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 2ipm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTRIGVTIY KYDDCFMSVV RKAIEQDAKA APDVQLLMND SQNDQSKQND DATA SEQUENCE QIDVLLAKGV KALAINLVDP AAAGTVIEKA RGQNVPVVFF NKEPSRKALD DATA SEQUENCE SYDKAYYVGT DSKESGIIQG DLIAKHWAAN QGWDLNKDGQ IQFVLLKGEP DATA SEQUENCE GHPDAEARTT YVIKELNDKG IKTEQLQLDT AMWDTAQAKD KMDAWLSGPN DATA SEQUENCE ANKIEVVIAN NDAMAMGAVE ALKAHNKSSI PVFGVDACPE ALALVKSGAL DATA SEQUENCE AGTVLNDANN QAKATFDLAK NLADGKGAAD GTNWKIDNKV VRVPYVGVDK DATA SEQUENCE DNLAEFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 D N 1.552 121.954 120.400 0.005 0.000 2.424 2 D HA 0.466 5.160 4.640 0.089 0.000 0.244 2 D C -0.203 176.099 176.300 0.004 0.000 1.134 2 D CA 1.029 55.033 54.000 0.007 0.000 0.881 2 D CB 0.795 41.602 40.800 0.011 0.000 1.191 2 D HN 0.379 nan 8.370 nan 0.000 0.445 3 T N 3.561 118.116 114.554 0.002 0.000 2.733 3 T HA 0.303 4.706 4.350 0.089 0.000 0.294 3 T C 0.470 175.168 174.700 -0.003 0.000 0.956 3 T CA -0.606 61.488 62.100 -0.009 0.000 0.987 3 T CB 0.501 69.353 68.868 -0.026 0.000 0.920 3 T HN 0.057 nan 8.240 nan 0.000 0.470 4 R N 3.207 123.706 120.500 -0.002 0.000 2.308 4 R HA 0.520 4.914 4.340 0.089 0.000 0.305 4 R C -0.340 175.958 176.300 -0.004 0.000 1.053 4 R CA -0.363 55.740 56.100 0.006 0.000 0.957 4 R CB 0.891 31.197 30.300 0.009 0.000 1.022 4 R HN 0.562 nan 8.270 nan 0.000 0.461 5 I N 1.581 122.153 120.570 0.004 0.000 2.436 5 I HA 0.288 4.512 4.170 0.089 0.000 0.289 5 I C 0.582 176.711 176.117 0.020 0.000 1.010 5 I CA -0.718 60.577 61.300 -0.009 0.000 1.098 5 I CB 2.151 40.129 38.000 -0.037 0.000 1.266 5 I HN 0.654 nan 8.210 nan 0.000 0.434 6 G N 5.588 114.400 108.800 0.019 0.000 2.356 6 G HA2 0.567 4.581 3.960 0.089 0.000 0.298 6 G HA3 0.567 4.581 3.960 0.089 0.000 0.298 6 G C -0.742 174.196 174.900 0.062 0.000 1.145 6 G CA -0.227 44.898 45.100 0.041 0.000 0.850 6 G HN 0.349 nan 8.290 nan 0.000 0.487 7 V N 1.679 121.651 119.914 0.097 0.000 2.638 7 V HA 0.656 4.830 4.120 0.089 0.000 0.306 7 V C 0.136 176.339 176.094 0.182 0.000 1.052 7 V CA -0.766 61.628 62.300 0.157 0.000 0.885 7 V CB 1.943 33.860 31.823 0.157 0.000 0.999 7 V HN 1.057 nan 8.190 nan 0.000 0.424 8 T N 2.924 117.605 114.554 0.212 0.000 2.807 8 T HA 0.759 5.162 4.350 0.089 0.000 0.279 8 T C -0.797 174.023 174.700 0.201 0.000 0.993 8 T CA -0.656 61.555 62.100 0.185 0.000 0.970 8 T CB 1.502 70.448 68.868 0.131 0.000 0.950 8 T HN 0.282 nan 8.240 nan 0.000 0.441 9 I N 4.486 125.194 120.570 0.231 0.000 2.377 9 I HA 0.222 4.446 4.170 0.089 0.000 0.293 9 I C 1.140 177.370 176.117 0.190 0.000 0.987 9 I CA -1.220 60.202 61.300 0.204 0.000 1.185 9 I CB 1.351 39.497 38.000 0.243 0.000 1.341 9 I HN 0.962 nan 8.210 nan 0.000 0.455 10 Y N 5.538 125.871 120.300 0.055 0.000 2.224 10 Y HA 0.001 4.605 4.550 0.089 0.000 0.289 10 Y C 0.641 176.605 175.900 0.107 0.000 1.146 10 Y CA 0.935 59.076 58.100 0.069 0.000 1.182 10 Y CB 0.147 38.639 38.460 0.053 0.000 0.983 10 Y HN 0.563 nan 8.280 nan 0.000 0.524 11 K N -1.061 118.980 120.400 -0.598 0.000 2.616 11 K HA 0.131 4.505 4.320 0.089 0.000 0.255 11 K C -1.050 175.449 176.600 -0.170 0.000 0.995 11 K CA -0.700 55.281 56.287 -0.511 0.000 0.860 11 K CB 0.392 32.261 32.500 -1.051 0.000 1.264 11 K HN -0.036 nan 8.250 nan 0.000 0.451 12 Y N 1.412 121.602 120.300 -0.183 0.000 2.352 12 Y HA -0.134 4.470 4.550 0.090 0.000 0.292 12 Y C 1.515 177.359 175.900 -0.094 0.000 1.136 12 Y CA 1.389 59.425 58.100 -0.106 0.000 1.227 12 Y CB 0.011 38.434 38.460 -0.061 0.000 0.991 12 Y HN 0.750 nan 8.280 nan 0.000 0.545 13 D N 0.160 120.588 120.400 0.047 0.000 2.371 13 D HA -0.104 4.590 4.640 0.089 0.000 0.234 13 D C -0.096 176.208 176.300 0.007 0.000 1.049 13 D CA 0.236 54.249 54.000 0.020 0.000 0.907 13 D CB -0.339 40.467 40.800 0.011 0.000 0.891 13 D HN 0.193 nan 8.370 nan 0.000 0.531 14 D N -0.241 120.145 120.400 -0.023 0.000 2.249 14 D HA -0.022 4.671 4.640 0.089 0.000 0.246 14 D C 1.653 177.984 176.300 0.051 0.000 1.114 14 D CA -0.350 53.672 54.000 0.038 0.000 0.854 14 D CB 1.304 42.132 40.800 0.045 0.000 1.132 14 D HN 0.254 nan 8.370 nan 0.000 0.461 15 C N 4.155 123.505 119.300 0.083 0.000 2.425 15 C HA -0.100 4.414 4.460 0.089 0.000 0.277 15 C C 2.284 177.322 174.990 0.080 0.000 1.280 15 C CA 0.090 59.149 59.018 0.070 0.000 1.744 15 C CB -1.500 26.289 27.740 0.082 0.000 1.989 15 C HN 0.733 nan 8.230 nan 0.000 0.491 16 F N 1.816 121.762 119.950 -0.006 0.000 2.128 16 F HA 0.094 4.672 4.527 0.086 0.000 0.295 16 F C 2.325 178.124 175.800 -0.002 0.000 1.100 16 F CA 1.768 59.762 58.000 -0.011 0.000 1.260 16 F CB -0.419 38.556 39.000 -0.041 0.000 1.009 16 F HN 0.021 nan 8.300 nan 0.000 0.476 17 M N -0.363 119.200 119.600 -0.061 0.000 2.374 17 M HA -0.111 4.422 4.480 0.089 0.000 0.264 17 M C 2.476 178.651 176.300 -0.209 0.000 1.067 17 M CA 1.153 56.372 55.300 -0.136 0.000 1.103 17 M CB -1.689 30.963 32.600 0.087 0.000 1.402 17 M HN 0.296 nan 8.290 nan 0.000 0.444 18 S N 0.295 115.888 115.700 -0.179 0.000 2.368 18 S HA -0.077 4.447 4.470 0.089 0.000 0.224 18 S C 1.977 176.448 174.600 -0.215 0.000 1.029 18 S CA 1.125 59.203 58.200 -0.204 0.000 0.988 18 S CB -0.045 63.084 63.200 -0.119 0.000 0.838 18 S HN 0.264 nan 8.310 nan 0.000 0.462 19 V N 1.540 121.316 119.914 -0.230 0.000 2.295 19 V HA -0.130 4.044 4.120 0.089 0.000 0.246 19 V C 2.489 178.419 176.094 -0.273 0.000 1.049 19 V CA 1.846 64.009 62.300 -0.229 0.000 1.024 19 V CB -0.843 30.847 31.823 -0.222 0.000 0.648 19 V HN 0.418 nan 8.190 nan 0.000 0.447 20 V N 0.282 119.961 119.914 -0.393 0.000 2.295 20 V HA -0.252 3.922 4.120 0.089 0.000 0.246 20 V C 2.680 178.667 176.094 -0.179 0.000 1.049 20 V CA 2.276 64.402 62.300 -0.290 0.000 1.024 20 V CB -0.884 30.777 31.823 -0.270 0.000 0.648 20 V HN 0.488 nan 8.190 nan 0.000 0.447 21 R N 0.872 121.260 120.500 -0.185 0.000 2.083 21 R HA -0.209 4.185 4.340 0.089 0.000 0.237 21 R C 2.297 178.487 176.300 -0.184 0.000 1.137 21 R CA 2.082 58.067 56.100 -0.192 0.000 0.951 21 R CB -0.384 29.686 30.300 -0.384 0.000 0.851 21 R HN 0.505 nan 8.270 nan 0.000 0.434 22 K N -0.133 120.153 120.400 -0.189 0.000 2.097 22 K HA -0.057 4.316 4.320 0.089 0.000 0.206 22 K C 2.159 178.678 176.600 -0.136 0.000 1.049 22 K CA 1.407 57.606 56.287 -0.146 0.000 0.933 22 K CB -0.168 32.257 32.500 -0.125 0.000 0.717 22 K HN 0.242 nan 8.250 nan 0.000 0.442 23 A N 1.433 124.167 122.820 -0.144 0.000 1.898 23 A HA -0.127 4.246 4.320 0.089 0.000 0.216 23 A C 2.115 179.596 177.584 -0.171 0.000 1.181 23 A CA 1.190 53.144 52.037 -0.139 0.000 0.620 23 A CB -0.551 18.374 19.000 -0.125 0.000 0.819 23 A HN 0.165 nan 8.150 nan 0.000 0.442 24 I N -0.370 120.095 120.570 -0.176 0.000 2.226 24 I HA -0.274 3.950 4.170 0.089 0.000 0.245 24 I C 2.486 178.460 176.117 -0.239 0.000 1.100 24 I CA 1.655 62.835 61.300 -0.200 0.000 1.374 24 I CB -0.433 37.477 38.000 -0.151 0.000 1.057 24 I HN 0.448 nan 8.210 nan 0.000 0.413 25 E N 0.157 120.256 120.200 -0.169 0.000 2.106 25 E HA -0.234 4.169 4.350 0.089 0.000 0.192 25 E C 2.237 178.726 176.600 -0.184 0.000 0.984 25 E CA 0.794 57.106 56.400 -0.146 0.000 0.806 25 E CB -0.055 29.590 29.700 -0.092 0.000 0.750 25 E HN 0.423 nan 8.360 nan 0.000 0.458 26 Q N 0.824 120.517 119.800 -0.179 0.000 2.084 26 Q HA -0.175 4.219 4.340 0.089 0.000 0.202 26 Q C 1.700 177.549 176.000 -0.251 0.000 0.978 26 Q CA 1.229 56.929 55.803 -0.172 0.000 0.844 26 Q CB -0.189 28.470 28.738 -0.132 0.000 0.898 26 Q HN 0.316 nan 8.270 nan 0.000 0.426 27 D N 0.194 120.372 120.400 -0.370 0.000 2.117 27 D HA -0.115 4.578 4.640 0.089 0.000 0.197 27 D C 1.693 177.458 176.300 -0.892 0.000 0.987 27 D CA 1.371 55.015 54.000 -0.593 0.000 0.829 27 D CB -0.132 40.244 40.800 -0.706 0.000 0.961 27 D HN 0.241 nan 8.370 nan 0.000 0.460 28 A N 1.059 123.356 122.820 -0.872 0.000 1.930 28 A HA -0.188 4.186 4.320 0.089 0.000 0.217 28 A C 2.063 179.522 177.584 -0.208 0.000 1.175 28 A CA 1.547 53.263 52.037 -0.535 0.000 0.627 28 A CB -0.496 18.387 19.000 -0.195 0.000 0.815 28 A HN 0.147 nan 8.150 nan 0.000 0.443 29 K N -0.064 120.226 120.400 -0.184 0.000 2.113 29 K HA -0.161 4.213 4.320 0.089 0.000 0.208 29 K C 1.703 178.253 176.600 -0.083 0.000 1.047 29 K CA 1.420 57.646 56.287 -0.102 0.000 0.928 29 K CB -0.295 32.148 32.500 -0.095 0.000 0.716 29 K HN 0.388 nan 8.250 nan 0.000 0.446 30 A N -0.031 122.717 122.820 -0.119 0.000 2.238 30 A HA 0.247 4.621 4.320 0.089 0.000 0.208 30 A C 0.573 178.147 177.584 -0.018 0.000 1.177 30 A CA 0.607 52.602 52.037 -0.071 0.000 0.804 30 A CB -0.025 18.924 19.000 -0.085 0.000 0.823 30 A HN 0.309 nan 8.150 nan 0.000 0.482 31 A N 0.354 123.180 122.820 0.010 0.000 2.664 31 A HA 0.629 5.003 4.320 0.089 0.000 0.338 31 A C -1.705 175.922 177.584 0.072 0.000 1.280 31 A CA -1.279 50.819 52.037 0.102 0.000 0.809 31 A CB 0.578 19.757 19.000 0.299 0.000 1.114 31 A HN 0.102 nan 8.150 nan 0.000 0.479 32 P HA -0.171 nan 4.420 nan 0.000 0.219 32 P C 0.813 178.132 177.300 0.032 0.000 1.146 32 P CA 1.467 64.583 63.100 0.027 0.000 0.808 32 P CB 0.198 31.908 31.700 0.016 0.000 0.779 33 D N -1.429 118.995 120.400 0.039 0.000 2.355 33 D HA -0.015 4.679 4.640 0.089 0.000 0.218 33 D C 0.317 176.639 176.300 0.036 0.000 1.004 33 D CA 0.392 54.409 54.000 0.029 0.000 0.880 33 D CB -0.150 40.661 40.800 0.020 0.000 0.911 33 D HN 0.036 nan 8.370 nan 0.000 0.528 34 V N 0.566 120.519 119.914 0.066 0.000 2.555 34 V HA 0.260 4.434 4.120 0.089 0.000 0.302 34 V C -0.388 175.754 176.094 0.080 0.000 1.038 34 V CA -0.907 61.441 62.300 0.080 0.000 0.887 34 V CB 2.036 33.953 31.823 0.156 0.000 0.991 34 V HN 0.054 nan 8.190 nan 0.000 0.434 35 Q N 4.031 123.867 119.800 0.060 0.000 2.341 35 Q HA 0.571 4.964 4.340 0.089 0.000 0.268 35 Q C -1.554 174.483 176.000 0.063 0.000 1.013 35 Q CA -0.581 55.254 55.803 0.052 0.000 0.798 35 Q CB 1.569 30.326 28.738 0.032 0.000 1.253 35 Q HN 0.695 nan 8.270 nan 0.000 0.457 36 L N 4.313 125.580 121.223 0.072 0.000 2.326 36 L HA 0.326 4.719 4.340 0.089 0.000 0.278 36 L C -0.734 176.170 176.870 0.058 0.000 1.092 36 L CA -0.772 54.113 54.840 0.076 0.000 0.810 36 L CB 0.835 42.944 42.059 0.083 0.000 1.153 36 L HN 0.568 nan 8.230 nan 0.000 0.439 37 L N 4.841 126.098 121.223 0.058 0.000 2.313 37 L HA 0.375 4.768 4.340 0.089 0.000 0.273 37 L C -0.102 176.812 176.870 0.074 0.000 1.028 37 L CA 0.073 54.946 54.840 0.054 0.000 0.871 37 L CB 1.004 43.088 42.059 0.041 0.000 1.242 37 L HN 0.479 nan 8.230 nan 0.000 0.434 38 M N 2.603 122.258 119.600 0.090 0.000 2.188 38 M HA 0.347 4.881 4.480 0.089 0.000 0.357 38 M C -0.515 175.865 176.300 0.133 0.000 1.204 38 M CA -0.187 55.199 55.300 0.143 0.000 1.095 38 M CB 0.873 33.582 32.600 0.183 0.000 1.604 38 M HN 0.394 nan 8.290 nan 0.000 0.464 39 N N 1.294 120.087 118.700 0.156 0.000 2.258 39 N HA 0.304 5.097 4.740 0.089 0.000 0.299 39 N C -1.328 174.231 175.510 0.082 0.000 1.047 39 N CA -0.687 52.404 53.050 0.069 0.000 0.814 39 N CB 1.624 40.146 38.487 0.059 0.000 1.413 39 N HN 0.418 nan 8.380 nan 0.000 0.478 40 D N 0.126 120.398 120.400 -0.213 0.000 2.347 40 D HA 0.235 4.929 4.640 0.089 0.000 0.235 40 D C -0.042 176.196 176.300 -0.104 0.000 1.149 40 D CA -0.095 53.730 54.000 -0.292 0.000 0.850 40 D CB 0.758 41.064 40.800 -0.823 0.000 1.061 40 D HN 0.361 nan 8.370 nan 0.000 0.487 41 S N 2.618 118.320 115.700 0.004 0.000 2.603 41 S HA -0.061 4.463 4.470 0.089 0.000 0.220 41 S C 0.583 175.186 174.600 0.005 0.000 0.967 41 S CA -0.019 58.195 58.200 0.023 0.000 0.920 41 S CB -0.216 63.034 63.200 0.083 0.000 0.773 41 S HN 0.676 nan 8.310 nan 0.000 0.529 42 Q N 0.920 120.697 119.800 -0.038 0.000 2.481 42 Q HA -0.235 4.159 4.340 0.089 0.000 0.272 42 Q C -0.082 175.918 176.000 0.000 0.000 1.157 42 Q CA 0.394 56.174 55.803 -0.039 0.000 0.935 42 Q CB -1.921 26.795 28.738 -0.038 0.000 1.338 42 Q HN 0.479 nan 8.270 nan 0.000 0.494 43 N N 0.335 119.045 118.700 0.017 0.000 2.735 43 N HA -0.166 4.628 4.740 0.089 0.000 0.248 43 N C -1.684 173.903 175.510 0.129 0.000 1.083 43 N CA 1.691 54.814 53.050 0.122 0.000 0.703 43 N CB -0.310 38.242 38.487 0.109 0.000 1.005 43 N HN 0.580 nan 8.380 nan 0.000 0.550 44 D N -0.286 120.176 120.400 0.104 0.000 2.602 44 D HA 0.237 4.931 4.640 0.089 0.000 0.245 44 D C 0.809 177.158 176.300 0.080 0.000 1.325 44 D CA -0.390 53.658 54.000 0.080 0.000 0.952 44 D CB 1.315 42.145 40.800 0.049 0.000 1.317 44 D HN 0.136 nan 8.370 nan 0.000 0.577 45 Q N 1.765 121.615 119.800 0.082 0.000 2.170 45 Q HA -0.080 4.313 4.340 0.089 0.000 0.203 45 Q C 1.274 177.308 176.000 0.057 0.000 0.976 45 Q CA 1.675 57.523 55.803 0.075 0.000 0.858 45 Q CB 0.105 28.882 28.738 0.065 0.000 0.907 45 Q HN 0.385 nan 8.270 nan 0.000 0.433 46 S N 0.098 115.826 115.700 0.046 0.000 2.368 46 S HA -0.128 4.396 4.470 0.089 0.000 0.225 46 S C 1.650 176.270 174.600 0.033 0.000 1.030 46 S CA 1.355 59.576 58.200 0.035 0.000 0.999 46 S CB -0.150 63.066 63.200 0.027 0.000 0.844 46 S HN 0.408 nan 8.310 nan 0.000 0.459 47 K N 1.081 121.501 120.400 0.034 0.000 2.057 47 K HA -0.144 4.230 4.320 0.089 0.000 0.207 47 K C 2.461 179.082 176.600 0.034 0.000 1.049 47 K CA 1.243 57.546 56.287 0.027 0.000 0.931 47 K CB -0.192 32.320 32.500 0.020 0.000 0.714 47 K HN 0.365 nan 8.250 nan 0.000 0.440 48 Q N 0.992 120.822 119.800 0.051 0.000 2.084 48 Q HA -0.181 4.212 4.340 0.089 0.000 0.202 48 Q C 1.669 177.702 176.000 0.056 0.000 0.978 48 Q CA 1.502 57.342 55.803 0.062 0.000 0.844 48 Q CB 0.077 28.867 28.738 0.087 0.000 0.898 48 Q HN 0.241 nan 8.270 nan 0.000 0.426 49 N N 0.952 119.682 118.700 0.051 0.000 2.104 49 N HA -0.149 4.645 4.740 0.089 0.000 0.190 49 N C 1.207 176.737 175.510 0.034 0.000 1.024 49 N CA 1.583 54.660 53.050 0.045 0.000 0.853 49 N CB -0.376 38.134 38.487 0.039 0.000 1.008 49 N HN 0.332 nan 8.380 nan 0.000 0.424 50 D N 0.888 121.305 120.400 0.028 0.000 2.144 50 D HA -0.098 4.596 4.640 0.089 0.000 0.200 50 D C 1.948 178.261 176.300 0.022 0.000 0.978 50 D CA 0.773 54.786 54.000 0.021 0.000 0.833 50 D CB -0.262 40.547 40.800 0.016 0.000 0.961 50 D HN 0.386 nan 8.370 nan 0.000 0.470 51 Q N -0.031 119.784 119.800 0.026 0.000 2.124 51 Q HA -0.084 4.309 4.340 0.089 0.000 0.202 51 Q C 2.375 178.394 176.000 0.031 0.000 0.977 51 Q CA 0.793 56.612 55.803 0.027 0.000 0.850 51 Q CB -0.018 28.740 28.738 0.032 0.000 0.901 51 Q HN 0.353 nan 8.270 nan 0.000 0.429 52 I N 0.821 121.414 120.570 0.037 0.000 2.252 52 I HA -0.265 3.958 4.170 0.089 0.000 0.245 52 I C 1.567 177.699 176.117 0.026 0.000 1.102 52 I CA 0.905 62.227 61.300 0.036 0.000 1.385 52 I CB -0.253 37.773 38.000 0.043 0.000 1.064 52 I HN 0.151 nan 8.210 nan 0.000 0.414 53 D N 0.625 121.039 120.400 0.023 0.000 2.123 53 D HA -0.152 4.541 4.640 0.089 0.000 0.196 53 D C 2.366 178.675 176.300 0.015 0.000 0.992 53 D CA 1.216 55.227 54.000 0.017 0.000 0.833 53 D CB -0.345 40.463 40.800 0.015 0.000 0.954 53 D HN 0.142 nan 8.370 nan 0.000 0.455 54 V N 0.960 120.884 119.914 0.016 0.000 2.343 54 V HA -0.203 3.970 4.120 0.089 0.000 0.247 54 V C 2.656 178.760 176.094 0.016 0.000 1.051 54 V CA 1.064 63.372 62.300 0.014 0.000 1.036 54 V CB -0.430 31.400 31.823 0.013 0.000 0.654 54 V HN 0.183 nan 8.190 nan 0.000 0.451 55 L N -0.800 120.435 121.223 0.020 0.000 2.017 55 L HA -0.205 4.189 4.340 0.089 0.000 0.208 55 L C 2.404 179.285 176.870 0.018 0.000 1.073 55 L CA 1.576 56.428 54.840 0.021 0.000 0.745 55 L CB -0.538 41.537 42.059 0.027 0.000 0.894 55 L HN 0.292 nan 8.230 nan 0.000 0.432 56 L N -0.531 120.703 121.223 0.017 0.000 2.083 56 L HA -0.189 4.204 4.340 0.089 0.000 0.209 56 L C 2.815 179.693 176.870 0.013 0.000 1.083 56 L CA 1.111 55.960 54.840 0.015 0.000 0.752 56 L CB -0.699 41.369 42.059 0.015 0.000 0.899 56 L HN 0.246 nan 8.230 nan 0.000 0.433 57 A N -0.183 122.644 122.820 0.012 0.000 2.015 57 A HA -0.174 4.199 4.320 0.089 0.000 0.219 57 A C 2.150 179.740 177.584 0.010 0.000 1.163 57 A CA 1.313 53.356 52.037 0.010 0.000 0.646 57 A CB -0.281 18.724 19.000 0.009 0.000 0.806 57 A HN 0.320 nan 8.150 nan 0.000 0.448 58 K N -1.118 119.289 120.400 0.011 0.000 2.487 58 K HA 0.200 4.573 4.320 0.089 0.000 0.192 58 K C 0.862 177.468 176.600 0.010 0.000 1.027 58 K CA 0.422 56.715 56.287 0.011 0.000 1.054 58 K CB -0.133 32.374 32.500 0.012 0.000 0.824 58 K HN 0.630 nan 8.250 nan 0.000 0.510 59 G N 1.991 110.797 108.800 0.010 0.000 2.182 59 G HA2 -0.247 3.766 3.960 0.089 0.000 0.248 59 G HA3 -0.247 3.766 3.960 0.089 0.000 0.248 59 G C 0.224 175.128 174.900 0.008 0.000 1.042 59 G CA 0.207 45.312 45.100 0.009 0.000 0.775 59 G HN 0.245 nan 8.290 nan 0.000 0.501 60 V N -2.589 117.330 119.914 0.009 0.000 2.872 60 V HA 0.442 4.615 4.120 0.089 0.000 0.307 60 V C 1.355 177.450 176.094 0.001 0.000 1.072 60 V CA 0.945 63.248 62.300 0.005 0.000 1.148 60 V CB 1.000 32.828 31.823 0.007 0.000 0.954 60 V HN 0.310 nan 8.190 nan 0.000 0.490 61 K N 2.736 123.130 120.400 -0.011 0.000 2.379 61 K HA 0.578 4.952 4.320 0.089 0.000 0.194 61 K C 0.445 177.029 176.600 -0.027 0.000 1.031 61 K CA 0.858 57.135 56.287 -0.017 0.000 1.037 61 K CB 0.741 33.225 32.500 -0.027 0.000 0.824 61 K HN 1.006 nan 8.250 nan 0.000 0.516 62 A N 0.789 123.588 122.820 -0.034 0.000 2.612 62 A HA 0.622 4.995 4.320 0.089 0.000 0.293 62 A C -1.741 175.822 177.584 -0.036 0.000 1.075 62 A CA -0.777 51.233 52.037 -0.046 0.000 0.680 62 A CB 1.132 20.074 19.000 -0.096 0.000 1.279 62 A HN 0.056 nan 8.150 nan 0.000 0.411 63 L N 0.771 121.971 121.223 -0.039 0.000 2.346 63 L HA 0.773 5.167 4.340 0.089 0.000 0.276 63 L C 0.226 177.066 176.870 -0.051 0.000 1.006 63 L CA -0.712 54.108 54.840 -0.033 0.000 0.817 63 L CB 2.153 44.187 42.059 -0.040 0.000 1.272 63 L HN 0.901 nan 8.230 nan 0.000 0.421 64 A N 4.842 127.669 122.820 0.013 0.000 2.285 64 A HA 0.756 5.129 4.320 0.089 0.000 0.310 64 A C -0.822 176.962 177.584 0.333 0.000 1.266 64 A CA -0.397 51.702 52.037 0.103 0.000 0.832 64 A CB 0.512 19.492 19.000 -0.035 0.000 1.163 64 A HN 0.448 nan 8.150 nan 0.000 0.499 65 I N 2.836 123.571 120.570 0.274 0.000 2.418 65 I HA 0.267 4.491 4.170 0.089 0.000 0.287 65 I C -0.092 176.018 176.117 -0.011 0.000 1.008 65 I CA -0.397 60.984 61.300 0.136 0.000 1.104 65 I CB 1.544 39.526 38.000 -0.030 0.000 1.264 65 I HN 0.796 nan 8.210 nan 0.000 0.438 66 N N 7.775 126.287 118.700 -0.313 0.000 2.589 66 N HA 0.309 5.103 4.740 0.089 0.000 0.232 66 N C -0.587 174.890 175.510 -0.055 0.000 1.015 66 N CA -0.495 52.262 53.050 -0.487 0.000 0.931 66 N CB 0.831 38.854 38.487 -0.774 0.000 1.150 66 N HN 0.498 nan 8.380 nan 0.000 0.512 67 L N 2.759 124.002 121.223 0.035 0.000 2.506 67 L HA -0.031 4.362 4.340 0.089 0.000 0.281 67 L C 1.872 178.775 176.870 0.055 0.000 1.228 67 L CA -0.365 54.522 54.840 0.078 0.000 0.850 67 L CB 0.966 43.051 42.059 0.043 0.000 1.110 67 L HN 0.343 nan 8.230 nan 0.000 0.496 68 V N -0.034 119.950 119.914 0.118 0.000 2.283 68 V HA -0.118 4.055 4.120 0.089 0.000 0.243 68 V C 0.600 176.723 176.094 0.048 0.000 1.039 68 V CA 1.446 63.837 62.300 0.151 0.000 1.016 68 V CB -0.295 31.647 31.823 0.198 0.000 0.650 68 V HN 0.826 nan 8.190 nan 0.000 0.449 69 D N -0.414 120.007 120.400 0.036 0.000 2.349 69 D HA 0.250 4.943 4.640 0.089 0.000 0.232 69 D C -1.894 174.377 176.300 -0.048 0.000 1.071 69 D CA -2.480 51.521 54.000 0.001 0.000 0.832 69 D CB 1.984 42.794 40.800 0.017 0.000 1.086 69 D HN 0.008 nan 8.370 nan 0.000 0.504 70 P HA -0.114 nan 4.420 nan 0.000 0.217 70 P C 0.881 178.090 177.300 -0.153 0.000 1.148 70 P CA 1.161 64.163 63.100 -0.164 0.000 0.828 70 P CB 0.216 31.799 31.700 -0.196 0.000 0.783 71 A N -0.290 122.471 122.820 -0.099 0.000 2.168 71 A HA 0.097 4.471 4.320 0.089 0.000 0.215 71 A C 2.079 179.621 177.584 -0.070 0.000 1.152 71 A CA 1.324 53.310 52.037 -0.084 0.000 0.716 71 A CB -1.216 17.752 19.000 -0.053 0.000 0.794 71 A HN 0.204 nan 8.150 nan 0.000 0.465 72 A N -0.592 122.196 122.820 -0.053 0.000 2.238 72 A HA 0.472 4.846 4.320 0.089 0.000 0.208 72 A C 2.083 179.655 177.584 -0.021 0.000 1.177 72 A CA 1.033 53.059 52.037 -0.019 0.000 0.804 72 A CB -0.642 18.368 19.000 0.017 0.000 0.823 72 A HN 0.812 nan 8.150 nan 0.000 0.482 73 A N 0.077 122.823 122.820 -0.123 0.000 1.908 73 A HA 0.020 4.393 4.320 0.089 0.000 0.218 73 A C 2.341 179.902 177.584 -0.038 0.000 1.181 73 A CA 1.975 53.873 52.037 -0.230 0.000 0.627 73 A CB -1.251 17.395 19.000 -0.591 0.000 0.818 73 A HN 0.706 nan 8.150 nan 0.000 0.445 74 G N -0.499 108.270 108.800 -0.050 0.000 2.446 74 G HA2 -0.245 3.769 3.960 0.089 0.000 0.217 74 G HA3 -0.245 3.769 3.960 0.089 0.000 0.217 74 G C 1.778 176.687 174.900 0.015 0.000 1.168 74 G CA 2.248 47.341 45.100 -0.011 0.000 0.771 74 G HN 0.711 nan 8.290 nan 0.000 0.551 75 T N -0.598 113.966 114.554 0.017 0.000 2.788 75 T HA -0.096 4.307 4.350 0.089 0.000 0.268 75 T C 2.287 177.017 174.700 0.050 0.000 1.044 75 T CA 1.436 63.550 62.100 0.023 0.000 1.139 75 T CB -0.514 68.366 68.868 0.021 0.000 0.867 75 T HN 0.022 nan 8.240 nan 0.000 0.454 76 V N 1.459 121.439 119.914 0.110 0.000 2.358 76 V HA -0.049 4.124 4.120 0.089 0.000 0.246 76 V C 2.685 178.861 176.094 0.137 0.000 1.047 76 V CA 1.385 63.780 62.300 0.158 0.000 1.035 76 V CB -0.672 31.330 31.823 0.298 0.000 0.658 76 V HN 0.477 nan 8.190 nan 0.000 0.452 77 I N -0.093 120.587 120.570 0.184 0.000 2.208 77 I HA -0.221 4.002 4.170 0.089 0.000 0.245 77 I C 2.618 178.638 176.117 -0.161 0.000 1.097 77 I CA 1.373 62.709 61.300 0.061 0.000 1.363 77 I CB -0.347 37.721 38.000 0.114 0.000 1.051 77 I HN 0.326 nan 8.210 nan 0.000 0.413 78 E N 0.933 121.075 120.200 -0.096 0.000 2.150 78 E HA -0.180 4.224 4.350 0.089 0.000 0.193 78 E C 2.068 178.608 176.600 -0.100 0.000 0.985 78 E CA 0.995 57.321 56.400 -0.124 0.000 0.814 78 E CB -0.201 29.459 29.700 -0.067 0.000 0.752 78 E HN 0.511 nan 8.360 nan 0.000 0.466 79 K N 0.783 121.154 120.400 -0.050 0.000 2.002 79 K HA -0.065 4.309 4.320 0.089 0.000 0.209 79 K C 2.222 178.797 176.600 -0.041 0.000 1.048 79 K CA 1.303 57.573 56.287 -0.028 0.000 0.930 79 K CB -0.206 32.297 32.500 0.004 0.000 0.714 79 K HN 0.059 nan 8.250 nan 0.000 0.438 80 A N 1.692 124.483 122.820 -0.048 0.000 1.908 80 A HA -0.204 4.169 4.320 0.089 0.000 0.218 80 A C 2.126 179.670 177.584 -0.068 0.000 1.181 80 A CA 1.494 53.521 52.037 -0.017 0.000 0.627 80 A CB -0.520 18.518 19.000 0.064 0.000 0.818 80 A HN 0.225 nan 8.150 nan 0.000 0.445 81 R N -0.587 119.729 120.500 -0.306 0.000 2.120 81 R HA -0.130 4.264 4.340 0.089 0.000 0.234 81 R C 2.203 178.450 176.300 -0.088 0.000 1.123 81 R CA 1.312 57.215 56.100 -0.328 0.000 0.975 81 R CB -0.623 29.373 30.300 -0.508 0.000 0.866 81 R HN 0.507 nan 8.270 nan 0.000 0.446 82 G N -0.217 108.542 108.800 -0.069 0.000 2.462 82 G HA2 -0.248 3.766 3.960 0.089 0.000 0.220 82 G HA3 -0.248 3.766 3.960 0.089 0.000 0.220 82 G C 1.086 175.987 174.900 0.002 0.000 1.121 82 G CA 0.458 45.543 45.100 -0.026 0.000 0.758 82 G HN 0.325 nan 8.290 nan 0.000 0.559 83 Q N -0.644 119.164 119.800 0.015 0.000 2.219 83 Q HA 0.227 4.621 4.340 0.089 0.000 0.209 83 Q C 0.758 176.793 176.000 0.059 0.000 0.854 83 Q CA -0.315 55.507 55.803 0.031 0.000 0.960 83 Q CB 0.278 29.032 28.738 0.027 0.000 1.116 83 Q HN 0.316 nan 8.270 nan 0.000 0.500 84 N N -0.225 118.529 118.700 0.089 0.000 2.727 84 N HA -0.161 4.632 4.740 0.089 0.000 0.249 84 N C -1.450 174.160 175.510 0.166 0.000 1.048 84 N CA 0.374 53.520 53.050 0.160 0.000 0.714 84 N CB -0.981 37.573 38.487 0.112 0.000 0.959 84 N HN 0.049 nan 8.380 nan 0.000 0.544 85 V N 1.729 121.752 119.914 0.182 0.000 2.472 85 V HA 0.486 4.660 4.120 0.089 0.000 0.290 85 V C -1.680 174.525 176.094 0.185 0.000 1.037 85 V CA -1.241 61.136 62.300 0.129 0.000 0.908 85 V CB 1.826 33.695 31.823 0.076 0.000 0.985 85 V HN 0.122 nan 8.190 nan 0.000 0.454 86 P HA 0.207 nan 4.420 nan 0.000 0.274 86 P C -0.947 176.385 177.300 0.053 0.000 1.231 86 P CA -0.009 63.118 63.100 0.044 0.000 0.790 86 P CB 1.613 33.301 31.700 -0.020 0.000 0.951 87 V N 3.367 123.322 119.914 0.067 0.000 2.525 87 V HA 0.270 4.444 4.120 0.089 0.000 0.299 87 V C -0.878 175.178 176.094 -0.064 0.000 1.034 87 V CA -0.818 61.437 62.300 -0.074 0.000 0.863 87 V CB 2.112 33.814 31.823 -0.203 0.000 0.999 87 V HN 0.189 nan 8.190 nan 0.000 0.423 88 V N 8.277 128.132 119.914 -0.099 0.000 2.304 88 V HA 0.446 4.620 4.120 0.089 0.000 0.269 88 V C -0.089 176.037 176.094 0.053 0.000 1.036 88 V CA -0.404 61.904 62.300 0.013 0.000 0.840 88 V CB 0.625 32.407 31.823 -0.069 0.000 1.036 88 V HN 0.727 nan 8.190 nan 0.000 0.466 89 F N 5.693 125.820 119.950 0.295 0.000 2.459 89 F HA 0.578 5.156 4.527 0.084 0.000 0.346 89 F C 0.159 176.189 175.800 0.384 0.000 1.128 89 F CA -0.159 58.054 58.000 0.355 0.000 1.268 89 F CB 0.659 39.879 39.000 0.365 0.000 1.161 89 F HN 0.536 nan 8.300 nan 0.000 0.583 90 F N 1.208 121.326 119.950 0.279 0.000 2.591 90 F HA 0.372 4.953 4.527 0.089 0.000 0.309 90 F C 0.193 176.112 175.800 0.198 0.000 1.098 90 F CA -1.554 56.456 58.000 0.016 0.000 0.937 90 F CB 1.008 39.958 39.000 -0.084 0.000 1.250 90 F HN 0.637 nan 8.300 nan 0.000 0.447 91 N N 0.904 119.738 118.700 0.224 0.000 2.631 91 N HA -0.258 4.535 4.740 0.089 0.000 0.218 91 N C -0.820 174.812 175.510 0.203 0.000 0.972 91 N CA 1.891 55.085 53.050 0.240 0.000 1.918 91 N CB -0.700 37.906 38.487 0.198 0.000 0.895 91 N HN 0.848 nan 8.380 nan 0.000 0.540 92 K N 1.967 122.424 120.400 0.094 0.000 2.334 92 K HA 0.217 4.590 4.320 0.089 0.000 0.265 92 K C -0.563 175.939 176.600 -0.163 0.000 1.039 92 K CA -0.292 55.887 56.287 -0.180 0.000 0.920 92 K CB 1.625 33.953 32.500 -0.287 0.000 1.160 92 K HN 0.218 nan 8.250 nan 0.000 0.451 93 E N 4.646 124.610 120.200 -0.394 0.000 2.223 93 E HA 0.147 4.550 4.350 0.089 0.000 0.282 93 E C -2.255 173.995 176.600 -0.583 0.000 1.046 93 E CA -1.971 53.897 56.400 -0.886 0.000 0.857 93 E CB 0.693 29.869 29.700 -0.873 0.000 1.055 93 E HN 0.192 nan 8.360 nan 0.000 0.409 94 P HA -0.022 nan 4.420 nan 0.000 0.272 94 P C -0.770 176.330 177.300 -0.333 0.000 1.240 94 P CA -0.361 62.461 63.100 -0.464 0.000 0.791 94 P CB 0.711 32.062 31.700 -0.582 0.000 0.978 95 S N 0.815 116.373 115.700 -0.238 0.000 2.576 95 S HA 0.078 4.601 4.470 0.089 0.000 0.272 95 S C 1.339 175.857 174.600 -0.137 0.000 1.352 95 S CA -0.242 57.861 58.200 -0.161 0.000 1.021 95 S CB 0.559 63.688 63.200 -0.118 0.000 0.887 95 S HN 0.339 nan 8.310 nan 0.000 0.542 96 R N 1.343 121.785 120.500 -0.096 0.000 2.091 96 R HA -0.088 4.306 4.340 0.089 0.000 0.238 96 R C 2.501 178.769 176.300 -0.053 0.000 1.136 96 R CA 2.110 58.171 56.100 -0.066 0.000 0.959 96 R CB -1.081 29.193 30.300 -0.045 0.000 0.856 96 R HN 0.675 nan 8.270 nan 0.000 0.437 97 K N -0.417 119.953 120.400 -0.051 0.000 2.032 97 K HA -0.045 4.329 4.320 0.089 0.000 0.209 97 K C 2.064 178.642 176.600 -0.036 0.000 1.048 97 K CA 1.376 57.641 56.287 -0.037 0.000 0.927 97 K CB -0.882 31.596 32.500 -0.036 0.000 0.712 97 K HN 0.482 nan 8.250 nan 0.000 0.441 98 A N 0.871 123.654 122.820 -0.062 0.000 1.865 98 A HA -0.035 4.339 4.320 0.089 0.000 0.217 98 A C 2.403 179.975 177.584 -0.019 0.000 1.191 98 A CA 1.964 53.964 52.037 -0.061 0.000 0.623 98 A CB -0.671 18.244 19.000 -0.140 0.000 0.826 98 A HN 0.482 nan 8.150 nan 0.000 0.444 99 L N -0.511 120.686 121.223 -0.042 0.000 2.042 99 L HA -0.207 4.187 4.340 0.089 0.000 0.210 99 L C 1.692 178.568 176.870 0.009 0.000 1.076 99 L CA 1.542 56.386 54.840 0.006 0.000 0.749 99 L CB -0.635 41.413 42.059 -0.017 0.000 0.893 99 L HN 0.318 nan 8.230 nan 0.000 0.432 100 D N -0.881 119.515 120.400 -0.007 0.000 2.363 100 D HA -0.086 4.608 4.640 0.089 0.000 0.220 100 D C 2.226 178.543 176.300 0.027 0.000 0.994 100 D CA 1.094 55.090 54.000 -0.006 0.000 0.890 100 D CB 0.110 40.902 40.800 -0.013 0.000 0.906 100 D HN 0.321 nan 8.370 nan 0.000 0.530 101 S N -1.098 114.634 115.700 0.054 0.000 2.522 101 S HA -0.091 4.432 4.470 0.089 0.000 0.227 101 S C 0.543 175.245 174.600 0.169 0.000 0.986 101 S CA -0.156 58.091 58.200 0.078 0.000 0.929 101 S CB -0.129 63.103 63.200 0.053 0.000 0.769 101 S HN 0.380 nan 8.310 nan 0.000 0.529 102 Y N 0.459 120.761 120.300 0.005 0.000 2.362 102 Y HA 0.317 4.924 4.550 0.096 0.000 0.326 102 Y C -0.647 175.244 175.900 -0.015 0.000 1.083 102 Y CA -1.047 57.062 58.100 0.015 0.000 1.073 102 Y CB 1.311 39.802 38.460 0.052 0.000 1.211 102 Y HN -0.081 nan 8.280 nan 0.000 0.433 103 D N 3.557 123.885 120.400 -0.119 0.000 2.310 103 D HA -0.089 4.605 4.640 0.089 0.000 0.212 103 D C 0.709 176.774 176.300 -0.391 0.000 0.965 103 D CA 1.294 55.162 54.000 -0.220 0.000 0.879 103 D CB 0.360 41.092 40.800 -0.114 0.000 0.921 103 D HN 0.567 nan 8.370 nan 0.000 0.510 104 K N 0.081 120.021 120.400 -0.768 0.000 2.410 104 K HA 0.329 4.703 4.320 0.089 0.000 0.200 104 K C 0.189 176.626 176.600 -0.271 0.000 1.023 104 K CA -0.206 55.759 56.287 -0.537 0.000 1.149 104 K CB 1.079 33.156 32.500 -0.704 0.000 0.859 104 K HN -0.051 nan 8.250 nan 0.000 0.514 105 A N 0.937 123.605 122.820 -0.253 0.000 2.290 105 A HA 0.596 4.969 4.320 0.089 0.000 0.310 105 A C -1.105 176.414 177.584 -0.107 0.000 1.202 105 A CA -0.384 51.714 52.037 0.102 0.000 0.837 105 A CB 0.267 19.468 19.000 0.334 0.000 1.139 105 A HN 0.161 nan 8.150 nan 0.000 0.509 106 Y N -0.269 120.136 120.300 0.175 0.000 2.634 106 Y HA 0.608 5.198 4.550 0.067 0.000 0.340 106 Y C -0.866 175.222 175.900 0.313 0.000 1.058 106 Y CA -0.592 57.607 58.100 0.165 0.000 1.081 106 Y CB 2.117 40.604 38.460 0.044 0.000 1.295 106 Y HN 0.692 nan 8.280 nan 0.000 0.487 107 Y N 0.408 120.875 120.300 0.278 0.000 2.433 107 Y HA 0.708 5.310 4.550 0.088 0.000 0.337 107 Y C -1.880 174.104 175.900 0.140 0.000 1.026 107 Y CA -1.291 56.945 58.100 0.227 0.000 1.037 107 Y CB 1.519 40.074 38.460 0.158 0.000 1.245 107 Y HN 0.350 nan 8.280 nan 0.000 0.443 108 V N 6.486 125.962 119.914 -0.731 0.000 2.448 108 V HA 0.905 5.079 4.120 0.089 0.000 0.295 108 V C 0.076 175.617 176.094 -0.921 0.000 1.025 108 V CA 0.408 62.323 62.300 -0.642 0.000 0.859 108 V CB 0.811 32.396 31.823 -0.396 0.000 0.988 108 V HN 1.071 nan 8.190 nan 0.000 0.431 109 G N 3.657 112.142 108.800 -0.524 0.000 2.929 109 G HA2 0.662 4.675 3.960 0.089 0.000 0.123 109 G HA3 0.662 4.675 3.960 0.089 0.000 0.123 109 G C -0.335 174.545 174.900 -0.033 0.000 1.212 109 G CA 0.487 45.481 45.100 -0.177 0.000 1.238 109 G HN 0.915 nan 8.290 nan 0.000 0.617 110 T N -1.893 112.716 114.554 0.092 0.000 2.841 110 T HA 0.550 4.953 4.350 0.089 0.000 0.296 110 T C -1.915 172.878 174.700 0.154 0.000 1.166 110 T CA -0.266 61.844 62.100 0.016 0.000 1.007 110 T CB 2.336 71.101 68.868 -0.173 0.000 1.253 110 T HN 0.421 nan 8.240 nan 0.000 0.511 111 D N 0.646 121.144 120.400 0.164 0.000 2.422 111 D HA 0.373 5.066 4.640 0.089 0.000 0.227 111 D C 1.162 177.600 176.300 0.229 0.000 1.190 111 D CA -0.150 53.946 54.000 0.159 0.000 0.905 111 D CB 0.487 41.352 40.800 0.110 0.000 1.034 111 D HN 0.468 nan 8.370 nan 0.000 0.507 112 S N 3.576 119.382 115.700 0.177 0.000 2.365 112 S HA -0.241 4.283 4.470 0.089 0.000 0.225 112 S C 1.723 176.311 174.600 -0.020 0.000 1.039 112 S CA 1.274 59.566 58.200 0.154 0.000 1.033 112 S CB -0.132 63.149 63.200 0.136 0.000 0.887 112 S HN 0.669 nan 8.310 nan 0.000 0.447 113 K N 1.500 121.819 120.400 -0.135 0.000 2.089 113 K HA -0.245 4.129 4.320 0.089 0.000 0.210 113 K C 2.157 178.560 176.600 -0.329 0.000 1.048 113 K CA 1.880 57.904 56.287 -0.438 0.000 0.926 113 K CB -0.248 31.797 32.500 -0.759 0.000 0.714 113 K HN 0.481 nan 8.250 nan 0.000 0.448 114 E N 0.410 120.507 120.200 -0.171 0.000 2.097 114 E HA -0.224 4.179 4.350 0.089 0.000 0.196 114 E C 1.826 178.302 176.600 -0.206 0.000 1.000 114 E CA 1.821 58.163 56.400 -0.096 0.000 0.804 114 E CB -0.119 29.636 29.700 0.092 0.000 0.740 114 E HN 0.547 nan 8.360 nan 0.000 0.454 115 S N -0.463 114.942 115.700 -0.493 0.000 2.382 115 S HA -0.069 4.455 4.470 0.089 0.000 0.228 115 S C 2.153 176.548 174.600 -0.343 0.000 1.027 115 S CA 0.967 58.710 58.200 -0.762 0.000 0.991 115 S CB -0.673 61.633 63.200 -1.489 0.000 0.823 115 S HN 0.389 nan 8.310 nan 0.000 0.469 116 G N 2.221 110.893 108.800 -0.213 0.000 2.402 116 G HA2 -0.030 3.983 3.960 0.089 0.000 0.216 116 G HA3 -0.030 3.983 3.960 0.089 0.000 0.216 116 G C 1.397 176.263 174.900 -0.056 0.000 1.162 116 G CA 0.870 45.923 45.100 -0.079 0.000 0.777 116 G HN 0.451 nan 8.290 nan 0.000 0.539 117 I N 1.073 121.607 120.570 -0.059 0.000 2.179 117 I HA -0.112 4.112 4.170 0.089 0.000 0.242 117 I C 2.824 178.911 176.117 -0.050 0.000 1.088 117 I CA 1.019 62.300 61.300 -0.032 0.000 1.357 117 I CB -0.948 37.026 38.000 -0.042 0.000 1.051 117 I HN 0.174 nan 8.210 nan 0.000 0.409 118 I N 0.251 120.779 120.570 -0.069 0.000 2.179 118 I HA -0.341 3.883 4.170 0.089 0.000 0.242 118 I C 2.729 178.811 176.117 -0.058 0.000 1.088 118 I CA 1.344 62.617 61.300 -0.046 0.000 1.357 118 I CB -0.398 37.578 38.000 -0.040 0.000 1.051 118 I HN 0.351 nan 8.210 nan 0.000 0.409 119 Q N 0.805 120.547 119.800 -0.096 0.000 2.084 119 Q HA -0.183 4.211 4.340 0.089 0.000 0.202 119 Q C 2.242 178.141 176.000 -0.170 0.000 0.978 119 Q CA 1.878 57.615 55.803 -0.110 0.000 0.844 119 Q CB -0.278 28.393 28.738 -0.113 0.000 0.898 119 Q HN 0.583 nan 8.270 nan 0.000 0.426 120 G N 0.531 109.241 108.800 -0.150 0.000 2.418 120 G HA2 -0.259 3.754 3.960 0.089 0.000 0.217 120 G HA3 -0.259 3.754 3.960 0.089 0.000 0.217 120 G C 0.971 175.794 174.900 -0.129 0.000 1.158 120 G CA 1.026 46.022 45.100 -0.173 0.000 0.771 120 G HN 0.362 nan 8.290 nan 0.000 0.545 121 D N 0.083 120.443 120.400 -0.067 0.000 2.144 121 D HA -0.086 4.608 4.640 0.089 0.000 0.200 121 D C 2.430 178.742 176.300 0.020 0.000 0.978 121 D CA 0.645 54.636 54.000 -0.015 0.000 0.833 121 D CB -0.250 40.555 40.800 0.009 0.000 0.961 121 D HN 0.299 nan 8.370 nan 0.000 0.470 122 L N 0.782 122.010 121.223 0.009 0.000 2.017 122 L HA -0.106 4.288 4.340 0.089 0.000 0.208 122 L C 2.082 178.993 176.870 0.067 0.000 1.073 122 L CA 1.471 56.372 54.840 0.103 0.000 0.745 122 L CB -0.600 41.509 42.059 0.083 0.000 0.894 122 L HN -0.046 nan 8.230 nan 0.000 0.432 123 I N 0.039 120.432 120.570 -0.295 0.000 2.226 123 I HA -0.285 3.939 4.170 0.089 0.000 0.245 123 I C 2.680 178.806 176.117 0.013 0.000 1.100 123 I CA 1.191 62.215 61.300 -0.460 0.000 1.374 123 I CB -0.768 36.789 38.000 -0.738 0.000 1.057 123 I HN 0.417 nan 8.210 nan 0.000 0.413 124 A N 0.991 123.810 122.820 -0.002 0.000 1.883 124 A HA -0.294 4.080 4.320 0.089 0.000 0.217 124 A C 2.414 180.111 177.584 0.188 0.000 1.186 124 A CA 2.201 54.294 52.037 0.093 0.000 0.624 124 A CB -0.623 18.396 19.000 0.032 0.000 0.822 124 A HN 0.416 nan 8.150 nan 0.000 0.444 125 K N -1.086 119.417 120.400 0.171 0.000 2.009 125 K HA -0.234 4.139 4.320 0.089 0.000 0.210 125 K C 1.978 178.658 176.600 0.134 0.000 1.049 125 K CA 1.778 58.148 56.287 0.140 0.000 0.929 125 K CB -0.469 32.121 32.500 0.149 0.000 0.714 125 K HN 0.719 nan 8.250 nan 0.000 0.440 126 H N -1.136 118.043 119.070 0.182 0.000 2.389 126 H HA -0.171 4.438 4.556 0.089 0.000 0.299 126 H C 1.947 177.259 175.328 -0.027 0.000 1.081 126 H CA 1.347 57.487 56.048 0.155 0.000 1.345 126 H CB -0.198 29.895 29.762 0.551 0.000 1.393 126 H HN 0.527 nan 8.280 nan 0.000 0.520 127 W N 2.039 123.434 121.300 0.159 0.000 2.335 127 W HA -0.207 4.507 4.660 0.089 0.000 0.311 127 W C 2.388 178.869 176.519 -0.064 0.000 1.213 127 W CA 1.637 59.041 57.345 0.099 0.000 1.274 127 W CB -0.205 29.362 29.460 0.177 0.000 1.148 127 W HN 0.117 nan 8.180 nan 0.000 0.498 128 A N 0.810 123.677 122.820 0.079 0.000 1.972 128 A HA -0.055 4.319 4.320 0.089 0.000 0.219 128 A C 2.060 179.527 177.584 -0.195 0.000 1.169 128 A CA 2.334 54.328 52.037 -0.070 0.000 0.635 128 A CB -1.167 17.850 19.000 0.028 0.000 0.810 128 A HN 0.331 nan 8.150 nan 0.000 0.446 129 A N -1.140 121.546 122.820 -0.224 0.000 2.169 129 A HA 0.111 4.484 4.320 0.089 0.000 0.212 129 A C 0.785 178.128 177.584 -0.403 0.000 1.153 129 A CA 0.330 52.203 52.037 -0.273 0.000 0.756 129 A CB -0.047 18.798 19.000 -0.259 0.000 0.813 129 A HN 0.457 nan 8.150 nan 0.000 0.471 130 N N 0.449 118.783 118.700 -0.609 0.000 2.765 130 N HA 0.101 4.895 4.740 0.089 0.000 0.277 130 N C -0.217 174.840 175.510 -0.754 0.000 1.750 130 N CA -0.217 52.328 53.050 -0.840 0.000 0.827 130 N CB 0.998 38.428 38.487 -1.761 0.000 1.200 130 N HN 0.253 nan 8.380 nan 0.000 0.494 131 Q N -0.132 119.352 119.800 -0.528 0.000 2.436 131 Q HA 0.004 4.397 4.340 0.089 0.000 0.209 131 Q C 1.783 177.579 176.000 -0.340 0.000 0.965 131 Q CA 0.424 55.915 55.803 -0.521 0.000 0.910 131 Q CB 0.002 28.515 28.738 -0.374 0.000 0.980 131 Q HN 0.569 nan 8.270 nan 0.000 0.491 132 G N -0.391 108.268 108.800 -0.234 0.000 2.479 132 G HA2 -0.210 3.804 3.960 0.089 0.000 0.220 132 G HA3 -0.210 3.804 3.960 0.089 0.000 0.220 132 G C 0.696 175.665 174.900 0.115 0.000 1.115 132 G CA 0.178 45.245 45.100 -0.056 0.000 0.757 132 G HN 0.333 nan 8.290 nan 0.000 0.560 133 W N 0.640 121.851 121.300 -0.149 0.000 2.465 133 W HA 0.155 4.868 4.660 0.089 0.000 0.268 133 W C 0.522 177.049 176.519 0.013 0.000 1.242 133 W CA -0.354 56.976 57.345 -0.025 0.000 1.248 133 W CB -0.376 29.137 29.460 0.087 0.000 1.118 133 W HN 0.132 nan 8.180 nan 0.000 0.587 134 D N 0.806 121.200 120.400 -0.010 0.000 2.551 134 D HA 0.069 4.763 4.640 0.089 0.000 0.223 134 D C 1.520 177.900 176.300 0.134 0.000 1.144 134 D CA 0.186 54.259 54.000 0.121 0.000 1.025 134 D CB -0.187 40.574 40.800 -0.065 0.000 1.085 134 D HN 0.006 nan 8.370 nan 0.000 0.506 135 L N 1.943 123.270 121.223 0.175 0.000 2.042 135 L HA -0.214 4.179 4.340 0.089 0.000 0.210 135 L C 1.992 178.915 176.870 0.088 0.000 1.076 135 L CA 1.073 55.983 54.840 0.116 0.000 0.749 135 L CB -0.430 41.694 42.059 0.109 0.000 0.893 135 L HN 0.351 nan 8.230 nan 0.000 0.432 136 N N -0.246 118.515 118.700 0.101 0.000 2.322 136 N HA -0.081 4.712 4.740 0.089 0.000 0.194 136 N C 0.123 175.677 175.510 0.073 0.000 1.126 136 N CA 0.039 53.134 53.050 0.074 0.000 0.845 136 N CB -0.090 38.435 38.487 0.065 0.000 0.976 136 N HN 0.181 nan 8.380 nan 0.000 0.475 137 K N 0.385 120.835 120.400 0.083 0.000 3.035 137 K HA -0.169 4.204 4.320 0.089 0.000 0.262 137 K C -0.536 176.111 176.600 0.079 0.000 1.024 137 K CA 1.145 57.472 56.287 0.066 0.000 0.748 137 K CB -1.236 31.286 32.500 0.037 0.000 1.247 137 K HN 0.584 nan 8.250 nan 0.000 0.482 138 D N -0.926 119.542 120.400 0.113 0.000 2.369 138 D HA 0.108 4.802 4.640 0.089 0.000 0.211 138 D C 1.170 177.548 176.300 0.131 0.000 1.077 138 D CA 0.674 54.734 54.000 0.101 0.000 0.842 138 D CB 0.248 41.098 40.800 0.082 0.000 0.947 138 D HN 0.375 nan 8.370 nan 0.000 0.509 139 G N 0.101 109.019 108.800 0.197 0.000 2.184 139 G HA2 -0.302 3.712 3.960 0.089 0.000 0.264 139 G HA3 -0.302 3.712 3.960 0.089 0.000 0.264 139 G C 0.066 175.154 174.900 0.313 0.000 0.975 139 G CA 0.379 45.634 45.100 0.257 0.000 0.642 139 G HN 0.497 nan 8.290 nan 0.000 0.536 140 Q N -0.541 119.408 119.800 0.249 0.000 2.306 140 Q HA 0.666 5.059 4.340 0.089 0.000 0.265 140 Q C 0.070 176.083 176.000 0.021 0.000 1.022 140 Q CA -0.928 54.932 55.803 0.094 0.000 0.853 140 Q CB 1.921 30.689 28.738 0.049 0.000 1.327 140 Q HN 0.374 nan 8.270 nan 0.000 0.449 141 I N 2.617 123.001 120.570 -0.311 0.000 2.322 141 I HA 0.059 4.282 4.170 0.089 0.000 0.292 141 I C -0.276 175.816 176.117 -0.041 0.000 1.060 141 I CA -0.397 60.652 61.300 -0.418 0.000 1.309 141 I CB 0.683 38.257 38.000 -0.709 0.000 1.415 141 I HN 0.376 nan 8.210 nan 0.000 0.492 142 Q N 6.804 126.621 119.800 0.029 0.000 2.323 142 Q HA 0.337 4.731 4.340 0.089 0.000 0.257 142 Q C -0.754 175.253 176.000 0.012 0.000 1.022 142 Q CA 0.061 55.859 55.803 -0.008 0.000 0.919 142 Q CB 0.476 29.203 28.738 -0.018 0.000 1.220 142 Q HN 0.491 nan 8.270 nan 0.000 0.427 143 F N 0.782 120.645 119.950 -0.144 0.000 2.556 143 F HA 0.856 5.437 4.527 0.090 0.000 0.327 143 F C -0.647 175.033 175.800 -0.200 0.000 1.059 143 F CA -1.667 56.244 58.000 -0.148 0.000 0.953 143 F CB 0.817 39.725 39.000 -0.153 0.000 1.227 143 F HN 0.185 nan 8.300 nan 0.000 0.478 144 V N 1.544 121.403 119.914 -0.092 0.000 2.715 144 V HA 0.787 4.960 4.120 0.089 0.000 0.310 144 V C -1.463 174.698 176.094 0.112 0.000 1.054 144 V CA -1.016 61.117 62.300 -0.279 0.000 0.928 144 V CB 1.552 33.087 31.823 -0.480 0.000 1.007 144 V HN 1.123 nan 8.190 nan 0.000 0.437 145 L N 4.046 125.317 121.223 0.079 0.000 2.409 145 L HA 0.640 5.034 4.340 0.089 0.000 0.272 145 L C -1.239 175.793 176.870 0.271 0.000 0.980 145 L CA -0.637 54.339 54.840 0.227 0.000 0.826 145 L CB 1.762 43.987 42.059 0.276 0.000 1.268 145 L HN 0.768 nan 8.230 nan 0.000 0.407 146 L N 5.519 126.885 121.223 0.238 0.000 2.264 146 L HA 0.451 4.844 4.340 0.089 0.000 0.287 146 L C -0.094 176.795 176.870 0.033 0.000 1.039 146 L CA -0.220 54.720 54.840 0.168 0.000 0.829 146 L CB 1.164 43.297 42.059 0.124 0.000 1.211 146 L HN 0.545 nan 8.230 nan 0.000 0.427 147 K N 1.732 122.113 120.400 -0.031 0.000 2.118 147 K HA 0.538 4.912 4.320 0.089 0.000 0.267 147 K C 0.552 176.906 176.600 -0.410 0.000 0.991 147 K CA -0.403 55.784 56.287 -0.167 0.000 0.916 147 K CB 1.390 33.818 32.500 -0.121 0.000 1.041 147 K HN 0.594 nan 8.250 nan 0.000 0.455 148 G N 1.631 109.954 108.800 -0.794 0.000 2.486 148 G HA2 0.033 4.047 3.960 0.089 0.000 0.272 148 G HA3 0.033 4.047 3.960 0.089 0.000 0.272 148 G C -0.838 173.401 174.900 -1.103 0.000 1.426 148 G CA -0.477 43.554 45.100 -1.782 0.000 1.058 148 G HN 0.731 nan 8.290 nan 0.000 0.531 149 E N 1.205 120.689 120.200 -1.193 0.000 2.480 149 E HA 0.107 4.510 4.350 0.089 0.000 0.258 149 E C -2.109 174.387 176.600 -0.175 0.000 0.984 149 E CA -0.930 55.242 56.400 -0.381 0.000 0.930 149 E CB 0.528 30.218 29.700 -0.017 0.000 0.936 149 E HN 0.097 nan 8.360 nan 0.000 0.466 150 P HA -0.062 nan 4.420 nan 0.000 0.264 150 P C 0.711 178.013 177.300 0.004 0.000 1.183 150 P CA 0.902 63.971 63.100 -0.053 0.000 0.763 150 P CB 0.656 32.330 31.700 -0.044 0.000 0.807 151 G N 1.299 110.112 108.800 0.021 0.000 2.225 151 G HA2 -0.254 3.760 3.960 0.089 0.000 0.254 151 G HA3 -0.254 3.760 3.960 0.089 0.000 0.254 151 G C 0.341 175.289 174.900 0.079 0.000 0.988 151 G CA -0.106 45.013 45.100 0.032 0.000 0.625 151 G HN 0.774 nan 8.290 nan 0.000 0.527 152 H N 2.503 121.592 119.070 0.032 0.000 2.848 152 H HA 0.305 4.915 4.556 0.089 0.000 0.317 152 H C -1.045 174.345 175.328 0.104 0.000 1.046 152 H CA -0.939 55.170 56.048 0.102 0.000 1.470 152 H CB 1.432 31.359 29.762 0.275 0.000 1.483 152 H HN 0.089 nan 8.280 nan 0.000 0.548 153 P HA -0.149 nan 4.420 nan 0.000 0.216 153 P C 0.977 178.457 177.300 0.300 0.000 1.150 153 P CA 1.195 64.397 63.100 0.169 0.000 0.843 153 P CB 0.479 32.194 31.700 0.025 0.000 0.787 154 D N -0.940 119.792 120.400 0.554 0.000 2.144 154 D HA -0.080 4.613 4.640 0.089 0.000 0.200 154 D C 2.006 178.498 176.300 0.319 0.000 0.978 154 D CA 1.404 55.628 54.000 0.374 0.000 0.833 154 D CB -0.636 40.344 40.800 0.300 0.000 0.961 154 D HN 0.057 nan 8.370 nan 0.000 0.470 155 A N 1.433 124.458 122.820 0.341 0.000 1.877 155 A HA -0.177 4.196 4.320 0.089 0.000 0.216 155 A C 2.061 179.678 177.584 0.054 0.000 1.186 155 A CA 1.267 53.340 52.037 0.060 0.000 0.620 155 A CB -0.258 18.611 19.000 -0.220 0.000 0.822 155 A HN 0.030 nan 8.150 nan 0.000 0.443 156 E N 0.010 120.269 120.200 0.098 0.000 2.047 156 E HA -0.100 4.304 4.350 0.089 0.000 0.191 156 E C 2.347 179.007 176.600 0.099 0.000 0.987 156 E CA 1.307 57.749 56.400 0.070 0.000 0.799 156 E CB -0.693 29.048 29.700 0.069 0.000 0.752 156 E HN 0.564 nan 8.360 nan 0.000 0.449 157 A N 1.455 124.366 122.820 0.151 0.000 1.898 157 A HA -0.140 4.234 4.320 0.089 0.000 0.216 157 A C 2.200 179.911 177.584 0.212 0.000 1.181 157 A CA 1.243 53.421 52.037 0.235 0.000 0.620 157 A CB -0.392 18.704 19.000 0.162 0.000 0.819 157 A HN 0.091 nan 8.150 nan 0.000 0.442 158 R N -0.860 119.704 120.500 0.107 0.000 2.096 158 R HA -0.070 4.323 4.340 0.089 0.000 0.235 158 R C 2.197 178.510 176.300 0.022 0.000 1.127 158 R CA 1.768 57.895 56.100 0.045 0.000 0.968 158 R CB -0.595 29.720 30.300 0.025 0.000 0.861 158 R HN 0.515 nan 8.270 nan 0.000 0.440 159 T N -0.051 114.514 114.554 0.017 0.000 2.737 159 T HA -0.099 4.305 4.350 0.089 0.000 0.265 159 T C 1.840 176.508 174.700 -0.053 0.000 1.038 159 T CA 1.731 63.818 62.100 -0.022 0.000 1.144 159 T CB -0.224 68.634 68.868 -0.018 0.000 0.866 159 T HN 0.273 nan 8.240 nan 0.000 0.434 160 T N 0.862 115.386 114.554 -0.049 0.000 2.708 160 T HA -0.067 4.337 4.350 0.089 0.000 0.266 160 T C 1.627 176.174 174.700 -0.255 0.000 1.037 160 T CA 1.268 63.261 62.100 -0.178 0.000 1.146 160 T CB -0.438 68.273 68.868 -0.261 0.000 0.865 160 T HN 0.430 nan 8.240 nan 0.000 0.435 161 Y N 0.119 120.374 120.300 -0.076 0.000 2.475 161 Y HA 0.157 4.762 4.550 0.093 0.000 0.289 161 Y C 2.361 178.188 175.900 -0.122 0.000 1.121 161 Y CA -0.122 57.927 58.100 -0.085 0.000 1.257 161 Y CB -0.361 38.059 38.460 -0.068 0.000 1.026 161 Y HN 0.002 nan 8.280 nan 0.000 0.555 162 V N 0.114 120.007 119.914 -0.035 0.000 2.343 162 V HA -0.246 3.928 4.120 0.089 0.000 0.247 162 V C 1.914 177.877 176.094 -0.220 0.000 1.051 162 V CA 1.765 63.982 62.300 -0.139 0.000 1.036 162 V CB -0.358 31.354 31.823 -0.185 0.000 0.654 162 V HN 0.314 nan 8.190 nan 0.000 0.451 163 I N 0.010 120.428 120.570 -0.253 0.000 2.333 163 I HA -0.134 4.090 4.170 0.089 0.000 0.246 163 I C 2.396 178.393 176.117 -0.201 0.000 1.106 163 I CA 1.738 62.861 61.300 -0.295 0.000 1.411 163 I CB -1.453 36.374 38.000 -0.288 0.000 1.082 163 I HN 0.379 nan 8.210 nan 0.000 0.420 164 K N 1.002 121.295 120.400 -0.179 0.000 2.063 164 K HA -0.265 4.108 4.320 0.089 0.000 0.208 164 K C 2.084 178.632 176.600 -0.087 0.000 1.048 164 K CA 1.859 58.057 56.287 -0.148 0.000 0.928 164 K CB 0.076 32.441 32.500 -0.225 0.000 0.713 164 K HN 0.074 nan 8.250 nan 0.000 0.442 165 E N 0.872 121.036 120.200 -0.060 0.000 2.072 165 E HA -0.138 4.265 4.350 0.089 0.000 0.191 165 E C 1.947 178.501 176.600 -0.077 0.000 0.985 165 E CA 1.187 57.565 56.400 -0.038 0.000 0.801 165 E CB -0.225 29.464 29.700 -0.019 0.000 0.750 165 E HN 0.325 nan 8.360 nan 0.000 0.452 166 L N 0.587 121.730 121.223 -0.134 0.000 1.989 166 L HA -0.248 4.145 4.340 0.089 0.000 0.211 166 L C 2.181 178.977 176.870 -0.122 0.000 1.071 166 L CA 1.554 56.298 54.840 -0.160 0.000 0.749 166 L CB -0.630 41.273 42.059 -0.259 0.000 0.890 166 L HN 0.203 nan 8.230 nan 0.000 0.431 167 N N -0.153 118.475 118.700 -0.119 0.000 2.120 167 N HA -0.188 4.605 4.740 0.089 0.000 0.188 167 N C 1.467 176.945 175.510 -0.054 0.000 1.024 167 N CA 1.424 54.423 53.050 -0.085 0.000 0.852 167 N CB -0.517 37.920 38.487 -0.084 0.000 1.003 167 N HN 0.292 nan 8.380 nan 0.000 0.424 168 D N 0.661 121.032 120.400 -0.047 0.000 2.178 168 D HA -0.078 4.616 4.640 0.089 0.000 0.201 168 D C 1.248 177.538 176.300 -0.015 0.000 0.980 168 D CA 0.875 54.860 54.000 -0.025 0.000 0.842 168 D CB 0.002 40.794 40.800 -0.013 0.000 0.948 168 D HN 0.135 nan 8.370 nan 0.000 0.472 169 K N -0.322 120.066 120.400 -0.021 0.000 2.487 169 K HA 0.161 4.535 4.320 0.089 0.000 0.192 169 K C 1.055 177.656 176.600 0.001 0.000 1.027 169 K CA 0.406 56.690 56.287 -0.007 0.000 1.054 169 K CB 0.551 33.047 32.500 -0.007 0.000 0.824 169 K HN 0.189 nan 8.250 nan 0.000 0.510 170 G N 1.623 110.419 108.800 -0.008 0.000 2.132 170 G HA2 -0.227 3.787 3.960 0.089 0.000 0.228 170 G HA3 -0.227 3.787 3.960 0.089 0.000 0.228 170 G C -0.002 174.903 174.900 0.008 0.000 1.000 170 G CA -0.283 44.820 45.100 0.005 0.000 0.693 170 G HN 0.281 nan 8.290 nan 0.000 0.515 171 I N 1.138 121.690 120.570 -0.030 0.000 2.354 171 I HA 0.299 4.522 4.170 0.089 0.000 0.286 171 I C 0.667 176.719 176.117 -0.108 0.000 1.007 171 I CA -0.744 60.514 61.300 -0.069 0.000 1.167 171 I CB 1.221 39.121 38.000 -0.166 0.000 1.320 171 I HN -0.049 nan 8.210 nan 0.000 0.458 172 K N 4.178 124.540 120.400 -0.064 0.000 2.258 172 K HA 0.381 4.754 4.320 0.089 0.000 0.264 172 K C 0.091 176.634 176.600 -0.095 0.000 1.007 172 K CA -0.079 56.174 56.287 -0.058 0.000 0.941 172 K CB 0.920 33.413 32.500 -0.013 0.000 0.966 172 K HN 0.660 nan 8.250 nan 0.000 0.480 173 T N -1.403 113.122 114.554 -0.048 0.000 2.909 173 T HA 0.328 4.731 4.350 0.089 0.000 0.299 173 T C -1.015 173.740 174.700 0.092 0.000 1.073 173 T CA -1.012 61.101 62.100 0.022 0.000 0.999 173 T CB 1.845 70.718 68.868 0.009 0.000 1.098 173 T HN 0.587 nan 8.240 nan 0.000 0.477 174 E N 1.592 121.847 120.200 0.091 0.000 2.216 174 E HA 0.218 4.621 4.350 0.089 0.000 0.260 174 E C -0.766 175.613 176.600 -0.367 0.000 0.880 174 E CA -0.552 55.809 56.400 -0.066 0.000 0.765 174 E CB 1.567 31.215 29.700 -0.088 0.000 1.174 174 E HN 0.720 nan 8.360 nan 0.000 0.417 175 Q N 5.714 125.204 119.800 -0.517 0.000 2.324 175 Q HA 0.110 4.504 4.340 0.089 0.000 0.257 175 Q C 0.302 175.888 176.000 -0.690 0.000 1.080 175 Q CA -0.057 55.100 55.803 -1.077 0.000 0.907 175 Q CB 0.629 29.021 28.738 -0.577 0.000 1.274 175 Q HN 0.791 nan 8.270 nan 0.000 0.434 176 L N 2.198 122.974 121.223 -0.745 0.000 2.162 176 L HA 0.024 4.418 4.340 0.089 0.000 0.205 176 L C 0.562 177.087 176.870 -0.574 0.000 1.086 176 L CA 0.708 55.236 54.840 -0.520 0.000 0.778 176 L CB 0.120 41.913 42.059 -0.444 0.000 0.928 176 L HN 0.603 nan 8.230 nan 0.000 0.446 177 Q N -0.280 119.065 119.800 -0.759 0.000 2.435 177 Q HA 0.569 4.962 4.340 0.089 0.000 0.282 177 Q C -1.425 174.174 176.000 -0.669 0.000 1.020 177 Q CA -0.308 54.981 55.803 -0.858 0.000 0.820 177 Q CB 3.454 31.103 28.738 -1.814 0.000 1.436 177 Q HN 0.025 nan 8.270 nan 0.000 0.395 178 L N 1.342 122.369 121.223 -0.326 0.000 2.543 178 L HA 0.610 5.004 4.340 0.089 0.000 0.265 178 L C -1.975 174.972 176.870 0.128 0.000 0.945 178 L CA -0.251 54.553 54.840 -0.059 0.000 0.869 178 L CB 1.905 43.935 42.059 -0.048 0.000 1.294 178 L HN 0.565 nan 8.230 nan 0.000 0.405 179 D N 1.375 121.942 120.400 0.278 0.000 2.623 179 D HA 0.276 4.969 4.640 0.089 0.000 0.241 179 D C -1.304 175.050 176.300 0.091 0.000 1.241 179 D CA -0.089 54.027 54.000 0.194 0.000 0.788 179 D CB 2.827 43.788 40.800 0.268 0.000 1.413 179 D HN 0.413 nan 8.370 nan 0.000 0.429 180 T N 0.184 114.736 114.554 -0.004 0.000 2.907 180 T HA 0.589 4.993 4.350 0.089 0.000 0.298 180 T C 0.337 174.980 174.700 -0.095 0.000 1.017 180 T CA 0.172 62.218 62.100 -0.089 0.000 1.118 180 T CB 0.667 69.458 68.868 -0.128 0.000 0.948 180 T HN 0.351 nan 8.240 nan 0.000 0.531 181 A N 5.269 128.012 122.820 -0.128 0.000 2.589 181 A HA 0.397 4.770 4.320 0.089 0.000 0.283 181 A C 1.064 178.592 177.584 -0.094 0.000 1.187 181 A CA -0.280 51.695 52.037 -0.103 0.000 0.957 181 A CB -0.127 18.819 19.000 -0.090 0.000 1.175 181 A HN 0.867 nan 8.150 nan 0.000 0.532 182 M N -2.400 117.083 119.600 -0.194 0.000 2.576 182 M HA -0.261 4.272 4.480 0.089 0.000 0.200 182 M C 0.017 176.323 176.300 0.009 0.000 0.487 182 M CA 1.128 56.321 55.300 -0.178 0.000 0.553 182 M CB -2.758 29.829 32.600 -0.021 0.000 2.042 182 M HN 0.942 nan 8.290 nan 0.000 0.758 183 W N -2.171 119.143 121.300 0.024 0.000 2.303 183 W HA -0.225 4.490 4.660 0.091 0.000 0.267 183 W C -0.080 176.470 176.519 0.053 0.000 1.054 183 W CA 0.583 57.949 57.345 0.035 0.000 0.501 183 W CB -1.599 27.901 29.460 0.067 0.000 2.076 183 W HN 0.360 nan 8.180 nan 0.000 1.317 184 D N -0.498 120.027 120.400 0.209 0.000 2.185 184 D HA 0.304 4.997 4.640 0.089 0.000 0.247 184 D C 1.113 177.463 176.300 0.083 0.000 1.027 184 D CA -0.112 53.974 54.000 0.144 0.000 0.861 184 D CB 1.600 42.465 40.800 0.108 0.000 1.202 184 D HN -0.252 nan 8.370 nan 0.000 0.453 185 T N 1.030 115.628 114.554 0.074 0.000 2.708 185 T HA -0.134 4.269 4.350 0.089 0.000 0.266 185 T C 1.793 176.502 174.700 0.016 0.000 1.037 185 T CA 1.674 63.801 62.100 0.045 0.000 1.146 185 T CB 0.026 68.920 68.868 0.044 0.000 0.865 185 T HN 0.520 nan 8.240 nan 0.000 0.435 186 A N 1.276 124.104 122.820 0.014 0.000 1.898 186 A HA -0.139 4.234 4.320 0.089 0.000 0.216 186 A C 2.300 179.868 177.584 -0.027 0.000 1.181 186 A CA 1.414 53.448 52.037 -0.004 0.000 0.620 186 A CB -0.642 18.359 19.000 0.001 0.000 0.819 186 A HN 0.527 nan 8.150 nan 0.000 0.442 187 Q N -0.727 119.058 119.800 -0.025 0.000 2.084 187 Q HA -0.131 4.263 4.340 0.089 0.000 0.202 187 Q C 2.425 178.363 176.000 -0.103 0.000 0.978 187 Q CA 1.373 57.142 55.803 -0.057 0.000 0.844 187 Q CB -0.356 28.357 28.738 -0.042 0.000 0.898 187 Q HN 0.695 nan 8.270 nan 0.000 0.426 188 A N 1.403 124.175 122.820 -0.079 0.000 1.898 188 A HA -0.206 4.168 4.320 0.089 0.000 0.216 188 A C 2.003 179.506 177.584 -0.135 0.000 1.181 188 A CA 1.494 53.464 52.037 -0.112 0.000 0.620 188 A CB -0.397 18.578 19.000 -0.041 0.000 0.819 188 A HN 0.209 nan 8.150 nan 0.000 0.442 189 K N -0.379 119.973 120.400 -0.080 0.000 2.032 189 K HA -0.232 4.141 4.320 0.089 0.000 0.209 189 K C 1.339 177.877 176.600 -0.104 0.000 1.048 189 K CA 1.933 58.180 56.287 -0.067 0.000 0.927 189 K CB -0.238 32.243 32.500 -0.031 0.000 0.712 189 K HN 0.366 nan 8.250 nan 0.000 0.441 190 D N 0.459 120.789 120.400 -0.116 0.000 2.144 190 D HA -0.122 4.571 4.640 0.089 0.000 0.200 190 D C 1.869 178.027 176.300 -0.237 0.000 0.978 190 D CA 0.928 54.850 54.000 -0.130 0.000 0.833 190 D CB 0.041 40.779 40.800 -0.102 0.000 0.961 190 D HN 0.141 nan 8.370 nan 0.000 0.470 191 K N 0.198 120.382 120.400 -0.360 0.000 2.025 191 K HA -0.060 4.313 4.320 0.089 0.000 0.207 191 K C 2.059 178.080 176.600 -0.965 0.000 1.049 191 K CA 0.478 56.344 56.287 -0.701 0.000 0.933 191 K CB -0.466 31.544 32.500 -0.816 0.000 0.714 191 K HN 0.173 nan 8.250 nan 0.000 0.438 192 M N 2.036 121.266 119.600 -0.616 0.000 2.117 192 M HA -0.159 4.375 4.480 0.089 0.000 0.262 192 M C 1.668 177.871 176.300 -0.163 0.000 1.065 192 M CA 1.645 56.760 55.300 -0.309 0.000 1.114 192 M CB -0.425 32.115 32.600 -0.100 0.000 1.361 192 M HN 0.040 nan 8.290 nan 0.000 0.408 193 D N -0.283 120.037 120.400 -0.133 0.000 2.104 193 D HA -0.138 4.556 4.640 0.089 0.000 0.194 193 D C 1.853 178.127 176.300 -0.043 0.000 0.994 193 D CA 1.749 55.742 54.000 -0.013 0.000 0.830 193 D CB -0.125 40.709 40.800 0.057 0.000 0.959 193 D HN 0.444 nan 8.370 nan 0.000 0.452 194 A N 0.576 123.324 122.820 -0.120 0.000 1.883 194 A HA -0.198 4.175 4.320 0.089 0.000 0.217 194 A C 2.197 179.807 177.584 0.043 0.000 1.186 194 A CA 1.468 53.462 52.037 -0.072 0.000 0.624 194 A CB -1.281 17.628 19.000 -0.151 0.000 0.822 194 A HN 0.372 nan 8.150 nan 0.000 0.444 195 W N -0.126 121.128 121.300 -0.076 0.000 2.363 195 W HA -0.041 4.672 4.660 0.089 0.000 0.296 195 W C 1.940 178.375 176.519 -0.141 0.000 1.212 195 W CA 0.724 58.012 57.345 -0.095 0.000 1.260 195 W CB -1.234 28.172 29.460 -0.089 0.000 1.131 195 W HN 0.276 nan 8.180 nan 0.000 0.530 196 L N -0.039 121.171 121.223 -0.022 0.000 2.376 196 L HA -0.090 4.304 4.340 0.089 0.000 0.219 196 L C 1.831 178.548 176.870 -0.256 0.000 1.133 196 L CA 0.886 55.550 54.840 -0.293 0.000 0.816 196 L CB -0.554 41.030 42.059 -0.791 0.000 0.933 196 L HN -0.204 nan 8.230 nan 0.000 0.449 197 S N -0.823 114.832 115.700 -0.074 0.000 2.540 197 S HA 0.200 4.723 4.470 0.089 0.000 0.218 197 S C 0.913 175.545 174.600 0.054 0.000 0.977 197 S CA 0.034 58.272 58.200 0.063 0.000 0.918 197 S CB 0.457 63.730 63.200 0.123 0.000 0.806 197 S HN 0.427 nan 8.310 nan 0.000 0.496 198 G N 2.287 111.115 108.800 0.047 0.000 2.522 198 G HA2 0.498 4.511 3.960 0.089 0.000 0.304 198 G HA3 0.498 4.511 3.960 0.089 0.000 0.304 198 G C -2.014 172.901 174.900 0.024 0.000 1.210 198 G CA -1.373 43.755 45.100 0.047 0.000 0.960 198 G HN 0.040 nan 8.290 nan 0.000 0.497 199 P HA -0.160 nan 4.420 nan 0.000 0.217 199 P C 0.694 177.991 177.300 -0.004 0.000 1.125 199 P CA 0.768 63.870 63.100 0.004 0.000 0.897 199 P CB -0.165 31.533 31.700 -0.004 0.000 0.561 200 N N -0.333 118.357 118.700 -0.016 0.000 3.257 200 N HA -0.144 4.650 4.740 0.089 0.000 0.213 200 N C 1.123 176.611 175.510 -0.037 0.000 2.095 200 N CA 0.347 53.380 53.050 -0.027 0.000 1.073 200 N CB -0.703 37.759 38.487 -0.042 0.000 1.631 200 N HN 0.230 nan 8.380 nan 0.000 0.539 201 A N 1.723 124.529 122.820 -0.024 0.000 1.986 201 A HA -0.284 4.089 4.320 0.089 0.000 0.220 201 A C 2.180 179.749 177.584 -0.024 0.000 1.171 201 A CA 1.616 53.636 52.037 -0.027 0.000 0.640 201 A CB -0.438 18.546 19.000 -0.028 0.000 0.811 201 A HN 0.692 nan 8.150 nan 0.000 0.451 202 N N 0.079 118.772 118.700 -0.011 0.000 2.519 202 N HA -0.155 4.639 4.740 0.089 0.000 0.186 202 N C 1.133 176.642 175.510 -0.001 0.000 1.062 202 N CA 1.370 54.421 53.050 0.000 0.000 0.910 202 N CB -0.358 38.134 38.487 0.008 0.000 0.958 202 N HN 0.576 nan 8.380 nan 0.000 0.445 203 K N 0.237 120.626 120.400 -0.018 0.000 2.365 203 K HA 0.205 4.579 4.320 0.089 0.000 0.197 203 K C 0.494 177.081 176.600 -0.021 0.000 1.042 203 K CA 0.053 56.328 56.287 -0.020 0.000 0.987 203 K CB 0.304 32.775 32.500 -0.047 0.000 0.779 203 K HN 0.220 nan 8.250 nan 0.000 0.484 204 I N 2.024 122.573 120.570 -0.034 0.000 2.587 204 I HA -0.080 4.144 4.170 0.089 0.000 0.284 204 I C 1.011 177.134 176.117 0.010 0.000 1.134 204 I CA 0.535 61.813 61.300 -0.036 0.000 1.410 204 I CB 0.677 38.650 38.000 -0.044 0.000 1.392 204 I HN 0.165 nan 8.210 nan 0.000 0.545 205 E N 4.280 124.504 120.200 0.040 0.000 2.364 205 E HA 0.208 4.611 4.350 0.089 0.000 0.203 205 E C -0.525 176.104 176.600 0.047 0.000 0.888 205 E CA 0.336 56.795 56.400 0.099 0.000 0.989 205 E CB 1.064 30.908 29.700 0.239 0.000 0.985 205 E HN 0.393 nan 8.360 nan 0.000 0.499 206 V N 1.579 121.526 119.914 0.055 0.000 2.851 206 V HA 0.243 4.417 4.120 0.089 0.000 0.307 206 V C -0.755 175.395 176.094 0.094 0.000 1.129 206 V CA -0.916 61.414 62.300 0.051 0.000 0.932 206 V CB 2.376 34.256 31.823 0.096 0.000 1.024 206 V HN -0.150 nan 8.190 nan 0.000 0.426 207 V N 5.569 125.541 119.914 0.096 0.000 2.370 207 V HA 0.531 4.704 4.120 0.089 0.000 0.279 207 V C -0.216 175.988 176.094 0.184 0.000 1.029 207 V CA -0.319 62.063 62.300 0.136 0.000 0.870 207 V CB 1.504 33.389 31.823 0.103 0.000 0.984 207 V HN 0.658 nan 8.190 nan 0.000 0.451 208 I N 4.322 124.993 120.570 0.169 0.000 2.378 208 I HA 0.749 4.973 4.170 0.089 0.000 0.291 208 I C 0.233 176.424 176.117 0.123 0.000 0.992 208 I CA -0.422 60.951 61.300 0.122 0.000 1.154 208 I CB 1.761 39.755 38.000 -0.010 0.000 1.315 208 I HN 0.670 nan 8.210 nan 0.000 0.448 209 A N 4.545 127.433 122.820 0.113 0.000 2.365 209 A HA 0.459 4.833 4.320 0.089 0.000 0.318 209 A C 0.222 177.859 177.584 0.087 0.000 1.091 209 A CA -0.698 51.399 52.037 0.100 0.000 0.763 209 A CB 0.814 19.875 19.000 0.101 0.000 1.248 209 A HN 0.846 nan 8.150 nan 0.000 0.442 210 N N 0.476 119.226 118.700 0.084 0.000 2.459 210 N HA -0.091 4.703 4.740 0.089 0.000 0.181 210 N C 0.132 175.792 175.510 0.250 0.000 1.046 210 N CA 0.828 53.956 53.050 0.131 0.000 0.904 210 N CB 0.084 38.621 38.487 0.083 0.000 0.964 210 N HN 0.809 nan 8.380 nan 0.000 0.444 211 N N -0.890 117.956 118.700 0.244 0.000 2.853 211 N HA 0.108 4.902 4.740 0.089 0.000 0.258 211 N C -0.543 175.045 175.510 0.131 0.000 1.444 211 N CA -0.520 52.645 53.050 0.191 0.000 0.837 211 N CB 0.747 39.379 38.487 0.240 0.000 1.489 211 N HN -0.357 nan 8.380 nan 0.000 0.529 212 D N 0.204 120.660 120.400 0.092 0.000 2.144 212 D HA 0.034 4.728 4.640 0.089 0.000 0.200 212 D C 1.703 178.053 176.300 0.084 0.000 0.978 212 D CA 1.818 55.862 54.000 0.074 0.000 0.833 212 D CB -0.418 40.420 40.800 0.063 0.000 0.961 212 D HN 0.685 nan 8.370 nan 0.000 0.470 213 A N 0.651 123.537 122.820 0.110 0.000 1.908 213 A HA -0.180 4.194 4.320 0.089 0.000 0.218 213 A C 2.250 179.891 177.584 0.095 0.000 1.181 213 A CA 1.415 53.516 52.037 0.107 0.000 0.627 213 A CB -0.522 18.561 19.000 0.138 0.000 0.818 213 A HN 0.160 nan 8.150 nan 0.000 0.445 214 M N -0.801 118.869 119.600 0.117 0.000 2.200 214 M HA -0.075 4.459 4.480 0.089 0.000 0.265 214 M C 2.555 178.890 176.300 0.059 0.000 1.066 214 M CA 1.179 56.528 55.300 0.081 0.000 1.127 214 M CB -0.418 32.234 32.600 0.088 0.000 1.379 214 M HN 0.478 nan 8.290 nan 0.000 0.420 215 A N 0.574 123.435 122.820 0.067 0.000 1.908 215 A HA -0.196 4.178 4.320 0.089 0.000 0.218 215 A C 2.133 179.733 177.584 0.025 0.000 1.181 215 A CA 1.748 53.812 52.037 0.046 0.000 0.627 215 A CB -0.657 18.367 19.000 0.039 0.000 0.818 215 A HN 0.474 nan 8.150 nan 0.000 0.445 216 M N -0.832 118.786 119.600 0.030 0.000 2.229 216 M HA -0.073 4.460 4.480 0.089 0.000 0.264 216 M C 2.305 178.616 176.300 0.017 0.000 1.063 216 M CA 1.229 56.541 55.300 0.021 0.000 1.114 216 M CB -0.557 32.060 32.600 0.028 0.000 1.387 216 M HN 0.525 nan 8.290 nan 0.000 0.420 217 G N 0.244 109.056 108.800 0.019 0.000 2.418 217 G HA2 -0.150 3.864 3.960 0.089 0.000 0.217 217 G HA3 -0.150 3.864 3.960 0.089 0.000 0.217 217 G C 1.638 176.538 174.900 -0.001 0.000 1.158 217 G CA 0.994 46.097 45.100 0.005 0.000 0.771 217 G HN 0.526 nan 8.290 nan 0.000 0.545 218 A N 0.166 122.989 122.820 0.005 0.000 1.902 218 A HA 0.050 4.424 4.320 0.089 0.000 0.217 218 A C 2.603 180.195 177.584 0.013 0.000 1.181 218 A CA 1.826 53.870 52.037 0.012 0.000 0.623 218 A CB -0.689 18.334 19.000 0.038 0.000 0.818 218 A HN 0.265 nan 8.150 nan 0.000 0.443 219 V N 0.254 120.171 119.914 0.005 0.000 2.332 219 V HA -0.308 3.866 4.120 0.089 0.000 0.248 219 V C 2.441 178.542 176.094 0.012 0.000 1.055 219 V CA 2.402 64.701 62.300 -0.000 0.000 1.038 219 V CB -0.838 30.980 31.823 -0.009 0.000 0.651 219 V HN 0.649 nan 8.190 nan 0.000 0.450 220 E N 0.088 120.296 120.200 0.014 0.000 2.077 220 E HA -0.183 4.221 4.350 0.089 0.000 0.193 220 E C 2.350 178.971 176.600 0.035 0.000 0.989 220 E CA 1.283 57.694 56.400 0.018 0.000 0.800 220 E CB -0.328 29.380 29.700 0.012 0.000 0.746 220 E HN 0.611 nan 8.360 nan 0.000 0.452 221 A N 1.328 124.173 122.820 0.042 0.000 1.902 221 A HA -0.153 4.221 4.320 0.089 0.000 0.217 221 A C 2.222 179.894 177.584 0.147 0.000 1.181 221 A CA 1.007 53.099 52.037 0.091 0.000 0.623 221 A CB -0.667 18.362 19.000 0.049 0.000 0.818 221 A HN 0.116 nan 8.150 nan 0.000 0.443 222 L N -0.536 120.736 121.223 0.081 0.000 2.042 222 L HA -0.236 4.157 4.340 0.089 0.000 0.210 222 L C 2.650 179.574 176.870 0.090 0.000 1.076 222 L CA 2.050 56.937 54.840 0.077 0.000 0.749 222 L CB -0.430 41.646 42.059 0.029 0.000 0.893 222 L HN 0.484 nan 8.230 nan 0.000 0.432 223 K N 0.384 120.819 120.400 0.058 0.000 2.063 223 K HA -0.206 4.168 4.320 0.089 0.000 0.208 223 K C 2.106 178.728 176.600 0.037 0.000 1.048 223 K CA 1.429 57.740 56.287 0.040 0.000 0.928 223 K CB -0.123 32.390 32.500 0.023 0.000 0.713 223 K HN 0.277 nan 8.250 nan 0.000 0.442 224 A N 0.436 123.279 122.820 0.039 0.000 2.019 224 A HA -0.152 4.222 4.320 0.089 0.000 0.219 224 A C 1.439 178.960 177.584 -0.106 0.000 1.164 224 A CA 1.265 53.284 52.037 -0.031 0.000 0.644 224 A CB -0.545 18.429 19.000 -0.044 0.000 0.805 224 A HN 0.435 nan 8.150 nan 0.000 0.449 225 H N -1.653 117.421 119.070 0.006 0.000 2.529 225 H HA 0.053 4.663 4.556 0.089 0.000 0.277 225 H C 0.342 175.677 175.328 0.011 0.000 1.004 225 H CA 0.359 56.413 56.048 0.010 0.000 1.167 225 H CB 0.142 29.913 29.762 0.016 0.000 1.445 225 H HN 0.534 nan 8.280 nan 0.000 0.554 226 N N 1.533 120.287 118.700 0.090 0.000 2.740 226 N HA -0.167 4.627 4.740 0.089 0.000 0.248 226 N C -0.123 175.429 175.510 0.069 0.000 1.062 226 N CA 0.376 53.463 53.050 0.061 0.000 0.704 226 N CB -0.623 37.890 38.487 0.043 0.000 0.968 226 N HN 0.226 nan 8.380 nan 0.000 0.547 227 K N -0.797 119.650 120.400 0.078 0.000 2.618 227 K HA 0.313 4.686 4.320 0.089 0.000 0.207 227 K C 0.847 177.462 176.600 0.024 0.000 1.058 227 K CA -0.074 56.245 56.287 0.052 0.000 1.086 227 K CB 0.235 32.767 32.500 0.053 0.000 0.827 227 K HN 0.151 nan 8.250 nan 0.000 0.481 228 S N 0.486 116.200 115.700 0.024 0.000 2.507 228 S HA -0.059 4.465 4.470 0.089 0.000 0.235 228 S C 1.677 176.273 174.600 -0.007 0.000 0.988 228 S CA 0.722 58.925 58.200 0.005 0.000 0.944 228 S CB 0.021 63.229 63.200 0.013 0.000 0.762 228 S HN 0.216 nan 8.310 nan 0.000 0.526 229 S N 1.099 116.804 115.700 0.008 0.000 2.474 229 S HA 0.118 4.642 4.470 0.089 0.000 0.235 229 S C 0.667 175.224 174.600 -0.072 0.000 0.997 229 S CA 0.414 58.623 58.200 0.015 0.000 0.949 229 S CB -0.265 62.967 63.200 0.053 0.000 0.766 229 S HN 0.469 nan 8.310 nan 0.000 0.517 230 I N 3.953 124.462 120.570 -0.102 0.000 2.471 230 I HA 0.145 4.368 4.170 0.089 0.000 0.286 230 I C -2.093 173.854 176.117 -0.283 0.000 1.079 230 I CA -2.114 59.068 61.300 -0.196 0.000 1.398 230 I CB 0.764 38.705 38.000 -0.098 0.000 1.403 230 I HN -0.009 nan 8.210 nan 0.000 0.530 231 P HA 0.211 nan 4.420 nan 0.000 0.278 231 P C -0.886 176.204 177.300 -0.349 0.000 1.238 231 P CA -0.198 62.573 63.100 -0.548 0.000 0.794 231 P CB 1.609 32.676 31.700 -1.054 0.000 0.955 232 V N 3.134 122.805 119.914 -0.405 0.000 2.604 232 V HA 0.463 4.636 4.120 0.089 0.000 0.305 232 V C -0.317 175.493 176.094 -0.473 0.000 1.043 232 V CA -0.384 61.772 62.300 -0.240 0.000 0.888 232 V CB 1.280 33.024 31.823 -0.132 0.000 0.995 232 V HN 0.383 nan 8.190 nan 0.000 0.429 233 F N 1.758 121.671 119.950 -0.061 0.000 2.532 233 F HA 0.856 5.437 4.527 0.089 0.000 0.321 233 F C 0.747 176.526 175.800 -0.035 0.000 1.089 233 F CA -0.334 57.628 58.000 -0.062 0.000 0.926 233 F CB 2.396 41.350 39.000 -0.077 0.000 1.168 233 F HN 0.662 nan 8.300 nan 0.000 0.459 234 G N 0.707 109.582 108.800 0.124 0.000 3.211 234 G HA2 0.753 4.767 3.960 0.089 0.000 0.262 234 G HA3 0.753 4.767 3.960 0.089 0.000 0.262 234 G C -1.911 173.023 174.900 0.055 0.000 1.352 234 G CA -0.932 44.216 45.100 0.080 0.000 1.004 234 G HN 0.475 nan 8.290 nan 0.000 0.559 235 V N 0.037 119.973 119.914 0.037 0.000 2.733 235 V HA 0.621 4.794 4.120 0.089 0.000 0.306 235 V C -0.596 175.498 176.094 -0.001 0.000 1.084 235 V CA -0.396 61.903 62.300 -0.003 0.000 0.905 235 V CB 2.006 33.803 31.823 -0.044 0.000 1.010 235 V HN 0.911 nan 8.190 nan 0.000 0.424 236 D N 2.833 123.239 120.400 0.010 0.000 4.260 236 D HA -0.072 4.621 4.640 0.089 0.000 0.229 236 D C 0.911 177.264 176.300 0.088 0.000 0.393 236 D CA 0.883 54.902 54.000 0.031 0.000 0.659 236 D CB -0.667 40.162 40.800 0.047 0.000 1.603 236 D HN 1.520 nan 8.370 nan 0.000 0.170 237 A N 0.803 123.651 122.820 0.046 0.000 2.739 237 A HA -0.194 4.180 4.320 0.089 0.000 0.296 237 A C 1.007 178.641 177.584 0.083 0.000 1.488 237 A CA 1.106 53.162 52.037 0.032 0.000 0.746 237 A CB -2.814 16.173 19.000 -0.022 0.000 1.047 237 A HN 1.206 nan 8.150 nan 0.000 0.477 238 C N -2.129 117.229 119.300 0.097 0.000 2.727 238 C HA 0.482 4.995 4.460 0.089 0.000 0.401 238 C C 0.012 175.044 174.990 0.071 0.000 1.294 238 C CA -0.484 58.595 59.018 0.102 0.000 2.134 238 C CB -0.088 27.713 27.740 0.102 0.000 2.724 238 C HN 0.503 nan 8.230 nan 0.000 0.677 239 P HA -0.181 nan 4.420 nan 0.000 0.215 239 P C 1.625 178.951 177.300 0.043 0.000 1.157 239 P CA 2.377 65.508 63.100 0.051 0.000 0.874 239 P CB -0.143 31.581 31.700 0.039 0.000 0.790 240 E N -0.044 120.180 120.200 0.039 0.000 2.153 240 E HA -0.148 4.255 4.350 0.089 0.000 0.194 240 E C 1.974 178.592 176.600 0.030 0.000 0.988 240 E CA 1.598 58.018 56.400 0.033 0.000 0.811 240 E CB -1.308 28.410 29.700 0.031 0.000 0.746 240 E HN 0.182 nan 8.360 nan 0.000 0.466 241 A N 1.953 124.793 122.820 0.033 0.000 1.930 241 A HA -0.036 4.337 4.320 0.089 0.000 0.217 241 A C 2.468 180.062 177.584 0.017 0.000 1.175 241 A CA 0.958 53.008 52.037 0.022 0.000 0.627 241 A CB -0.713 18.302 19.000 0.026 0.000 0.815 241 A HN 0.199 nan 8.150 nan 0.000 0.443 242 L N -0.717 120.523 121.223 0.028 0.000 2.083 242 L HA -0.202 4.191 4.340 0.089 0.000 0.209 242 L C 3.065 179.956 176.870 0.036 0.000 1.083 242 L CA 0.991 55.851 54.840 0.033 0.000 0.752 242 L CB -0.556 41.537 42.059 0.057 0.000 0.899 242 L HN 0.439 nan 8.230 nan 0.000 0.433 243 A N 0.130 122.970 122.820 0.034 0.000 1.933 243 A HA -0.155 4.219 4.320 0.089 0.000 0.218 243 A C 2.220 179.818 177.584 0.023 0.000 1.175 243 A CA 1.434 53.489 52.037 0.030 0.000 0.628 243 A CB -0.587 18.429 19.000 0.027 0.000 0.814 243 A HN 0.400 nan 8.150 nan 0.000 0.444 244 L N -0.739 120.493 121.223 0.015 0.000 2.240 244 L HA -0.075 4.318 4.340 0.089 0.000 0.211 244 L C 2.374 179.243 176.870 -0.002 0.000 1.106 244 L CA 0.421 55.263 54.840 0.004 0.000 0.793 244 L CB -0.421 41.636 42.059 -0.004 0.000 0.927 244 L HN 0.219 nan 8.230 nan 0.000 0.446 245 V N 0.452 120.367 119.914 0.001 0.000 2.295 245 V HA -0.313 3.860 4.120 0.089 0.000 0.246 245 V C 2.614 178.726 176.094 0.030 0.000 1.049 245 V CA 1.948 64.251 62.300 0.006 0.000 1.024 245 V CB -0.564 31.264 31.823 0.009 0.000 0.648 245 V HN 0.472 nan 8.190 nan 0.000 0.447 246 K N 0.968 121.390 120.400 0.036 0.000 2.032 246 K HA -0.231 4.142 4.320 0.089 0.000 0.209 246 K C 2.280 178.902 176.600 0.036 0.000 1.048 246 K CA 2.137 58.449 56.287 0.042 0.000 0.927 246 K CB -0.285 32.240 32.500 0.042 0.000 0.712 246 K HN 0.607 nan 8.250 nan 0.000 0.441 247 S N -1.242 114.475 115.700 0.028 0.000 2.522 247 S HA 0.083 4.607 4.470 0.089 0.000 0.227 247 S C 1.393 176.009 174.600 0.026 0.000 0.986 247 S CA 0.790 59.005 58.200 0.025 0.000 0.929 247 S CB 0.090 63.301 63.200 0.019 0.000 0.769 247 S HN 0.635 nan 8.310 nan 0.000 0.529 248 G N 0.497 109.312 108.800 0.025 0.000 2.176 248 G HA2 -0.225 3.788 3.960 0.089 0.000 0.253 248 G HA3 -0.225 3.788 3.960 0.089 0.000 0.253 248 G C 0.965 175.867 174.900 0.004 0.000 0.979 248 G CA 0.181 45.298 45.100 0.029 0.000 0.641 248 G HN 1.219 nan 8.290 nan 0.000 0.530 249 A N -0.652 122.163 122.820 -0.009 0.000 2.014 249 A HA 0.560 4.934 4.320 0.089 0.000 0.218 249 A C 1.176 178.719 177.584 -0.068 0.000 1.163 249 A CA 1.181 53.202 52.037 -0.027 0.000 0.652 249 A CB 0.051 19.043 19.000 -0.014 0.000 0.808 249 A HN 0.751 nan 8.150 nan 0.000 0.449 250 L N -1.255 119.918 121.223 -0.082 0.000 2.333 250 L HA 0.481 4.875 4.340 0.089 0.000 0.280 250 L C 1.232 177.974 176.870 -0.214 0.000 1.004 250 L CA -0.435 54.313 54.840 -0.154 0.000 0.820 250 L CB 1.912 43.908 42.059 -0.105 0.000 1.247 250 L HN 0.199 nan 8.230 nan 0.000 0.416 251 A N 2.851 125.401 122.820 -0.450 0.000 1.970 251 A HA 0.437 4.811 4.320 0.089 0.000 0.216 251 A C 0.878 178.173 177.584 -0.482 0.000 1.170 251 A CA 1.086 52.798 52.037 -0.541 0.000 0.645 251 A CB -0.046 18.315 19.000 -1.065 0.000 0.816 251 A HN 0.813 nan 8.150 nan 0.000 0.447 252 G N -3.505 105.040 108.800 -0.425 0.000 2.489 252 G HA2 0.493 4.507 3.960 0.089 0.000 0.291 252 G HA3 0.493 4.507 3.960 0.089 0.000 0.291 252 G C -0.861 174.042 174.900 0.004 0.000 1.487 252 G CA 0.418 45.462 45.100 -0.093 0.000 0.795 252 G HN 0.486 nan 8.290 nan 0.000 0.513 253 T N -1.973 112.590 114.554 0.015 0.000 2.618 253 T HA 0.722 5.125 4.350 0.089 0.000 0.293 253 T C -1.721 172.966 174.700 -0.022 0.000 1.093 253 T CA -0.230 61.875 62.100 0.009 0.000 1.061 253 T CB 1.718 70.577 68.868 -0.015 0.000 1.498 253 T HN 1.142 nan 8.240 nan 0.000 0.494 254 V N 2.502 122.399 119.914 -0.029 0.000 2.567 254 V HA 0.493 4.667 4.120 0.089 0.000 0.298 254 V C -0.558 175.552 176.094 0.027 0.000 1.047 254 V CA -0.881 61.405 62.300 -0.023 0.000 0.880 254 V CB 1.408 33.202 31.823 -0.048 0.000 1.009 254 V HN 0.868 nan 8.190 nan 0.000 0.429 255 L N 4.644 125.866 121.223 -0.000 0.000 2.534 255 L HA 0.312 4.706 4.340 0.089 0.000 0.271 255 L C 0.274 177.270 176.870 0.211 0.000 1.178 255 L CA 0.877 55.763 54.840 0.077 0.000 0.907 255 L CB 0.185 42.291 42.059 0.078 0.000 1.164 255 L HN 0.726 nan 8.230 nan 0.000 0.482 256 N N 3.460 122.271 118.700 0.185 0.000 2.457 256 N HA 0.096 4.890 4.740 0.089 0.000 0.250 256 N C -1.029 174.608 175.510 0.212 0.000 0.982 256 N CA -0.402 52.702 53.050 0.090 0.000 0.941 256 N CB 0.658 39.051 38.487 -0.155 0.000 1.120 256 N HN 0.542 nan 8.380 nan 0.000 0.505 257 D N 3.398 123.856 120.400 0.097 0.000 2.470 257 D HA 0.200 4.893 4.640 0.089 0.000 0.226 257 D C 0.926 177.327 176.300 0.169 0.000 1.196 257 D CA -0.239 53.844 54.000 0.139 0.000 0.979 257 D CB 0.340 41.188 40.800 0.079 0.000 1.059 257 D HN 0.580 nan 8.370 nan 0.000 0.515 258 A N 4.287 127.231 122.820 0.207 0.000 1.933 258 A HA -0.217 4.156 4.320 0.089 0.000 0.218 258 A C 2.038 179.602 177.584 -0.033 0.000 1.175 258 A CA 0.931 52.969 52.037 0.002 0.000 0.628 258 A CB -0.198 18.638 19.000 -0.273 0.000 0.814 258 A HN 0.472 nan 8.150 nan 0.000 0.444 259 N N 0.723 119.427 118.700 0.008 0.000 2.084 259 N HA -0.125 4.669 4.740 0.089 0.000 0.190 259 N C 1.415 176.946 175.510 0.034 0.000 1.030 259 N CA 1.462 54.514 53.050 0.004 0.000 0.849 259 N CB -0.516 37.987 38.487 0.027 0.000 1.012 259 N HN 0.472 nan 8.380 nan 0.000 0.423 260 N N 1.126 119.875 118.700 0.083 0.000 2.270 260 N HA -0.055 4.738 4.740 0.089 0.000 0.181 260 N C 1.642 177.146 175.510 -0.010 0.000 1.016 260 N CA 0.564 53.709 53.050 0.159 0.000 0.870 260 N CB -0.072 38.567 38.487 0.254 0.000 0.979 260 N HN 0.461 nan 8.380 nan 0.000 0.431 261 Q N 0.529 120.300 119.800 -0.050 0.000 2.079 261 Q HA 0.019 4.413 4.340 0.089 0.000 0.200 261 Q C 2.098 177.977 176.000 -0.202 0.000 0.974 261 Q CA 1.405 57.125 55.803 -0.138 0.000 0.840 261 Q CB -0.090 28.641 28.738 -0.011 0.000 0.898 261 Q HN 0.347 nan 8.270 nan 0.000 0.430 262 A N 1.510 124.242 122.820 -0.147 0.000 1.902 262 A HA -0.240 4.134 4.320 0.089 0.000 0.217 262 A C 2.009 179.503 177.584 -0.150 0.000 1.181 262 A CA 1.672 53.596 52.037 -0.188 0.000 0.623 262 A CB -0.432 18.479 19.000 -0.150 0.000 0.818 262 A HN 0.207 nan 8.150 nan 0.000 0.443 263 K N -0.432 119.931 120.400 -0.063 0.000 2.026 263 K HA -0.073 4.300 4.320 0.089 0.000 0.208 263 K C 2.189 178.772 176.600 -0.028 0.000 1.048 263 K CA 1.190 57.522 56.287 0.076 0.000 0.929 263 K CB -0.326 32.334 32.500 0.266 0.000 0.713 263 K HN 0.362 nan 8.250 nan 0.000 0.439 264 A N 0.538 123.058 122.820 -0.501 0.000 1.902 264 A HA -0.135 4.238 4.320 0.089 0.000 0.217 264 A C 2.175 179.384 177.584 -0.625 0.000 1.181 264 A CA 2.161 53.493 52.037 -1.175 0.000 0.623 264 A CB -1.007 16.910 19.000 -1.805 0.000 0.818 264 A HN 0.426 nan 8.150 nan 0.000 0.443 265 T N -0.843 113.430 114.554 -0.469 0.000 2.708 265 T HA -0.142 4.261 4.350 0.089 0.000 0.266 265 T C 1.633 176.146 174.700 -0.311 0.000 1.037 265 T CA 1.654 63.496 62.100 -0.429 0.000 1.146 265 T CB -0.402 68.078 68.868 -0.646 0.000 0.865 265 T HN 0.474 nan 8.240 nan 0.000 0.435 266 F N 2.280 122.033 119.950 -0.329 0.000 2.102 266 F HA -0.115 4.466 4.527 0.089 0.000 0.298 266 F C 1.973 177.678 175.800 -0.158 0.000 1.105 266 F CA 1.346 59.215 58.000 -0.220 0.000 1.239 266 F CB -0.359 38.545 39.000 -0.161 0.000 0.991 266 F HN 0.039 nan 8.300 nan 0.000 0.474 267 D N 0.418 120.774 120.400 -0.073 0.000 2.097 267 D HA -0.166 4.528 4.640 0.089 0.000 0.195 267 D C 2.278 178.448 176.300 -0.217 0.000 0.989 267 D CA 1.421 55.378 54.000 -0.072 0.000 0.827 267 D CB -0.529 40.396 40.800 0.207 0.000 0.966 267 D HN 0.236 nan 8.370 nan 0.000 0.456 268 L N 0.890 121.950 121.223 -0.272 0.000 2.056 268 L HA -0.062 4.332 4.340 0.089 0.000 0.207 268 L C 2.424 179.084 176.870 -0.350 0.000 1.078 268 L CA 1.360 56.008 54.840 -0.319 0.000 0.749 268 L CB -0.937 40.898 42.059 -0.374 0.000 0.901 268 L HN -0.050 nan 8.230 nan 0.000 0.433 269 A N -0.723 121.880 122.820 -0.362 0.000 1.902 269 A HA -0.273 4.100 4.320 0.089 0.000 0.217 269 A C 2.439 179.809 177.584 -0.356 0.000 1.181 269 A CA 2.056 53.893 52.037 -0.334 0.000 0.623 269 A CB -0.517 18.293 19.000 -0.317 0.000 0.818 269 A HN 0.390 nan 8.150 nan 0.000 0.443 270 K N -0.562 119.540 120.400 -0.498 0.000 2.025 270 K HA -0.175 4.199 4.320 0.089 0.000 0.207 270 K C 1.800 178.241 176.600 -0.264 0.000 1.049 270 K CA 1.450 57.471 56.287 -0.443 0.000 0.933 270 K CB -0.217 31.904 32.500 -0.632 0.000 0.714 270 K HN 0.401 nan 8.250 nan 0.000 0.438 271 N N 1.104 119.661 118.700 -0.237 0.000 2.069 271 N HA -0.166 4.628 4.740 0.089 0.000 0.191 271 N C 1.894 177.306 175.510 -0.163 0.000 1.031 271 N CA 1.245 54.194 53.050 -0.167 0.000 0.852 271 N CB -0.263 38.136 38.487 -0.147 0.000 1.018 271 N HN 0.202 nan 8.380 nan 0.000 0.423 272 L N 0.597 121.696 121.223 -0.208 0.000 2.093 272 L HA -0.070 4.324 4.340 0.089 0.000 0.208 272 L C 2.412 179.208 176.870 -0.123 0.000 1.085 272 L CA 0.976 55.710 54.840 -0.177 0.000 0.755 272 L CB -0.469 41.453 42.059 -0.229 0.000 0.904 272 L HN 0.095 nan 8.230 nan 0.000 0.435 273 A N -0.219 122.520 122.820 -0.136 0.000 1.940 273 A HA -0.229 4.145 4.320 0.089 0.000 0.219 273 A C 1.780 179.317 177.584 -0.078 0.000 1.176 273 A CA 1.988 53.965 52.037 -0.100 0.000 0.631 273 A CB -0.449 18.480 19.000 -0.118 0.000 0.814 273 A HN 0.354 nan 8.150 nan 0.000 0.446 274 D N -1.229 119.118 120.400 -0.088 0.000 2.349 274 D HA 0.230 4.923 4.640 0.089 0.000 0.224 274 D C 1.359 177.629 176.300 -0.051 0.000 1.029 274 D CA 1.079 55.041 54.000 -0.064 0.000 0.879 274 D CB -0.138 40.621 40.800 -0.068 0.000 0.906 274 D HN 0.615 nan 8.370 nan 0.000 0.528 275 G N 1.115 109.882 108.800 -0.055 0.000 2.147 275 G HA2 -0.317 3.696 3.960 0.089 0.000 0.244 275 G HA3 -0.317 3.696 3.960 0.089 0.000 0.244 275 G C 0.316 175.192 174.900 -0.040 0.000 1.005 275 G CA 0.226 45.302 45.100 -0.040 0.000 0.713 275 G HN 0.319 nan 8.290 nan 0.000 0.515 276 K N -0.133 120.234 120.400 -0.055 0.000 2.177 276 K HA 0.594 4.967 4.320 0.089 0.000 0.238 276 K C 1.112 177.679 176.600 -0.055 0.000 1.015 276 K CA -0.392 55.866 56.287 -0.048 0.000 0.922 276 K CB 0.829 33.298 32.500 -0.051 0.000 1.127 276 K HN 0.281 nan 8.250 nan 0.000 0.469 277 G N -0.094 108.683 108.800 -0.038 0.000 2.432 277 G HA2 0.174 4.188 3.960 0.089 0.000 0.239 277 G HA3 0.174 4.188 3.960 0.089 0.000 0.239 277 G C 0.933 175.787 174.900 -0.077 0.000 1.291 277 G CA 0.147 45.227 45.100 -0.033 0.000 0.863 277 G HN 0.653 nan 8.290 nan 0.000 0.560 278 A N 2.400 125.142 122.820 -0.131 0.000 1.948 278 A HA 0.085 4.458 4.320 0.089 0.000 0.220 278 A C 2.452 179.960 177.584 -0.126 0.000 1.177 278 A CA 2.417 54.297 52.037 -0.261 0.000 0.636 278 A CB -0.283 18.395 19.000 -0.537 0.000 0.815 278 A HN 1.452 nan 8.150 nan 0.000 0.449 279 A N -0.850 121.955 122.820 -0.025 0.000 2.387 279 A HA 0.207 4.580 4.320 0.089 0.000 0.234 279 A C 0.585 178.196 177.584 0.046 0.000 1.253 279 A CA 0.057 52.133 52.037 0.065 0.000 0.894 279 A CB -0.313 18.754 19.000 0.112 0.000 0.963 279 A HN 0.495 nan 8.150 nan 0.000 0.508 280 D N 0.694 121.097 120.400 0.006 0.000 2.531 280 D HA 0.166 4.859 4.640 0.089 0.000 0.239 280 D C 1.285 177.587 176.300 0.003 0.000 1.144 280 D CA 1.846 55.845 54.000 -0.002 0.000 0.869 280 D CB 0.265 41.054 40.800 -0.018 0.000 1.160 280 D HN 0.617 nan 8.370 nan 0.000 0.484 281 G N 2.799 111.596 108.800 -0.004 0.000 2.153 281 G HA2 -0.248 3.765 3.960 0.089 0.000 0.252 281 G HA3 -0.248 3.765 3.960 0.089 0.000 0.252 281 G C 0.445 175.334 174.900 -0.019 0.000 0.994 281 G CA 0.978 46.072 45.100 -0.011 0.000 0.698 281 G HN 0.903 nan 8.290 nan 0.000 0.521 282 T N -3.674 110.868 114.554 -0.020 0.000 2.887 282 T HA 0.647 5.050 4.350 0.089 0.000 0.292 282 T C 0.520 175.130 174.700 -0.150 0.000 1.087 282 T CA -0.231 61.817 62.100 -0.086 0.000 1.009 282 T CB 1.683 70.576 68.868 0.041 0.000 1.203 282 T HN -0.095 nan 8.240 nan 0.000 0.518 283 N N -0.473 118.021 118.700 -0.343 0.000 2.235 283 N HA 0.167 4.961 4.740 0.089 0.000 0.209 283 N C -0.792 174.558 175.510 -0.267 0.000 1.122 283 N CA -0.280 52.596 53.050 -0.290 0.000 0.845 283 N CB -0.070 38.226 38.487 -0.319 0.000 1.004 283 N HN 0.653 nan 8.380 nan 0.000 0.499 284 W N 1.893 123.185 121.300 -0.014 0.000 2.251 284 W HA 0.131 4.803 4.660 0.021 0.000 0.327 284 W C 0.627 177.145 176.519 -0.002 0.000 1.361 284 W CA -0.564 56.774 57.345 -0.012 0.000 1.234 284 W CB 0.626 30.072 29.460 -0.023 0.000 1.212 284 W HN -0.368 nan 8.180 nan 0.000 0.557 285 K N 4.794 125.355 120.400 0.268 0.000 2.268 285 K HA 0.342 4.715 4.320 0.089 0.000 0.276 285 K C -0.430 176.269 176.600 0.165 0.000 1.080 285 K CA -0.416 55.969 56.287 0.164 0.000 0.910 285 K CB 0.630 33.200 32.500 0.117 0.000 1.163 285 K HN 0.327 nan 8.250 nan 0.000 0.465 286 I N 2.453 123.110 120.570 0.145 0.000 2.325 286 I HA 0.065 4.288 4.170 0.089 0.000 0.291 286 I C -0.068 176.115 176.117 0.111 0.000 1.019 286 I CA -0.425 60.956 61.300 0.136 0.000 1.302 286 I CB 0.891 38.985 38.000 0.156 0.000 1.401 286 I HN 0.482 nan 8.210 nan 0.000 0.485 287 D N 7.387 127.848 120.400 0.102 0.000 2.441 287 D HA 0.116 4.809 4.640 0.089 0.000 0.231 287 D C 0.151 176.493 176.300 0.071 0.000 1.073 287 D CA -0.408 53.639 54.000 0.078 0.000 0.850 287 D CB 0.459 41.302 40.800 0.072 0.000 1.062 287 D HN 0.460 nan 8.370 nan 0.000 0.524 288 N N 4.275 123.007 118.700 0.053 0.000 2.725 288 N HA -0.277 4.516 4.740 0.089 0.000 0.251 288 N C -0.489 175.034 175.510 0.021 0.000 1.031 288 N CA 1.303 54.369 53.050 0.027 0.000 0.720 288 N CB -0.765 37.734 38.487 0.020 0.000 0.930 288 N HN 0.765 nan 8.380 nan 0.000 0.543 289 K N -3.732 116.694 120.400 0.045 0.000 3.446 289 K HA -0.208 4.165 4.320 0.089 0.000 0.312 289 K C -0.690 176.015 176.600 0.174 0.000 1.329 289 K CA 1.229 57.542 56.287 0.044 0.000 0.935 289 K CB -1.795 30.544 32.500 -0.269 0.000 1.281 289 K HN 0.203 nan 8.250 nan 0.000 0.457 290 V N 1.382 121.391 119.914 0.159 0.000 2.604 290 V HA 0.428 4.601 4.120 0.089 0.000 0.305 290 V C 0.121 176.289 176.094 0.124 0.000 1.043 290 V CA -0.912 61.497 62.300 0.182 0.000 0.888 290 V CB 2.196 34.138 31.823 0.197 0.000 0.995 290 V HN -0.007 nan 8.190 nan 0.000 0.429 291 V N 5.497 125.445 119.914 0.056 0.000 2.417 291 V HA 0.569 4.742 4.120 0.089 0.000 0.291 291 V C -0.029 176.057 176.094 -0.013 0.000 1.024 291 V CA -0.696 61.605 62.300 0.003 0.000 0.861 291 V CB 1.692 33.431 31.823 -0.139 0.000 0.985 291 V HN 0.818 nan 8.190 nan 0.000 0.436 292 R N 3.248 123.771 120.500 0.039 0.000 2.494 292 R HA 0.725 5.119 4.340 0.089 0.000 0.305 292 R C -1.434 174.881 176.300 0.026 0.000 0.959 292 R CA -0.719 55.400 56.100 0.032 0.000 0.864 292 R CB 2.405 32.749 30.300 0.073 0.000 1.159 292 R HN 0.497 nan 8.270 nan 0.000 0.446 293 V N 4.683 124.579 119.914 -0.029 0.000 2.398 293 V HA 0.286 4.460 4.120 0.089 0.000 0.286 293 V C -2.053 173.987 176.094 -0.090 0.000 1.026 293 V CA -2.244 60.046 62.300 -0.017 0.000 0.868 293 V CB 1.588 33.391 31.823 -0.033 0.000 0.982 293 V HN 0.624 nan 8.190 nan 0.000 0.443 294 P HA 0.147 nan 4.420 nan 0.000 0.267 294 P C -0.995 176.285 177.300 -0.033 0.000 1.200 294 P CA 0.103 63.210 63.100 0.012 0.000 0.772 294 P CB 0.235 31.980 31.700 0.075 0.000 0.855 295 Y N 0.479 120.814 120.300 0.058 0.000 2.316 295 Y HA 0.504 5.110 4.550 0.093 0.000 0.324 295 Y C 0.657 176.596 175.900 0.066 0.000 1.267 295 Y CA -0.209 57.921 58.100 0.050 0.000 1.311 295 Y CB 1.067 39.537 38.460 0.016 0.000 1.267 295 Y HN 0.073 nan 8.280 nan 0.000 0.516 296 V N 1.381 121.443 119.914 0.247 0.000 2.777 296 V HA 0.675 4.849 4.120 0.089 0.000 0.306 296 V C -0.187 175.951 176.094 0.073 0.000 1.112 296 V CA -0.661 61.748 62.300 0.181 0.000 0.917 296 V CB 1.617 33.597 31.823 0.260 0.000 1.018 296 V HN 0.910 nan 8.190 nan 0.000 0.426 297 G N 4.587 113.422 108.800 0.058 0.000 2.441 297 G HA2 0.493 4.507 3.960 0.089 0.000 0.243 297 G HA3 0.493 4.507 3.960 0.089 0.000 0.243 297 G C -0.797 174.052 174.900 -0.086 0.000 1.281 297 G CA -0.046 45.055 45.100 0.003 0.000 0.854 297 G HN 1.032 nan 8.290 nan 0.000 0.560 298 V N 3.440 123.268 119.914 -0.143 0.000 2.623 298 V HA 0.561 4.735 4.120 0.089 0.000 0.304 298 V C -0.814 175.257 176.094 -0.038 0.000 1.054 298 V CA -0.694 61.466 62.300 -0.234 0.000 0.882 298 V CB 1.719 33.221 31.823 -0.536 0.000 1.002 298 V HN 1.066 nan 8.190 nan 0.000 0.424 299 D N 2.595 123.029 120.400 0.058 0.000 2.812 299 D HA 0.333 5.027 4.640 0.089 0.000 0.318 299 D C 0.506 176.891 176.300 0.140 0.000 1.234 299 D CA -0.791 53.288 54.000 0.132 0.000 0.989 299 D CB 1.176 42.154 40.800 0.297 0.000 1.442 299 D HN 0.137 nan 8.370 nan 0.000 0.537 300 K N -0.875 119.621 120.400 0.160 0.000 2.211 300 K HA -0.089 4.285 4.320 0.089 0.000 0.204 300 K C 0.646 177.315 176.600 0.115 0.000 1.047 300 K CA 1.342 57.703 56.287 0.124 0.000 0.935 300 K CB -0.117 32.452 32.500 0.114 0.000 0.728 300 K HN 0.348 nan 8.250 nan 0.000 0.452 301 D N 0.689 121.161 120.400 0.121 0.000 2.224 301 D HA -0.105 4.588 4.640 0.089 0.000 0.205 301 D C 1.065 177.436 176.300 0.118 0.000 0.965 301 D CA 0.990 55.048 54.000 0.097 0.000 0.852 301 D CB -0.017 40.829 40.800 0.077 0.000 0.947 301 D HN 0.362 nan 8.370 nan 0.000 0.494 302 N N 0.121 118.920 118.700 0.165 0.000 2.197 302 N HA -0.029 4.765 4.740 0.089 0.000 0.228 302 N C 1.360 177.064 175.510 0.324 0.000 1.212 302 N CA -0.217 52.967 53.050 0.225 0.000 0.883 302 N CB -0.268 38.389 38.487 0.284 0.000 1.107 302 N HN -0.007 nan 8.380 nan 0.000 0.519 303 L N 1.209 122.581 121.223 0.248 0.000 2.129 303 L HA 0.055 4.448 4.340 0.089 0.000 0.212 303 L C 2.195 179.221 176.870 0.259 0.000 1.087 303 L CA 1.818 56.821 54.840 0.272 0.000 0.757 303 L CB -0.855 41.297 42.059 0.155 0.000 0.896 303 L HN 0.286 nan 8.230 nan 0.000 0.434 304 A N -1.013 121.902 122.820 0.158 0.000 2.024 304 A HA -0.234 4.140 4.320 0.089 0.000 0.220 304 A C 2.074 179.680 177.584 0.037 0.000 1.164 304 A CA 1.827 53.916 52.037 0.088 0.000 0.643 304 A CB -0.549 18.485 19.000 0.056 0.000 0.806 304 A HN 0.555 nan 8.150 nan 0.000 0.451 305 E N -1.756 118.444 120.200 -0.000 0.000 2.482 305 E HA 0.074 4.477 4.350 0.089 0.000 0.196 305 E C 0.421 176.726 176.600 -0.492 0.000 1.047 305 E CA 0.611 56.846 56.400 -0.275 0.000 0.869 305 E CB -0.085 29.355 29.700 -0.434 0.000 0.836 305 E HN 0.752 nan 8.360 nan 0.000 0.520 306 F N -1.141 118.833 119.950 0.041 0.000 2.746 306 F HA 0.235 4.814 4.527 0.087 0.000 0.320 306 F C 0.819 176.643 175.800 0.039 0.000 1.097 306 F CA -0.450 57.577 58.000 0.044 0.000 1.195 306 F CB 0.502 39.535 39.000 0.055 0.000 1.056 306 F HN -0.151 nan 8.300 nan 0.000 0.562 307 S N 0.000 115.804 115.700 0.173 0.000 2.498 307 S HA 0.000 4.524 4.470 0.089 0.000 0.327 307 S CA 0.000 58.272 58.200 0.120 0.000 1.107 307 S CB 0.000 63.265 63.200 0.109 0.000 0.593 307 S HN 0.000 nan 8.310 nan 0.000 0.517