134 69.031 68.868 0.049 0.000 0.872 204 T HN -0.108 nan 8.240 nan 0.000 0.446 205 N N 1.735 120.479 118.700 0.074 0.000 2.540 205 N HA 0.357 5.093 4.740 -0.007 0.000 0.275 205 N C -2.842 172.719 175.510 0.085 0.000 1.053 205 N CA -2.199 50.901 53.050 0.084 0.000 0.876 205 N CB 2.281 40.842 38.487 0.124 0.000 1.284 205 N HN -0.044 nan 8.380 nan 0.000 0.518 206 P HA 0.138 nan 4.420 nan 0.000 0.245 206 P C 1.245 178.588 177.300 0.072 0.000 1.212 206 P CA 0.329 63.466 63.100 0.062 0.000 0.774 206 P CB 0.525 32.252 31.700 0.044 0.000 0.999 207 L N -1.110 120.165 121.223 0.086 0.000 2.313 207 L HA -0.002 4.334 4.340 -0.007 0.000 0.214 207 L C 2.005 178.957 176.870 0.137 0.000 1.119 207 L CA 0.722 55.617 54.840 0.093 0.000 0.809 207 L CB -0.589 41.522 42.059 0.086 0.000 0.933 207 L HN -0.045 nan 8.230 nan 0.000 0.449 208 L N -0.342 120.987 121.223 0.176 0.000 2.465 208 L HA 0.059 4.395 4.340 -0.007 0.000 0.224 208 L C 1.416 178.414 176.870 0.212 0.000 1.145 208 L CA -0.188 54.808 54.840 0.260 0.000 0.834 208 L CB -1.100 41.080 42.059 0.202 0.000 0.944 208 L HN 0.203 nan 8.230 nan 0.000 0.451 209 G N 0.010 108.887 108.800 0.128 0.000 2.225 209 G HA2 0.189 4.144 3.960 -0.007 0.000 0.245 209 G HA3 0.189 4.144 3.960 -0.007 0.000 0.245 209 G C 1.099 176.048 174.900 0.081 0.000 1.249 209 G CA 0.301 45.457 45.100 0.093 0.000 0.919 209 G HN 0.448 nan 8.290 nan 0.000 0.486 210 A N 1.246 124.113 122.820 0.079 0.000 3.132 210 A HA -0.078 4.238 4.320 -0.007 0.000 0.266 210 A C 1.538 179.124 177.584 0.002 0.000 1.216 210 A CA 1.783 53.846 52.037 0.042 0.000 0.985 210 A CB -1.569 17.441 19.000 0.018 0.000 1.102 210 A HN 2.326 nan 8.150 nan 0.000 0.833 211 G N -0.411 108.402 108.800 0.021 0.000 2.483 211 G HA2 0.447 4.403 3.960 -0.007 0.000 0.248 211 G HA3 0.447 4.403 3.960 -0.007 0.000 0.248 211 G C -0.067 174.585 174.900 -0.413 0.000 1.248 211 G CA -0.178 44.782 45.100 -0.233 0.000 0.838 211 G HN 0.571 nan 8.290 nan 0.000 0.566 212 K N 1.054 121.096 120.400 -0.597 0.000 2.276 212 K HA 0.392 4.708 4.320 -0.007 0.000 0.285 212 K C -1.085 174.954 176.600 -0.934 0.000 1.062 212 K CA 0.093 56.050 56.287 -0.550 0.000 0.918 212 K CB 1.044 33.346 32.500 -0.330 0.000 1.055 212 K HN 0.349 nan 8.250 nan 0.000 0.477 213 F N 0.570 120.115 119.950 -0.676 0.000 2.611 213 F HA 0.565 5.088 4.527 -0.007 0.000 0.324 213 F C 0.090 175.328 175.800 -0.937 0.000 1.061 213 F CA -1.159 56.308 58.000 -0.888 0.000 0.954 213 F CB 1.584 39.940 39.000 -1.074 0.000 1.301 213 F HN 0.415 nan 8.300 nan 0.000 0.482 214 A N 0.405 122.885 122.820 -0.567 0.000 2.324 214 A HA 0.680 4.996 4.320 -0.007 0.000 0.330 214 A C -0.592 177.108 177.584 0.194 0.000 1.165 214 A CA -0.597 51.224 52.037 -0.360 0.000 0.813 214 A CB 0.544 18.984 19.000 -0.934 0.000 1.197 214 A HN 0.675 nan 8.150 nan 0.000 0.484 215 T N 1.932 116.732 114.554 0.409 0.000 2.851 215 T HA 0.116 4.462 4.350 -0.007 0.000 0.298 215 T C 0.024 175.001 174.700 0.463 0.000 0.977 215 T CA 0.170 62.569 62.100 0.499 0.000 1.126 215 T CB 0.300 69.477 68.868 0.515 0.000 0.916 215 T HN 0.634 nan 8.240 nan 0.000 0.529 216 D N 4.564 125.227 120.400 0.439 0.000 2.382 216 D HA 0.029 4.665 4.640 -0.007 0.000 0.259 216 D C -1.129 175.348 176.300 0.296 0.000 1.224 216 D CA -1.825 52.422 54.000 0.412 0.000 0.894 216 D CB 1.322 42.265 40.800 0.239 0.000 1.127 216 D HN 0.222 nan 8.370 nan 0.000 0.487 217 P HA -0.058 nan 4.420 nan 0.000 0.234 217 P C 0.846 178.233 177.300 0.145 0.000 1.167 217 P CA 0.363 63.611 63.100 0.247 0.000 0.763 217 P CB 0.254 32.050 31.700 0.159 0.000 0.835 218 A N 0.130 122.949 122.820 -0.001 0.000 1.969 218 A HA -0.067 4.249 4.320 -0.007 0.000 0.218 218 A C 2.354 179.908 177.584 -0.050 0.000 1.169 218 A CA 1.274 53.219 52.037 -0.154 0.000 0.635 218 A CB -1.467 17.256 19.000 -0.461 0.000 0.810 218 A HN 0.066 nan 8.150 nan 0.000 0.445 219 V N -0.252 119.702 119.914 0.067 0.000 2.358 219 V HA -0.210 3.906 4.120 -0.007 0.000 0.246 219 V C 2.746 178.905 176.094 0.109 0.000 1.047 219 V CA 2.474 64.867 62.300 0.156 0.000 1.035 219 V CB -1.129 30.823 31.823 0.215 0.000 0.658 219 V HN 0.602 nan 8.190 nan 0.000 0.452 220 T N 0.403 115.074 114.554 0.195 0.000 2.737 220 T HA -0.150 4.196 4.350 -0.007 0.000 0.265 220 T C 1.901 176.684 174.700 0.139 0.000 1.038 220 T CA 1.589 63.865 62.100 0.293 0.000 1.144 220 T CB -0.345 68.867 68.868 0.573 0.000 0.866 220 T HN 0.267 nan 8.240 nan 0.000 0.434 221 L N 1.616 122.756 121.223 -0.137 0.000 2.042 221 L HA 0.039 4.374 4.340 -0.007 0.000 0.210 221 L C 2.573 179.175 176.870 -0.447 0.000 1.076 221 L CA 1.850 56.313 54.840 -0.627 0.000 0.749 221 L CB -1.115 40.373 42.059 -0.951 0.000 0.893 221 L HN 0.237 nan 8.230 nan 0.000 0.432 222 A N -1.587 120.983 122.820 -0.417 0.000 1.930 222 A HA -0.288 4.028 4.320 -0.007 0.000 0.217 222 A C 2.253 179.586 177.584 -0.419 0.000 1.175 222 A CA 1.624 53.284 52.037 -0.627 0.000 0.627 222 A CB -1.050 17.259 19.000 -1.152 0.000 0.815 222 A HN 0.741 nan 8.150 nan 0.000 0.443 223 H N -0.224 118.676 119.070 -0.283 0.000 2.319 223 H HA -0.169 4.383 4.556 -0.007 0.000 0.297 223 H C 1.946 177.168 175.328 -0.177 0.000 1.097 223 H CA 2.090 58.036 56.048 -0.171 0.000 1.285 223 H CB 0.126 29.895 29.762 0.011 0.000 1.368 223 H HN 0.387 nan 8.280 nan 0.000 0.495 224 E N 0.511 120.798 120.200 0.146 0.000 2.106 224 E HA -0.120 4.225 4.350 -0.007 0.000 0.192 224 E C 2.603 179.217 176.600 0.023 0.000 0.984 224 E CA 0.816 57.333 56.400 0.196 0.000 0.806 224 E CB -0.270 29.520 29.700 0.149 0.000 0.750 224 E HN 0.568 nan 8.360 nan 0.000 0.458 225 L N 0.447 121.584 121.223 -0.144 0.000 2.083 225 L HA -0.142 4.194 4.340 -0.007 0.000 0.209 225 L C 2.485 179.242 176.870 -0.189 0.000 1.083 225 L CA 0.787 55.524 54.840 -0.173 0.000 0.752 225 L CB -0.379 41.505 42.059 -0.291 0.000 0.899 225 L HN 0.087 nan 8.230 nan 0.000 0.433 226 I N -1.249 119.147 120.570 -0.290 0.000 2.179 226 I HA -0.299 3.867 4.170 -0.007 0.000 0.242 226 I C 2.645 178.409 176.117 -0.589 0.000 1.088 226 I CA 0.936 62.000 61.300 -0.392 0.000 1.357 226 I CB -0.542 37.199 38.000 -0.431 0.000 1.051 226 I HN 0.302 nan 8.210 nan 0.000 0.409 227 H N 0.875 119.715 119.070 -0.383 0.000 2.319 227 H HA -0.186 4.366 4.556 -0.007 0.000 0.297 227 H C 2.362 177.645 175.328 -0.076 0.000 1.097 227 H CA 1.754 57.687 56.048 -0.191 0.000 1.285 227 H CB -0.518 29.243 29.762 -0.002 0.000 1.368 227 H HN 0.385 nan 8.280 nan 0.000 0.495 228 A N 0.627 123.503 122.820 0.092 0.000 1.908 228 A HA -0.131 4.185 4.320 -0.007 0.000 0.218 228 A C 2.887 180.546 177.584 0.125 0.000 1.181 228 A CA 1.838 53.939 52.037 0.107 0.000 0.627 228 A CB -1.173 17.875 19.000 0.079 0.000 0.818 228 A HN 0.494 nan 8.150 nan 0.000 0.445 229 G N -1.307 107.531 108.800 0.063 0.000 2.418 229 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.217 229 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.217 229 G C 1.359 176.427 174.900 0.280 0.000 1.158 229 G CA 1.133 46.337 45.100 0.175 0.000 0.771 229 G HN 0.787 nan 8.290 nan 0.000 0.545 230 H N 0.212 119.366 119.070 0.139 0.000 2.289 230 H HA -0.059 4.492 4.556 -0.007 0.000 0.296 230 H C 3.021 178.443 175.328 0.156 0.000 1.091 230 H CA 1.286 57.392 56.048 0.095 0.000 1.274 230 H CB 0.096 29.896 29.762 0.063 0.000 1.364 230 H HN 0.244 nan 8.280 nan 0.000 0.490 231 R N 0.372 121.055 120.500 0.306 0.000 2.090 231 R HA -0.046 4.289 4.340 -0.007 0.000 0.228 231 R C 2.408 178.848 176.300 0.233 0.000 1.110 231 R CA 0.715 56.958 56.100 0.239 0.000 0.973 231 R CB -0.127 30.292 30.300 0.198 0.000 0.869 231 R HN 0.267 nan 8.270 nan 0.000 0.440 232 L N -0.502 120.860 121.223 0.232 0.000 2.191 232 L HA -0.168 4.168 4.340 -0.007 0.000 0.212 232 L C 1.272 178.177 176.870 0.059 0.000 1.103 232 L CA 1.168 56.102 54.840 0.157 0.000 0.769 232 L CB -0.101 42.037 42.059 0.133 0.000 0.908 232 L HN 0.214 nan 8.230 nan 0.000 0.438 233 Y N -0.482 119.927 120.300 0.181 0.000 2.457 233 Y HA 0.241 4.787 4.550 -0.007 0.000 0.263 233 Y C 1.654 177.744 175.900 0.317 0.000 1.164 233 Y CA 0.243 58.485 58.100 0.236 0.000 1.274 233 Y CB 0.108 38.712 38.460 0.240 0.000 1.097 233 Y HN 0.187 nan 8.280 nan 0.000 0.523 234 G N 1.883 110.885 108.800 0.336 0.000 2.221 234 G HA2 -0.258 3.697 3.960 -0.007 0.000 0.265 234 G HA3 -0.258 3.697 3.960 -0.007 0.000 0.265 234 G C 0.407 175.387 174.900 0.133 0.000 1.041 234 G CA 0.615 45.887 45.100 0.287 0.000 0.807 234 G HN 0.435 nan 8.290 nan 0.000 0.502 235 I N -2.726 117.824 120.570 -0.033 0.000 3.658 235 I HA 0.749 4.915 4.170 -0.007 0.000 0.328 235 I C 0.727 176.669 176.117 -0.292 0.000 1.567 235 I CA -0.700 60.261 61.300 -0.565 0.000 1.078 235 I CB -0.273 37.411 38.000 -0.527 0.000 1.267 235 I HN 0.575 nan 8.210 nan 0.000 0.495 236 A N 1.728 124.531 122.820 -0.028 0.000 2.407 236 A HA 0.599 4.915 4.320 -0.007 0.000 0.248 236 A C 0.141 177.757 177.584 0.053 0.000 1.082 236 A CA -0.258 51.788 52.037 0.015 0.000 0.785 236 A CB 0.219 19.292 19.000 0.121 0.000 1.020 236 A HN 0.455 nan 8.150 nan 0.000 0.489 237 I N 2.247 122.793 120.570 -0.041 0.000 2.352 237 I HA 0.043 4.209 4.170 -0.007 0.000 0.290 237 I C 0.612 176.777 176.117 0.079 0.000 1.036 237 I CA -0.487 60.800 61.300 -0.022 0.000 1.336 237 I CB 0.540 38.448 38.000 -0.153 0.000 1.407 237 I HN 0.702 nan 8.210 nan 0.000 0.497 238 N N 9.856 128.640 118.700 0.140 0.000 2.132 238 N HA -0.081 4.654 4.740 -0.007 0.000 0.280 238 N C -1.469 174.070 175.510 0.049 0.000 1.318 238 N CA -0.888 52.224 53.050 0.105 0.000 0.822 238 N CB 0.663 39.219 38.487 0.116 0.000 1.058 238 N HN 0.356 nan 8.380 nan 0.000 0.489 239 P HA -0.074 nan 4.420 nan 0.000 0.239 239 P C 0.117 177.398 177.300 -0.031 0.000 1.184 239 P CA 0.656 63.756 63.100 0.001 0.000 0.760 239 P CB 0.020 31.728 31.700 0.014 0.000 0.884 240 N N -0.432 118.251 118.700 -0.028 0.000 2.336 240 N HA -0.035 4.701 4.740 -0.007 0.000 0.189 240 N C 0.469 175.917 175.510 -0.103 0.000 1.113 240 N CA -0.028 52.991 53.050 -0.051 0.000 0.858 240 N CB -0.532 37.943 38.487 -0.021 0.000 0.970 240 N HN 0.037 nan 8.380 nan 0.000 0.471 241 R N 0.898 121.312 120.500 -0.144 0.000 2.210 241 R HA 0.375 4.711 4.340 -0.007 0.000 0.338 241 R C -0.224 175.647 176.300 -0.716 0.000 1.062 241 R CA -0.468 55.440 56.100 -0.320 0.000 0.902 241 R CB 1.070 31.285 30.300 -0.142 0.000 1.050 241 R HN 0.103 nan 8.270 nan 0.000 0.461 258 V N 2.097 122.042 119.914 0.052 0.000 2.417 258 V HA 0.555 4.671 4.120 -0.007 0.000 0.291 258 V C 0.416 176.538 176.094 0.046 0.000 1.024 258 V CA -0.453 61.908 62.300 0.101 0.000 0.861 258 V CB 1.665 33.595 31.823 0.179 0.000 0.985 258 V HN 0.576 nan 8.190 nan 0.000 0.436 259 S N 4.493 120.206 115.700 0.021 0.000 2.562 259 S HA 0.238 4.704 4.470 -0.007 0.000 0.281 259 S C 0.853 175.510 174.600 0.095 0.000 1.333 259 S CA -0.177 58.001 58.200 -0.036 0.000 1.052 259 S CB 0.286 63.480 63.200 -0.011 0.000 0.884 259 S HN 0.407 nan 8.310 nan 0.000 0.506 260 F N 1.649 121.622 119.950 0.038 0.000 2.216 260 F HA 0.027 4.550 4.527 -0.007 0.000 0.300 260 F C 2.436 178.231 175.800 -0.009 0.000 1.085 260 F CA 1.224 59.243 58.000 0.032 0.000 1.326 260 F CB -1.494 37.535 39.000 0.048 0.000 1.027 260 F HN 0.753 nan 8.300 nan 0.000 0.497 261 E N 0.771 121.073 120.200 0.170 0.000 2.097 261 E HA -0.220 4.126 4.350 -0.007 0.000 0.196 261 E C 1.988 178.673 176.600 0.142 0.000 1.000 261 E CA 1.777 58.249 56.400 0.120 0.000 0.804 261 E CB -0.202 29.573 29.700 0.125 0.000 0.740 261 E HN 0.222 nan 8.360 nan 0.000 0.454 262 E N 0.127 120.370 120.200 0.072 0.000 2.047 262 E HA -0.131 4.214 4.350 -0.007 0.000 0.191 262 E C 2.335 178.833 176.600 -0.169 0.000 0.987 262 E CA 1.141 57.465 56.400 -0.127 0.000 0.799 262 E CB -0.332 29.071 29.700 -0.496 0.000 0.752 262 E HN 0.404 nan 8.360 nan 0.000 0.449 263 L N 0.516 121.714 121.223 -0.042 0.000 2.093 263 L HA -0.081 4.255 4.340 -0.007 0.000 0.208 263 L C 2.808 179.732 176.870 0.091 0.000 1.085 263 L CA 1.085 55.967 54.840 0.069 0.000 0.755 263 L CB -0.508 41.658 42.059 0.178 0.000 0.904 263 L HN 0.068 nan 8.230 nan 0.000 0.435 264 R N 0.205 120.737 120.500 0.054 0.000 2.091 264 R HA -0.173 4.163 4.340 -0.007 0.000 0.238 264 R C 2.093 178.407 176.300 0.023 0.000 1.136 264 R CA 2.169 58.278 56.100 0.015 0.000 0.959 264 R CB -0.466 29.812 30.300 -0.037 0.000 0.856 264 R HN 0.217 nan 8.270 nan 0.000 0.437 265 T N 0.501 115.057 114.554 0.003 0.000 2.777 265 T HA -0.109 4.237 4.350 -0.007 0.000 0.266 265 T C 1.319 175.947 174.700 -0.120 0.000 1.040 265 T CA 1.400 63.409 62.100 -0.151 0.000 1.141 265 T CB -0.345 68.204 68.868 -0.532 0.000 0.868 265 T HN 0.255 nan 8.240 nan 0.000 0.444 266 F N 1.578 121.467 119.950 -0.101 0.000 2.075 266 F HA 0.184 4.707 4.527 -0.006 0.000 0.297 266 F C 1.763 177.570 175.800 0.011 0.000 1.113 266 F CA 1.491 59.513 58.000 0.036 0.000 1.218 266 F CB -0.696 38.388 39.000 0.141 0.000 0.984 266 F HN 0.406 nan 8.300 nan 0.000 0.472 267 G N -0.518 108.387 108.800 0.176 0.000 2.512 267 G HA2 0.091 4.047 3.960 -0.007 0.000 0.254 267 G HA3 0.091 4.047 3.960 -0.007 0.000 0.254 267 G C 0.869 175.823 174.900 0.089 0.000 1.199 267 G CA 0.191 45.319 45.100 0.046 0.000 0.941 267 G HN 1.528 nan 8.290 nan 0.000 0.569 268 G N -1.080 107.677 108.800 -0.072 0.000 2.634 268 G HA2 -0.298 3.657 3.960 -0.007 0.000 0.309 268 G HA3 -0.298 3.657 3.960 -0.007 0.000 0.309 268 G C 1.009 175.785 174.900 -0.206 0.000 1.265 268 G CA 1.674 46.663 45.100 -0.185 0.000 0.998 268 G HN 1.766 nan 8.290 nan 0.000 0.551 269 H N 0.561 119.630 119.070 -0.001 0.000 2.343 269 H HA -0.009 4.543 4.556 -0.007 0.000 0.303 269 H C 2.444 177.614 175.328 -0.264 0.000 1.068 269 H CA 1.484 57.456 56.048 -0.127 0.000 1.359 269 H CB -0.525 29.163 29.762 -0.124 0.000 1.402 269 H HN 0.509 nan 8.280 nan 0.000 0.515 270 D N 1.572 121.957 120.400 -0.024 0.000 2.339 270 D HA -0.191 4.445 4.640 -0.007 0.000 0.189 270 D C 1.409 177.653 176.300 -0.094 0.000 1.022 270 D CA 1.712 55.680 54.000 -0.053 0.000 0.884 270 D CB -0.398 40.511 40.800 0.181 0.000 0.916 270 D HN 0.391 nan 8.370 nan 0.000 0.453 271 A N -0.242 122.559 122.820 -0.032 0.000 2.810 271 A HA 0.036 4.352 4.320 -0.007 0.000 0.247 271 A C 1.247 178.761 177.584 -0.117 0.000 1.576 271 A CA 0.225 52.232 52.037 -0.051 0.000 1.294 271 A CB -0.114 18.870 19.000 -0.026 0.000 0.976 271 A HN -0.012 nan 8.150 nan 0.000 0.631 272 K N -1.007 119.257 120.400 -0.226 0.000 2.502 272 K HA 0.173 4.489 4.320 -0.007 0.000 0.211 272 K C 0.354 176.877 176.600 -0.127 0.000 1.259 272 K CA 0.286 56.455 56.287 -0.197 0.000 0.983 272 K CB 0.041 32.409 32.500 -0.221 0.000 1.054 272 K HN 0.498 nan 8.250 nan 0.000 0.572 273 F N 1.854 121.801 119.950 -0.006 0.000 2.325 273 F HA 0.098 4.621 4.527 -0.007 0.000 0.299 273 F C 1.212 176.927 175.800 -0.141 0.000 1.090 273 F CA -0.025 57.962 58.000 -0.022 0.000 1.392 273 F CB -0.591 38.431 39.000 0.036 0.000 1.053 273 F HN -0.170 nan 8.300 nan 0.000 0.521 274 I N 1.381 121.898 120.570 -0.088 0.000 2.662 274 I HA -0.105 4.061 4.170 -0.007 0.000 0.285 274 I C 0.316 176.270 176.117 -0.272 0.000 1.161 274 I CA -0.151 60.870 61.300 -0.465 0.000 1.415 274 I CB -0.108 37.656 38.000 -0.395 0.000 1.385 274 I HN -0.093 nan 8.210 nan 0.000 0.552 275 D N 5.066 125.281 120.400 -0.308 0.000 2.455 275 D HA -0.092 4.543 4.640 -0.007 0.000 0.265 275 D C 1.301 177.574 176.300 -0.045 0.000 1.284 275 D CA 0.557 54.504 54.000 -0.089 0.000 0.944 275 D CB 0.791 41.585 40.800 -0.009 0.000 1.121 275 D HN 0.522 nan 8.370 nan 0.000 0.525 276 S N 3.030 118.718 115.700 -0.020 0.000 2.372 276 S HA -0.213 4.253 4.470 -0.007 0.000 0.227 276 S C 1.889 176.496 174.600 0.011 0.000 1.044 276 S CA 1.162 59.361 58.200 -0.001 0.000 1.050 276 S CB -0.181 63.019 63.200 0.000 0.000 0.901 276 S HN 0.635 nan 8.310 nan 0.000 0.447 277 L N 0.657 121.880 121.223 0.001 0.000 2.376 277 L HA 0.003 4.339 4.340 -0.007 0.000 0.219 277 L C 2.648 179.498 176.870 -0.033 0.000 1.133 277 L CA 0.788 55.621 54.840 -0.012 0.000 0.816 277 L CB -0.298 41.753 42.059 -0.013 0.000 0.933 277 L HN 0.384 nan 8.230 nan 0.000 0.449 278 Q N -0.593 119.197 119.800 -0.017 0.000 2.245 278 Q HA -0.199 4.136 4.340 -0.007 0.000 0.201 278 Q C 1.928 177.909 176.000 -0.031 0.000 0.955 278 Q CA 0.991 56.756 55.803 -0.063 0.000 0.870 278 Q CB 0.185 28.963 28.738 0.068 0.000 0.945 278 Q HN 0.487 nan 8.270 nan 0.000 0.461 279 E N 0.465 120.750 120.200 0.142 0.000 2.076 279 E HA -0.097 4.248 4.350 -0.007 0.000 0.190 279 E C 0.970 177.760 176.600 0.316 0.000 0.979 279 E CA 0.631 57.238 56.400 0.345 0.000 0.807 279 E CB 0.335 30.135 29.700 0.168 0.000 0.761 279 E HN 0.216 nan 8.360 nan 0.000 0.454 280 N N 0.612 119.390 118.700 0.130 0.000 2.322 280 N HA -0.017 4.719 4.740 -0.007 0.000 0.194 280 N C 0.776 176.297 175.510 0.018 0.000 1.126 280 N CA 0.239 53.337 53.050 0.081 0.000 0.845 280 N CB 0.397 38.903 38.487 0.031 0.000 0.976 280 N HN 0.276 nan 8.380 nan 0.000 0.475 281 E N -0.530 119.640 120.200 -0.051 0.000 2.112 281 E HA -0.016 4.330 4.350 -0.007 0.000 0.190 281 E C 0.825 177.345 176.600 -0.132 0.000 0.979 281 E CA 0.628 56.932 56.400 -0.159 0.000 0.814 281 E CB 0.087 29.604 29.700 -0.305 0.000 0.762 281 E HN 0.166 nan 8.360 nan 0.000 0.460 282 F N 1.006 121.005 119.950 0.082 0.000 2.069 282 F HA -0.179 4.344 4.527 -0.007 0.000 0.298 282 F C 2.547 178.460 175.800 0.188 0.000 1.113 282 F CA 1.454 59.568 58.000 0.190 0.000 1.214 282 F CB -0.612 38.611 39.000 0.371 0.000 0.978 282 F HN -0.031 nan 8.300 nan 0.000 0.474 283 R N 0.401 121.038 120.500 0.227 0.000 2.103 283 R HA -0.213 4.122 4.340 -0.007 0.000 0.242 283 R C 2.165 178.448 176.300 -0.028 0.000 1.142 283 R CA 1.658 57.658 56.100 -0.166 0.000 0.960 283 R CB -0.631 29.556 30.300 -0.188 0.000 0.858 283 R HN 0.350 nan 8.270 nan 0.000 0.439 284 L N -0.119 121.098 121.223 -0.010 0.000 2.095 284 L HA -0.097 4.238 4.340 -0.007 0.000 0.204 284 L C 2.071 178.943 176.870 0.003 0.000 1.080 284 L CA 1.474 56.296 54.840 -0.030 0.000 0.759 284 L CB -0.693 41.349 42.059 -0.028 0.000 0.914 284 L HN 0.191 nan 8.230 nan 0.000 0.439 285 Y N -0.754 119.469 120.300 -0.128 0.000 2.097 285 Y HA -0.341 4.205 4.550 -0.007 0.000 0.282 285 Y C 2.170 177.945 175.900 -0.208 0.000 1.152 285 Y CA 2.169 60.140 58.100 -0.216 0.000 1.136 285 Y CB -0.592 37.659 38.460 -0.349 0.000 0.975 285 Y HN 0.268 nan 8.280 nan 0.000 0.498 286 Y N -1.787 118.520 120.300 0.011 0.000 2.457 286 Y HA -0.157 4.389 4.550 -0.007 0.000 0.292 286 Y C 2.280 177.959 175.900 -0.368 0.000 1.125 286 Y CA 1.005 59.063 58.100 -0.070 0.000 1.254 286 Y CB -1.221 37.368 38.460 0.215 0.000 1.012 286 Y HN 0.302 nan 8.280 nan 0.000 0.555 287 Y N 1.475 121.376 120.300 -0.665 0.000 2.128 287 Y HA -0.294 4.252 4.550 -0.007 0.000 0.284 287 Y C 1.964 177.556 175.900 -0.513 0.000 1.154 287 Y CA 1.780 59.189 58.100 -1.151 0.000 1.149 287 Y CB -0.548 37.266 38.460 -1.077 0.000 0.976 287 Y HN 0.072 nan 8.280 nan 0.000 0.505 288 N N 0.101 118.564 118.700 -0.394 0.000 2.216 288 N HA -0.133 4.603 4.740 -0.007 0.000 0.183 288 N C 1.683 177.020 175.510 -0.289 0.000 1.017 288 N CA 1.145 53.973 53.050 -0.370 0.000 0.861 288 N CB -0.188 38.147 38.487 -0.254 0.000 0.986 288 N HN 0.374 nan 8.380 nan 0.000 0.428 289 K N 0.360 120.607 120.400 -0.254 0.000 2.097 289 K HA -0.034 4.281 4.320 -0.007 0.000 0.206 289 K C 1.685 178.341 176.600 0.092 0.000 1.049 289 K CA 0.660 56.898 56.287 -0.082 0.000 0.933 289 K CB -0.317 32.188 32.500 0.009 0.000 0.717 289 K HN 0.148 nan 8.250 nan 0.000 0.442 290 F N 1.797 121.623 119.950 -0.206 0.000 2.259 290 F HA -0.039 4.483 4.527 -0.008 0.000 0.298 290 F C 2.136 177.749 175.800 -0.311 0.000 1.088 290 F CA 0.758 58.605 58.000 -0.253 0.000 1.358 290 F CB -0.415 38.539 39.000 -0.077 0.000 1.040 290 F HN -0.033 nan 8.300 nan 0.000 0.505 291 K N 0.070 120.362 120.400 -0.181 0.000 2.057 291 K HA -0.162 4.154 4.320 -0.007 0.000 0.207 291 K C 1.689 178.197 176.600 -0.155 0.000 1.049 291 K CA 1.556 57.706 56.287 -0.228 0.000 0.931 291 K CB -0.223 32.065 32.500 -0.353 0.000 0.714 291 K HN 0.091 nan 8.250 nan 0.000 0.440 292 D N 0.953 121.266 120.400 -0.144 0.000 2.097 292 D HA -0.143 4.492 4.640 -0.007 0.000 0.195 292 D C 1.885 178.115 176.300 -0.118 0.000 0.989 292 D CA 1.063 55.003 54.000 -0.100 0.000 0.827 292 D CB -0.200 40.555 40.800 -0.075 0.000 0.966 292 D HN 0.159 nan 8.370 nan 0.000 0.456 293 I N 1.273 121.701 120.570 -0.237 0.000 2.163 293 I HA -0.298 3.867 4.170 -0.007 0.000 0.243 293 I C 2.515 178.462 176.117 -0.284 0.000 1.085 293 I CA 1.100 62.115 61.300 -0.476 0.000 1.347 293 I CB -0.285 37.142 38.000 -0.955 0.000 1.044 293 I HN -0.071 nan 8.210 nan 0.000 0.408 294 A N 0.920 123.627 122.820 -0.189 0.000 1.903 294 A HA -0.298 4.018 4.320 -0.007 0.000 0.219 294 A C 2.470 180.087 177.584 0.054 0.000 1.191 294 A CA 2.828 54.864 52.037 -0.003 0.000 0.638 294 A CB -0.961 18.045 19.000 0.011 0.000 0.823 294 A HN 0.569 nan 8.150 nan 0.000 0.451 295 S N -1.807 113.893 115.700 -0.001 0.000 2.436 295 S HA -0.077 4.389 4.470 -0.007 0.000 0.228 295 S C 1.763 176.378 174.600 0.025 0.000 1.014 295 S CA 1.444 59.650 58.200 0.009 0.000 0.950 295 S CB -0.934 62.260 63.200 -0.011 0.000 0.784 295 S HN 0.483 nan 8.310 nan 0.000 0.504 296 T N 3.210 117.787 114.554 0.039 0.000 2.788 296 T HA 0.095 4.440 4.350 -0.007 0.000 0.268 296 T C 1.619 176.393 174.700 0.122 0.000 1.044 296 T CA 1.300 63.457 62.100 0.095 0.000 1.139 296 T CB -0.516 68.450 68.868 0.163 0.000 0.867 296 T HN 0.323 nan 8.240 nan 0.000 0.454 297 L N 0.982 122.291 121.223 0.144 0.000 2.093 297 L HA -0.068 4.268 4.340 -0.007 0.000 0.208 297 L C 2.528 179.411 176.870 0.022 0.000 1.085 297 L CA 0.837 55.778 54.840 0.169 0.000 0.755 297 L CB -0.545 41.730 42.059 0.360 0.000 0.904 297 L HN 0.180 nan 8.230 nan 0.000 0.435 298 N N 0.417 119.107 118.700 -0.017 0.000 2.223 298 N HA -0.167 4.569 4.740 -0.007 0.000 0.185 298 N C 1.747 177.222 175.510 -0.058 0.000 1.016 298 N CA 1.207 54.200 53.050 -0.096 0.000 0.863 298 N CB -0.083 38.364 38.487 -0.067 0.000 0.983 298 N HN 0.304 nan 8.380 nan 0.000 0.429 299 K N 0.548 120.940 120.400 -0.013 0.000 2.296 299 K HA 0.160 4.475 4.320 -0.007 0.000 0.200 299 K C 0.474 177.076 176.600 0.002 0.000 1.048 299 K CA 0.075 56.361 56.287 -0.001 0.000 0.966 299 K CB 0.113 32.624 32.500 0.019 0.000 0.754 299 K HN 0.095 nan 8.250 nan 0.000 0.466 300 A N 1.413 124.238 122.820 0.008 0.000 2.488 300 A HA 0.021 4.337 4.320 -0.007 0.000 0.249 300 A C 0.647 178.233 177.584 0.002 0.000 1.083 300 A CA 0.148 52.195 52.037 0.016 0.000 0.768 300 A CB 0.373 19.391 19.000 0.029 0.000 1.017 300 A HN 0.038 nan 8.150 nan 0.000 0.496 301 K N 0.556 120.962 120.400 0.011 0.000 2.244 301 K HA 0.168 4.484 4.320 -0.007 0.000 0.200 301 K C 0.090 176.697 176.600 0.011 0.000 1.052 301 K CA 1.181 57.472 56.287 0.007 0.000 0.980 301 K CB 0.454 32.959 32.500 0.009 0.000 0.838 301 K HN 0.916 nan 8.250 nan 0.000 0.481 302 S N 0.024 115.737 115.700 0.021 0.000 2.654 302 S HA 0.099 4.565 4.470 -0.007 0.000 0.319 302 S C -1.680 172.952 174.600 0.052 0.000 0.523 302 S CA -0.589 57.631 58.200 0.034 0.000 0.618 302 S CB -0.870 62.349 63.200 0.032 0.000 0.948 302 S HN 0.220 nan 8.310 nan 0.000 0.604 303 I N 5.993 126.603 120.570 0.067 0.000 2.439 303 I HA 0.633 4.799 4.170 -0.007 0.000 0.285 303 I C -0.084 176.124 176.117 0.151 0.000 1.021 303 I CA -0.666 60.704 61.300 0.115 0.000 1.091 303 I CB 1.454 39.500 38.000 0.076 0.000 1.242 303 I HN 0.448 nan 8.210 nan 0.000 0.439 304 V N 7.067 127.091 119.914 0.185 0.000 2.924 304 V HA 0.717 4.833 4.120 -0.007 0.000 0.305 304 V C 0.864 177.076 176.094 0.196 0.000 1.073 304 V CA 0.715 63.102 62.300 0.144 0.000 1.098 304 V CB 0.481 32.358 31.823 0.091 0.000 1.000 304 V HN 1.091 nan 8.190 nan 0.000 0.484 305 G N 3.470 112.342 108.800 0.120 0.000 2.663 305 G HA2 -0.100 3.856 3.960 -0.007 0.000 0.686 305 G HA3 -0.100 3.856 3.960 -0.007 0.000 0.686 305 G C 0.082 175.061 174.900 0.132 0.000 1.288 305 G CA -0.122 45.050 45.100 0.119 0.000 0.836 305 G HN 0.755 nan 8.290 nan 0.000 0.584 306 T N 0.349 114.971 114.554 0.113 0.000 2.967 306 T HA 0.275 4.620 4.350 -0.007 0.000 0.238 306 T C 1.684 176.437 174.700 0.088 0.000 1.024 306 T CA 1.815 63.965 62.100 0.082 0.000 1.234 306 T CB -0.450 68.453 68.868 0.058 0.000 0.931 306 T HN 1.005 nan 8.240 nan 0.000 0.417 307 T N 1.684 116.295 114.554 0.094 0.000 2.788 307 T HA 0.589 4.935 4.350 -0.007 0.000 0.287 307 T C 0.137 174.891 174.700 0.091 0.000 1.007 307 T CA -0.097 62.045 62.100 0.070 0.000 1.005 307 T CB 0.544 69.444 68.868 0.054 0.000 1.012 307 T HN 0.839 nan 8.240 nan 0.000 0.530 308 A N 0.701 123.542 122.820 0.034 0.000 2.441 308 A HA 0.134 4.450 4.320 -0.007 0.000 0.686 308 A C 0.365 177.965 177.584 0.027 0.000 0.143 308 A CA -0.023 52.026 52.037 0.020 0.000 0.029 308 A CB -1.518 17.538 19.000 0.093 0.000 3.973 308 A HN 1.105 nan 8.150 nan 0.000 0.548 309 S N -0.848 114.870 115.700 0.030 0.000 2.693 309 S HA 0.557 5.023 4.470 -0.007 0.000 0.276 309 S C 1.349 175.955 174.600 0.009 0.000 1.192 309 S CA 0.105 58.322 58.200 0.028 0.000 0.994 309 S CB 1.028 64.250 63.200 0.036 0.000 1.012 309 S HN 2.048 nan 8.310 nan 0.000 0.550 310 L N 2.489 123.711 121.223 -0.001 0.000 2.083 310 L HA -0.025 4.311 4.340 -0.007 0.000 0.209 310 L C 2.340 179.201 176.870 -0.015 0.000 1.083 310 L CA 1.814 56.638 54.840 -0.027 0.000 0.752 310 L CB -0.739 41.317 42.059 -0.005 0.000 0.899 310 L HN 0.675 nan 8.230 nan 0.000 0.433 311 Q N -1.238 118.575 119.800 0.022 0.000 2.079 311 Q HA -0.247 4.089 4.340 -0.007 0.000 0.200 311 Q C 2.208 178.246 176.000 0.063 0.000 0.974 311 Q CA 1.976 57.806 55.803 0.045 0.000 0.840 311 Q CB -0.657 28.111 28.738 0.050 0.000 0.898 311 Q HN 0.646 nan 8.270 nan 0.000 0.430 312 Y N 0.918 121.177 120.300 -0.068 0.000 2.081 312 Y HA -0.256 4.289 4.550 -0.007 0.000 0.280 312 Y C 2.151 177.950 175.900 -0.169 0.000 1.163 312 Y CA 1.600 59.639 58.100 -0.103 0.000 1.135 312 Y CB -0.210 38.184 38.460 -0.110 0.000 0.970 312 Y HN 0.044 nan 8.280 nan 0.000 0.498 313 M N 0.128 119.556 119.600 -0.288 0.000 2.213 313 M HA -0.197 4.278 4.480 -0.007 0.000 0.263 313 M C 2.041 178.191 176.300 -0.250 0.000 1.062 313 M CA 1.596 56.604 55.300 -0.487 0.000 1.105 313 M CB -0.956 31.282 32.600 -0.603 0.000 1.385 313 M HN 0.249 nan 8.290 nan 0.000 0.417 314 K N 0.048 120.426 120.400 -0.037 0.000 2.057 314 K HA -0.119 4.197 4.320 -0.007 0.000 0.206 314 K C 1.647 178.346 176.600 0.165 0.000 1.050 314 K CA 1.394 57.806 56.287 0.208 0.000 0.935 314 K CB -0.146 32.507 32.500 0.255 0.000 0.715 314 K HN 0.430 nan 8.250 nan 0.000 0.439 315 N N -0.171 118.529 118.700 -0.001 0.000 2.396 315 N HA -0.091 4.645 4.740 -0.007 0.000 0.180 315 N C 1.461 176.808 175.510 -0.273 0.000 1.028 315 N CA 0.254 53.248 53.050 -0.093 0.000 0.893 315 N CB 0.289 38.749 38.487 -0.045 0.000 0.967 315 N HN -0.094 nan 8.380 nan 0.000 0.440 316 V N 0.158 119.772 119.914 -0.500 0.000 2.358 316 V HA -0.186 3.930 4.120 -0.007 0.000 0.246 316 V C 1.295 177.038 176.094 -0.585 0.000 1.047 316 V CA 1.587 63.475 62.300 -0.686 0.000 1.035 316 V CB -0.463 30.725 31.823 -1.058 0.000 0.658 316 V HN 0.258 nan 8.190 nan 0.000 0.452 317 F N -0.012 119.870 119.950 -0.113 0.000 2.387 317 F HA 0.096 4.619 4.527 -0.007 0.000 0.294 317 F C 2.244 178.026 175.800 -0.030 0.000 1.093 317 F CA 0.814 58.816 58.000 0.003 0.000 1.420 317 F CB -0.590 38.528 39.000 0.196 0.000 1.086 317 F HN -0.006 nan 8.300 nan 0.000 0.531 318 K N 0.812 121.172 120.400 -0.067 0.000 2.020 318 K HA -0.299 4.016 4.320 -0.007 0.000 0.212 318 K C 2.138 178.653 176.600 -0.141 0.000 1.050 318 K CA 2.172 58.273 56.287 -0.310 0.000 0.929 318 K CB -0.197 31.946 32.500 -0.596 0.000 0.714 318 K HN 0.155 nan 8.250 nan 0.000 0.443 319 E N 1.052 121.174 120.200 -0.131 0.000 2.031 319 E HA -0.221 4.125 4.350 -0.007 0.000 0.193 319 E C 1.932 178.497 176.600 -0.058 0.000 0.994 319 E CA 1.896 58.243 56.400 -0.090 0.000 0.800 319 E CB -0.114 29.517 29.700 -0.115 0.000 0.752 319 E HN 0.283 nan 8.360 nan 0.000 0.447 320 K N -0.980 119.350 120.400 -0.117 0.000 2.034 320 K HA -0.222 4.094 4.320 -0.007 0.000 0.214 320 K C 1.504 178.025 176.600 -0.132 0.000 1.051 320 K CA 1.931 58.102 56.287 -0.195 0.000 0.931 320 K CB -0.340 31.892 32.500 -0.447 0.000 0.715 320 K HN 0.263 nan 8.250 nan 0.000 0.446 321 Y N 0.159 120.505 120.300 0.076 0.000 2.466 321 Y HA 0.293 4.839 4.550 -0.007 0.000 0.272 321 Y C 0.018 175.990 175.900 0.121 0.000 1.169 321 Y CA 0.044 58.187 58.100 0.072 0.000 1.285 321 Y CB 0.290 38.659 38.460 -0.151 0.000 1.078 321 Y HN 0.035 nan 8.280 nan 0.000 0.523 322 L N 0.497 121.817 121.223 0.162 0.000 3.533 322 L HA -0.265 4.070 4.340 -0.007 0.000 0.477 322 L C -0.929 176.007 176.870 0.110 0.000 1.306 322 L CA 0.030 54.941 54.840 0.119 0.000 0.850 322 L CB -1.794 40.354 42.059 0.147 0.000 1.654 322 L HN 0.171 nan 8.230 nan 0.000 0.863 323 L N -0.300 120.934 121.223 0.019 0.000 2.350 323 L HA 0.380 4.716 4.340 -0.007 0.000 0.275 323 L C 1.109 177.948 176.870 -0.051 0.000 1.099 323 L CA -0.037 54.785 54.840 -0.029 0.000 0.808 323 L CB 1.559 43.502 42.059 -0.194 0.000 1.149 323 L HN 0.149 nan 8.230 nan 0.000 0.442 324 S N 1.595 117.314 115.700 0.033 0.000 2.603 324 S HA 0.258 4.724 4.470 -0.007 0.000 0.268 324 S C -0.270 174.402 174.600 0.120 0.000 1.317 324 S CA -0.525 57.714 58.200 0.064 0.000 1.012 324 S CB 1.163 64.416 63.200 0.088 0.000 0.926 324 S HN 0.568 nan 8.310 nan 0.000 0.539 325 E N 1.368 121.660 120.200 0.153 0.000 2.274 325 E HA 0.241 4.586 4.350 -0.007 0.000 0.269 325 E C -1.522 175.173 176.600 0.159 0.000 0.891 325 E CA -0.731 55.829 56.400 0.265 0.000 0.784 325 E CB 0.986 30.893 29.700 0.346 0.000 1.225 325 E HN 0.691 nan 8.360 nan 0.000 0.412 326 D N 1.881 122.359 120.400 0.130 0.000 2.433 326 D HA 0.014 4.650 4.640 -0.007 0.000 0.255 326 D C 1.359 177.697 176.300 0.064 0.000 1.226 326 D CA 0.158 54.206 54.000 0.079 0.000 1.015 326 D CB 0.431 41.267 40.800 0.059 0.000 1.091 326 D HN 0.439 nan 8.370 nan 0.000 0.527 327 T N -3.274 111.307 114.554 0.045 0.000 2.803 327 T HA -0.235 4.111 4.350 -0.007 0.000 0.269 327 T C 1.749 176.464 174.700 0.026 0.000 1.052 327 T CA 1.548 63.669 62.100 0.035 0.000 1.136 327 T CB -0.682 68.202 68.868 0.027 0.000 0.864 327 T HN 0.402 nan 8.240 nan 0.000 0.467 328 S N 0.585 116.296 115.700 0.019 0.000 2.607 328 S HA 0.346 4.812 4.470 -0.007 0.000 0.224 328 S C 1.662 176.254 174.600 -0.014 0.000 0.969 328 S CA 0.632 58.833 58.200 0.002 0.000 0.927 328 S CB -1.139 62.059 63.200 -0.005 0.000 0.772 328 S HN 1.304 nan 8.310 nan 0.000 0.533 329 G N 0.950 109.752 108.800 0.004 0.000 2.137 329 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.237 329 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.237 329 G C -0.138 174.679 174.900 -0.139 0.000 1.002 329 G CA 0.185 45.269 45.100 -0.026 0.000 0.702 329 G HN 0.569 nan 8.290 nan 0.000 0.515 330 K N 0.157 120.525 120.400 -0.054 0.000 2.183 330 K HA 0.588 4.904 4.320 -0.007 0.000 0.274 330 K C -0.235 176.440 176.600 0.126 0.000 1.009 330 K CA -0.787 55.452 56.287 -0.080 0.000 0.888 330 K CB 0.341 32.827 32.500 -0.025 0.000 1.078 330 K HN -0.048 nan 8.250 nan 0.000 0.459 331 F N 1.335 121.297 119.950 0.019 0.000 2.384 331 F HA 0.263 4.786 4.527 -0.007 0.000 0.338 331 F C 1.011 176.818 175.800 0.011 0.000 1.103 331 F CA -0.748 57.266 58.000 0.023 0.000 1.157 331 F CB 1.275 40.292 39.000 0.027 0.000 1.167 331 F HN 0.472 nan 8.300 nan 0.000 0.529 332 S N 0.359 116.185 115.700 0.210 0.000 2.607 332 S HA 0.774 5.240 4.470 -0.007 0.000 0.273 332 S C -1.466 173.187 174.600 0.088 0.000 1.148 332 S CA -0.965 57.299 58.200 0.106 0.000 0.833 332 S CB 1.592 64.843 63.200 0.085 0.000 1.130 332 S HN 0.252 nan 8.310 nan 0.000 0.470 333 V N 1.946 121.891 119.914 0.052 0.000 2.383 333 V HA 0.400 4.516 4.120 -0.007 0.000 0.275 333 V C -0.201 175.991 176.094 0.163 0.000 1.036 333 V CA -0.337 62.024 62.300 0.102 0.000 0.889 333 V CB 0.876 32.706 31.823 0.013 0.000 0.985 333 V HN 0.997 nan 8.190 nan 0.000 0.459 334 D N 3.682 124.201 120.400 0.198 0.000 2.277 334 D HA 0.240 4.875 4.640 -0.007 0.000 0.249 334 D C 1.026 177.482 176.300 0.261 0.000 1.134 334 D CA -0.307 53.809 54.000 0.192 0.000 0.863 334 D CB 1.290 42.175 40.800 0.142 0.000 1.143 334 D HN 0.446 nan 8.370 nan 0.000 0.458 335 K N 2.704 123.232 120.400 0.212 0.000 2.097 335 K HA -0.072 4.243 4.320 -0.007 0.000 0.206 335 K C 1.505 178.189 176.600 0.139 0.000 1.049 335 K CA 0.748 57.118 56.287 0.139 0.000 0.933 335 K CB 0.041 32.534 32.500 -0.011 0.000 0.717 335 K HN 0.494 nan 8.250 nan 0.000 0.442 336 L N 1.380 122.668 121.223 0.108 0.000 2.109 336 L HA -0.084 4.252 4.340 -0.007 0.000 0.207 336 L C 1.949 178.877 176.870 0.097 0.000 1.086 336 L CA 1.645 56.531 54.840 0.077 0.000 0.760 336 L CB -0.880 41.209 42.059 0.050 0.000 0.910 336 L HN 0.149 nan 8.230 nan 0.000 0.437 337 K N -0.838 119.643 120.400 0.136 0.000 2.147 337 K HA -0.204 4.112 4.320 -0.007 0.000 0.205 337 K C 2.073 178.796 176.600 0.206 0.000 1.049 337 K CA 1.253 57.630 56.287 0.151 0.000 0.936 337 K CB -0.205 32.394 32.500 0.165 0.000 0.722 337 K HN 0.112 nan 8.250 nan 0.000 0.446 338 F N 2.524 122.556 119.950 0.138 0.000 2.098 338 F HA -0.151 4.372 4.527 -0.007 0.000 0.294 338 F C 1.742 177.601 175.800 0.098 0.000 1.107 338 F CA 1.430 59.526 58.000 0.160 0.000 1.234 338 F CB -0.205 38.900 39.000 0.175 0.000 1.002 338 F HN -0.049 nan 8.300 nan 0.000 0.472 339 D N 0.777 121.176 120.400 -0.001 0.000 2.133 339 D HA -0.236 4.400 4.640 -0.007 0.000 0.195 339 D C 2.205 178.436 176.300 -0.115 0.000 0.997 339 D CA 1.436 55.378 54.000 -0.096 0.000 0.840 339 D CB -0.404 40.400 40.800 0.007 0.000 0.947 339 D HN 0.355 nan 8.370 nan 0.000 0.452 340 K N 0.143 120.505 120.400 -0.063 0.000 1.985 340 K HA -0.171 4.145 4.320 -0.007 0.000 0.210 340 K C 2.173 178.691 176.600 -0.137 0.000 1.047 340 K CA 0.795 57.036 56.287 -0.076 0.000 0.932 340 K CB -0.268 32.216 32.500 -0.028 0.000 0.716 340 K HN 0.006 nan 8.250 nan 0.000 0.439 341 L N 0.651 121.803 121.223 -0.119 0.000 2.017 341 L HA -0.185 4.151 4.340 -0.007 0.000 0.208 341 L C 2.209 178.919 176.870 -0.267 0.000 1.073 341 L CA 1.748 56.495 54.840 -0.156 0.000 0.745 341 L CB -0.949 41.109 42.059 -0.001 0.000 0.894 341 L HN 0.278 nan 8.230 nan 0.000 0.432 342 Y N 0.483 120.489 120.300 -0.489 0.000 2.128 342 Y HA -0.305 4.241 4.550 -0.007 0.000 0.284 342 Y C 2.747 178.429 175.900 -0.363 0.000 1.154 342 Y CA 2.556 60.332 58.100 -0.540 0.000 1.149 342 Y CB -0.180 37.721 38.460 -0.932 0.000 0.976 342 Y HN 0.223 nan 8.280 nan 0.000 0.505 343 K N -0.556 119.710 120.400 -0.224 0.000 2.103 343 K HA -0.201 4.115 4.320 -0.007 0.000 0.204 343 K C 2.123 178.523 176.600 -0.334 0.000 1.052 343 K CA 1.429 57.592 56.287 -0.208 0.000 0.945 343 K CB -0.208 32.223 32.500 -0.114 0.000 0.722 343 K HN 0.345 nan 8.250 nan 0.000 0.443 344 M N 1.232 120.589 119.600 -0.405 0.000 2.086 344 M HA -0.117 4.359 4.480 -0.007 0.000 0.261 344 M C 1.815 177.581 176.300 -0.890 0.000 1.067 344 M CA 1.532 56.444 55.300 -0.647 0.000 1.116 344 M CB -0.185 32.056 32.600 -0.598 0.000 1.348 344 M HN 0.136 nan 8.290 nan 0.000 0.407 345 L N -1.206 119.636 121.223 -0.635 0.000 2.141 345 L HA -0.155 4.181 4.340 -0.007 0.000 0.209 345 L C 2.078 178.819 176.870 -0.214 0.000 1.094 345 L CA 1.681 56.274 54.840 -0.412 0.000 0.763 345 L CB -0.922 40.953 42.059 -0.307 0.000 0.908 345 L HN 0.524 nan 8.230 nan 0.000 0.437 346 T N -5.669 108.676 114.554 -0.349 0.000 2.990 346 T HA 0.112 4.458 4.350 -0.007 0.000 0.249 346 T C 1.429 176.023 174.700 -0.177 0.000 1.039 346 T CA 0.045 61.980 62.100 -0.275 0.000 1.036 346 T CB 0.368 68.911 68.868 -0.542 0.000 0.994 346 T HN 0.248 nan 8.240 nan 0.000 0.489 347 E N -0.109 119.967 120.200 -0.205 0.000 2.441 347 E HA 0.290 4.636 4.350 -0.007 0.000 0.212 347 E C 1.323 177.833 176.600 -0.151 0.000 0.840 347 E CA -0.182 56.129 56.400 -0.149 0.000 1.143 347 E CB 0.574 30.196 29.700 -0.130 0.000 1.153 347 E HN 0.232 nan 8.360 nan 0.000 0.539 348 I N 0.491 120.926 120.570 -0.224 0.000 2.385 348 I HA -0.062 4.103 4.170 -0.007 0.000 0.244 348 I C 0.544 176.620 176.117 -0.069 0.000 1.089 348 I CA 0.894 62.073 61.300 -0.201 0.000 1.410 348 I CB -0.654 37.156 38.000 -0.316 0.000 1.117 348 I HN 0.035 nan 8.210 nan 0.000 0.429 349 Y N 3.643 123.847 120.300 -0.159 0.000 2.573 349 Y HA 0.315 4.860 4.550 -0.008 0.000 0.346 349 Y C 0.984 176.838 175.900 -0.076 0.000 1.198 349 Y CA -1.226 56.809 58.100 -0.109 0.000 1.627 349 Y CB -1.209 37.195 38.460 -0.094 0.000 1.457 349 Y HN 0.107 nan 8.280 nan 0.000 0.483 350 T N -2.596 112.004 114.554 0.078 0.000 2.900 350 T HA 0.280 4.625 4.350 -0.007 0.000 0.295 350 T C 0.925 175.644 174.700 0.032 0.000 1.044 350 T CA -0.940 61.156 62.100 -0.008 0.000 0.995 350 T CB 2.231 71.055 68.868 -0.074 0.000 1.072 350 T HN 0.519 nan 8.240 nan 0.000 0.473 351 E N 1.042 121.197 120.200 -0.076 0.000 2.130 351 E HA -0.292 4.054 4.350 -0.007 0.000 0.196 351 E C 1.263 177.752 176.600 -0.184 0.000 0.998 351 E CA 2.046 58.393 56.400 -0.088 0.000 0.806 351 E CB -0.178 29.430 29.700 -0.153 0.000 0.738 351 E HN 0.825 nan 8.360 nan 0.000 0.459 352 D N -0.182 119.997 120.400 -0.368 0.000 2.144 352 D HA -0.147 4.489 4.640 -0.007 0.000 0.199 352 D C 1.712 177.930 176.300 -0.137 0.000 0.984 352 D CA 1.293 55.103 54.000 -0.317 0.000 0.834 352 D CB -0.037 40.569 40.800 -0.323 0.000 0.955 352 D HN 0.170 nan 8.370 nan 0.000 0.465 353 N N -0.698 117.940 118.700 -0.103 0.000 2.270 353 N HA -0.099 4.637 4.740 -0.007 0.000 0.181 353 N C 1.554 177.005 175.510 -0.098 0.000 1.016 353 N CA 0.431 53.429 53.050 -0.087 0.000 0.870 353 N CB -0.299 38.113 38.487 -0.125 0.000 0.979 353 N HN 0.263 nan 8.380 nan 0.000 0.431 354 F N 1.418 121.296 119.950 -0.120 0.000 2.134 354 F HA -0.145 4.378 4.527 -0.006 0.000 0.299 354 F C 2.402 178.165 175.800 -0.062 0.000 1.097 354 F CA 0.685 58.569 58.000 -0.192 0.000 1.264 354 F CB -0.694 38.201 39.000 -0.176 0.000 1.001 354 F HN -0.199 nan 8.300 nan 0.000 0.479 355 V N 0.297 120.311 119.914 0.166 0.000 2.278 355 V HA -0.385 3.731 4.120 -0.007 0.000 0.251 355 V C 2.220 178.378 176.094 0.106 0.000 1.062 355 V CA 2.161 64.547 62.300 0.142 0.000 1.038 355 V CB -0.797 31.037 31.823 0.017 0.000 0.646 355 V HN 0.334 nan 8.190 nan 0.000 0.447 356 K N -0.924 119.495 120.400 0.033 0.000 2.097 356 K HA -0.136 4.179 4.320 -0.007 0.000 0.206 356 K C 2.073 178.631 176.600 -0.069 0.000 1.049 356 K CA 1.697 57.967 56.287 -0.029 0.000 0.933 356 K CB -0.315 32.134 32.500 -0.087 0.000 0.717 356 K HN 0.399 nan 8.250 nan 0.000 0.442 357 F N -0.367 119.472 119.950 -0.185 0.000 2.234 357 F HA -0.038 4.485 4.527 -0.007 0.000 0.296 357 F C 1.810 177.531 175.800 -0.132 0.000 1.089 357 F CA 0.927 58.779 58.000 -0.247 0.000 1.343 357 F CB -0.001 38.712 39.000 -0.477 0.000 1.040 357 F HN -0.107 nan 8.300 nan 0.000 0.498 358 F N 0.308 120.372 119.950 0.190 0.000 2.293 358 F HA 0.037 4.559 4.527 -0.008 0.000 0.297 358 F C 1.004 176.874 175.800 0.116 0.000 1.089 358 F CA 0.364 58.447 58.000 0.138 0.000 1.377 358 F CB -0.828 38.259 39.000 0.145 0.000 1.051 358 F HN -0.211 nan 8.300 nan 0.000 0.511 359 K N 0.384 120.951 120.400 0.279 0.000 3.372 359 K HA -0.111 4.205 4.320 -0.007 0.000 0.272 359 K C -0.552 176.279 176.600 0.385 0.000 1.037 359 K CA 0.424 56.859 56.287 0.248 0.000 0.777 359 K CB -2.175 30.426 32.500 0.169 0.000 1.347 359 K HN 0.216 nan 8.250 nan 0.000 0.460 360 V N -2.773 117.338 119.914 0.327 0.000 3.177 360 V HA 0.706 4.822 4.120 -0.007 0.000 0.319 360 V C 0.159 176.222 176.094 -0.053 0.000 1.125 360 V CA -1.426 61.050 62.300 0.294 0.000 1.029 360 V CB 1.722 33.698 31.823 0.255 0.000 1.119 360 V HN 0.141 nan 8.190 nan 0.000 0.452 361 L N 2.149 123.181 121.223 -0.317 0.000 2.360 361 L HA 0.718 5.054 4.340 -0.007 0.000 0.271 361 L C -0.304 176.455 176.870 -0.185 0.000 1.057 361 L CA 0.365 54.897 54.840 -0.512 0.000 0.803 361 L CB 1.146 42.698 42.059 -0.845 0.000 1.207 361 L HN 1.098 nan 8.230 nan 0.000 0.445 362 N N 0.130 118.572 118.700 -0.431 0.000 2.823 362 N HA 0.437 5.173 4.740 -0.007 0.000 0.251 362 N C -1.385 173.532 175.510 -0.988 0.000 1.392 362 N CA -0.805 51.810 53.050 -0.725 0.000 0.864 362 N CB 1.660 39.992 38.487 -0.259 0.000 1.481 362 N HN 0.547 nan 8.380 nan 0.000 0.508 363 R N 0.937 120.837 120.500 -0.999 0.000 2.738 363 R HA 0.281 4.617 4.340 -0.007 0.000 0.268 363 R C -0.061 176.225 176.300 -0.023 0.000 1.062 363 R CA -0.189 55.641 56.100 -0.451 0.000 1.158 363 R CB 0.468 30.614 30.300 -0.256 0.000 1.046 363 R HN 0.428 nan 8.270 nan 0.000 0.493 364 K N 0.002 120.426 120.400 0.041 0.000 2.323 364 K HA 0.067 4.382 4.320 -0.007 0.000 0.197 364 K C 0.545 177.315 176.600 0.285 0.000 1.043 364 K CA 0.683 57.073 56.287 0.171 0.000 0.997 364 K CB 0.369 32.926 32.500 0.096 0.000 0.807 364 K HN 0.737 nan 8.250 nan 0.000 0.497 365 T N -1.655 112.904 114.554 0.009 0.000 2.903 365 T HA 0.257 4.603 4.350 -0.007 0.000 0.299 365 T C 0.022 174.306 174.700 -0.693 0.000 1.093 365 T CA -0.720 61.202 62.100 -0.296 0.000 1.002 365 T CB 1.084 69.928 68.868 -0.040 0.000 1.127 365 T HN 0.108 nan 8.240 nan 0.000 0.488 366 Y N 3.186 122.852 120.300 -1.057 0.000 2.314 366 Y HA 0.140 4.686 4.550 -0.007 0.000 0.293 366 Y C 1.868 177.624 175.900 -0.240 0.000 1.129 366 Y CA 1.414 59.123 58.100 -0.653 0.000 1.201 366 Y CB -0.168 38.049 38.460 -0.405 0.000 0.999 366 Y HN 0.620 nan 8.280 nan 0.000 0.541 367 L N 0.160 121.354 121.223 -0.049 0.000 2.187 367 L HA -0.221 4.115 4.340 -0.007 0.000 0.213 367 L C 0.407 177.255 176.870 -0.036 0.000 1.100 367 L CA 0.571 55.414 54.840 0.004 0.000 0.765 367 L CB -1.092 41.017 42.059 0.083 0.000 0.904 367 L HN 0.145 nan 8.230 nan 0.000 0.437 368 N N 1.748 120.379 118.700 -0.115 0.000 2.315 368 N HA -0.034 4.702 4.740 -0.007 0.000 0.270 368 N C -0.321 175.079 175.510 -0.182 0.000 1.329 368 N CA 0.263 53.207 53.050 -0.177 0.000 0.860 368 N CB 0.034 38.410 38.487 -0.185 0.000 1.095 368 N HN 0.073 nan 8.380 nan 0.000 0.487 369 F N 0.021 119.909 119.950 -0.103 0.000 2.389 369 F HA 0.402 4.925 4.527 -0.007 0.000 0.337 369 F C 0.589 176.342 175.800 -0.078 0.000 1.112 369 F CA -1.148 56.780 58.000 -0.121 0.000 1.192 369 F CB 0.460 39.408 39.000 -0.086 0.000 1.185 369 F HN 0.212 nan 8.300 nan 0.000 0.552 370 D N 2.177 122.584 120.400 0.010 0.000 2.372 370 D HA 0.115 4.751 4.640 -0.007 0.000 0.243 370 D C 0.231 176.591 176.300 0.099 0.000 1.121 370 D CA -0.004 54.000 54.000 0.007 0.000 0.898 370 D CB 1.398 42.189 40.800 -0.015 0.000 1.202 370 D HN 0.725 nan 8.370 nan 0.000 0.428 371 K N -0.252 120.183 120.400 0.059 0.000 2.412 371 K HA 0.404 4.719 4.320 -0.007 0.000 0.202 371 K C -0.041 176.573 176.600 0.024 0.000 1.102 371 K CA -0.150 56.179 56.287 0.070 0.000 1.027 371 K CB 1.230 33.724 32.500 -0.009 0.000 0.931 371 K HN 0.430 nan 8.250 nan 0.000 0.557 372 A N 0.393 123.207 122.820 -0.010 0.000 2.586 372 A HA 0.651 4.967 4.320 -0.007 0.000 0.290 372 A C -1.648 175.798 177.584 -0.231 0.000 1.086 372 A CA -0.625 51.293 52.037 -0.198 0.000 0.665 372 A CB 1.552 20.354 19.000 -0.330 0.000 1.279 372 A HN -0.114 nan 8.150 nan 0.000 0.423 373 V N 0.362 119.982 119.914 -0.491 0.000 2.686 373 V HA 0.682 4.798 4.120 -0.007 0.000 0.306 373 V C -1.344 174.388 176.094 -0.604 0.000 1.065 373 V CA -0.337 61.741 62.300 -0.370 0.000 0.894 373 V CB 1.442 33.136 31.823 -0.213 0.000 1.004 373 V HN 0.732 nan 8.190 nan 0.000 0.424 374 F N 1.993 121.897 119.950 -0.078 0.000 2.561 374 F HA 0.716 5.239 4.527 -0.007 0.000 0.321 374 F C 0.092 175.852 175.800 -0.067 0.000 1.065 374 F CA -1.005 56.971 58.000 -0.040 0.000 0.934 374 F CB 1.929 40.965 39.000 0.060 0.000 1.215 374 F HN 0.290 nan 8.300 nan 0.000 0.471 375 K N 3.159 123.582 120.400 0.038 0.000 2.172 375 K HA 0.696 5.011 4.320 -0.007 0.000 0.276 375 K C -0.986 175.503 176.600 -0.185 0.000 1.013 375 K CA -0.311 55.817 56.287 -0.265 0.000 0.913 375 K CB 0.613 32.949 32.500 -0.273 0.000 1.055 375 K HN 0.638 nan 8.250 nan 0.000 0.461 376 I N -0.300 120.095 120.570 -0.292 0.000 2.969 376 I HA 0.616 4.782 4.170 -0.007 0.000 0.307 376 I C -1.233 174.747 176.117 -0.228 0.000 1.149 376 I CA -1.053 60.110 61.300 -0.229 0.000 1.008 376 I CB 2.467 40.398 38.000 -0.115 0.000 1.232 376 I HN 0.425 nan 8.210 nan 0.000 0.435 377 N N 2.975 121.571 118.700 -0.174 0.000 2.504 377 N HA 0.441 5.176 4.740 -0.007 0.000 0.280 377 N C -0.631 174.798 175.510 -0.135 0.000 1.052 377 N CA -0.473 52.489 53.050 -0.146 0.000 0.887 377 N CB 1.804 40.225 38.487 -0.110 0.000 1.323 377 N HN 0.848 nan 8.380 nan 0.000 0.509 378 I N 3.030 123.478 120.570 -0.204 0.000 3.603 378 I HA 0.063 4.229 4.170 -0.007 0.000 0.297 378 I C 1.488 177.504 176.117 -0.167 0.000 1.269 378 I CA 0.374 61.469 61.300 -0.341 0.000 1.361 378 I CB 0.550 38.160 38.000 -0.652 0.000 1.063 378 I HN 0.412 nan 8.210 nan 0.000 0.448 379 V N 1.472 121.326 119.914 -0.100 0.000 2.488 379 V HA 0.032 4.148 4.120 -0.007 0.000 0.246 379 V C -1.758 174.332 176.094 -0.007 0.000 1.046 379 V CA 0.725 62.999 62.300 -0.043 0.000 1.053 379 V CB -1.532 30.270 31.823 -0.036 0.000 0.679 379 V HN 0.234 nan 8.190 nan 0.000 0.458 380 P HA 0.123 nan 4.420 nan 0.000 0.276 380 P C 0.514 177.829 177.300 0.025 0.000 1.230 380 P CA 0.122 63.226 63.100 0.007 0.000 0.776 380 P CB 0.743 32.443 31.700 -0.000 0.000 0.888 381 K N 2.461 122.875 120.400 0.024 0.000 2.097 381 K HA -0.118 4.197 4.320 -0.007 0.000 0.206 381 K C 1.507 178.122 176.600 0.025 0.000 1.049 381 K CA 1.643 57.946 56.287 0.028 0.000 0.933 381 K CB -0.396 32.116 32.500 0.020 0.000 0.717 381 K HN 0.357 nan 8.250 nan 0.000 0.442 382 V N -0.693 119.233 119.914 0.021 0.000 2.720 382 V HA -0.157 3.959 4.120 -0.007 0.000 0.256 382 V C 1.144 177.260 176.094 0.035 0.000 1.082 382 V CA 1.732 64.044 62.300 0.021 0.000 1.101 382 V CB -0.545 31.286 31.823 0.013 0.000 0.693 382 V HN 0.238 nan 8.190 nan 0.000 0.479 383 N N -1.207 117.521 118.700 0.047 0.000 2.402 383 N HA 0.179 4.915 4.740 -0.007 0.000 0.174 383 N C -0.140 175.463 175.510 0.155 0.000 1.027 383 N CA 0.778 53.881 53.050 0.088 0.000 0.891 383 N CB 0.265 38.790 38.487 0.063 0.000 1.016 383 N HN 0.748 nan 8.380 nan 0.000 0.439 384 Y N -0.289 119.960 120.300 -0.085 0.000 2.465 384 Y HA 0.335 4.881 4.550 -0.006 0.000 0.323 384 Y C -1.386 174.431 175.900 -0.139 0.000 1.191 384 Y CA -1.098 56.880 58.100 -0.203 0.000 1.082 384 Y CB 0.952 39.170 38.460 -0.402 0.000 1.334 384 Y HN -0.041 nan 8.280 nan 0.000 0.449 385 T N 2.791 117.124 114.554 -0.369 0.000 2.907 385 T HA 0.459 4.805 4.350 -0.007 0.000 0.292 385 T C 0.923 175.463 174.700 -0.267 0.000 1.043 385 T CA -0.681 61.311 62.100 -0.181 0.000 1.003 385 T CB 1.613 70.434 68.868 -0.079 0.000 1.084 385 T HN 0.644 nan 8.240 nan 0.000 0.483 386 I N 0.025 120.551 120.570 -0.073 0.000 2.087 386 I HA -0.235 3.930 4.170 -0.007 0.000 0.240 386 I C 2.025 178.032 176.117 -0.184 0.000 1.054 386 I CA 1.948 63.187 61.300 -0.102 0.000 1.311 386 I CB -0.381 37.591 38.000 -0.047 0.000 1.024 386 I HN 0.713 nan 8.210 nan 0.000 0.402 387 Y N -0.178 120.088 120.300 -0.056 0.000 2.263 387 Y HA -0.173 4.374 4.550 -0.005 0.000 0.292 387 Y C 2.027 177.887 175.900 -0.067 0.000 1.130 387 Y CA 1.239 59.323 58.100 -0.026 0.000 1.179 387 Y CB 0.051 38.507 38.460 -0.006 0.000 0.998 387 Y HN 0.189 nan 8.280 nan 0.000 0.532 388 D N -1.740 118.634 120.400 -0.043 0.000 2.441 388 D HA 0.204 4.839 4.640 -0.007 0.000 0.210 388 D C 1.416 177.547 176.300 -0.281 0.000 1.102 388 D CA 0.989 54.930 54.000 -0.098 0.000 0.840 388 D CB 0.536 41.300 40.800 -0.059 0.000 0.990 388 D HN 0.334 nan 8.370 nan 0.000 0.505 389 G N 1.398 109.799 108.800 -0.666 0.000 2.547 389 G HA2 -0.376 3.580 3.960 -0.007 0.000 0.271 389 G HA3 -0.376 3.580 3.960 -0.007 0.000 0.271 389 G C 0.755 175.097 174.900 -0.931 0.000 1.209 389 G CA 0.167 44.509 45.100 -1.263 0.000 0.959 389 G HN 0.174 nan 8.290 nan 0.000 0.563 390 F N 1.612 121.446 119.950 -0.193 0.000 2.234 390 F HA 0.098 4.620 4.527 -0.007 0.000 0.299 390 F C 2.107 177.923 175.800 0.028 0.000 1.087 390 F CA 1.309 59.340 58.000 0.052 0.000 1.340 390 F CB -0.222 38.917 39.000 0.233 0.000 1.031 390 F HN 0.190 nan 8.300 nan 0.000 0.500 391 N N 2.082 120.888 118.700 0.176 0.000 3.193 391 N HA 0.086 4.822 4.740 -0.007 0.000 0.312 391 N C -0.353 175.179 175.510 0.038 0.000 1.261 391 N CA 0.174 53.296 53.050 0.119 0.000 1.208 391 N CB -0.427 38.131 38.487 0.118 0.000 1.471 391 N HN 0.194 nan 8.380 nan 0.000 0.548 392 L N 1.380 122.626 121.223 0.038 0.000 2.455 392 L HA 0.096 4.432 4.340 -0.007 0.000 0.272 392 L C 1.429 178.300 176.870 0.002 0.000 1.174 392 L CA -0.307 54.537 54.840 0.007 0.000 0.869 392 L CB 0.305 42.374 42.059 0.016 0.000 1.130 392 L HN 0.250 nan 8.230 nan 0.000 0.474 393 R N 2.299 122.794 120.500 -0.008 0.000 2.679 393 R HA 0.089 4.425 4.340 -0.007 0.000 0.269 393 R C 0.345 176.639 176.300 -0.011 0.000 1.076 393 R CA -0.626 55.465 56.100 -0.014 0.000 1.160 393 R CB 0.146 30.435 30.300 -0.018 0.000 1.054 393 R HN 0.633 nan 8.270 nan 0.000 0.507 394 N N -0.397 118.294 118.700 -0.014 0.000 2.716 394 N HA -0.193 4.543 4.740 -0.007 0.000 0.250 394 N C -1.433 174.074 175.510 -0.005 0.000 1.033 394 N CA 1.651 54.694 53.050 -0.011 0.000 0.727 394 N CB -0.668 37.811 38.487 -0.013 0.000 0.950 394 N HN 0.919 nan 8.380 nan 0.000 0.541 395 T N -4.217 110.336 114.554 -0.002 0.000 2.812 395 T HA 0.363 4.709 4.350 -0.007 0.000 0.294 395 T C 1.156 175.859 174.700 0.005 0.000 1.159 395 T CA -0.382 61.721 62.100 0.005 0.000 1.008 395 T CB 0.752 69.628 68.868 0.014 0.000 1.289 395 T HN 0.168 nan 8.240 nan 0.000 0.514 396 N N 0.499 119.204 118.700 0.009 0.000 2.520 396 N HA -0.056 4.680 4.740 -0.007 0.000 0.185 396 N C 1.470 176.991 175.510 0.018 0.000 1.068 396 N CA 0.515 53.570 53.050 0.010 0.000 0.911 396 N CB -0.311 38.182 38.487 0.010 0.000 0.961 396 N HN 0.568 nan 8.380 nan 0.000 0.446 397 L N 0.248 121.489 121.223 0.029 0.000 2.492 397 L HA 0.143 4.479 4.340 -0.007 0.000 0.223 397 L C 2.621 179.513 176.870 0.036 0.000 1.132 397 L CA 0.225 55.096 54.840 0.052 0.000 0.850 397 L CB -0.208 41.898 42.059 0.078 0.000 0.966 397 L HN 0.167 nan 8.230 nan 0.000 0.454 398 A N 0.591 123.414 122.820 0.005 0.000 1.930 398 A HA 0.135 4.451 4.320 -0.007 0.000 0.217 398 A C 1.423 178.964 177.584 -0.072 0.000 1.175 398 A CA 1.127 53.149 52.037 -0.025 0.000 0.627 398 A CB -0.306 18.678 19.000 -0.027 0.000 0.815 398 A HN 0.317 nan 8.150 nan 0.000 0.443 399 A N -1.332 121.452 122.820 -0.060 0.000 2.304 399 A HA 0.510 4.826 4.320 -0.007 0.000 0.301 399 A C 0.554 178.083 177.584 -0.093 0.000 1.132 399 A CA -0.170 51.811 52.037 -0.093 0.000 0.819 399 A CB 0.149 19.119 19.000 -0.049 0.000 1.094 399 A HN 0.481 nan 8.150 nan 0.000 0.492 400 N N -0.287 118.313 118.700 -0.166 0.000 2.708 400 N HA -0.224 4.512 4.740 -0.007 0.000 0.251 400 N C -0.374 175.229 175.510 0.156 0.000 1.123 400 N CA 1.649 54.681 53.050 -0.031 0.000 0.739 400 N CB -1.751 36.780 38.487 0.074 0.000 1.113 400 N HN 1.046 nan 8.380 nan 0.000 0.561 401 F N -2.087 117.922 119.950 0.098 0.000 3.080 401 F HA -0.250 4.273 4.527 -0.006 0.000 0.292 401 F C 1.146 177.068 175.800 0.204 0.000 0.891 401 F CA 0.434 58.513 58.000 0.130 0.000 1.086 401 F CB -2.089 36.944 39.000 0.055 0.000 1.095 401 F HN 0.139 nan 8.300 nan 0.000 0.633 402 N N 0.462 119.302 118.700 0.234 0.000 2.396 402 N HA -0.023 4.713 4.740 -0.007 0.000 0.180 402 N C 2.137 177.743 175.510 0.159 0.000 1.028 402 N CA 1.112 54.265 53.050 0.171 0.000 0.893 402 N CB -0.264 38.278 38.487 0.093 0.000 0.967 402 N HN 0.617 nan 8.380 nan 0.000 0.440 403 G N 0.580 109.503 108.800 0.206 0.000 2.422 403 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.218 403 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.218 403 G C 1.416 176.476 174.900 0.267 0.000 1.140 403 G CA 0.382 45.636 45.100 0.257 0.000 0.775 403 G HN 0.363 nan 8.290 nan 0.000 0.545 404 Q N -0.292 119.667 119.800 0.264 0.000 2.398 404 Q HA 0.070 4.406 4.340 -0.007 0.000 0.204 404 Q C 0.597 176.525 176.000 -0.120 0.000 0.932 404 Q CA -0.448 55.422 55.803 0.112 0.000 0.916 404 Q CB 0.151 29.067 28.738 0.297 0.000 1.024 404 Q HN 0.269 nan 8.270 nan 0.000 0.504 405 N N 1.485 120.165 118.700 -0.032 0.000 2.440 405 N HA -0.056 4.679 4.740 -0.007 0.000 0.265 405 N C 0.730 175.959 175.510 -0.468 0.000 1.239 405 N CA 0.527 53.335 53.050 -0.404 0.000 0.909 405 N CB 1.174 39.498 38.487 -0.271 0.000 1.066 405 N HN 0.189 nan 8.380 nan 0.000 0.474 406 T N 0.262 114.402 114.554 -0.690 0.000 3.043 406 T HA -0.017 4.328 4.350 -0.007 0.000 0.263 406 T C 1.355 175.869 174.700 -0.311 0.000 1.094 406 T CA 0.520 62.204 62.100 -0.694 0.000 1.127 406 T CB 0.240 68.526 68.868 -0.971 0.000 0.905 406 T HN 0.577 nan 8.240 nan 0.000 0.490 407 E N 1.005 121.034 120.200 -0.284 0.000 2.021 407 E HA 0.008 4.353 4.350 -0.007 0.000 0.189 407 E C 2.100 178.631 176.600 -0.115 0.000 0.980 407 E CA 0.713 57.012 56.400 -0.169 0.000 0.803 407 E CB -0.110 29.483 29.700 -0.178 0.000 0.766 407 E HN 0.519 nan 8.360 nan 0.000 0.449 408 I N 1.152 121.647 120.570 -0.124 0.000 2.252 408 I HA -0.196 3.970 4.170 -0.007 0.000 0.245 408 I C 1.596 177.701 176.117 -0.021 0.000 1.102 408 I CA 0.739 62.003 61.300 -0.061 0.000 1.385 408 I CB -0.104 37.867 38.000 -0.048 0.000 1.064 408 I HN 0.042 nan 8.210 nan 0.000 0.414 409 N N 1.486 120.185 118.700 -0.001 0.000 2.558 409 N HA -0.021 4.714 4.740 -0.007 0.000 0.281 409 N C 0.799 176.363 175.510 0.090 0.000 1.219 409 N CA -0.090 52.997 53.050 0.061 0.000 0.942 409 N CB -0.502 38.068 38.487 0.138 0.000 1.241 409 N HN 0.285 nan 8.380 nan 0.000 0.511 410 N N -0.108 118.613 118.700 0.034 0.000 2.364 410 N HA -0.155 4.581 4.740 -0.007 0.000 0.183 410 N C 1.302 176.819 175.510 0.012 0.000 1.022 410 N CA 1.051 54.125 53.050 0.041 0.000 0.883 410 N CB -0.227 38.265 38.487 0.008 0.000 0.965 410 N HN 0.274 nan 8.380 nan 0.000 0.438 411 M N 0.078 119.669 119.600 -0.016 0.000 2.267 411 M HA -0.052 4.424 4.480 -0.007 0.000 0.263 411 M C 0.693 176.926 176.300 -0.112 0.000 1.063 411 M CA 1.110 56.383 55.300 -0.045 0.000 1.090 411 M CB -0.546 32.033 32.600 -0.034 0.000 1.392 411 M HN 0.340 nan 8.290 nan 0.000 0.422 412 N N -0.793 117.775 118.700 -0.219 0.000 2.236 412 N HA 0.120 4.856 4.740 -0.007 0.000 0.196 412 N C -0.804 174.181 175.510 -0.875 0.000 1.114 412 N CA 0.273 53.016 53.050 -0.511 0.000 0.859 412 N CB 0.671 38.788 38.487 -0.617 0.000 0.982 412 N HN 0.147 nan 8.380 nan 0.000 0.493 413 F N 0.560 120.400 119.950 -0.185 0.000 2.577 413 F HA 0.268 4.790 4.527 -0.008 0.000 0.344 413 F C -0.049 175.746 175.800 -0.008 0.000 1.145 413 F CA -0.715 57.160 58.000 -0.208 0.000 0.996 413 F CB 1.454 40.116 39.000 -0.562 0.000 1.248 413 F HN -0.366 nan 8.300 nan 0.000 0.447 414 T N 3.289 117.956 114.554 0.188 0.000 2.738 414 T HA 0.191 4.537 4.350 -0.007 0.000 0.298 414 T C 0.009 174.844 174.700 0.226 0.000 0.962 414 T CA -0.684 61.517 62.100 0.168 0.000 0.972 414 T CB 0.574 69.466 68.868 0.041 0.000 0.928 414 T HN 0.398 nan 8.240 nan 0.000 0.474 415 K N 4.053 124.572 120.400 0.199 0.000 2.350 415 K HA 0.406 4.722 4.320 -0.007 0.000 0.279 415 K C -0.440 176.075 176.600 -0.142 0.000 1.027 415 K CA -0.343 55.868 56.287 -0.128 0.000 0.969 415 K CB 0.420 32.836 32.500 -0.140 0.000 0.954 415 K HN 0.497 nan 8.250 nan 0.000 0.474 416 L N 0.000 121.075 121.223 -0.246 0.000 2.949 416 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 416 L CA 0.000 54.730 54.840 -0.184 0.000 0.813 416 L CB 0.000 41.836 42.059 -0.372 0.000 0.961 416 L HN 0.000 nan 8.230 nan 0.000 0.502