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 3bis_1_B DATA FIRST_RESID 18 DATA SEQUENCE AFTVTVPKDL YVVEYGSNMT IEcKFPVEKQ LDLAALIVYW EMEDKNIIQF DATA SEQUENCE VHGEEDLKVQ HSSYRQRARL LKDQLSLGNA ALQITDVKLQ DAGVYRcMIS DATA SEQUENCE YGGADYKRIT VKVNAPYNKI NQRILVVDPV TSEHELTcQA EGYPKAEVIW DATA SEQUENCE TSSDHQVLSG KTTTTNSKRE EKLFNVTSTL RINTTTNEIF YcTFRRLDPE DATA SEQUENCE ENHTAELVIP EL 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.638 177.584 0.090 0.000 1.274 18 A CA 0.000 52.079 52.037 0.070 0.000 0.836 18 A CB 0.000 19.036 19.000 0.060 0.000 0.831 19 F N 2.401 122.359 119.950 0.014 0.000 2.593 19 F HA 0.421 4.946 4.527 -0.003 0.000 0.393 19 F C 0.981 176.789 175.800 0.013 0.000 1.037 19 F CA 2.222 60.240 58.000 0.030 0.000 1.195 19 F CB 0.518 39.539 39.000 0.035 0.000 1.034 19 F HN 0.937 nan 8.300 nan 0.000 0.552 20 T N 3.681 117.917 114.554 -0.530 0.000 2.982 20 T HA 0.565 4.912 4.350 -0.005 0.000 0.321 20 T C -1.193 173.226 174.700 -0.468 0.000 1.229 20 T CA -1.034 60.849 62.100 -0.363 0.000 1.044 20 T CB 0.937 69.700 68.868 -0.174 0.000 1.184 20 T HN 0.365 nan 8.240 nan 0.000 0.477 21 V N 3.746 123.481 119.914 -0.298 0.000 2.465 21 V HA 0.691 4.808 4.120 -0.005 0.000 0.279 21 V C 0.867 176.891 176.094 -0.116 0.000 1.045 21 V CA -0.213 61.977 62.300 -0.183 0.000 0.938 21 V CB 1.380 33.147 31.823 -0.093 0.000 0.986 21 V HN 1.254 nan 8.190 nan 0.000 0.467 22 T N 2.052 116.568 114.554 -0.064 0.000 2.930 22 T HA 0.788 5.135 4.350 -0.005 0.000 0.290 22 T C -0.854 173.857 174.700 0.018 0.000 1.052 22 T CA -0.870 61.209 62.100 -0.035 0.000 1.017 22 T CB 2.032 70.873 68.868 -0.044 0.000 1.137 22 T HN 0.432 nan 8.240 nan 0.000 0.511 23 V N 2.598 122.530 119.914 0.031 0.000 2.686 23 V HA 0.503 4.620 4.120 -0.005 0.000 0.306 23 V C -1.624 174.504 176.094 0.057 0.000 1.065 23 V CA -1.851 60.495 62.300 0.077 0.000 0.894 23 V CB 2.202 34.088 31.823 0.104 0.000 1.004 23 V HN 0.980 nan 8.190 nan 0.000 0.424 24 P HA 0.090 nan 4.420 nan 0.000 0.215 24 P C -0.165 177.125 177.300 -0.016 0.000 1.160 24 P CA 0.737 63.851 63.100 0.022 0.000 0.869 24 P CB 0.428 32.145 31.700 0.029 0.000 0.782 25 K N 0.873 121.254 120.400 -0.033 0.000 2.244 25 K HA 0.138 4.455 4.320 -0.005 0.000 0.260 25 K C 0.256 176.870 176.600 0.024 0.000 0.951 25 K CA -0.333 55.868 56.287 -0.143 0.000 0.826 25 K CB 1.572 33.714 32.500 -0.597 0.000 1.108 25 K HN 0.058 nan 8.250 nan 0.000 0.433 26 D N 2.815 123.233 120.400 0.030 0.000 2.349 26 D HA 0.007 4.644 4.640 -0.005 0.000 0.214 26 D C -0.070 176.304 176.300 0.124 0.000 1.063 26 D CA -0.025 54.041 54.000 0.109 0.000 0.847 26 D CB 0.220 41.069 40.800 0.082 0.000 0.933 26 D HN 0.171 nan 8.370 nan 0.000 0.513 27 L N 0.790 122.043 121.223 0.049 0.000 2.518 27 L HA 0.357 4.694 4.340 -0.005 0.000 0.262 27 L C -2.101 174.758 176.870 -0.018 0.000 0.982 27 L CA -0.790 54.090 54.840 0.066 0.000 0.873 27 L CB 1.420 43.501 42.059 0.036 0.000 1.198 27 L HN -0.236 nan 8.230 nan 0.000 0.427 28 Y N 3.996 124.303 120.300 0.012 0.000 2.326 28 Y HA 0.518 5.068 4.550 -0.001 0.000 0.337 28 Y C 0.318 176.219 175.900 0.002 0.000 1.023 28 Y CA -0.652 57.443 58.100 -0.008 0.000 1.143 28 Y CB 1.794 40.225 38.460 -0.047 0.000 1.183 28 Y HN 0.409 nan 8.280 nan 0.000 0.485 29 V N 3.233 123.217 119.914 0.117 0.000 2.304 29 V HA 0.538 4.655 4.120 -0.005 0.000 0.262 29 V C -0.377 175.772 176.094 0.092 0.000 1.061 29 V CA -0.704 61.651 62.300 0.092 0.000 0.872 29 V CB 0.379 32.237 31.823 0.058 0.000 1.077 29 V HN 0.514 nan 8.190 nan 0.000 0.480 30 V N 4.179 124.145 119.914 0.087 0.000 2.769 30 V HA 0.618 4.735 4.120 -0.005 0.000 0.312 30 V C -0.169 175.959 176.094 0.056 0.000 1.058 30 V CA -0.415 61.921 62.300 0.060 0.000 0.952 30 V CB 2.086 33.923 31.823 0.023 0.000 1.019 30 V HN 0.946 nan 8.190 nan 0.000 0.445 31 E N 4.351 124.580 120.200 0.048 0.000 2.146 31 E HA 0.170 4.517 4.350 -0.005 0.000 0.282 31 E C -0.725 175.924 176.600 0.081 0.000 0.989 31 E CA -0.411 56.031 56.400 0.070 0.000 0.799 31 E CB 1.176 30.911 29.700 0.058 0.000 1.088 31 E HN 0.701 nan 8.360 nan 0.000 0.397 32 Y N 1.661 121.942 120.300 -0.031 0.000 3.032 32 Y HA -0.100 4.447 4.550 -0.006 0.000 0.344 32 Y C 1.550 177.417 175.900 -0.056 0.000 1.273 32 Y CA 2.110 60.179 58.100 -0.052 0.000 1.588 32 Y CB 0.209 38.626 38.460 -0.070 0.000 1.209 32 Y HN 0.837 nan 8.280 nan 0.000 0.597 33 G N 2.624 111.324 108.800 -0.166 0.000 2.258 33 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.233 33 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.233 33 G C 0.366 175.227 174.900 -0.065 0.000 1.006 33 G CA 0.354 45.420 45.100 -0.057 0.000 0.620 33 G HN 1.232 nan 8.290 nan 0.000 0.511 34 S N 0.257 115.925 115.700 -0.053 0.000 2.661 34 S HA 0.651 5.118 4.470 -0.005 0.000 0.265 34 S C -0.028 174.529 174.600 -0.073 0.000 1.225 34 S CA 0.018 58.191 58.200 -0.044 0.000 0.986 34 S CB 1.254 64.443 63.200 -0.020 0.000 1.008 34 S HN 0.322 nan 8.310 nan 0.000 0.565 35 N N 1.221 119.883 118.700 -0.063 0.000 2.417 35 N HA 0.478 5.215 4.740 -0.005 0.000 0.274 35 N C -0.711 174.746 175.510 -0.089 0.000 0.987 35 N CA -0.435 52.568 53.050 -0.079 0.000 0.912 35 N CB 1.398 39.846 38.487 -0.065 0.000 1.177 35 N HN 0.851 nan 8.380 nan 0.000 0.490 36 M N -0.322 119.200 119.600 -0.130 0.000 2.528 36 M HA 0.692 5.169 4.480 -0.005 0.000 0.321 36 M C -0.918 175.236 176.300 -0.243 0.000 1.153 36 M CA -0.355 54.841 55.300 -0.174 0.000 0.951 36 M CB 2.038 34.507 32.600 -0.217 0.000 1.705 36 M HN 0.097 nan 8.290 nan 0.000 0.451 37 T N 4.613 119.006 114.554 -0.269 0.000 2.949 37 T HA 0.656 5.003 4.350 -0.005 0.000 0.300 37 T C -0.570 173.865 174.700 -0.441 0.000 0.988 37 T CA -0.664 61.258 62.100 -0.296 0.000 0.993 37 T CB 0.954 69.731 68.868 -0.153 0.000 0.984 37 T HN 0.771 nan 8.240 nan 0.000 0.442 38 I N 0.667 120.888 120.570 -0.582 0.000 2.569 38 I HA 0.860 5.027 4.170 -0.005 0.000 0.296 38 I C -0.587 175.384 176.117 -0.244 0.000 1.028 38 I CA -0.964 59.934 61.300 -0.670 0.000 1.082 38 I CB 2.198 39.634 38.000 -0.939 0.000 1.264 38 I HN 0.635 nan 8.210 nan 0.000 0.429 39 E N 5.041 125.292 120.200 0.085 0.000 2.317 39 E HA 0.589 4.936 4.350 -0.005 0.000 0.270 39 E C -1.805 175.003 176.600 0.345 0.000 0.885 39 E CA -0.816 55.737 56.400 0.255 0.000 0.760 39 E CB 2.191 31.991 29.700 0.165 0.000 1.227 39 E HN 0.688 nan 8.360 nan 0.000 0.434 40 c N 2.654 121.477 118.600 0.371 0.000 2.340 40 c HA 0.467 5.034 4.570 -0.005 0.000 0.323 40 c C -0.144 174.091 174.090 0.241 0.000 1.260 40 c CA -0.944 55.527 56.329 0.236 0.000 1.464 40 c CB 0.745 43.321 42.510 0.110 0.000 2.156 40 c HN 0.564 nan 8.230 nan 0.000 0.476 41 K N 2.594 123.085 120.400 0.153 0.000 2.144 41 K HA 0.661 4.978 4.320 -0.005 0.000 0.270 41 K C -0.689 176.005 176.600 0.156 0.000 1.005 41 K CA 0.053 56.398 56.287 0.098 0.000 0.932 41 K CB 1.133 33.633 32.500 -0.001 0.000 1.021 41 K HN 0.766 nan 8.250 nan 0.000 0.462 42 F N -0.372 119.532 119.950 -0.077 0.000 2.608 42 F HA 0.455 4.979 4.527 -0.005 0.000 0.309 42 F C -2.844 172.918 175.800 -0.063 0.000 1.103 42 F CA -2.676 55.244 58.000 -0.132 0.000 0.954 42 F CB 1.362 40.339 39.000 -0.038 0.000 1.267 42 F HN 0.241 nan 8.300 nan 0.000 0.444 43 P HA 0.246 nan 4.420 nan 0.000 0.271 43 P C -0.982 176.387 177.300 0.115 0.000 1.216 43 P CA -0.221 62.874 63.100 -0.009 0.000 0.771 43 P CB 1.806 33.526 31.700 0.035 0.000 0.864 44 V N 4.131 124.047 119.914 0.003 0.000 2.376 44 V HA 0.121 4.238 4.120 -0.005 0.000 0.287 44 V C 1.559 177.710 176.094 0.095 0.000 1.015 44 V CA -0.428 61.934 62.300 0.102 0.000 0.834 44 V CB 1.389 33.171 31.823 -0.067 0.000 1.001 44 V HN 0.645 nan 8.190 nan 0.000 0.428 45 E N 4.377 124.668 120.200 0.152 0.000 2.051 45 E HA -0.108 4.239 4.350 -0.005 0.000 0.189 45 E C 1.054 177.692 176.600 0.064 0.000 0.979 45 E CA 1.159 57.613 56.400 0.090 0.000 0.803 45 E CB 0.490 30.242 29.700 0.087 0.000 0.761 45 E HN 0.658 nan 8.360 nan 0.000 0.451 46 K N -0.374 120.073 120.400 0.079 0.000 2.410 46 K HA 0.114 4.431 4.320 -0.005 0.000 0.204 46 K C 0.898 177.531 176.600 0.055 0.000 1.268 46 K CA 0.466 56.786 56.287 0.056 0.000 0.896 46 K CB 0.887 33.417 32.500 0.050 0.000 1.401 46 K HN 0.250 nan 8.250 nan 0.000 0.479 47 Q N -0.149 119.702 119.800 0.084 0.000 2.738 47 Q HA 0.270 4.607 4.340 -0.005 0.000 0.301 47 Q C -1.668 174.404 176.000 0.120 0.000 0.901 47 Q CA -0.897 54.950 55.803 0.074 0.000 0.756 47 Q CB 0.945 29.719 28.738 0.061 0.000 1.463 47 Q HN -0.007 nan 8.270 nan 0.000 0.432 48 L N 2.093 123.366 121.223 0.084 0.000 2.281 48 L HA 0.361 4.698 4.340 -0.005 0.000 0.285 48 L C -0.993 175.965 176.870 0.147 0.000 1.074 48 L CA 0.410 55.305 54.840 0.091 0.000 0.817 48 L CB 0.902 42.971 42.059 0.016 0.000 1.168 48 L HN 0.700 nan 8.230 nan 0.000 0.434 49 D N 4.187 124.756 120.400 0.281 0.000 2.485 49 D HA 0.163 4.800 4.640 -0.005 0.000 0.229 49 D C 0.972 177.419 176.300 0.245 0.000 1.101 49 D CA -0.204 53.937 54.000 0.235 0.000 0.906 49 D CB 0.472 41.403 40.800 0.217 0.000 1.019 49 D HN 0.559 nan 8.370 nan 0.000 0.516 50 L N 2.808 124.112 121.223 0.134 0.000 2.079 50 L HA -0.144 4.193 4.340 -0.005 0.000 0.210 50 L C 2.511 179.411 176.870 0.050 0.000 1.081 50 L CA 1.691 56.609 54.840 0.129 0.000 0.752 50 L CB -0.417 41.715 42.059 0.122 0.000 0.896 50 L HN 0.495 nan 8.230 nan 0.000 0.433 51 A N -0.175 122.591 122.820 -0.091 0.000 1.948 51 A HA -0.245 4.072 4.320 -0.005 0.000 0.220 51 A C 2.414 179.900 177.584 -0.164 0.000 1.177 51 A CA 1.976 53.791 52.037 -0.370 0.000 0.636 51 A CB -0.838 17.943 19.000 -0.365 0.000 0.815 51 A HN 0.419 nan 8.150 nan 0.000 0.449 52 A N -1.768 121.081 122.820 0.048 0.000 2.206 52 A HA 0.391 4.708 4.320 -0.005 0.000 0.211 52 A C 0.813 178.538 177.584 0.234 0.000 1.158 52 A CA 0.506 52.604 52.037 0.102 0.000 0.761 52 A CB -0.364 18.657 19.000 0.035 0.000 0.801 52 A HN 0.628 nan 8.150 nan 0.000 0.473 53 L N 0.102 121.500 121.223 0.290 0.000 2.295 53 L HA 0.657 4.994 4.340 -0.005 0.000 0.285 53 L C -0.796 176.203 176.870 0.216 0.000 1.035 53 L CA -0.315 54.707 54.840 0.304 0.000 0.806 53 L CB 1.089 43.274 42.059 0.210 0.000 1.214 53 L HN 0.180 nan 8.230 nan 0.000 0.426 54 I N 5.438 126.089 120.570 0.135 0.000 2.436 54 I HA 0.510 4.677 4.170 -0.005 0.000 0.289 54 I C -1.098 175.072 176.117 0.089 0.000 1.010 54 I CA -0.743 60.641 61.300 0.140 0.000 1.098 54 I CB 2.058 40.078 38.000 0.033 0.000 1.266 54 I HN 0.278 nan 8.210 nan 0.000 0.434 55 V N 6.460 126.517 119.914 0.239 0.000 2.525 55 V HA 0.418 4.535 4.120 -0.005 0.000 0.299 55 V C -1.261 175.040 176.094 0.345 0.000 1.034 55 V CA -0.731 61.644 62.300 0.124 0.000 0.863 55 V CB 1.713 33.542 31.823 0.011 0.000 0.999 55 V HN 0.374 nan 8.190 nan 0.000 0.423 56 Y N 2.527 122.768 120.300 -0.098 0.000 2.341 56 Y HA 0.565 5.112 4.550 -0.005 0.000 0.338 56 Y C -0.613 175.200 175.900 -0.146 0.000 0.965 56 Y CA -1.761 56.314 58.100 -0.042 0.000 1.108 56 Y CB 1.900 40.340 38.460 -0.034 0.000 1.180 56 Y HN 0.651 nan 8.280 nan 0.000 0.458 57 W N 3.433 124.791 121.300 0.097 0.000 2.475 57 W HA 0.602 5.259 4.660 -0.006 0.000 0.317 57 W C -0.293 176.222 176.519 -0.006 0.000 1.046 57 W CA -0.331 57.041 57.345 0.045 0.000 1.215 57 W CB 1.400 30.859 29.460 -0.001 0.000 1.335 57 W HN 0.461 nan 8.180 nan 0.000 0.471 58 E N 2.266 122.611 120.200 0.243 0.000 2.423 58 E HA 0.449 4.796 4.350 -0.005 0.000 0.269 58 E C 0.258 176.867 176.600 0.015 0.000 0.948 58 E CA -0.837 55.617 56.400 0.089 0.000 0.802 58 E CB 2.882 32.620 29.700 0.063 0.000 1.339 58 E HN 0.486 nan 8.360 nan 0.000 0.445 59 M N -0.124 119.413 119.600 -0.105 0.000 2.394 59 M HA 0.206 4.683 4.480 -0.005 0.000 0.203 59 M C 0.080 176.276 176.300 -0.173 0.000 1.713 59 M CA 0.937 56.071 55.300 -0.276 0.000 1.063 59 M CB 0.860 33.165 32.600 -0.492 0.000 1.431 59 M HN 0.559 nan 8.290 nan 0.000 0.572 60 E N -0.337 119.799 120.200 -0.107 0.000 3.931 60 E HA 0.086 4.433 4.350 -0.005 0.000 0.213 60 E C 0.450 177.014 176.600 -0.062 0.000 1.154 60 E CA -0.336 56.020 56.400 -0.073 0.000 0.808 60 E CB 0.447 30.110 29.700 -0.062 0.000 2.975 60 E HN 0.196 nan 8.360 nan 0.000 0.546 61 D N 1.609 121.976 120.400 -0.055 0.000 2.265 61 D HA -0.083 4.555 4.640 -0.005 0.000 0.208 61 D C 0.079 176.309 176.300 -0.117 0.000 0.977 61 D CA 1.246 55.202 54.000 -0.074 0.000 0.871 61 D CB 0.181 40.947 40.800 -0.056 0.000 0.925 61 D HN 0.122 nan 8.370 nan 0.000 0.485 62 K N 0.218 120.579 120.400 -0.065 0.000 2.395 62 K HA 0.426 4.743 4.320 -0.005 0.000 0.247 62 K C -0.840 175.785 176.600 0.041 0.000 0.973 62 K CA -0.942 55.321 56.287 -0.039 0.000 0.828 62 K CB 1.642 34.217 32.500 0.124 0.000 1.272 62 K HN -0.305 nan 8.250 nan 0.000 0.439 63 N N 1.076 119.913 118.700 0.228 0.000 2.438 63 N HA 0.256 4.993 4.740 -0.005 0.000 0.282 63 N C 0.046 175.587 175.510 0.053 0.000 1.037 63 N CA -0.530 52.652 53.050 0.221 0.000 0.942 63 N CB 0.802 39.545 38.487 0.426 0.000 1.136 63 N HN 0.704 nan 8.380 nan 0.000 0.481 64 I N 2.231 122.751 120.570 -0.082 0.000 2.512 64 I HA 0.200 4.367 4.170 -0.005 0.000 0.247 64 I C 0.156 176.229 176.117 -0.072 0.000 1.094 64 I CA 0.422 61.579 61.300 -0.238 0.000 1.427 64 I CB 0.090 37.852 38.000 -0.398 0.000 1.149 64 I HN 0.444 nan 8.210 nan 0.000 0.438 65 I N 1.086 121.674 120.570 0.029 0.000 2.582 65 I HA 0.353 4.520 4.170 -0.005 0.000 0.292 65 I C -0.820 175.282 176.117 -0.025 0.000 1.066 65 I CA -0.389 60.946 61.300 0.059 0.000 1.053 65 I CB 1.728 39.847 38.000 0.199 0.000 1.241 65 I HN 0.217 nan 8.210 nan 0.000 0.421 66 Q N 4.682 124.423 119.800 -0.098 0.000 2.363 66 Q HA 0.411 4.748 4.340 -0.005 0.000 0.265 66 Q C -1.570 174.462 176.000 0.053 0.000 1.032 66 Q CA -0.468 55.195 55.803 -0.233 0.000 0.746 66 Q CB 2.650 31.072 28.738 -0.526 0.000 1.237 66 Q HN 0.478 nan 8.270 nan 0.000 0.475 67 F N 3.737 123.720 119.950 0.055 0.000 2.361 67 F HA 0.512 5.037 4.527 -0.004 0.000 0.364 67 F C -1.044 174.837 175.800 0.135 0.000 1.117 67 F CA -0.582 57.471 58.000 0.088 0.000 1.071 67 F CB 0.773 39.828 39.000 0.093 0.000 1.188 67 F HN 0.172 nan 8.300 nan 0.000 0.464 68 V N 5.063 124.845 119.914 -0.221 0.000 2.876 68 V HA 0.244 4.361 4.120 -0.005 0.000 0.312 68 V C 0.168 176.162 176.094 -0.167 0.000 1.085 68 V CA -1.001 61.261 62.300 -0.063 0.000 0.945 68 V CB 1.579 33.430 31.823 0.048 0.000 1.017 68 V HN 0.758 nan 8.190 nan 0.000 0.428 69 H N 2.785 121.774 119.070 -0.134 0.000 2.484 69 H HA -0.260 4.293 4.556 -0.005 0.000 0.321 69 H C 1.385 176.596 175.328 -0.196 0.000 1.065 69 H CA 1.566 57.551 56.048 -0.105 0.000 1.118 69 H CB -0.723 28.997 29.762 -0.070 0.000 1.511 69 H HN 1.536 nan 8.280 nan 0.000 0.403 70 G N 0.413 109.014 108.800 -0.331 0.000 2.205 70 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.261 70 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.261 70 G C 0.094 174.692 174.900 -0.504 0.000 0.980 70 G CA 0.737 45.656 45.100 -0.302 0.000 0.632 70 G HN 0.605 nan 8.290 nan 0.000 0.533 71 E N -0.251 119.544 120.200 -0.674 0.000 2.277 71 E HA 0.620 4.967 4.350 -0.005 0.000 0.266 71 E C -0.482 175.851 176.600 -0.445 0.000 0.901 71 E CA -0.750 55.409 56.400 -0.402 0.000 0.782 71 E CB 1.755 31.362 29.700 -0.155 0.000 1.228 71 E HN 0.279 nan 8.360 nan 0.000 0.424 72 E N 0.839 120.979 120.200 -0.100 0.000 2.266 72 E HA 0.106 4.453 4.350 -0.005 0.000 0.277 72 E C -1.049 175.541 176.600 -0.016 0.000 1.018 72 E CA -0.316 56.112 56.400 0.048 0.000 0.840 72 E CB 0.818 30.617 29.700 0.165 0.000 1.082 72 E HN 0.249 nan 8.360 nan 0.000 0.395 73 D N 4.672 125.060 120.400 -0.021 0.000 2.485 73 D HA 0.085 4.722 4.640 -0.005 0.000 0.229 73 D C 0.878 177.138 176.300 -0.065 0.000 1.101 73 D CA -0.055 53.909 54.000 -0.060 0.000 0.906 73 D CB 0.846 41.589 40.800 -0.094 0.000 1.019 73 D HN 0.525 nan 8.370 nan 0.000 0.516 74 L N 3.956 125.150 121.223 -0.049 0.000 1.933 74 L HA -0.264 4.073 4.340 -0.005 0.000 0.220 74 L C 2.279 179.099 176.870 -0.085 0.000 1.078 74 L CA 1.587 56.396 54.840 -0.051 0.000 0.773 74 L CB -0.081 41.957 42.059 -0.035 0.000 0.890 74 L HN 0.329 nan 8.230 nan 0.000 0.434 75 K N -0.964 119.388 120.400 -0.080 0.000 2.163 75 K HA -0.349 3.968 4.320 -0.005 0.000 0.222 75 K C 1.648 178.153 176.600 -0.159 0.000 0.990 75 K CA 3.226 59.457 56.287 -0.094 0.000 0.959 75 K CB -1.155 31.299 32.500 -0.077 0.000 0.882 75 K HN 0.586 nan 8.250 nan 0.000 0.472 76 V N -1.220 118.564 119.914 -0.218 0.000 2.871 76 V HA -0.037 4.080 4.120 -0.005 0.000 0.256 76 V C 1.163 176.874 176.094 -0.638 0.000 1.082 76 V CA 0.659 62.703 62.300 -0.426 0.000 1.105 76 V CB -0.420 31.204 31.823 -0.332 0.000 0.713 76 V HN 0.260 nan 8.190 nan 0.000 0.473 77 Q N 2.359 121.971 119.800 -0.313 0.000 2.597 77 Q HA -0.108 4.229 4.340 -0.005 0.000 0.291 77 Q C -0.318 175.615 176.000 -0.113 0.000 1.304 77 Q CA 0.525 56.222 55.803 -0.176 0.000 1.015 77 Q CB -0.596 28.101 28.738 -0.069 0.000 1.354 77 Q HN 0.710 nan 8.270 nan 0.000 0.477 78 H N 1.738 120.836 119.070 0.047 0.000 2.764 78 H HA 0.024 4.577 4.556 -0.005 0.000 0.341 78 H C 1.323 176.717 175.328 0.111 0.000 1.072 78 H CA 0.338 56.424 56.048 0.063 0.000 1.444 78 H CB 0.985 30.777 29.762 0.049 0.000 1.458 78 H HN 0.714 nan 8.280 nan 0.000 0.572 79 S N 1.585 117.391 115.700 0.178 0.000 4.054 79 S HA -0.338 4.129 4.470 -0.005 0.000 0.618 79 S C 2.035 176.655 174.600 0.034 0.000 2.026 79 S CA 1.878 60.131 58.200 0.088 0.000 4.205 79 S CB -1.400 61.841 63.200 0.068 0.000 0.233 79 S HN 0.893 nan 8.310 nan 0.000 0.612 80 S N 0.525 116.184 115.700 -0.068 0.000 2.428 80 S HA -0.043 4.425 4.470 -0.005 0.000 0.230 80 S C 1.361 175.853 174.600 -0.181 0.000 1.014 80 S CA 1.606 59.698 58.200 -0.180 0.000 0.957 80 S CB -0.640 62.372 63.200 -0.314 0.000 0.784 80 S HN 0.605 nan 8.310 nan 0.000 0.499 81 Y N 2.793 123.089 120.300 -0.007 0.000 2.751 81 Y HA 0.100 4.647 4.550 -0.005 0.000 0.310 81 Y C 2.220 178.108 175.900 -0.021 0.000 1.176 81 Y CA 0.025 58.118 58.100 -0.013 0.000 1.360 81 Y CB -0.847 37.615 38.460 0.003 0.000 0.999 81 Y HN 0.214 nan 8.280 nan 0.000 0.532 82 R N 0.053 120.594 120.500 0.069 0.000 2.191 82 R HA -0.292 4.045 4.340 -0.005 0.000 0.248 82 R C 1.463 177.779 176.300 0.027 0.000 1.127 82 R CA 2.240 58.360 56.100 0.034 0.000 0.943 82 R CB -0.325 29.976 30.300 0.000 0.000 0.891 82 R HN 0.393 nan 8.270 nan 0.000 0.439 83 Q N -1.074 118.736 119.800 0.015 0.000 2.106 83 Q HA 0.175 4.512 4.340 -0.005 0.000 0.273 83 Q C 0.374 176.376 176.000 0.004 0.000 0.853 83 Q CA -0.134 55.672 55.803 0.006 0.000 1.118 83 Q CB 0.905 29.639 28.738 -0.008 0.000 1.240 83 Q HN 0.246 nan 8.270 nan 0.000 0.445 84 R N -1.322 119.195 120.500 0.028 0.000 2.310 84 R HA 0.371 4.708 4.340 -0.005 0.000 0.199 84 R C 0.322 176.639 176.300 0.029 0.000 0.891 84 R CA 0.413 56.527 56.100 0.023 0.000 1.060 84 R CB 0.928 31.245 30.300 0.028 0.000 1.188 84 R HN -0.012 nan 8.270 nan 0.000 0.607 85 A N 2.241 125.092 122.820 0.053 0.000 2.325 85 A HA 0.702 5.020 4.320 -0.005 0.000 0.333 85 A C -0.593 176.967 177.584 -0.040 0.000 1.155 85 A CA -0.618 51.410 52.037 -0.015 0.000 0.814 85 A CB 0.788 19.764 19.000 -0.041 0.000 1.206 85 A HN 0.312 nan 8.150 nan 0.000 0.482 86 R N 0.643 121.093 120.500 -0.083 0.000 2.680 86 R HA 0.670 5.007 4.340 -0.005 0.000 0.269 86 R C -2.083 174.158 176.300 -0.099 0.000 1.026 86 R CA -0.787 55.277 56.100 -0.060 0.000 0.889 86 R CB 1.013 31.290 30.300 -0.038 0.000 1.241 86 R HN 0.531 nan 8.270 nan 0.000 0.463 87 L N 2.793 123.984 121.223 -0.053 0.000 2.257 87 L HA 0.359 4.697 4.340 -0.005 0.000 0.290 87 L C -0.975 175.852 176.870 -0.071 0.000 1.044 87 L CA -0.907 53.893 54.840 -0.066 0.000 0.810 87 L CB 1.202 43.241 42.059 -0.033 0.000 1.193 87 L HN 0.615 nan 8.230 nan 0.000 0.425 88 L N 6.032 127.211 121.223 -0.073 0.000 2.678 88 L HA 0.025 4.362 4.340 -0.005 0.000 0.276 88 L C 1.493 178.327 176.870 -0.060 0.000 1.142 88 L CA 0.753 55.559 54.840 -0.056 0.000 0.961 88 L CB -0.394 41.635 42.059 -0.051 0.000 1.291 88 L HN 0.691 nan 8.230 nan 0.000 0.476 89 K N 1.329 121.698 120.400 -0.052 0.000 2.147 89 K HA -0.173 4.144 4.320 -0.005 0.000 0.205 89 K C 1.449 178.026 176.600 -0.038 0.000 1.049 89 K CA 1.516 57.769 56.287 -0.057 0.000 0.936 89 K CB 0.158 32.660 32.500 0.002 0.000 0.722 89 K HN 0.755 nan 8.250 nan 0.000 0.446 90 D N 0.222 120.607 120.400 -0.025 0.000 2.123 90 D HA -0.183 4.454 4.640 -0.005 0.000 0.200 90 D C 1.530 177.813 176.300 -0.029 0.000 0.976 90 D CA 0.884 54.872 54.000 -0.020 0.000 0.831 90 D CB -0.254 40.536 40.800 -0.015 0.000 0.974 90 D HN 0.063 nan 8.370 nan 0.000 0.469 91 Q N -0.002 119.781 119.800 -0.030 0.000 2.234 91 Q HA -0.074 4.263 4.340 -0.005 0.000 0.206 91 Q C 2.358 178.336 176.000 -0.038 0.000 0.980 91 Q CA 0.347 56.133 55.803 -0.030 0.000 0.869 91 Q CB -0.343 28.389 28.738 -0.010 0.000 0.912 91 Q HN 0.305 nan 8.270 nan 0.000 0.436 92 L N 0.664 121.874 121.223 -0.022 0.000 2.043 92 L HA -0.185 4.152 4.340 -0.005 0.000 0.212 92 L C 2.296 179.130 176.870 -0.060 0.000 1.075 92 L CA 1.724 56.571 54.840 0.011 0.000 0.752 92 L CB -1.201 40.836 42.059 -0.036 0.000 0.891 92 L HN 0.096 nan 8.230 nan 0.000 0.432 93 S N -0.679 114.982 115.700 -0.064 0.000 2.400 93 S HA -0.134 4.333 4.470 -0.005 0.000 0.232 93 S C 1.864 176.386 174.600 -0.130 0.000 1.025 93 S CA 1.185 59.340 58.200 -0.075 0.000 0.993 93 S CB -0.307 62.868 63.200 -0.041 0.000 0.808 93 S HN 0.423 nan 8.310 nan 0.000 0.478 94 L N 0.149 121.278 121.223 -0.156 0.000 2.446 94 L HA 0.282 4.619 4.340 -0.005 0.000 0.219 94 L C 1.495 178.172 176.870 -0.321 0.000 1.116 94 L CA 0.444 55.176 54.840 -0.180 0.000 0.844 94 L CB -0.503 41.482 42.059 -0.123 0.000 0.970 94 L HN 0.505 nan 8.230 nan 0.000 0.457 95 G N 1.237 109.704 108.800 -0.556 0.000 2.226 95 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.176 95 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.176 95 G C -0.453 174.002 174.900 -0.740 0.000 1.042 95 G CA -0.344 44.065 45.100 -1.152 0.000 0.732 95 G HN 0.291 nan 8.290 nan 0.000 0.494 96 N N 0.342 118.865 118.700 -0.295 0.000 2.491 96 N HA 0.659 5.396 4.740 -0.005 0.000 0.274 96 N C -0.016 175.647 175.510 0.255 0.000 1.023 96 N CA 0.288 53.357 53.050 0.031 0.000 0.902 96 N CB 1.340 39.821 38.487 -0.010 0.000 1.267 96 N HN 0.820 nan 8.380 nan 0.000 0.503 97 A N 2.732 125.810 122.820 0.430 0.000 2.506 97 A HA 0.690 5.007 4.320 -0.005 0.000 0.320 97 A C -0.061 177.757 177.584 0.389 0.000 1.424 97 A CA -0.602 51.669 52.037 0.390 0.000 1.044 97 A CB -0.371 18.823 19.000 0.322 0.000 1.140 97 A HN 0.681 nan 8.150 nan 0.000 0.538 98 A N 2.979 125.911 122.820 0.186 0.000 2.249 98 A HA 0.578 4.895 4.320 -0.005 0.000 0.314 98 A C -0.484 177.007 177.584 -0.155 0.000 1.290 98 A CA -0.462 51.592 52.037 0.027 0.000 0.893 98 A CB 0.238 19.231 19.000 -0.011 0.000 1.165 98 A HN 1.194 nan 8.150 nan 0.000 0.530 99 L N 2.398 123.332 121.223 -0.483 0.000 2.260 99 L HA 0.392 4.729 4.340 -0.005 0.000 0.289 99 L C 0.128 176.687 176.870 -0.518 0.000 1.057 99 L CA 0.270 54.656 54.840 -0.756 0.000 0.811 99 L CB 1.081 42.133 42.059 -1.678 0.000 1.184 99 L HN 0.764 nan 8.230 nan 0.000 0.429 100 Q N 5.378 124.975 119.800 -0.338 0.000 2.293 100 Q HA 0.576 4.913 4.340 -0.005 0.000 0.261 100 Q C -1.473 174.401 176.000 -0.211 0.000 0.960 100 Q CA -0.544 55.111 55.803 -0.247 0.000 0.882 100 Q CB 1.389 30.032 28.738 -0.158 0.000 1.275 100 Q HN 0.748 nan 8.270 nan 0.000 0.445 101 I N 3.097 123.550 120.570 -0.195 0.000 2.533 101 I HA 0.281 4.448 4.170 -0.005 0.000 0.290 101 I C -0.048 176.007 176.117 -0.103 0.000 1.056 101 I CA -0.805 60.420 61.300 -0.124 0.000 1.057 101 I CB 2.226 40.161 38.000 -0.109 0.000 1.240 101 I HN 0.648 nan 8.210 nan 0.000 0.423 102 T N 0.323 114.834 114.554 -0.073 0.000 2.928 102 T HA 0.293 4.640 4.350 -0.005 0.000 0.284 102 T C 0.157 174.801 174.700 -0.093 0.000 1.008 102 T CA -0.453 61.601 62.100 -0.077 0.000 1.057 102 T CB 1.660 70.491 68.868 -0.061 0.000 1.018 102 T HN 0.700 nan 8.240 nan 0.000 0.493 103 D N 0.903 121.238 120.400 -0.109 0.000 2.737 103 D HA -0.149 4.488 4.640 -0.005 0.000 0.238 103 D C -0.111 176.054 176.300 -0.226 0.000 1.157 103 D CA 0.230 54.138 54.000 -0.154 0.000 0.694 103 D CB -1.156 39.565 40.800 -0.132 0.000 1.021 103 D HN 0.571 nan 8.370 nan 0.000 0.420 104 V N 1.208 120.990 119.914 -0.221 0.000 2.694 104 V HA 0.063 4.180 4.120 -0.005 0.000 0.306 104 V C 1.238 177.069 176.094 -0.439 0.000 1.054 104 V CA 0.699 62.857 62.300 -0.236 0.000 1.161 104 V CB 1.032 32.761 31.823 -0.157 0.000 0.916 104 V HN 0.169 nan 8.190 nan 0.000 0.490 105 K N 2.522 122.705 120.400 -0.362 0.000 2.261 105 K HA 0.507 4.824 4.320 -0.005 0.000 0.242 105 K C 0.407 176.898 176.600 -0.180 0.000 1.083 105 K CA -1.025 54.991 56.287 -0.452 0.000 0.880 105 K CB 0.947 33.237 32.500 -0.350 0.000 1.353 105 K HN 0.212 nan 8.250 nan 0.000 0.486 106 L N 1.548 122.721 121.223 -0.084 0.000 2.191 106 L HA -0.127 4.210 4.340 -0.005 0.000 0.212 106 L C 1.835 178.660 176.870 -0.074 0.000 1.103 106 L CA 1.752 56.554 54.840 -0.063 0.000 0.769 106 L CB -0.679 41.297 42.059 -0.138 0.000 0.908 106 L HN 0.545 nan 8.230 nan 0.000 0.438 107 Q N -0.701 119.048 119.800 -0.085 0.000 2.172 107 Q HA -0.114 4.223 4.340 -0.005 0.000 0.200 107 Q C 1.453 177.438 176.000 -0.026 0.000 0.964 107 Q CA 1.138 56.899 55.803 -0.070 0.000 0.855 107 Q CB -0.196 28.483 28.738 -0.100 0.000 0.918 107 Q HN 0.422 nan 8.270 nan 0.000 0.444 108 D N 0.521 120.918 120.400 -0.005 0.000 2.378 108 D HA 0.034 4.671 4.640 -0.005 0.000 0.227 108 D C -0.125 176.293 176.300 0.196 0.000 1.012 108 D CA 0.386 54.459 54.000 0.120 0.000 0.905 108 D CB -0.180 40.693 40.800 0.122 0.000 0.895 108 D HN 0.199 nan 8.370 nan 0.000 0.532 109 A N 0.296 123.181 122.820 0.108 0.000 2.440 109 A HA 0.554 4.871 4.320 -0.005 0.000 0.251 109 A C 1.115 178.782 177.584 0.137 0.000 1.089 109 A CA 0.616 52.731 52.037 0.130 0.000 0.779 109 A CB 0.569 19.614 19.000 0.075 0.000 1.022 109 A HN 0.301 nan 8.150 nan 0.000 0.492 110 G N -0.154 108.763 108.800 0.196 0.000 2.295 110 G HA2 0.317 4.275 3.960 -0.005 0.000 0.155 110 G HA3 0.317 4.275 3.960 -0.005 0.000 0.155 110 G C -1.117 173.904 174.900 0.201 0.000 1.307 110 G CA -0.042 45.139 45.100 0.135 0.000 1.140 110 G HN 1.429 nan 8.290 nan 0.000 0.470 111 V N 1.469 121.423 119.914 0.067 0.000 2.378 111 V HA 0.641 4.758 4.120 -0.005 0.000 0.288 111 V C -1.007 175.097 176.094 0.016 0.000 1.016 111 V CA -0.637 61.733 62.300 0.116 0.000 0.840 111 V CB 0.774 32.639 31.823 0.069 0.000 0.994 111 V HN 0.553 nan 8.190 nan 0.000 0.431 112 Y N 4.176 124.553 120.300 0.129 0.000 2.419 112 Y HA 0.769 5.317 4.550 -0.004 0.000 0.328 112 Y C 0.708 176.729 175.900 0.202 0.000 1.162 112 Y CA -0.900 57.309 58.100 0.181 0.000 1.174 112 Y CB 1.568 40.152 38.460 0.205 0.000 1.228 112 Y HN 0.638 nan 8.280 nan 0.000 0.473 113 R N 0.872 121.558 120.500 0.311 0.000 2.673 113 R HA 0.831 5.168 4.340 -0.005 0.000 0.281 113 R C -1.647 174.636 176.300 -0.029 0.000 0.991 113 R CA -0.846 55.344 56.100 0.150 0.000 0.896 113 R CB 0.980 31.315 30.300 0.059 0.000 1.201 113 R HN 0.750 nan 8.270 nan 0.000 0.457 114 c N 2.250 120.667 118.600 -0.304 0.000 2.417 114 c HA 0.779 5.346 4.570 -0.005 0.000 0.324 114 c C -0.164 173.712 174.090 -0.358 0.000 1.240 114 c CA -1.038 54.820 56.329 -0.785 0.000 1.632 114 c CB 1.220 42.864 42.510 -1.445 0.000 2.241 114 c HN 0.853 nan 8.230 nan 0.000 0.499 115 M N 4.314 123.723 119.600 -0.319 0.000 2.125 115 M HA 0.560 5.037 4.480 -0.005 0.000 0.321 115 M C -1.030 175.160 176.300 -0.184 0.000 0.983 115 M CA -0.930 54.275 55.300 -0.158 0.000 0.934 115 M CB 0.529 33.047 32.600 -0.135 0.000 1.542 115 M HN 0.683 nan 8.290 nan 0.000 0.424 116 I N 1.536 122.034 120.570 -0.120 0.000 2.433 116 I HA 0.498 4.665 4.170 -0.005 0.000 0.292 116 I C 0.043 176.129 176.117 -0.052 0.000 1.001 116 I CA -0.493 60.725 61.300 -0.136 0.000 1.119 116 I CB 2.191 40.052 38.000 -0.231 0.000 1.289 116 I HN 0.774 nan 8.210 nan 0.000 0.438 117 S N 5.958 121.584 115.700 -0.124 0.000 2.659 117 S HA 0.567 5.035 4.470 -0.005 0.000 0.312 117 S C -1.458 173.090 174.600 -0.087 0.000 1.114 117 S CA -0.336 57.748 58.200 -0.193 0.000 1.063 117 S CB 0.475 63.572 63.200 -0.172 0.000 0.996 117 S HN 0.497 nan 8.310 nan 0.000 0.478 118 Y N 4.196 124.244 120.300 -0.421 0.000 2.323 118 Y HA 0.477 5.025 4.550 -0.005 0.000 0.333 118 Y C 0.530 176.281 175.900 -0.247 0.000 1.173 118 Y CA 0.289 58.280 58.100 -0.181 0.000 1.342 118 Y CB 0.469 38.991 38.460 0.102 0.000 1.168 118 Y HN 0.978 nan 8.280 nan 0.000 0.464 119 G N 2.528 111.046 108.800 -0.469 0.000 4.890 119 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.221 119 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.221 119 G C 0.587 175.249 174.900 -0.396 0.000 1.472 119 G CA 0.051 44.936 45.100 -0.359 0.000 0.962 119 G HN 1.371 nan 8.290 nan 0.000 0.671 120 G N -0.335 108.025 108.800 -0.733 0.000 3.119 120 G HA2 0.893 4.850 3.960 -0.005 0.000 0.206 120 G HA3 0.893 4.850 3.960 -0.005 0.000 0.206 120 G C -0.429 173.819 174.900 -1.087 0.000 1.313 120 G CA 0.649 45.326 45.100 -0.705 0.000 1.010 120 G HN 2.001 nan 8.290 nan 0.000 0.578 121 A N -0.698 121.799 122.820 -0.538 0.000 2.520 121 A HA 0.716 5.033 4.320 -0.005 0.000 0.298 121 A C -1.751 175.968 177.584 0.225 0.000 1.051 121 A CA -0.369 51.549 52.037 -0.198 0.000 0.690 121 A CB 2.343 21.254 19.000 -0.149 0.000 1.281 121 A HN 0.595 nan 8.150 nan 0.000 0.402 122 D N -0.828 119.782 120.400 0.351 0.000 2.615 122 D HA 0.627 5.264 4.640 -0.005 0.000 0.267 122 D C -1.732 174.651 176.300 0.139 0.000 1.236 122 D CA 0.130 54.259 54.000 0.214 0.000 0.839 122 D CB 1.761 42.645 40.800 0.142 0.000 1.380 122 D HN 0.667 nan 8.370 nan 0.000 0.433 123 Y N -0.659 119.644 120.300 0.006 0.000 2.534 123 Y HA 0.829 5.376 4.550 -0.005 0.000 0.345 123 Y C -1.316 174.568 175.900 -0.028 0.000 1.031 123 Y CA -0.889 57.187 58.100 -0.040 0.000 1.022 123 Y CB 1.462 39.898 38.460 -0.041 0.000 1.292 123 Y HN 0.131 nan 8.280 nan 0.000 0.459 124 K N 1.898 122.375 120.400 0.128 0.000 2.512 124 K HA 0.604 4.921 4.320 -0.005 0.000 0.263 124 K C -1.416 175.300 176.600 0.193 0.000 0.966 124 K CA -0.867 55.483 56.287 0.106 0.000 0.851 124 K CB 2.223 34.739 32.500 0.027 0.000 1.395 124 K HN 0.833 nan 8.250 nan 0.000 0.440 125 R N 1.929 122.547 120.500 0.196 0.000 2.589 125 R HA 0.610 4.947 4.340 -0.005 0.000 0.293 125 R C -0.506 175.921 176.300 0.211 0.000 0.963 125 R CA -0.776 55.447 56.100 0.204 0.000 0.905 125 R CB 1.237 31.646 30.300 0.183 0.000 1.144 125 R HN 0.449 nan 8.270 nan 0.000 0.459 126 I N 1.220 121.951 120.570 0.269 0.000 2.498 126 I HA 0.230 4.398 4.170 -0.005 0.000 0.290 126 I C -0.244 176.045 176.117 0.287 0.000 1.032 126 I CA -0.712 60.756 61.300 0.280 0.000 1.073 126 I CB 2.564 40.754 38.000 0.317 0.000 1.251 126 I HN 0.474 nan 8.210 nan 0.000 0.426 127 T N 5.454 120.149 114.554 0.236 0.000 2.771 127 T HA 0.386 4.733 4.350 -0.005 0.000 0.291 127 T C -0.157 174.677 174.700 0.223 0.000 0.954 127 T CA -0.362 61.870 62.100 0.220 0.000 1.045 127 T CB 1.200 70.162 68.868 0.157 0.000 0.917 127 T HN 0.184 nan 8.240 nan 0.000 0.484 128 V N 4.394 124.448 119.914 0.234 0.000 2.357 128 V HA 0.456 4.573 4.120 -0.005 0.000 0.284 128 V C 0.053 176.239 176.094 0.153 0.000 1.018 128 V CA -0.842 61.553 62.300 0.158 0.000 0.841 128 V CB 1.519 33.357 31.823 0.025 0.000 0.991 128 V HN 0.604 nan 8.190 nan 0.000 0.437 129 K N 3.424 123.900 120.400 0.126 0.000 2.182 129 K HA 0.662 4.979 4.320 -0.005 0.000 0.262 129 K C -0.971 175.685 176.600 0.094 0.000 0.957 129 K CA -0.389 55.964 56.287 0.110 0.000 0.842 129 K CB 1.845 34.406 32.500 0.103 0.000 1.099 129 K HN 0.435 nan 8.250 nan 0.000 0.438 130 V N 4.270 124.239 119.914 0.092 0.000 2.311 130 V HA 0.279 4.396 4.120 -0.005 0.000 0.275 130 V C -0.291 175.870 176.094 0.111 0.000 1.022 130 V CA -1.073 61.279 62.300 0.087 0.000 0.830 130 V CB 0.849 32.713 31.823 0.068 0.000 1.012 130 V HN 0.667 nan 8.190 nan 0.000 0.452 131 N N 3.727 122.494 118.700 0.110 0.000 2.472 131 N HA 0.521 5.258 4.740 -0.005 0.000 0.277 131 N C -0.114 175.467 175.510 0.117 0.000 1.081 131 N CA -0.148 52.973 53.050 0.118 0.000 0.973 131 N CB 1.676 40.226 38.487 0.105 0.000 1.105 131 N HN 0.804 nan 8.380 nan 0.000 0.470 132 A N 5.033 127.910 122.820 0.095 0.000 2.786 132 A HA 0.411 4.728 4.320 -0.005 0.000 0.346 132 A C -2.427 175.093 177.584 -0.107 0.000 1.265 132 A CA -1.273 50.753 52.037 -0.018 0.000 0.858 132 A CB 0.150 19.080 19.000 -0.116 0.000 1.118 132 A HN 0.562 nan 8.150 nan 0.000 0.482 133 P HA 0.181 nan 4.420 nan 0.000 0.277 133 P C -0.962 176.222 177.300 -0.193 0.000 1.240 133 P CA -0.169 62.917 63.100 -0.023 0.000 0.798 133 P CB 0.485 32.213 31.700 0.046 0.000 0.979 134 Y N 2.071 122.306 120.300 -0.109 0.000 2.570 134 Y HA 0.098 4.644 4.550 -0.006 0.000 0.336 134 Y C 1.479 177.140 175.900 -0.399 0.000 1.284 134 Y CA -0.028 57.908 58.100 -0.273 0.000 1.761 134 Y CB -0.740 37.542 38.460 -0.298 0.000 1.724 134 Y HN 0.374 nan 8.280 nan 0.000 0.455 135 N N -0.289 118.193 118.700 -0.363 0.000 2.159 135 N HA 0.000 4.737 4.740 -0.005 0.000 0.217 135 N C -0.514 174.813 175.510 -0.305 0.000 1.223 135 N CA -0.176 52.539 53.050 -0.559 0.000 0.896 135 N CB 0.359 38.372 38.487 -0.790 0.000 1.064 135 N HN 0.237 nan 8.380 nan 0.000 0.518 136 K N 1.712 121.970 120.400 -0.238 0.000 2.357 136 K HA 0.387 4.704 4.320 -0.005 0.000 0.251 136 K C -0.490 176.016 176.600 -0.158 0.000 1.069 136 K CA -0.326 55.867 56.287 -0.157 0.000 0.994 136 K CB 1.290 33.712 32.500 -0.130 0.000 1.411 136 K HN 0.120 nan 8.250 nan 0.000 0.450 137 I N 2.608 123.107 120.570 -0.118 0.000 2.331 137 I HA 0.158 4.325 4.170 -0.005 0.000 0.292 137 I C -0.013 176.102 176.117 -0.004 0.000 0.998 137 I CA -0.772 60.477 61.300 -0.085 0.000 1.267 137 I CB 0.805 38.795 38.000 -0.017 0.000 1.386 137 I HN 0.386 nan 8.210 nan 0.000 0.476 138 N N 6.707 125.421 118.700 0.022 0.000 2.466 138 N HA 0.464 5.201 4.740 -0.005 0.000 0.294 138 N C -0.922 174.647 175.510 0.098 0.000 1.129 138 N CA -0.608 52.472 53.050 0.051 0.000 0.931 138 N CB 2.075 40.586 38.487 0.039 0.000 1.193 138 N HN 0.610 nan 8.380 nan 0.000 0.500 139 Q N -0.425 119.429 119.800 0.091 0.000 2.418 139 Q HA 0.632 4.969 4.340 -0.005 0.000 0.282 139 Q C -1.373 174.681 176.000 0.090 0.000 1.044 139 Q CA -1.026 54.845 55.803 0.114 0.000 0.813 139 Q CB 2.839 31.646 28.738 0.116 0.000 1.428 139 Q HN 0.534 nan 8.270 nan 0.000 0.402 140 R N 1.698 122.256 120.500 0.096 0.000 2.668 140 R HA 0.659 4.996 4.340 -0.005 0.000 0.272 140 R C -1.745 174.588 176.300 0.056 0.000 1.019 140 R CA -0.581 55.558 56.100 0.065 0.000 0.894 140 R CB 1.850 32.183 30.300 0.054 0.000 1.228 140 R HN 0.837 nan 8.270 nan 0.000 0.460 141 I N 5.372 125.966 120.570 0.040 0.000 2.478 141 I HA 0.367 4.534 4.170 -0.005 0.000 0.287 141 I C -0.973 175.165 176.117 0.035 0.000 1.042 141 I CA -0.810 60.510 61.300 0.033 0.000 1.067 141 I CB 1.954 39.979 38.000 0.043 0.000 1.233 141 I HN 0.375 nan 8.210 nan 0.000 0.431 142 L N 6.031 127.262 121.223 0.014 0.000 2.362 142 L HA 0.539 4.876 4.340 -0.005 0.000 0.271 142 L C -0.174 176.633 176.870 -0.105 0.000 1.002 142 L CA -1.136 53.689 54.840 -0.025 0.000 0.818 142 L CB 2.490 44.522 42.059 -0.046 0.000 1.298 142 L HN 0.361 nan 8.230 nan 0.000 0.420 143 V N 4.118 123.917 119.914 -0.192 0.000 2.405 143 V HA 0.096 4.213 4.120 -0.005 0.000 0.264 143 V C 0.842 176.774 176.094 -0.270 0.000 1.048 143 V CA 0.087 62.118 62.300 -0.448 0.000 0.966 143 V CB 1.365 32.971 31.823 -0.362 0.000 1.015 143 V HN 0.656 nan 8.190 nan 0.000 0.477 144 V N 2.353 122.107 119.914 -0.267 0.000 3.052 144 V HA 0.367 4.484 4.120 -0.005 0.000 0.254 144 V C 0.638 176.652 176.094 -0.133 0.000 1.100 144 V CA 1.231 63.437 62.300 -0.157 0.000 1.112 144 V CB -0.146 31.604 31.823 -0.121 0.000 0.738 144 V HN 0.881 nan 8.190 nan 0.000 0.469 145 D N 0.286 120.590 120.400 -0.159 0.000 2.452 145 D HA 0.291 4.928 4.640 -0.005 0.000 0.226 145 D C -2.350 173.883 176.300 -0.111 0.000 1.366 145 D CA -1.108 52.828 54.000 -0.108 0.000 0.986 145 D CB 2.284 43.039 40.800 -0.076 0.000 1.420 145 D HN 0.077 nan 8.370 nan 0.000 0.583 146 P HA -0.071 nan 4.420 nan 0.000 0.221 146 P C 1.465 178.750 177.300 -0.026 0.000 1.150 146 P CA 0.334 63.397 63.100 -0.061 0.000 0.800 146 P CB 0.727 32.400 31.700 -0.045 0.000 0.787 147 V N 0.766 120.665 119.914 -0.025 0.000 2.667 147 V HA -0.119 3.998 4.120 -0.005 0.000 0.252 147 V C 2.437 178.528 176.094 -0.005 0.000 1.065 147 V CA 2.463 64.756 62.300 -0.012 0.000 1.083 147 V CB -1.735 30.080 31.823 -0.013 0.000 0.692 147 V HN 0.340 nan 8.190 nan 0.000 0.468 148 T N -4.926 109.622 114.554 -0.010 0.000 3.023 148 T HA 0.128 4.475 4.350 -0.005 0.000 0.253 148 T C 0.862 175.574 174.700 0.020 0.000 1.038 148 T CA 0.636 62.736 62.100 -0.000 0.000 0.962 148 T CB 0.446 69.308 68.868 -0.011 0.000 1.018 148 T HN 0.319 nan 8.240 nan 0.000 0.521 149 S N 0.835 116.552 115.700 0.028 0.000 3.586 149 S HA -0.165 4.302 4.470 -0.005 0.000 0.309 149 S C -0.014 174.677 174.600 0.152 0.000 1.195 149 S CA 0.720 58.987 58.200 0.112 0.000 0.895 149 S CB -1.846 61.432 63.200 0.130 0.000 0.983 149 S HN 0.900 nan 8.310 nan 0.000 0.563 150 E N 0.924 121.124 120.200 0.000 0.000 2.223 150 E HA 0.337 4.684 4.350 -0.005 0.000 0.282 150 E C -0.190 176.336 176.600 -0.124 0.000 1.046 150 E CA -0.352 56.042 56.400 -0.009 0.000 0.857 150 E CB 0.451 30.118 29.700 -0.055 0.000 1.055 150 E HN 0.458 nan 8.360 nan 0.000 0.409 151 H N 2.197 121.192 119.070 -0.125 0.000 2.616 151 H HA 0.303 4.856 4.556 -0.005 0.000 0.353 151 H C -0.740 174.471 175.328 -0.194 0.000 1.170 151 H CA -0.717 55.241 56.048 -0.149 0.000 1.212 151 H CB 1.441 31.101 29.762 -0.170 0.000 1.653 151 H HN 0.462 nan 8.280 nan 0.000 0.537 152 E N 2.234 122.388 120.200 -0.076 0.000 2.145 152 E HA 0.362 4.709 4.350 -0.005 0.000 0.270 152 E C -1.252 175.266 176.600 -0.137 0.000 0.906 152 E CA -0.589 55.731 56.400 -0.133 0.000 0.761 152 E CB 0.797 30.436 29.700 -0.102 0.000 1.116 152 E HN 0.418 nan 8.360 nan 0.000 0.408 153 L N 3.072 124.144 121.223 -0.252 0.000 2.329 153 L HA 0.567 4.905 4.340 -0.005 0.000 0.279 153 L C -0.213 176.623 176.870 -0.056 0.000 1.014 153 L CA -0.812 53.916 54.840 -0.186 0.000 0.814 153 L CB 1.984 43.838 42.059 -0.342 0.000 1.257 153 L HN 0.467 nan 8.230 nan 0.000 0.424 154 T N 0.676 115.328 114.554 0.163 0.000 2.876 154 T HA 0.551 4.898 4.350 -0.005 0.000 0.289 154 T C -0.848 174.063 174.700 0.353 0.000 1.014 154 T CA -0.355 61.910 62.100 0.275 0.000 0.986 154 T CB 1.837 70.794 68.868 0.149 0.000 1.021 154 T HN 0.560 nan 8.240 nan 0.000 0.458 155 c N 2.105 120.915 118.600 0.351 0.000 2.712 155 c HA 0.799 5.366 4.570 -0.005 0.000 0.308 155 c C -0.679 173.613 174.090 0.337 0.000 1.201 155 c CA -0.625 55.862 56.329 0.263 0.000 1.554 155 c CB 1.977 44.536 42.510 0.082 0.000 2.117 155 c HN 0.890 nan 8.230 nan 0.000 0.480 156 Q N 1.064 121.081 119.800 0.363 0.000 2.377 156 Q HA 0.733 5.070 4.340 -0.005 0.000 0.279 156 Q C -1.599 174.457 176.000 0.093 0.000 1.049 156 Q CA -0.218 55.778 55.803 0.321 0.000 0.825 156 Q CB 2.425 31.271 28.738 0.179 0.000 1.401 156 Q HN 1.022 nan 8.270 nan 0.000 0.404 157 A N 2.425 125.244 122.820 -0.002 0.000 2.597 157 A HA 0.581 4.898 4.320 -0.005 0.000 0.292 157 A C -1.738 175.856 177.584 0.017 0.000 1.057 157 A CA -0.723 51.206 52.037 -0.181 0.000 0.674 157 A CB 1.609 20.242 19.000 -0.612 0.000 1.278 157 A HN 0.686 nan 8.150 nan 0.000 0.416 158 E N -0.160 119.941 120.200 -0.165 0.000 2.207 158 E HA 0.674 5.021 4.350 -0.005 0.000 0.270 158 E C 0.178 176.271 176.600 -0.846 0.000 0.927 158 E CA -0.434 55.794 56.400 -0.287 0.000 0.799 158 E CB 2.278 31.843 29.700 -0.224 0.000 1.172 158 E HN 1.149 nan 8.360 nan 0.000 0.404 159 G N 0.987 109.157 108.800 -1.050 0.000 2.500 159 G HA2 0.370 4.327 3.960 -0.005 0.000 0.299 159 G HA3 0.370 4.327 3.960 -0.005 0.000 0.299 159 G C -2.177 172.518 174.900 -0.341 0.000 1.242 159 G CA -0.537 43.903 45.100 -1.101 0.000 0.859 159 G HN 0.413 nan 8.290 nan 0.000 0.481 160 Y N 0.926 121.098 120.300 -0.213 0.000 2.474 160 Y HA 0.553 5.099 4.550 -0.006 0.000 0.326 160 Y C -2.234 173.771 175.900 0.175 0.000 1.160 160 Y CA -1.130 57.001 58.100 0.051 0.000 1.056 160 Y CB 2.534 40.940 38.460 -0.090 0.000 1.330 160 Y HN 0.594 nan 8.280 nan 0.000 0.447 161 P HA 0.110 nan 4.420 nan 0.000 0.313 161 P C -0.955 176.485 177.300 0.233 0.000 1.419 161 P CA 0.235 63.033 63.100 -0.503 0.000 0.842 161 P CB 0.776 32.199 31.700 -0.462 0.000 2.041 162 K N -0.338 120.083 120.400 0.035 0.000 2.218 162 K HA 0.568 4.885 4.320 -0.005 0.000 0.276 162 K C 0.033 176.627 176.600 -0.009 0.000 1.022 162 K CA -0.401 55.845 56.287 -0.068 0.000 0.946 162 K CB 0.874 33.200 32.500 -0.290 0.000 1.000 162 K HN 0.391 nan 8.250 nan 0.000 0.468 163 A N 2.314 125.093 122.820 -0.069 0.000 2.389 163 A HA 0.569 4.886 4.320 -0.005 0.000 0.293 163 A C -1.020 176.450 177.584 -0.190 0.000 1.186 163 A CA -0.625 51.281 52.037 -0.218 0.000 0.828 163 A CB 1.079 19.671 19.000 -0.680 0.000 1.369 163 A HN 0.841 nan 8.150 nan 0.000 0.446 164 E N -0.917 119.157 120.200 -0.209 0.000 2.429 164 E HA 0.627 4.974 4.350 -0.005 0.000 0.276 164 E C -1.823 174.574 176.600 -0.339 0.000 0.953 164 E CA -0.888 55.382 56.400 -0.216 0.000 0.787 164 E CB 1.808 31.422 29.700 -0.144 0.000 1.307 164 E HN 0.329 nan 8.360 nan 0.000 0.458 165 V N 2.161 121.847 119.914 -0.380 0.000 2.398 165 V HA 0.350 4.467 4.120 -0.005 0.000 0.286 165 V C -0.450 175.414 176.094 -0.383 0.000 1.026 165 V CA -0.813 61.131 62.300 -0.592 0.000 0.868 165 V CB 1.175 32.548 31.823 -0.749 0.000 0.982 165 V HN 0.584 nan 8.190 nan 0.000 0.443 166 I N 4.083 124.409 120.570 -0.406 0.000 2.354 166 I HA 0.353 4.520 4.170 -0.005 0.000 0.286 166 I C -0.689 175.294 176.117 -0.223 0.000 1.007 166 I CA -0.810 60.365 61.300 -0.208 0.000 1.167 166 I CB 1.248 39.178 38.000 -0.116 0.000 1.320 166 I HN 0.676 nan 8.210 nan 0.000 0.458 167 W N 6.095 127.367 121.300 -0.048 0.000 2.361 167 W HA 0.514 5.172 4.660 -0.004 0.000 0.309 167 W C 0.622 177.149 176.519 0.014 0.000 1.122 167 W CA -0.192 57.155 57.345 0.003 0.000 1.208 167 W CB 1.588 31.046 29.460 -0.002 0.000 1.246 167 W HN 0.507 nan 8.180 nan 0.000 0.490 168 T N -0.636 114.085 114.554 0.280 0.000 2.887 168 T HA 0.809 5.157 4.350 -0.005 0.000 0.292 168 T C -0.096 174.733 174.700 0.214 0.000 1.087 168 T CA -0.906 61.244 62.100 0.084 0.000 1.009 168 T CB 1.603 70.367 68.868 -0.173 0.000 1.203 168 T HN 0.346 nan 8.240 nan 0.000 0.518 169 S N -0.372 115.328 115.700 -0.000 0.000 2.745 169 S HA 0.652 5.119 4.470 -0.005 0.000 0.306 169 S C 1.331 175.883 174.600 -0.081 0.000 1.137 169 S CA 0.082 58.194 58.200 -0.145 0.000 0.900 169 S CB 1.243 64.224 63.200 -0.366 0.000 1.176 169 S HN 1.011 nan 8.310 nan 0.000 0.520 170 S N 1.241 116.801 115.700 -0.233 0.000 2.531 170 S HA -0.169 4.298 4.470 -0.005 0.000 0.235 170 S C 0.389 174.970 174.600 -0.033 0.000 1.061 170 S CA 1.959 60.109 58.200 -0.084 0.000 1.250 170 S CB -1.753 61.335 63.200 -0.186 0.000 1.183 170 S HN 0.987 nan 8.310 nan 0.000 0.413 171 D N 0.981 121.346 120.400 -0.057 0.000 2.443 171 D HA 0.061 4.698 4.640 -0.005 0.000 0.239 171 D C 0.915 177.225 176.300 0.017 0.000 1.136 171 D CA 0.032 54.031 54.000 -0.003 0.000 0.879 171 D CB -0.125 40.671 40.800 -0.007 0.000 1.195 171 D HN 0.521 nan 8.370 nan 0.000 0.443 172 H N 1.794 120.855 119.070 -0.015 0.000 4.640 172 H HA -0.133 4.420 4.556 -0.005 0.000 0.284 172 H C 0.236 175.576 175.328 0.021 0.000 0.999 172 H CA 2.058 58.107 56.048 0.002 0.000 0.820 172 H CB 0.144 29.904 29.762 -0.004 0.000 2.120 172 H HN 0.674 nan 8.280 nan 0.000 1.457 173 Q N -0.732 119.225 119.800 0.262 0.000 3.120 173 Q HA -0.128 4.209 4.340 -0.005 0.000 0.056 173 Q C -0.415 175.627 176.000 0.070 0.000 1.648 173 Q CA 0.586 56.489 55.803 0.167 0.000 0.302 173 Q CB -1.964 26.828 28.738 0.090 0.000 0.588 173 Q HN 0.366 nan 8.270 nan 0.000 0.322 174 V N 0.886 120.877 119.914 0.128 0.000 2.881 174 V HA 0.739 4.856 4.120 -0.005 0.000 0.303 174 V C 0.799 176.944 176.094 0.084 0.000 1.070 174 V CA -0.719 61.636 62.300 0.092 0.000 1.074 174 V CB 0.857 32.748 31.823 0.113 0.000 1.012 174 V HN 0.611 nan 8.190 nan 0.000 0.482 175 L N 1.656 122.939 121.223 0.101 0.000 2.409 175 L HA 0.533 4.870 4.340 -0.005 0.000 0.262 175 L C -0.023 176.885 176.870 0.063 0.000 0.992 175 L CA -0.342 54.542 54.840 0.072 0.000 0.817 175 L CB 2.386 44.491 42.059 0.077 0.000 1.350 175 L HN 0.647 nan 8.230 nan 0.000 0.411 176 S N 0.462 116.162 115.700 0.000 0.000 2.452 176 S HA 0.673 5.140 4.470 -0.005 0.000 0.284 176 S C 0.166 174.728 174.600 -0.064 0.000 1.171 176 S CA -0.484 57.714 58.200 -0.004 0.000 1.064 176 S CB 1.104 64.297 63.200 -0.013 0.000 0.967 176 S HN 0.762 nan 8.310 nan 0.000 0.484 177 G N 2.337 111.142 108.800 0.009 0.000 2.597 177 G HA2 0.639 4.596 3.960 -0.005 0.000 0.317 177 G HA3 0.639 4.596 3.960 -0.005 0.000 0.317 177 G C -1.323 173.592 174.900 0.025 0.000 1.230 177 G CA -0.976 44.111 45.100 -0.022 0.000 0.996 177 G HN 0.603 nan 8.290 nan 0.000 0.490 178 K N 0.439 120.853 120.400 0.023 0.000 2.323 178 K HA 0.553 4.870 4.320 -0.005 0.000 0.259 178 K C -1.205 175.428 176.600 0.054 0.000 0.947 178 K CA -0.626 55.676 56.287 0.025 0.000 0.819 178 K CB 1.934 34.435 32.500 0.001 0.000 1.109 178 K HN 0.302 nan 8.250 nan 0.000 0.429 179 T N 1.707 116.284 114.554 0.037 0.000 2.797 179 T HA 0.317 4.664 4.350 -0.005 0.000 0.279 179 T C -0.520 174.191 174.700 0.019 0.000 0.991 179 T CA -0.513 61.604 62.100 0.029 0.000 0.979 179 T CB 1.469 70.331 68.868 -0.010 0.000 0.943 179 T HN 0.460 nan 8.240 nan 0.000 0.444 180 T N 3.131 117.707 114.554 0.036 0.000 2.864 180 T HA 0.431 4.778 4.350 -0.005 0.000 0.299 180 T C -0.179 174.551 174.700 0.050 0.000 1.011 180 T CA -0.554 61.567 62.100 0.036 0.000 0.975 180 T CB 0.976 69.870 68.868 0.044 0.000 0.962 180 T HN 0.524 nan 8.240 nan 0.000 0.448 181 T N 3.746 118.315 114.554 0.025 0.000 2.767 181 T HA 0.662 5.009 4.350 -0.005 0.000 0.284 181 T C 0.628 175.363 174.700 0.058 0.000 0.973 181 T CA -0.687 61.434 62.100 0.034 0.000 0.996 181 T CB 1.106 69.933 68.868 -0.069 0.000 0.927 181 T HN 0.749 nan 8.240 nan 0.000 0.456 182 T N 0.638 115.267 114.554 0.126 0.000 2.773 182 T HA 0.545 4.892 4.350 -0.005 0.000 0.278 182 T C -0.372 174.483 174.700 0.258 0.000 1.011 182 T CA -1.120 61.069 62.100 0.148 0.000 1.014 182 T CB 0.976 69.909 68.868 0.109 0.000 1.293 182 T HN 0.277 nan 8.240 nan 0.000 0.554 183 N N 1.235 120.063 118.700 0.213 0.000 2.530 183 N HA 0.326 5.063 4.740 -0.005 0.000 0.277 183 N C -0.254 175.320 175.510 0.105 0.000 1.168 183 N CA -0.274 52.887 53.050 0.185 0.000 0.979 183 N CB 1.423 39.984 38.487 0.124 0.000 1.141 183 N HN 0.704 nan 8.380 nan 0.000 0.459 184 S N 0.454 116.185 115.700 0.052 0.000 2.533 184 S HA 0.071 4.538 4.470 -0.005 0.000 0.282 184 S C 1.024 175.631 174.600 0.012 0.000 1.304 184 S CA -0.133 58.077 58.200 0.017 0.000 1.063 184 S CB 0.324 63.502 63.200 -0.037 0.000 0.881 184 S HN 0.389 nan 8.310 nan 0.000 0.493 185 K N 3.163 123.573 120.400 0.016 0.000 2.361 185 K HA 0.179 4.496 4.320 -0.005 0.000 0.196 185 K C 1.924 178.527 176.600 0.004 0.000 1.039 185 K CA 0.170 56.465 56.287 0.013 0.000 1.001 185 K CB 0.154 32.665 32.500 0.019 0.000 0.795 185 K HN 0.394 nan 8.250 nan 0.000 0.495 186 R N 0.821 121.320 120.500 -0.002 0.000 2.128 186 R HA 0.133 4.470 4.340 -0.005 0.000 0.211 186 R C -0.011 176.288 176.300 -0.002 0.000 1.067 186 R CA 0.765 56.863 56.100 -0.003 0.000 1.010 186 R CB 0.293 30.589 30.300 -0.007 0.000 0.922 186 R HN 0.066 nan 8.270 nan 0.000 0.457 187 E N 1.070 121.260 120.200 -0.016 0.000 2.185 187 E HA 0.033 4.380 4.350 -0.005 0.000 0.261 187 E C 0.492 177.070 176.600 -0.037 0.000 0.879 187 E CA -0.304 56.089 56.400 -0.011 0.000 0.756 187 E CB 1.681 31.370 29.700 -0.018 0.000 1.152 187 E HN 0.022 nan 8.360 nan 0.000 0.416 188 E N 5.099 125.284 120.200 -0.026 0.000 2.094 188 E HA -0.333 4.014 4.350 -0.005 0.000 0.232 188 E C 0.340 176.888 176.600 -0.087 0.000 1.055 188 E CA 1.839 58.213 56.400 -0.044 0.000 0.923 188 E CB -0.447 29.229 29.700 -0.039 0.000 0.815 188 E HN 0.510 nan 8.360 nan 0.000 0.502 189 K N 0.977 121.301 120.400 -0.127 0.000 2.811 189 K HA 0.391 4.708 4.320 -0.005 0.000 0.217 189 K C 0.180 176.572 176.600 -0.346 0.000 1.115 189 K CA -0.182 55.973 56.287 -0.220 0.000 1.179 189 K CB 0.121 32.487 32.500 -0.223 0.000 0.994 189 K HN 0.124 nan 8.250 nan 0.000 0.464 190 L N 0.998 122.032 121.223 -0.315 0.000 2.333 190 L HA 0.538 4.875 4.340 -0.005 0.000 0.269 190 L C -0.474 176.200 176.870 -0.326 0.000 1.010 190 L CA -1.209 53.417 54.840 -0.356 0.000 0.818 190 L CB 1.357 43.236 42.059 -0.301 0.000 1.306 190 L HN 0.057 nan 8.230 nan 0.000 0.430 191 F N 0.791 120.783 119.950 0.071 0.000 2.397 191 F HA 0.289 4.813 4.527 -0.005 0.000 0.331 191 F C 0.330 176.184 175.800 0.090 0.000 1.090 191 F CA -0.542 57.518 58.000 0.100 0.000 1.065 191 F CB 1.303 40.398 39.000 0.160 0.000 1.184 191 F HN 0.432 nan 8.300 nan 0.000 0.499 192 N N 1.508 120.395 118.700 0.312 0.000 2.407 192 N HA 0.536 5.273 4.740 -0.005 0.000 0.277 192 N C -1.857 173.801 175.510 0.247 0.000 0.995 192 N CA -0.315 52.867 53.050 0.220 0.000 0.903 192 N CB 1.432 40.000 38.487 0.135 0.000 1.218 192 N HN 0.327 nan 8.380 nan 0.000 0.487 193 V N 2.888 122.983 119.914 0.302 0.000 2.443 193 V HA 0.476 4.593 4.120 -0.005 0.000 0.293 193 V C -0.450 175.828 176.094 0.305 0.000 1.021 193 V CA -0.529 61.946 62.300 0.291 0.000 0.848 193 V CB 1.522 33.548 31.823 0.338 0.000 0.998 193 V HN 0.717 nan 8.190 nan 0.000 0.424 194 T N 3.323 117.992 114.554 0.191 0.000 2.829 194 T HA 0.590 4.937 4.350 -0.005 0.000 0.280 194 T C -0.395 174.381 174.700 0.127 0.000 0.999 194 T CA -0.484 61.721 62.100 0.175 0.000 0.983 194 T CB 1.680 70.631 68.868 0.138 0.000 0.968 194 T HN 0.628 nan 8.240 nan 0.000 0.446 195 S N 1.884 117.678 115.700 0.157 0.000 2.538 195 S HA 0.706 5.173 4.470 -0.005 0.000 0.288 195 S C -0.902 173.931 174.600 0.388 0.000 1.108 195 S CA -0.538 57.798 58.200 0.228 0.000 0.971 195 S CB 1.265 64.573 63.200 0.180 0.000 1.041 195 S HN 0.629 nan 8.310 nan 0.000 0.483 196 T N 4.372 119.053 114.554 0.212 0.000 2.824 196 T HA 0.609 4.957 4.350 -0.005 0.000 0.282 196 T C -1.315 173.220 174.700 -0.276 0.000 0.993 196 T CA -0.432 61.670 62.100 0.004 0.000 0.967 196 T CB 1.221 70.080 68.868 -0.015 0.000 0.960 196 T HN 0.576 nan 8.240 nan 0.000 0.441 197 L N 3.606 124.460 121.223 -0.616 0.000 2.372 197 L HA 0.606 4.943 4.340 -0.005 0.000 0.274 197 L C -0.751 175.807 176.870 -0.520 0.000 0.988 197 L CA -0.586 53.775 54.840 -0.798 0.000 0.833 197 L CB 1.124 42.214 42.059 -1.615 0.000 1.236 197 L HN 0.379 nan 8.230 nan 0.000 0.410 198 R N 5.020 125.318 120.500 -0.337 0.000 2.297 198 R HA 0.693 5.030 4.340 -0.005 0.000 0.308 198 R C -1.075 175.094 176.300 -0.219 0.000 1.029 198 R CA -0.561 55.398 56.100 -0.234 0.000 0.929 198 R CB 1.350 31.559 30.300 -0.152 0.000 1.046 198 R HN 0.764 nan 8.270 nan 0.000 0.461 199 I N 1.519 121.977 120.570 -0.186 0.000 2.882 199 I HA 0.182 4.349 4.170 -0.005 0.000 0.298 199 I C -1.364 174.723 176.117 -0.050 0.000 1.462 199 I CA -0.438 60.782 61.300 -0.134 0.000 1.000 199 I CB 2.289 40.161 38.000 -0.213 0.000 1.340 199 I HN 0.527 nan 8.210 nan 0.000 0.462 200 N N 2.842 121.546 118.700 0.007 0.000 2.479 200 N HA 0.781 5.518 4.740 -0.005 0.000 0.285 200 N C -1.043 174.513 175.510 0.076 0.000 1.075 200 N CA -0.305 52.779 53.050 0.058 0.000 0.967 200 N CB 1.575 40.088 38.487 0.042 0.000 1.137 200 N HN 0.650 nan 8.380 nan 0.000 0.472 201 T N -0.490 114.110 114.554 0.076 0.000 2.770 201 T HA 0.465 4.812 4.350 -0.005 0.000 0.323 201 T C -1.627 173.053 174.700 -0.035 0.000 1.683 201 T CA -0.697 61.424 62.100 0.035 0.000 1.024 201 T CB 0.658 69.548 68.868 0.036 0.000 1.557 201 T HN 0.558 nan 8.240 nan 0.000 0.494 202 T N -0.300 114.238 114.554 -0.027 0.000 2.930 202 T HA 0.702 5.049 4.350 -0.005 0.000 0.290 202 T C 0.391 175.065 174.700 -0.044 0.000 1.052 202 T CA -0.238 61.847 62.100 -0.025 0.000 1.017 202 T CB 1.074 69.948 68.868 0.010 0.000 1.137 202 T HN 1.112 nan 8.240 nan 0.000 0.511 203 T N 1.408 115.949 114.554 -0.020 0.000 2.933 203 T HA 0.148 4.495 4.350 -0.005 0.000 0.306 203 T C 0.655 175.351 174.700 -0.007 0.000 1.045 203 T CA 0.144 62.238 62.100 -0.010 0.000 1.143 203 T CB -0.460 68.417 68.868 0.014 0.000 1.003 203 T HN 0.855 nan 8.240 nan 0.000 0.540 204 N N -0.690 118.006 118.700 -0.006 0.000 2.980 204 N HA -0.165 4.572 4.740 -0.005 0.000 0.219 204 N C -0.047 175.450 175.510 -0.021 0.000 0.883 204 N CA 1.415 54.460 53.050 -0.008 0.000 1.018 204 N CB -1.221 37.262 38.487 -0.006 0.000 1.041 204 N HN 0.949 nan 8.380 nan 0.000 0.592 205 E N 0.403 120.592 120.200 -0.019 0.000 2.390 205 E HA 0.354 4.701 4.350 -0.005 0.000 0.261 205 E C -0.198 176.359 176.600 -0.072 0.000 1.076 205 E CA 0.035 56.398 56.400 -0.063 0.000 0.905 205 E CB 0.562 30.235 29.700 -0.045 0.000 0.984 205 E HN 0.179 nan 8.360 nan 0.000 0.427 206 I N 3.295 123.709 120.570 -0.261 0.000 2.465 206 I HA 0.316 4.483 4.170 -0.005 0.000 0.291 206 I C -0.969 174.815 176.117 -0.556 0.000 1.014 206 I CA -0.388 60.747 61.300 -0.275 0.000 1.093 206 I CB 0.980 38.848 38.000 -0.219 0.000 1.267 206 I HN 0.390 nan 8.210 nan 0.000 0.431 207 F N 4.694 124.449 119.950 -0.324 0.000 2.611 207 F HA 0.639 5.163 4.527 -0.005 0.000 0.324 207 F C -0.932 174.555 175.800 -0.522 0.000 1.061 207 F CA -0.789 57.083 58.000 -0.214 0.000 0.954 207 F CB 1.599 40.602 39.000 0.005 0.000 1.301 207 F HN 0.146 nan 8.300 nan 0.000 0.482 208 Y N 0.065 120.549 120.300 0.305 0.000 2.492 208 Y HA 0.546 5.094 4.550 -0.004 0.000 0.346 208 Y C -0.520 175.421 175.900 0.069 0.000 0.997 208 Y CA -1.606 56.584 58.100 0.149 0.000 1.025 208 Y CB 1.728 40.221 38.460 0.055 0.000 1.263 208 Y HN 0.762 nan 8.280 nan 0.000 0.454 209 c N -0.186 118.393 118.600 -0.035 0.000 2.417 209 c HA 0.953 5.520 4.570 -0.005 0.000 0.324 209 c C -0.351 173.568 174.090 -0.286 0.000 1.240 209 c CA -0.565 55.418 56.329 -0.577 0.000 1.632 209 c CB 0.652 42.498 42.510 -1.106 0.000 2.241 209 c HN 0.861 nan 8.230 nan 0.000 0.499 210 T N 2.790 117.111 114.554 -0.388 0.000 2.848 210 T HA 0.572 4.919 4.350 -0.005 0.000 0.285 210 T C -0.983 173.526 174.700 -0.318 0.000 0.995 210 T CA 0.002 62.000 62.100 -0.171 0.000 0.970 210 T CB 0.831 69.638 68.868 -0.102 0.000 0.976 210 T HN 0.516 nan 8.240 nan 0.000 0.441 211 F N 2.470 122.325 119.950 -0.159 0.000 2.405 211 F HA 0.503 5.027 4.527 -0.005 0.000 0.355 211 F C 0.948 176.649 175.800 -0.166 0.000 1.121 211 F CA -0.826 57.045 58.000 -0.215 0.000 1.112 211 F CB 0.992 39.851 39.000 -0.235 0.000 1.126 211 F HN 0.125 nan 8.300 nan 0.000 0.481 212 R N 4.251 124.706 120.500 -0.076 0.000 2.393 212 R HA 0.527 4.864 4.340 -0.005 0.000 0.310 212 R C -0.649 175.619 176.300 -0.055 0.000 0.968 212 R CA -0.633 55.435 56.100 -0.052 0.000 0.867 212 R CB 1.468 31.725 30.300 -0.070 0.000 1.124 212 R HN 0.741 nan 8.270 nan 0.000 0.450 213 R N 3.856 124.357 120.500 0.002 0.000 2.854 213 R HA 0.378 4.715 4.340 -0.005 0.000 0.271 213 R C 0.642 176.957 176.300 0.025 0.000 0.996 213 R CA -0.585 55.533 56.100 0.029 0.000 0.961 213 R CB 1.463 31.833 30.300 0.116 0.000 1.182 213 R HN 0.560 nan 8.270 nan 0.000 0.479 214 L N 0.557 121.793 121.223 0.022 0.000 2.228 214 L HA 0.091 4.428 4.340 -0.005 0.000 0.196 214 L C 1.126 178.008 176.870 0.020 0.000 1.162 214 L CA 0.695 55.542 54.840 0.011 0.000 0.801 214 L CB -0.478 41.579 42.059 -0.003 0.000 0.983 214 L HN 0.619 nan 8.230 nan 0.000 0.471 215 D N 0.295 120.712 120.400 0.027 0.000 2.121 215 D HA -0.015 4.622 4.640 -0.005 0.000 0.209 215 D C -1.502 174.822 176.300 0.039 0.000 0.981 215 D CA 0.568 54.587 54.000 0.031 0.000 0.875 215 D CB -1.250 39.570 40.800 0.034 0.000 1.016 215 D HN 0.179 nan 8.370 nan 0.000 0.452 216 P HA 0.054 nan 4.420 nan 0.000 0.240 216 P C -0.979 176.356 177.300 0.058 0.000 1.594 216 P CA 0.145 63.281 63.100 0.060 0.000 1.184 216 P CB -0.526 31.223 31.700 0.081 0.000 1.915 217 E N 2.689 122.913 120.200 0.039 0.000 2.652 217 E HA -0.067 4.280 4.350 -0.005 0.000 0.255 217 E C -0.274 176.345 176.600 0.031 0.000 0.952 217 E CA 0.762 57.179 56.400 0.029 0.000 0.947 217 E CB 0.177 29.885 29.700 0.013 0.000 0.912 217 E HN 0.280 nan 8.360 nan 0.000 0.489 218 E N 4.221 124.443 120.200 0.037 0.000 2.304 218 E HA 0.316 4.663 4.350 -0.005 0.000 0.277 218 E C -1.213 175.405 176.600 0.029 0.000 0.898 218 E CA -0.913 55.515 56.400 0.046 0.000 0.764 218 E CB 1.577 31.355 29.700 0.130 0.000 1.216 218 E HN 0.524 nan 8.360 nan 0.000 0.419 219 N N 2.056 120.724 118.700 -0.054 0.000 2.430 219 N HA 0.319 5.056 4.740 -0.005 0.000 0.290 219 N C -1.297 174.107 175.510 -0.177 0.000 1.063 219 N CA -0.423 52.596 53.050 -0.051 0.000 0.883 219 N CB 1.574 40.027 38.487 -0.056 0.000 1.465 219 N HN 0.397 nan 8.380 nan 0.000 0.493 220 H N 0.561 119.684 119.070 0.088 0.000 2.637 220 H HA 0.514 5.067 4.556 -0.005 0.000 0.363 220 H C -0.555 174.844 175.328 0.118 0.000 1.131 220 H CA -0.076 56.025 56.048 0.088 0.000 1.183 220 H CB 2.272 32.080 29.762 0.077 0.000 1.637 220 H HN 0.317 nan 8.280 nan 0.000 0.531 221 T N 1.770 116.458 114.554 0.223 0.000 2.937 221 T HA 0.516 4.863 4.350 -0.005 0.000 0.297 221 T C -0.383 174.431 174.700 0.190 0.000 0.991 221 T CA -0.654 61.550 62.100 0.173 0.000 0.990 221 T CB 1.475 70.406 68.868 0.104 0.000 0.991 221 T HN 0.689 nan 8.240 nan 0.000 0.440 222 A N 2.964 125.893 122.820 0.181 0.000 2.312 222 A HA 0.770 5.087 4.320 -0.005 0.000 0.328 222 A C 0.009 177.686 177.584 0.155 0.000 1.158 222 A CA -0.858 51.271 52.037 0.153 0.000 0.821 222 A CB 0.639 19.715 19.000 0.126 0.000 1.170 222 A HN 0.888 nan 8.150 nan 0.000 0.490 223 E N 1.674 121.935 120.200 0.101 0.000 2.166 223 E HA 0.582 4.929 4.350 -0.005 0.000 0.275 223 E C -1.734 174.836 176.600 -0.049 0.000 0.941 223 E CA -0.623 55.746 56.400 -0.052 0.000 0.784 223 E CB 1.047 30.710 29.700 -0.062 0.000 1.115 223 E HN 0.382 nan 8.360 nan 0.000 0.399 224 L N 3.681 124.858 121.223 -0.077 0.000 2.280 224 L HA 0.344 4.681 4.340 -0.005 0.000 0.287 224 L C -0.786 176.095 176.870 0.019 0.000 1.023 224 L CA -0.855 54.001 54.840 0.028 0.000 0.819 224 L CB 1.748 43.883 42.059 0.127 0.000 1.212 224 L HN 0.481 nan 8.230 nan 0.000 0.420 225 V N 4.609 124.533 119.914 0.016 0.000 2.370 225 V HA 0.330 4.447 4.120 -0.005 0.000 0.279 225 V C 0.400 176.510 176.094 0.027 0.000 1.029 225 V CA -0.660 61.650 62.300 0.016 0.000 0.870 225 V CB 1.571 33.395 31.823 0.000 0.000 0.984 225 V HN 0.437 nan 8.190 nan 0.000 0.451 226 I N 8.617 129.205 120.570 0.031 0.000 2.671 226 I HA 0.138 4.305 4.170 -0.005 0.000 0.285 226 I C -1.744 174.372 176.117 -0.002 0.000 1.148 226 I CA -1.650 59.640 61.300 -0.017 0.000 1.386 226 I CB 0.251 38.200 38.000 -0.085 0.000 1.406 226 I HN 0.398 nan 8.210 nan 0.000 0.540 227 P HA 0.155 nan 4.420 nan 0.000 0.277 227 P C -0.399 176.921 177.300 0.033 0.000 1.240 227 P CA -0.529 62.588 63.100 0.028 0.000 0.798 227 P CB 0.735 32.457 31.700 0.036 0.000 0.979 228 E N 1.249 121.465 120.200 0.026 0.000 2.341 228 E HA 0.139 4.486 4.350 -0.005 0.000 0.256 228 E C -0.181 176.438 176.600 0.033 0.000 1.125 228 E CA 0.483 56.899 56.400 0.027 0.000 0.939 228 E CB -0.279 29.433 29.700 0.019 0.000 0.991 228 E HN 0.329 nan 8.360 nan 0.000 0.458 229 L N 0.000 121.248 121.223 0.042 0.000 2.949 229 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 229 L CA 0.000 54.863 54.840 0.039 0.000 0.813 229 L CB 0.000 42.088 42.059 0.048 0.000 0.961 229 L HN 0.000 nan 8.230 nan 0.000 0.502