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 2wqu_1_F DATA FIRST_RESID 37 DATA SEQUENCE TITVPTPIKQ IFSDDAFAET IKDNLKKKSV TDAVTQNELN SIDQIIANNS DATA SEQUENCE DIKSVQGIQY LPNVTKLFLN GNKLTDIKPL ANLKNLGWLF LDENKVKDLS DATA SEQUENCE SLKDLKKLKS LSLEHNGISD INGLVHLPQL ESLYLGNNKI TDITVLSRLT DATA SEQUENCE KLDTLSLEDN QISDIVPLAG LTKLQNLYLS KNHISDLRAL AGLKNLDVLE DATA SEQUENCE LFSQECLNKP INHQSNLVVP NTVKNTDGSL VTPEIISDDG DYEKPNVKWH DATA SEQUENCE LPEFTNEVSF IFYQPVTIGK AKARFHGRVT QPLK 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 37 T HA 0.000 nan 4.350 nan 0.000 0.228 37 T C 0.000 174.852 174.700 0.253 0.000 1.109 37 T CA 0.000 62.234 62.100 0.223 0.000 1.349 37 T CB 0.000 68.930 68.868 0.104 0.000 0.612 38 I N 0.786 121.434 120.570 0.128 0.000 2.460 38 I HA 0.724 4.894 4.170 0.001 0.000 0.298 38 I C 1.061 177.178 176.117 0.001 0.000 0.989 38 I CA -0.687 60.608 61.300 -0.009 0.000 1.173 38 I CB 2.137 40.023 38.000 -0.189 0.000 1.338 38 I HN 0.740 nan 8.210 nan 0.000 0.456 39 T N 2.120 116.671 114.554 -0.006 0.000 3.022 39 T HA 0.280 4.631 4.350 0.001 0.000 0.250 39 T C 0.527 175.222 174.700 -0.009 0.000 1.060 39 T CA 0.416 62.516 62.100 0.001 0.000 1.013 39 T CB -0.191 68.681 68.868 0.007 0.000 0.982 39 T HN 0.701 nan 8.240 nan 0.000 0.508 40 V N -2.341 117.559 119.914 -0.023 0.000 3.130 40 V HA 0.742 4.862 4.120 0.001 0.000 0.310 40 V C -3.277 172.797 176.094 -0.034 0.000 1.158 40 V CA -3.173 59.113 62.300 -0.023 0.000 1.029 40 V CB 1.439 33.250 31.823 -0.021 0.000 1.057 40 V HN -0.177 nan 8.190 nan 0.000 0.436 41 P HA 0.303 nan 4.420 nan 0.000 0.268 41 P C -0.250 177.027 177.300 -0.037 0.000 1.282 41 P CA 0.500 63.584 63.100 -0.028 0.000 0.880 41 P CB -0.145 31.546 31.700 -0.016 0.000 0.971 42 T N 5.577 120.097 114.554 -0.057 0.000 2.875 42 T HA 0.410 4.761 4.350 0.001 0.000 0.284 42 T C -2.351 172.321 174.700 -0.046 0.000 0.995 42 T CA -1.911 60.148 62.100 -0.067 0.000 1.060 42 T CB 0.592 69.386 68.868 -0.123 0.000 0.967 42 T HN 0.123 nan 8.240 nan 0.000 0.476 43 P HA 0.220 nan 4.420 nan 0.000 0.269 43 P C 0.772 178.078 177.300 0.011 0.000 1.209 43 P CA -0.204 62.891 63.100 -0.007 0.000 0.776 43 P CB 0.466 32.164 31.700 -0.003 0.000 0.876 44 I N 1.584 122.185 120.570 0.052 0.000 2.226 44 I HA -0.279 3.891 4.170 0.001 0.000 0.245 44 I C 2.388 178.613 176.117 0.180 0.000 1.100 44 I CA 1.555 62.944 61.300 0.148 0.000 1.374 44 I CB -0.460 37.607 38.000 0.113 0.000 1.057 44 I HN 0.487 nan 8.210 nan 0.000 0.413 45 K N 0.996 121.455 120.400 0.098 0.000 2.107 45 K HA -0.289 4.031 4.320 0.001 0.000 0.211 45 K C 2.032 178.673 176.600 0.068 0.000 1.049 45 K CA 1.888 58.226 56.287 0.084 0.000 0.927 45 K CB -0.072 32.455 32.500 0.045 0.000 0.714 45 K HN 0.430 nan 8.250 nan 0.000 0.452 46 Q N -0.376 119.435 119.800 0.019 0.000 2.398 46 Q HA 0.063 4.404 4.340 0.001 0.000 0.204 46 Q C 1.956 177.899 176.000 -0.094 0.000 0.932 46 Q CA 0.540 56.328 55.803 -0.026 0.000 0.916 46 Q CB 0.297 29.009 28.738 -0.044 0.000 1.024 46 Q HN 0.420 nan 8.270 nan 0.000 0.504 47 I N -0.666 119.803 120.570 -0.169 0.000 2.494 47 I HA -0.051 4.119 4.170 0.001 0.000 0.250 47 I C 0.046 175.875 176.117 -0.480 0.000 1.112 47 I CA 0.611 61.629 61.300 -0.469 0.000 1.438 47 I CB 0.335 37.860 38.000 -0.792 0.000 1.111 47 I HN -0.021 nan 8.210 nan 0.000 0.431 48 F N 0.739 120.732 119.950 0.071 0.000 2.402 48 F HA 0.204 4.731 4.527 0.001 0.000 0.355 48 F C 1.446 177.320 175.800 0.123 0.000 1.123 48 F CA -0.678 57.416 58.000 0.156 0.000 1.021 48 F CB 1.288 40.397 39.000 0.182 0.000 1.160 48 F HN -0.138 nan 8.300 nan 0.000 0.451 49 S N -0.472 115.380 115.700 0.254 0.000 2.446 49 S HA -0.071 4.400 4.470 0.001 0.000 0.225 49 S C 0.413 175.108 174.600 0.158 0.000 1.016 49 S CA 0.172 58.467 58.200 0.158 0.000 0.943 49 S CB -0.200 63.063 63.200 0.105 0.000 0.786 49 S HN 0.566 nan 8.310 nan 0.000 0.508 50 D N 2.072 122.594 120.400 0.204 0.000 2.348 50 D HA 0.218 4.859 4.640 0.001 0.000 0.253 50 D C 0.572 176.976 176.300 0.174 0.000 1.161 50 D CA -0.142 53.959 54.000 0.169 0.000 0.876 50 D CB 1.166 42.066 40.800 0.168 0.000 1.160 50 D HN 0.048 nan 8.370 nan 0.000 0.459 51 D N 3.056 123.523 120.400 0.113 0.000 2.178 51 D HA -0.121 4.519 4.640 0.001 0.000 0.202 51 D C 1.660 178.005 176.300 0.075 0.000 0.974 51 D CA 1.429 55.479 54.000 0.084 0.000 0.841 51 D CB 0.161 40.995 40.800 0.056 0.000 0.953 51 D HN 0.429 nan 8.370 nan 0.000 0.478 52 A N -0.224 122.650 122.820 0.090 0.000 1.858 52 A HA -0.126 4.194 4.320 0.001 0.000 0.216 52 A C 2.180 179.832 177.584 0.114 0.000 1.190 52 A CA 1.162 53.250 52.037 0.085 0.000 0.617 52 A CB -1.250 17.801 19.000 0.086 0.000 0.827 52 A HN 0.342 nan 8.150 nan 0.000 0.443 53 F N 0.986 120.926 119.950 -0.017 0.000 2.171 53 F HA -0.070 4.457 4.527 0.001 0.000 0.300 53 F C 2.560 178.267 175.800 -0.155 0.000 1.090 53 F CA 0.761 58.722 58.000 -0.065 0.000 1.293 53 F CB -0.552 38.441 39.000 -0.012 0.000 1.013 53 F HN 0.253 nan 8.300 nan 0.000 0.486 54 A N -0.308 122.479 122.820 -0.054 0.000 1.908 54 A HA -0.244 4.076 4.320 0.001 0.000 0.218 54 A C 2.098 179.567 177.584 -0.192 0.000 1.181 54 A CA 1.900 53.851 52.037 -0.143 0.000 0.627 54 A CB -0.928 18.108 19.000 0.061 0.000 0.818 54 A HN 0.396 nan 8.150 nan 0.000 0.445 55 E N -0.517 119.620 120.200 -0.105 0.000 2.085 55 E HA -0.124 4.226 4.350 0.001 0.000 0.194 55 E C 2.123 178.631 176.600 -0.153 0.000 0.994 55 E CA 1.890 58.233 56.400 -0.095 0.000 0.801 55 E CB -0.450 29.225 29.700 -0.041 0.000 0.743 55 E HN 0.596 nan 8.360 nan 0.000 0.453 56 T N 0.857 115.287 114.554 -0.206 0.000 2.684 56 T HA -0.135 4.215 4.350 0.001 0.000 0.267 56 T C 1.703 176.188 174.700 -0.359 0.000 1.036 56 T CA 1.252 63.204 62.100 -0.246 0.000 1.148 56 T CB -0.127 68.596 68.868 -0.241 0.000 0.863 56 T HN 0.112 nan 8.240 nan 0.000 0.436 57 I N 1.321 121.538 120.570 -0.588 0.000 2.252 57 I HA -0.081 4.089 4.170 0.001 0.000 0.245 57 I C 2.462 178.402 176.117 -0.294 0.000 1.102 57 I CA 1.258 62.216 61.300 -0.570 0.000 1.385 57 I CB -1.013 36.406 38.000 -0.968 0.000 1.064 57 I HN 0.291 nan 8.210 nan 0.000 0.414 58 K N 1.093 121.354 120.400 -0.231 0.000 2.074 58 K HA -0.282 4.038 4.320 0.001 0.000 0.209 58 K C 1.793 178.333 176.600 -0.101 0.000 1.048 58 K CA 2.383 58.596 56.287 -0.124 0.000 0.926 58 K CB -0.115 32.331 32.500 -0.090 0.000 0.713 58 K HN 0.202 nan 8.250 nan 0.000 0.444 59 D N 0.208 120.541 120.400 -0.111 0.000 2.097 59 D HA -0.166 4.475 4.640 0.001 0.000 0.197 59 D C 1.913 178.166 176.300 -0.078 0.000 0.984 59 D CA 1.025 54.976 54.000 -0.081 0.000 0.826 59 D CB -0.188 40.567 40.800 -0.075 0.000 0.973 59 D HN 0.189 nan 8.370 nan 0.000 0.460 60 N N 0.088 118.726 118.700 -0.103 0.000 2.137 60 N HA -0.147 4.594 4.740 0.001 0.000 0.190 60 N C 1.381 176.853 175.510 -0.064 0.000 1.017 60 N CA 0.861 53.860 53.050 -0.085 0.000 0.859 60 N CB -0.105 38.315 38.487 -0.112 0.000 1.002 60 N HN 0.309 nan 8.380 nan 0.000 0.428 61 L N 0.092 121.274 121.223 -0.069 0.000 2.628 61 L HA 0.153 4.493 4.340 0.001 0.000 0.229 61 L C 0.211 177.060 176.870 -0.035 0.000 1.137 61 L CA -0.085 54.728 54.840 -0.044 0.000 0.909 61 L CB 0.180 42.214 42.059 -0.040 0.000 1.137 61 L HN -0.075 nan 8.230 nan 0.000 0.470 62 K N 0.611 120.987 120.400 -0.040 0.000 3.096 62 K HA -0.151 4.170 4.320 0.001 0.000 0.266 62 K C -0.361 176.223 176.600 -0.027 0.000 1.043 62 K CA 0.669 56.937 56.287 -0.031 0.000 0.758 62 K CB -1.051 31.435 32.500 -0.024 0.000 1.260 62 K HN 0.073 nan 8.250 nan 0.000 0.481 63 K N 0.319 120.700 120.400 -0.032 0.000 2.098 63 K HA 0.235 4.555 4.320 0.001 0.000 0.261 63 K C 0.969 177.555 176.600 -0.023 0.000 0.987 63 K CA -0.498 55.774 56.287 -0.025 0.000 0.916 63 K CB 0.874 33.358 32.500 -0.026 0.000 1.039 63 K HN 0.030 nan 8.250 nan 0.000 0.455 64 K N 0.174 120.563 120.400 -0.017 0.000 2.365 64 K HA 0.013 4.334 4.320 0.001 0.000 0.197 64 K C 0.640 177.232 176.600 -0.014 0.000 1.042 64 K CA 0.415 56.693 56.287 -0.015 0.000 0.987 64 K CB 0.378 32.871 32.500 -0.011 0.000 0.779 64 K HN 0.407 nan 8.250 nan 0.000 0.484 65 S N -1.136 114.556 115.700 -0.014 0.000 2.567 65 S HA 0.122 4.593 4.470 0.001 0.000 0.270 65 S C 0.458 175.052 174.600 -0.009 0.000 1.152 65 S CA -0.711 57.483 58.200 -0.011 0.000 0.835 65 S CB 1.568 64.765 63.200 -0.006 0.000 1.115 65 S HN -0.050 nan 8.310 nan 0.000 0.459 66 V N 1.072 120.983 119.914 -0.005 0.000 2.970 66 V HA 0.087 4.207 4.120 0.001 0.000 0.260 66 V C 1.915 178.019 176.094 0.016 0.000 1.100 66 V CA 1.998 64.300 62.300 0.004 0.000 1.122 66 V CB -1.554 30.275 31.823 0.010 0.000 0.721 66 V HN 1.017 nan 8.190 nan 0.000 0.483 67 T N -2.920 111.640 114.554 0.009 0.000 3.160 67 T HA 0.049 4.399 4.350 0.001 0.000 0.257 67 T C 0.384 175.087 174.700 0.005 0.000 1.147 67 T CA 0.058 62.163 62.100 0.009 0.000 1.064 67 T CB -0.735 68.136 68.868 0.005 0.000 0.949 67 T HN 0.502 nan 8.240 nan 0.000 0.526 68 D N 2.152 122.555 120.400 0.004 0.000 2.341 68 D HA 0.535 5.175 4.640 0.001 0.000 0.245 68 D C 0.179 176.481 176.300 0.003 0.000 1.106 68 D CA -0.155 53.845 54.000 0.001 0.000 0.905 68 D CB 1.340 42.138 40.800 -0.003 0.000 1.202 68 D HN 0.455 nan 8.370 nan 0.000 0.426 69 A N 1.232 124.051 122.820 -0.001 0.000 2.388 69 A HA 0.491 4.812 4.320 0.001 0.000 0.257 69 A C 0.028 177.612 177.584 -0.000 0.000 1.095 69 A CA -0.405 51.629 52.037 -0.005 0.000 0.791 69 A CB 0.394 19.389 19.000 -0.008 0.000 1.029 69 A HN 0.401 nan 8.150 nan 0.000 0.489 70 V N 0.145 120.058 119.914 -0.002 0.000 2.841 70 V HA 0.849 4.970 4.120 0.001 0.000 0.310 70 V C -0.012 176.078 176.094 -0.007 0.000 1.090 70 V CA -0.083 62.221 62.300 0.006 0.000 0.930 70 V CB 1.144 32.986 31.823 0.032 0.000 1.014 70 V HN 1.212 nan 8.190 nan 0.000 0.425 71 T N 0.196 114.751 114.554 0.002 0.000 2.862 71 T HA 0.409 4.759 4.350 0.001 0.000 0.276 71 T C 0.736 175.443 174.700 0.012 0.000 0.974 71 T CA 0.189 62.289 62.100 -0.000 0.000 0.966 71 T CB 1.587 70.459 68.868 0.006 0.000 1.072 71 T HN 0.791 nan 8.240 nan 0.000 0.538 72 Q N 0.513 120.323 119.800 0.016 0.000 2.119 72 Q HA -0.107 4.234 4.340 0.001 0.000 0.201 72 Q C 2.100 178.129 176.000 0.048 0.000 0.972 72 Q CA 1.792 57.620 55.803 0.043 0.000 0.847 72 Q CB -0.940 27.829 28.738 0.051 0.000 0.903 72 Q HN 0.789 nan 8.270 nan 0.000 0.433 73 N N 0.248 118.969 118.700 0.034 0.000 2.069 73 N HA -0.229 4.512 4.740 0.001 0.000 0.196 73 N C 1.302 176.833 175.510 0.035 0.000 1.024 73 N CA 2.095 55.164 53.050 0.032 0.000 0.869 73 N CB -0.064 38.437 38.487 0.022 0.000 1.035 73 N HN 0.441 nan 8.380 nan 0.000 0.434 74 E N -0.492 119.728 120.200 0.034 0.000 2.072 74 E HA -0.058 4.293 4.350 0.001 0.000 0.190 74 E C 2.008 178.640 176.600 0.052 0.000 0.982 74 E CA 0.721 57.142 56.400 0.035 0.000 0.803 74 E CB -0.092 29.625 29.700 0.028 0.000 0.755 74 E HN 0.399 nan 8.360 nan 0.000 0.453 75 L N 1.287 122.555 121.223 0.074 0.000 2.201 75 L HA -0.127 4.213 4.340 0.001 0.000 0.212 75 L C 1.733 178.666 176.870 0.104 0.000 1.105 75 L CA 0.517 55.425 54.840 0.113 0.000 0.775 75 L CB -0.412 41.742 42.059 0.159 0.000 0.913 75 L HN 0.109 nan 8.230 nan 0.000 0.440 76 N N -0.187 118.562 118.700 0.082 0.000 2.459 76 N HA -0.114 4.627 4.740 0.001 0.000 0.181 76 N C 1.936 177.482 175.510 0.060 0.000 1.046 76 N CA 1.321 54.414 53.050 0.072 0.000 0.904 76 N CB -0.082 38.441 38.487 0.059 0.000 0.964 76 N HN 0.344 nan 8.380 nan 0.000 0.444 77 S N -0.533 115.198 115.700 0.052 0.000 2.593 77 S HA 0.173 4.644 4.470 0.001 0.000 0.217 77 S C 0.663 175.288 174.600 0.042 0.000 0.966 77 S CA -0.292 57.932 58.200 0.041 0.000 0.914 77 S CB -0.215 63.002 63.200 0.029 0.000 0.776 77 S HN 0.113 nan 8.310 nan 0.000 0.523 78 I N 2.677 123.279 120.570 0.053 0.000 2.308 78 I HA 0.240 4.411 4.170 0.001 0.000 0.293 78 I C 0.763 176.921 176.117 0.068 0.000 1.078 78 I CA -0.226 61.105 61.300 0.052 0.000 1.292 78 I CB 1.103 39.136 38.000 0.055 0.000 1.423 78 I HN 0.120 nan 8.210 nan 0.000 0.493 79 D N 4.656 125.092 120.400 0.060 0.000 2.360 79 D HA 0.013 4.653 4.640 0.001 0.000 0.210 79 D C 0.316 176.670 176.300 0.090 0.000 1.047 79 D CA 0.525 54.571 54.000 0.077 0.000 0.854 79 D CB 0.573 41.410 40.800 0.063 0.000 0.936 79 D HN 0.571 nan 8.370 nan 0.000 0.514 80 Q N 0.265 120.109 119.800 0.074 0.000 2.313 80 Q HA 0.348 4.689 4.340 0.001 0.000 0.260 80 Q C -1.876 174.166 176.000 0.069 0.000 0.972 80 Q CA -0.546 55.301 55.803 0.073 0.000 0.886 80 Q CB 1.168 29.923 28.738 0.028 0.000 1.373 80 Q HN 0.069 nan 8.270 nan 0.000 0.416 81 I N 5.304 125.940 120.570 0.111 0.000 2.448 81 I HA 0.342 4.513 4.170 0.001 0.000 0.281 81 I C -0.645 175.563 176.117 0.150 0.000 1.027 81 I CA -0.786 60.582 61.300 0.112 0.000 1.111 81 I CB 1.331 39.428 38.000 0.162 0.000 1.236 81 I HN 0.525 nan 8.210 nan 0.000 0.452 82 I N 5.896 126.530 120.570 0.106 0.000 2.291 82 I HA 0.401 4.571 4.170 0.001 0.000 0.290 82 I C 0.736 176.938 176.117 0.142 0.000 1.050 82 I CA -0.200 61.189 61.300 0.149 0.000 1.245 82 I CB 0.847 38.867 38.000 0.034 0.000 1.405 82 I HN 0.654 nan 8.210 nan 0.000 0.478 83 A N 6.379 129.312 122.820 0.188 0.000 3.165 83 A HA 0.213 4.533 4.320 0.001 0.000 0.212 83 A C 0.296 177.940 177.584 0.099 0.000 0.935 83 A CA -0.724 51.391 52.037 0.130 0.000 1.100 83 A CB -0.133 18.953 19.000 0.142 0.000 1.260 83 A HN 0.699 nan 8.150 nan 0.000 0.532 84 N N -0.143 118.620 118.700 0.106 0.000 2.399 84 N HA 0.039 4.780 4.740 0.001 0.000 0.250 84 N C -0.193 175.323 175.510 0.011 0.000 1.272 84 N CA 0.255 53.299 53.050 -0.011 0.000 0.928 84 N CB 0.029 38.486 38.487 -0.050 0.000 1.158 84 N HN 0.172 nan 8.380 nan 0.000 0.463 85 N N -1.167 117.519 118.700 -0.024 0.000 2.702 85 N HA -0.168 4.572 4.740 0.001 0.000 0.255 85 N C -0.789 174.725 175.510 0.007 0.000 0.983 85 N CA 1.045 54.089 53.050 -0.010 0.000 0.768 85 N CB -1.262 37.222 38.487 -0.006 0.000 0.918 85 N HN 0.527 nan 8.380 nan 0.000 0.540 86 S N -0.729 114.980 115.700 0.015 0.000 2.650 86 S HA 0.122 4.593 4.470 0.001 0.000 0.240 86 S C 0.258 174.876 174.600 0.029 0.000 1.007 86 S CA -0.133 58.083 58.200 0.027 0.000 0.984 86 S CB 0.345 63.573 63.200 0.047 0.000 0.910 86 S HN 0.569 nan 8.310 nan 0.000 0.509 87 D N 1.203 121.613 120.400 0.017 0.000 2.870 87 D HA -0.168 4.472 4.640 0.001 0.000 0.228 87 D C -0.591 175.725 176.300 0.026 0.000 1.147 87 D CA 0.414 54.423 54.000 0.016 0.000 0.757 87 D CB -1.425 39.385 40.800 0.016 0.000 1.091 87 D HN 0.459 nan 8.370 nan 0.000 0.429 88 I N 0.561 121.148 120.570 0.028 0.000 2.379 88 I HA 0.097 4.267 4.170 0.001 0.000 0.290 88 I C 1.586 177.703 176.117 -0.001 0.000 1.063 88 I CA -0.146 61.175 61.300 0.035 0.000 1.351 88 I CB 1.114 39.144 38.000 0.049 0.000 1.410 88 I HN 0.010 nan 8.210 nan 0.000 0.505 89 K N 3.076 123.480 120.400 0.006 0.000 2.356 89 K HA 0.149 4.470 4.320 0.001 0.000 0.195 89 K C 0.454 177.039 176.600 -0.024 0.000 1.037 89 K CA 0.260 56.544 56.287 -0.005 0.000 1.014 89 K CB 0.450 32.956 32.500 0.010 0.000 0.815 89 K HN 0.566 nan 8.250 nan 0.000 0.507 90 S N -0.091 115.584 115.700 -0.042 0.000 2.537 90 S HA 0.208 4.679 4.470 0.001 0.000 0.271 90 S C -0.623 173.849 174.600 -0.214 0.000 1.148 90 S CA -0.910 57.241 58.200 -0.082 0.000 0.868 90 S CB 1.785 64.974 63.200 -0.018 0.000 1.115 90 S HN -0.013 nan 8.310 nan 0.000 0.461 91 V N 1.604 121.322 119.914 -0.326 0.000 2.993 91 V HA 0.522 4.643 4.120 0.001 0.000 0.377 91 V C 0.135 176.105 176.094 -0.206 0.000 1.318 91 V CA -0.360 61.524 62.300 -0.693 0.000 1.312 91 V CB -0.265 31.133 31.823 -0.708 0.000 1.342 91 V HN 0.727 nan 8.190 nan 0.000 0.544 92 Q N 1.693 121.496 119.800 0.005 0.000 2.311 92 Q HA 0.527 4.867 4.340 0.001 0.000 0.272 92 Q C 1.231 177.407 176.000 0.292 0.000 1.012 92 Q CA 1.679 57.552 55.803 0.117 0.000 0.891 92 Q CB 0.733 29.525 28.738 0.091 0.000 1.201 92 Q HN 1.064 nan 8.270 nan 0.000 0.391 93 G N 3.735 112.673 108.800 0.230 0.000 2.238 93 G HA2 -0.270 3.690 3.960 0.001 0.000 0.217 93 G HA3 -0.270 3.690 3.960 0.001 0.000 0.217 93 G C 0.686 175.834 174.900 0.413 0.000 0.996 93 G CA 0.117 45.320 45.100 0.172 0.000 0.632 93 G HN 0.678 nan 8.290 nan 0.000 0.503 94 I N 1.140 122.037 120.570 0.545 0.000 2.756 94 I HA -0.102 4.068 4.170 0.001 0.000 0.262 94 I C 2.487 178.757 176.117 0.256 0.000 1.225 94 I CA 1.821 63.438 61.300 0.528 0.000 1.472 94 I CB 0.053 38.282 38.000 0.382 0.000 1.094 94 I HN 0.347 nan 8.210 nan 0.000 0.454 95 Q N -0.113 119.737 119.800 0.083 0.000 2.181 95 Q HA -0.222 4.119 4.340 0.001 0.000 0.205 95 Q C 1.253 177.167 176.000 -0.145 0.000 0.980 95 Q CA 1.780 57.517 55.803 -0.108 0.000 0.862 95 Q CB -0.393 28.160 28.738 -0.307 0.000 0.905 95 Q HN 0.620 nan 8.270 nan 0.000 0.429 96 Y N -0.828 119.508 120.300 0.060 0.000 2.502 96 Y HA 0.098 4.648 4.550 0.001 0.000 0.295 96 Y C -0.158 175.804 175.900 0.103 0.000 1.193 96 Y CA -0.187 57.941 58.100 0.046 0.000 1.295 96 Y CB 0.451 38.895 38.460 -0.026 0.000 1.059 96 Y HN -0.003 nan 8.280 nan 0.000 0.514 97 L N 2.156 123.527 121.223 0.246 0.000 2.599 97 L HA 0.288 4.629 4.340 0.001 0.000 0.241 97 L C -1.660 175.294 176.870 0.140 0.000 1.207 97 L CA -1.886 53.079 54.840 0.209 0.000 0.987 97 L CB 0.700 42.910 42.059 0.251 0.000 1.318 97 L HN -0.114 nan 8.230 nan 0.000 0.458 98 P HA -0.039 nan 4.420 nan 0.000 0.226 98 P C 0.538 177.883 177.300 0.075 0.000 1.153 98 P CA 0.927 64.071 63.100 0.074 0.000 0.777 98 P CB 0.510 32.244 31.700 0.057 0.000 0.794 99 N N -0.428 118.323 118.700 0.085 0.000 2.280 99 N HA 0.017 4.758 4.740 0.001 0.000 0.192 99 N C 0.388 175.956 175.510 0.096 0.000 1.109 99 N CA -0.062 53.036 53.050 0.081 0.000 0.855 99 N CB 0.105 38.635 38.487 0.072 0.000 0.974 99 N HN 0.041 nan 8.380 nan 0.000 0.482 100 V N 2.294 122.274 119.914 0.111 0.000 2.599 100 V HA -0.003 4.118 4.120 0.001 0.000 0.300 100 V C 1.379 177.560 176.094 0.144 0.000 1.034 100 V CA 0.947 63.325 62.300 0.129 0.000 1.115 100 V CB 0.800 32.711 31.823 0.147 0.000 0.934 100 V HN 0.422 nan 8.190 nan 0.000 0.485 101 T N 3.291 117.951 114.554 0.176 0.000 2.990 101 T HA 0.330 4.681 4.350 0.001 0.000 0.249 101 T C 0.530 175.444 174.700 0.356 0.000 1.039 101 T CA -0.005 62.241 62.100 0.243 0.000 1.036 101 T CB 0.158 69.197 68.868 0.286 0.000 0.994 101 T HN 0.602 nan 8.240 nan 0.000 0.489 102 K N 0.902 121.481 120.400 0.298 0.000 2.324 102 K HA 0.688 5.009 4.320 0.001 0.000 0.253 102 K C -1.656 175.111 176.600 0.278 0.000 0.932 102 K CA -0.665 55.822 56.287 0.334 0.000 0.799 102 K CB 2.590 35.201 32.500 0.186 0.000 1.154 102 K HN 0.129 nan 8.250 nan 0.000 0.425 103 L N 3.660 125.089 121.223 0.343 0.000 2.446 103 L HA 0.379 4.719 4.340 0.001 0.000 0.268 103 L C -1.440 175.678 176.870 0.413 0.000 0.975 103 L CA -0.715 54.310 54.840 0.307 0.000 0.848 103 L CB 1.125 43.324 42.059 0.234 0.000 1.225 103 L HN 0.572 nan 8.230 nan 0.000 0.410 104 F N 5.433 125.486 119.950 0.173 0.000 2.293 104 F HA 0.449 4.977 4.527 0.001 0.000 0.370 104 F C -0.141 175.722 175.800 0.105 0.000 1.090 104 F CA -0.344 57.736 58.000 0.134 0.000 1.133 104 F CB 0.646 39.637 39.000 -0.015 0.000 1.360 104 F HN 0.293 nan 8.300 nan 0.000 0.489 105 L N 4.598 125.749 121.223 -0.121 0.000 3.218 105 L HA 0.276 4.616 4.340 0.001 0.000 0.279 105 L C -0.007 176.724 176.870 -0.232 0.000 1.287 105 L CA -0.469 54.299 54.840 -0.120 0.000 1.024 105 L CB -0.514 41.531 42.059 -0.024 0.000 1.409 105 L HN 0.376 nan 8.230 nan 0.000 0.580 106 N N 1.348 119.744 118.700 -0.507 0.000 2.454 106 N HA 0.189 4.930 4.740 0.001 0.000 0.254 106 N C 1.253 176.634 175.510 -0.215 0.000 1.228 106 N CA 1.150 53.968 53.050 -0.387 0.000 0.900 106 N CB 0.780 38.919 38.487 -0.581 0.000 1.089 106 N HN 0.382 nan 8.380 nan 0.000 0.449 107 G N 0.492 109.213 108.800 -0.133 0.000 2.221 107 G HA2 -0.274 3.687 3.960 0.001 0.000 0.265 107 G HA3 -0.274 3.687 3.960 0.001 0.000 0.265 107 G C 0.127 174.991 174.900 -0.059 0.000 1.041 107 G CA -0.080 44.968 45.100 -0.086 0.000 0.807 107 G HN 0.620 nan 8.290 nan 0.000 0.502 108 N N -0.641 118.026 118.700 -0.055 0.000 2.776 108 N HA 0.464 5.204 4.740 0.001 0.000 0.319 108 N C 0.536 176.030 175.510 -0.027 0.000 1.316 108 N CA -0.543 52.486 53.050 -0.034 0.000 0.890 108 N CB 0.585 39.051 38.487 -0.034 0.000 1.165 108 N HN 0.183 nan 8.380 nan 0.000 0.596 109 K N 0.858 121.246 120.400 -0.020 0.000 3.010 109 K HA 0.394 4.714 4.320 0.001 0.000 0.211 109 K C -0.536 176.052 176.600 -0.021 0.000 1.146 109 K CA -0.122 56.156 56.287 -0.015 0.000 1.070 109 K CB 0.089 32.585 32.500 -0.007 0.000 0.908 109 K HN 0.244 nan 8.250 nan 0.000 0.463 110 L N 1.097 122.302 121.223 -0.030 0.000 2.349 110 L HA 0.162 4.503 4.340 0.001 0.000 0.275 110 L C 1.226 178.081 176.870 -0.026 0.000 1.115 110 L CA 0.015 54.832 54.840 -0.038 0.000 0.820 110 L CB 1.079 43.106 42.059 -0.054 0.000 1.135 110 L HN 0.285 nan 8.230 nan 0.000 0.445 111 T N -3.047 111.493 114.554 -0.024 0.000 3.145 111 T HA 0.284 4.635 4.350 0.001 0.000 0.281 111 T C -0.326 174.363 174.700 -0.019 0.000 1.003 111 T CA -0.443 61.647 62.100 -0.017 0.000 0.901 111 T CB 0.012 68.874 68.868 -0.011 0.000 1.112 111 T HN 0.558 nan 8.240 nan 0.000 0.535 112 D N 0.731 121.115 120.400 -0.027 0.000 2.812 112 D HA 0.314 4.955 4.640 0.001 0.000 0.210 112 D C -0.387 175.891 176.300 -0.037 0.000 1.260 112 D CA -0.702 53.282 54.000 -0.027 0.000 0.817 112 D CB 1.281 42.066 40.800 -0.025 0.000 1.694 112 D HN 0.305 nan 8.370 nan 0.000 0.530 113 I N 0.208 120.759 120.570 -0.032 0.000 3.491 113 I HA 0.364 4.535 4.170 0.001 0.000 0.332 113 I C 0.931 177.030 176.117 -0.030 0.000 1.565 113 I CA -0.702 60.577 61.300 -0.035 0.000 1.050 113 I CB 0.597 38.581 38.000 -0.028 0.000 1.348 113 I HN 0.094 nan 8.210 nan 0.000 0.506 114 K N 1.813 122.195 120.400 -0.030 0.000 2.103 114 K HA -0.023 4.298 4.320 0.001 0.000 0.207 114 K C -0.664 175.918 176.600 -0.031 0.000 1.048 114 K CA 1.599 57.869 56.287 -0.030 0.000 0.930 114 K CB -1.046 31.438 32.500 -0.028 0.000 0.716 114 K HN 0.384 nan 8.250 nan 0.000 0.444 115 P HA -0.117 nan 4.420 nan 0.000 0.222 115 P C 0.874 178.167 177.300 -0.013 0.000 1.147 115 P CA 0.998 64.084 63.100 -0.024 0.000 0.790 115 P CB 0.047 31.739 31.700 -0.014 0.000 0.780 116 L N -1.596 119.620 121.223 -0.012 0.000 2.465 116 L HA -0.008 4.333 4.340 0.001 0.000 0.224 116 L C 2.312 179.178 176.870 -0.007 0.000 1.145 116 L CA 0.645 55.487 54.840 0.003 0.000 0.834 116 L CB -0.989 41.072 42.059 0.004 0.000 0.944 116 L HN -0.030 nan 8.230 nan 0.000 0.451 117 A N 0.728 123.535 122.820 -0.022 0.000 1.948 117 A HA -0.215 4.105 4.320 0.001 0.000 0.220 117 A C 1.755 179.322 177.584 -0.029 0.000 1.177 117 A CA 1.864 53.883 52.037 -0.031 0.000 0.636 117 A CB -0.374 18.602 19.000 -0.040 0.000 0.815 117 A HN 0.468 nan 8.150 nan 0.000 0.449 118 N N -0.318 118.365 118.700 -0.028 0.000 2.251 118 N HA 0.198 4.939 4.740 0.001 0.000 0.217 118 N C -0.423 175.082 175.510 -0.009 0.000 1.124 118 N CA 0.046 53.081 53.050 -0.026 0.000 0.843 118 N CB 0.370 38.831 38.487 -0.042 0.000 1.024 118 N HN 0.408 nan 8.380 nan 0.000 0.501 119 L N 1.458 122.684 121.223 0.005 0.000 2.399 119 L HA 0.190 4.530 4.340 0.001 0.000 0.257 119 L C 1.213 178.096 176.870 0.022 0.000 1.236 119 L CA -0.045 54.811 54.840 0.027 0.000 1.144 119 L CB 0.064 42.152 42.059 0.049 0.000 1.379 119 L HN -0.167 nan 8.230 nan 0.000 0.414 120 K N 0.236 120.644 120.400 0.014 0.000 2.283 120 K HA -0.074 4.247 4.320 0.001 0.000 0.202 120 K C 1.272 177.880 176.600 0.012 0.000 1.048 120 K CA 0.785 57.076 56.287 0.007 0.000 0.948 120 K CB 0.112 32.613 32.500 0.003 0.000 0.742 120 K HN 0.445 nan 8.250 nan 0.000 0.458 121 N N 0.670 119.388 118.700 0.030 0.000 2.398 121 N HA -0.013 4.727 4.740 0.001 0.000 0.188 121 N C -0.242 175.299 175.510 0.052 0.000 1.122 121 N CA 0.055 53.129 53.050 0.040 0.000 0.866 121 N CB 0.130 38.651 38.487 0.058 0.000 0.970 121 N HN 0.047 nan 8.380 nan 0.000 0.462 122 L N 0.881 122.133 121.223 0.049 0.000 2.534 122 L HA 0.147 4.487 4.340 0.001 0.000 0.271 122 L C 1.368 178.243 176.870 0.008 0.000 1.178 122 L CA 0.371 55.251 54.840 0.067 0.000 0.907 122 L CB 0.631 42.727 42.059 0.061 0.000 1.164 122 L HN 0.083 nan 8.230 nan 0.000 0.482 123 G N 4.698 113.511 108.800 0.022 0.000 2.747 123 G HA2 0.041 4.002 3.960 0.001 0.000 0.202 123 G HA3 0.041 4.002 3.960 0.001 0.000 0.202 123 G C -0.190 174.463 174.900 -0.411 0.000 1.090 123 G CA -0.211 44.732 45.100 -0.262 0.000 0.779 123 G HN 0.494 nan 8.290 nan 0.000 0.535 124 W N 0.142 121.498 121.300 0.094 0.000 2.683 124 W HA 0.695 5.355 4.660 0.001 0.000 0.329 124 W C -1.535 175.062 176.519 0.130 0.000 1.037 124 W CA -0.913 56.508 57.345 0.128 0.000 1.232 124 W CB 2.086 31.708 29.460 0.270 0.000 1.390 124 W HN -0.108 nan 8.180 nan 0.000 0.465 125 L N 4.437 125.762 121.223 0.169 0.000 2.491 125 L HA 0.550 4.891 4.340 0.001 0.000 0.267 125 L C -1.896 174.947 176.870 -0.046 0.000 0.971 125 L CA -0.573 54.343 54.840 0.127 0.000 0.857 125 L CB 0.801 42.887 42.059 0.046 0.000 1.226 125 L HN 0.148 nan 8.230 nan 0.000 0.408 126 F N 5.900 125.951 119.950 0.169 0.000 2.402 126 F HA 0.531 5.058 4.527 0.001 0.000 0.355 126 F C 0.441 176.204 175.800 -0.060 0.000 1.123 126 F CA -0.325 57.724 58.000 0.083 0.000 1.021 126 F CB 1.606 40.691 39.000 0.142 0.000 1.160 126 F HN 0.304 nan 8.300 nan 0.000 0.451 127 L N 2.799 124.066 121.223 0.073 0.000 3.347 127 L HA 0.265 4.606 4.340 0.001 0.000 0.306 127 L C -0.651 176.218 176.870 -0.001 0.000 1.301 127 L CA -0.342 54.501 54.840 0.005 0.000 0.985 127 L CB -0.027 42.035 42.059 0.006 0.000 1.400 127 L HN 0.446 nan 8.230 nan 0.000 0.601 128 D N 1.612 122.015 120.400 0.004 0.000 2.443 128 D HA 0.019 4.659 4.640 0.001 0.000 0.239 128 D C 0.672 176.963 176.300 -0.015 0.000 1.136 128 D CA 0.502 54.515 54.000 0.022 0.000 0.879 128 D CB 0.472 41.289 40.800 0.028 0.000 1.195 128 D HN 0.160 nan 8.370 nan 0.000 0.443 129 E N -0.352 119.869 120.200 0.034 0.000 2.476 129 E HA -0.230 4.121 4.350 0.001 0.000 0.251 129 E C -0.118 176.478 176.600 -0.006 0.000 1.130 129 E CA 0.340 56.746 56.400 0.011 0.000 0.736 129 E CB -1.040 28.623 29.700 -0.062 0.000 1.298 129 E HN 0.433 nan 8.360 nan 0.000 0.400 130 N N 0.265 118.966 118.700 0.002 0.000 2.776 130 N HA 0.325 5.066 4.740 0.001 0.000 0.319 130 N C 0.317 175.830 175.510 0.005 0.000 1.316 130 N CA -0.520 52.526 53.050 -0.007 0.000 0.890 130 N CB 0.651 39.126 38.487 -0.019 0.000 1.165 130 N HN -0.008 nan 8.380 nan 0.000 0.596 131 K N 0.790 121.190 120.400 -0.002 0.000 3.084 131 K HA 0.301 4.622 4.320 0.001 0.000 0.210 131 K C -0.855 175.743 176.600 -0.003 0.000 1.137 131 K CA -0.141 56.147 56.287 0.002 0.000 1.010 131 K CB 0.797 33.298 32.500 0.001 0.000 0.806 131 K HN 0.153 nan 8.250 nan 0.000 0.460 132 V N 2.045 121.956 119.914 -0.004 0.000 2.439 132 V HA 0.082 4.202 4.120 0.001 0.000 0.271 132 V C 0.906 176.998 176.094 -0.004 0.000 1.040 132 V CA 0.267 62.563 62.300 -0.007 0.000 1.002 132 V CB 0.773 32.590 31.823 -0.009 0.000 1.000 132 V HN 0.377 nan 8.190 nan 0.000 0.477 133 K N 1.866 122.263 120.400 -0.005 0.000 2.412 133 K HA 0.218 4.538 4.320 0.001 0.000 0.202 133 K C 0.018 176.616 176.600 -0.003 0.000 1.102 133 K CA -0.115 56.170 56.287 -0.003 0.000 1.027 133 K CB 0.708 33.206 32.500 -0.003 0.000 0.931 133 K HN 0.554 nan 8.250 nan 0.000 0.557 134 D N 0.931 121.328 120.400 -0.005 0.000 2.481 134 D HA 0.203 4.843 4.640 0.001 0.000 0.246 134 D C 0.372 176.670 176.300 -0.005 0.000 1.109 134 D CA -0.236 53.761 54.000 -0.004 0.000 0.845 134 D CB 1.633 42.430 40.800 -0.006 0.000 1.160 134 D HN -0.044 nan 8.370 nan 0.000 0.534 135 L N 1.752 122.976 121.223 0.002 0.000 2.585 135 L HA 0.038 4.378 4.340 0.001 0.000 0.226 135 L C 2.169 179.044 176.870 0.007 0.000 1.113 135 L CA -0.055 54.788 54.840 0.004 0.000 0.876 135 L CB 0.026 42.090 42.059 0.009 0.000 1.072 135 L HN 0.197 nan 8.230 nan 0.000 0.468 136 S N 0.277 115.980 115.700 0.005 0.000 2.380 136 S HA -0.232 4.239 4.470 0.001 0.000 0.229 136 S C 2.193 176.766 174.600 -0.045 0.000 1.043 136 S CA 1.882 60.072 58.200 -0.016 0.000 1.038 136 S CB -0.236 62.952 63.200 -0.020 0.000 0.872 136 S HN 0.408 nan 8.310 nan 0.000 0.456 137 S N 1.232 116.913 115.700 -0.033 0.000 2.440 137 S HA 0.013 4.484 4.470 0.001 0.000 0.240 137 S C 1.307 175.885 174.600 -0.037 0.000 1.014 137 S CA 0.781 58.959 58.200 -0.037 0.000 0.980 137 S CB -0.352 62.831 63.200 -0.028 0.000 0.775 137 S HN 0.438 nan 8.310 nan 0.000 0.499 138 L N 1.066 122.272 121.223 -0.028 0.000 2.627 138 L HA 0.158 4.499 4.340 0.001 0.000 0.232 138 L C 2.090 178.942 176.870 -0.030 0.000 1.150 138 L CA 0.112 54.938 54.840 -0.022 0.000 0.917 138 L CB -0.306 41.747 42.059 -0.010 0.000 1.104 138 L HN 0.230 nan 8.230 nan 0.000 0.445 139 K N 1.057 121.413 120.400 -0.074 0.000 2.020 139 K HA -0.200 4.120 4.320 0.001 0.000 0.212 139 K C 0.242 176.789 176.600 -0.090 0.000 1.050 139 K CA 1.795 57.991 56.287 -0.151 0.000 0.929 139 K CB 0.160 32.480 32.500 -0.301 0.000 0.714 139 K HN 0.236 nan 8.250 nan 0.000 0.443 140 D N 0.493 120.850 120.400 -0.073 0.000 2.722 140 D HA 0.156 4.797 4.640 0.001 0.000 0.239 140 D C -0.847 175.435 176.300 -0.029 0.000 1.249 140 D CA 0.069 54.041 54.000 -0.048 0.000 0.830 140 D CB 0.269 41.037 40.800 -0.052 0.000 1.025 140 D HN 0.128 nan 8.370 nan 0.000 0.486 141 L N 1.059 122.267 121.223 -0.024 0.000 2.475 141 L HA 0.261 4.602 4.340 0.001 0.000 0.253 141 L C 1.214 178.068 176.870 -0.027 0.000 1.137 141 L CA -0.370 54.456 54.840 -0.022 0.000 1.058 141 L CB 0.666 42.712 42.059 -0.021 0.000 1.382 141 L HN -0.246 nan 8.230 nan 0.000 0.416 142 K N 0.832 121.217 120.400 -0.025 0.000 2.459 142 K HA 0.035 4.355 4.320 0.001 0.000 0.193 142 K C 1.095 177.668 176.600 -0.044 0.000 1.030 142 K CA 0.586 56.856 56.287 -0.028 0.000 1.026 142 K CB 0.274 32.763 32.500 -0.018 0.000 0.809 142 K HN 0.420 nan 8.250 nan 0.000 0.504 143 K N 0.501 120.870 120.400 -0.052 0.000 2.372 143 K HA 0.105 4.425 4.320 0.001 0.000 0.200 143 K C 0.071 176.593 176.600 -0.131 0.000 1.022 143 K CA -0.318 55.922 56.287 -0.078 0.000 1.125 143 K CB 0.242 32.708 32.500 -0.055 0.000 0.855 143 K HN -0.098 nan 8.250 nan 0.000 0.524 144 L N 1.865 123.017 121.223 -0.117 0.000 2.433 144 L HA 0.023 4.363 4.340 0.001 0.000 0.275 144 L C 0.491 177.239 176.870 -0.203 0.000 1.128 144 L CA 0.816 55.562 54.840 -0.156 0.000 0.875 144 L CB 0.451 42.452 42.059 -0.097 0.000 1.171 144 L HN -0.093 nan 8.230 nan 0.000 0.463 145 K N 1.656 121.858 120.400 -0.331 0.000 2.374 145 K HA 0.298 4.619 4.320 0.001 0.000 0.202 145 K C -0.269 176.159 176.600 -0.287 0.000 1.040 145 K CA 0.010 56.108 56.287 -0.315 0.000 1.085 145 K CB 0.637 32.907 32.500 -0.384 0.000 0.873 145 K HN 0.525 nan 8.250 nan 0.000 0.539 146 S N 0.662 116.183 115.700 -0.299 0.000 2.592 146 S HA 0.523 4.994 4.470 0.001 0.000 0.275 146 S C -2.289 172.192 174.600 -0.197 0.000 1.169 146 S CA -0.752 57.340 58.200 -0.180 0.000 0.958 146 S CB 0.880 64.053 63.200 -0.044 0.000 1.095 146 S HN 0.090 nan 8.310 nan 0.000 0.471 147 L N 3.852 124.970 121.223 -0.175 0.000 2.470 147 L HA 0.765 5.106 4.340 0.001 0.000 0.268 147 L C -0.862 175.951 176.870 -0.095 0.000 0.964 147 L CA 0.113 54.849 54.840 -0.173 0.000 0.839 147 L CB 2.075 44.071 42.059 -0.104 0.000 1.276 147 L HN 0.555 nan 8.230 nan 0.000 0.403 148 S N 5.097 120.700 115.700 -0.163 0.000 2.596 148 S HA 0.674 5.144 4.470 0.001 0.000 0.318 148 S C -0.364 174.263 174.600 0.046 0.000 1.097 148 S CA -0.385 57.840 58.200 0.041 0.000 1.080 148 S CB 0.541 63.771 63.200 0.051 0.000 0.991 148 S HN 0.672 nan 8.310 nan 0.000 0.471 149 L N 4.258 125.524 121.223 0.072 0.000 3.186 149 L HA 0.364 4.705 4.340 0.001 0.000 0.292 149 L C 0.154 177.061 176.870 0.061 0.000 1.303 149 L CA -0.179 54.690 54.840 0.048 0.000 0.940 149 L CB 0.481 42.553 42.059 0.020 0.000 1.358 149 L HN 0.573 nan 8.230 nan 0.000 0.581 150 E N -0.040 120.219 120.200 0.099 0.000 2.383 150 E HA 0.122 4.472 4.350 0.001 0.000 0.264 150 E C -0.141 176.558 176.600 0.165 0.000 1.050 150 E CA -0.442 56.024 56.400 0.110 0.000 0.896 150 E CB 0.349 30.159 29.700 0.184 0.000 0.982 150 E HN 0.223 nan 8.360 nan 0.000 0.424 151 H N 1.584 120.658 119.070 0.006 0.000 2.692 151 H HA -0.155 4.401 4.556 0.001 0.000 0.316 151 H C 0.020 175.345 175.328 -0.004 0.000 1.176 151 H CA 0.296 56.343 56.048 -0.001 0.000 1.142 151 H CB -1.252 28.507 29.762 -0.005 0.000 1.475 151 H HN 0.588 nan 8.280 nan 0.000 0.423 152 N N -0.059 118.672 118.700 0.052 0.000 2.197 152 N HA 0.083 4.823 4.740 0.001 0.000 0.201 152 N C 1.477 176.995 175.510 0.013 0.000 1.148 152 N CA 0.735 53.804 53.050 0.032 0.000 0.883 152 N CB 1.070 39.569 38.487 0.021 0.000 1.012 152 N HN 0.620 nan 8.380 nan 0.000 0.507 153 G N 2.138 110.936 108.800 -0.002 0.000 2.198 153 G HA2 -0.263 3.698 3.960 0.001 0.000 0.257 153 G HA3 -0.263 3.698 3.960 0.001 0.000 0.257 153 G C 0.060 174.954 174.900 -0.010 0.000 1.042 153 G CA -0.034 45.061 45.100 -0.009 0.000 0.791 153 G HN 0.271 nan 8.290 nan 0.000 0.502 154 I N 0.780 121.342 120.570 -0.013 0.000 2.575 154 I HA 0.312 4.482 4.170 0.001 0.000 0.285 154 I C 1.607 177.716 176.117 -0.013 0.000 1.085 154 I CA 0.549 61.843 61.300 -0.011 0.000 1.403 154 I CB 1.424 39.417 38.000 -0.010 0.000 1.409 154 I HN 0.299 nan 8.210 nan 0.000 0.557 155 S N 1.657 117.352 115.700 -0.008 0.000 2.670 155 S HA 0.084 4.555 4.470 0.001 0.000 0.241 155 S C 0.248 174.845 174.600 -0.006 0.000 1.077 155 S CA -0.341 57.854 58.200 -0.007 0.000 0.899 155 S CB 0.210 63.408 63.200 -0.002 0.000 0.835 155 S HN 0.659 nan 8.310 nan 0.000 0.481 156 D N 2.244 122.641 120.400 -0.004 0.000 2.359 156 D HA 0.369 5.009 4.640 0.001 0.000 0.230 156 D C 0.412 176.710 176.300 -0.004 0.000 1.118 156 D CA -0.664 53.334 54.000 -0.003 0.000 0.844 156 D CB 0.873 41.673 40.800 -0.000 0.000 1.059 156 D HN 0.541 nan 8.370 nan 0.000 0.493 157 I N 0.558 121.124 120.570 -0.007 0.000 3.833 157 I HA 0.310 4.480 4.170 0.001 0.000 0.328 157 I C 0.568 176.679 176.117 -0.010 0.000 1.554 157 I CA -0.594 60.701 61.300 -0.009 0.000 1.116 157 I CB 0.180 38.170 38.000 -0.016 0.000 1.182 157 I HN 0.020 nan 8.210 nan 0.000 0.459 158 N N 2.641 121.337 118.700 -0.006 0.000 2.289 158 N HA -0.098 4.643 4.740 0.001 0.000 0.184 158 N C 1.910 177.420 175.510 -0.000 0.000 1.016 158 N CA 1.612 54.654 53.050 -0.012 0.000 0.872 158 N CB -0.141 38.343 38.487 -0.006 0.000 0.973 158 N HN 0.664 nan 8.380 nan 0.000 0.433 159 G N 1.210 110.033 108.800 0.037 0.000 2.470 159 G HA2 -0.154 3.807 3.960 0.001 0.000 0.220 159 G HA3 -0.154 3.807 3.960 0.001 0.000 0.220 159 G C 1.523 176.484 174.900 0.102 0.000 1.121 159 G CA 0.143 45.307 45.100 0.108 0.000 0.766 159 G HN 0.271 nan 8.290 nan 0.000 0.553 160 L N 0.404 121.639 121.223 0.020 0.000 2.450 160 L HA -0.018 4.322 4.340 0.001 0.000 0.224 160 L C 2.688 179.531 176.870 -0.045 0.000 1.149 160 L CA -0.027 54.809 54.840 -0.006 0.000 0.816 160 L CB -0.316 41.727 42.059 -0.026 0.000 0.932 160 L HN 0.155 nan 8.230 nan 0.000 0.449 161 V N -0.161 119.684 119.914 -0.114 0.000 2.720 161 V HA -0.292 3.828 4.120 0.001 0.000 0.256 161 V C 1.838 177.765 176.094 -0.278 0.000 1.082 161 V CA 1.844 64.009 62.300 -0.225 0.000 1.101 161 V CB -0.543 31.083 31.823 -0.328 0.000 0.693 161 V HN 0.568 nan 8.190 nan 0.000 0.479 162 H N -0.730 118.322 119.070 -0.030 0.000 2.539 162 H HA 0.330 4.887 4.556 0.001 0.000 0.267 162 H C 0.474 175.780 175.328 -0.036 0.000 0.982 162 H CA 0.239 56.269 56.048 -0.030 0.000 1.146 162 H CB 0.065 29.811 29.762 -0.027 0.000 1.382 162 H HN 0.342 nan 8.280 nan 0.000 0.577 163 L N 1.916 123.157 121.223 0.029 0.000 2.784 163 L HA 0.236 4.576 4.340 0.001 0.000 0.241 163 L C -1.780 175.068 176.870 -0.035 0.000 1.352 163 L CA -1.126 53.711 54.840 -0.005 0.000 0.911 163 L CB 1.230 43.280 42.059 -0.015 0.000 1.227 163 L HN 0.058 nan 8.230 nan 0.000 0.501 164 P HA -0.150 nan 4.420 nan 0.000 0.233 164 P C 1.125 178.396 177.300 -0.048 0.000 1.167 164 P CA 0.750 63.822 63.100 -0.046 0.000 0.770 164 P CB 0.298 31.973 31.700 -0.042 0.000 0.837 165 Q N 0.028 119.798 119.800 -0.049 0.000 2.472 165 Q HA 0.009 4.350 4.340 0.001 0.000 0.208 165 Q C 0.799 176.754 176.000 -0.075 0.000 0.958 165 Q CA 0.165 55.933 55.803 -0.058 0.000 0.932 165 Q CB -1.104 27.599 28.738 -0.058 0.000 1.007 165 Q HN 0.299 nan 8.270 nan 0.000 0.508 166 L N 2.075 123.250 121.223 -0.080 0.000 2.559 166 L HA -0.054 4.287 4.340 0.001 0.000 0.282 166 L C 1.299 178.114 176.870 -0.092 0.000 1.232 166 L CA 0.462 55.243 54.840 -0.098 0.000 0.885 166 L CB 0.369 42.370 42.059 -0.096 0.000 1.131 166 L HN 0.218 nan 8.230 nan 0.000 0.498 167 E N 0.599 120.739 120.200 -0.100 0.000 2.330 167 E HA 0.109 4.459 4.350 0.001 0.000 0.200 167 E C -0.089 176.462 176.600 -0.081 0.000 0.922 167 E CA 0.113 56.469 56.400 -0.074 0.000 0.935 167 E CB 0.789 30.457 29.700 -0.054 0.000 0.917 167 E HN 0.517 nan 8.360 nan 0.000 0.491 168 S N 0.815 116.447 115.700 -0.112 0.000 2.557 168 S HA 0.516 4.987 4.470 0.001 0.000 0.291 168 S C -1.549 172.872 174.600 -0.299 0.000 1.116 168 S CA -0.625 57.457 58.200 -0.197 0.000 0.992 168 S CB 1.725 64.886 63.200 -0.064 0.000 1.028 168 S HN 0.069 nan 8.310 nan 0.000 0.484 169 L N 4.202 125.141 121.223 -0.474 0.000 2.482 169 L HA 0.572 4.912 4.340 0.001 0.000 0.269 169 L C -2.230 174.348 176.870 -0.487 0.000 0.967 169 L CA -0.315 54.308 54.840 -0.360 0.000 0.851 169 L CB 0.909 42.854 42.059 -0.189 0.000 1.242 169 L HN 0.654 nan 8.230 nan 0.000 0.404 170 Y N 6.025 126.315 120.300 -0.016 0.000 2.356 170 Y HA 0.548 5.099 4.550 0.001 0.000 0.334 170 Y C 0.381 176.275 175.900 -0.010 0.000 0.958 170 Y CA -0.605 57.496 58.100 0.003 0.000 1.196 170 Y CB 1.428 39.904 38.460 0.026 0.000 1.137 170 Y HN 0.466 nan 8.280 nan 0.000 0.485 171 L N 3.251 124.530 121.223 0.093 0.000 3.289 171 L HA 0.392 4.733 4.340 0.001 0.000 0.291 171 L C 0.979 177.856 176.870 0.011 0.000 1.279 171 L CA -0.319 54.543 54.840 0.037 0.000 1.025 171 L CB 0.474 42.533 42.059 -0.001 0.000 1.413 171 L HN 0.800 nan 8.230 nan 0.000 0.593 172 G N -0.956 107.862 108.800 0.031 0.000 2.503 172 G HA2 0.233 4.193 3.960 0.001 0.000 0.257 172 G HA3 0.233 4.193 3.960 0.001 0.000 0.257 172 G C 0.103 174.926 174.900 -0.129 0.000 1.214 172 G CA -0.125 44.960 45.100 -0.025 0.000 0.839 172 G HN 0.516 nan 8.290 nan 0.000 0.559 173 N N 0.391 118.974 118.700 -0.196 0.000 2.681 173 N HA -0.162 4.579 4.740 0.001 0.000 0.259 173 N C -0.199 175.128 175.510 -0.305 0.000 1.066 173 N CA 1.050 53.879 53.050 -0.368 0.000 0.717 173 N CB -0.758 37.183 38.487 -0.910 0.000 0.885 173 N HN 0.586 nan 8.380 nan 0.000 0.547 174 N N -0.007 118.596 118.700 -0.162 0.000 3.439 174 N HA 0.390 5.130 4.740 0.001 0.000 0.343 174 N C -0.391 175.076 175.510 -0.072 0.000 1.597 174 N CA -0.602 52.387 53.050 -0.101 0.000 0.733 174 N CB 0.781 39.227 38.487 -0.067 0.000 1.973 174 N HN 0.078 nan 8.380 nan 0.000 0.646 175 K N 0.945 121.318 120.400 -0.044 0.000 3.167 175 K HA 0.484 4.805 4.320 0.001 0.000 0.208 175 K C -0.535 176.054 176.600 -0.019 0.000 1.159 175 K CA -0.079 56.192 56.287 -0.027 0.000 1.018 175 K CB 0.178 32.670 32.500 -0.013 0.000 0.927 175 K HN 0.362 nan 8.250 nan 0.000 0.476 176 I N 0.728 121.281 120.570 -0.029 0.000 2.371 176 I HA 0.034 4.205 4.170 0.001 0.000 0.290 176 I C 0.982 177.091 176.117 -0.013 0.000 1.028 176 I CA 0.088 61.376 61.300 -0.021 0.000 1.345 176 I CB 1.523 39.506 38.000 -0.028 0.000 1.407 176 I HN 0.225 nan 8.210 nan 0.000 0.501 177 T N 1.998 116.553 114.554 0.002 0.000 3.087 177 T HA 0.016 4.366 4.350 0.001 0.000 0.237 177 T C 0.282 174.986 174.700 0.008 0.000 0.990 177 T CA 0.253 62.364 62.100 0.018 0.000 1.160 177 T CB 0.040 68.927 68.868 0.031 0.000 0.923 177 T HN 0.515 nan 8.240 nan 0.000 0.442 178 D N 1.994 122.394 120.400 0.001 0.000 2.347 178 D HA 0.220 4.861 4.640 0.001 0.000 0.235 178 D C 0.561 176.853 176.300 -0.013 0.000 1.149 178 D CA -0.596 53.401 54.000 -0.005 0.000 0.850 178 D CB 0.445 41.242 40.800 -0.005 0.000 1.061 178 D HN 0.439 nan 8.370 nan 0.000 0.487 179 I N 0.541 121.101 120.570 -0.017 0.000 3.914 179 I HA 0.155 4.325 4.170 0.001 0.000 0.333 179 I C 1.139 177.239 176.117 -0.029 0.000 1.449 179 I CA -0.473 60.812 61.300 -0.025 0.000 1.135 179 I CB 0.199 38.182 38.000 -0.027 0.000 1.073 179 I HN 0.049 nan 8.210 nan 0.000 0.401 180 T N 1.444 115.982 114.554 -0.026 0.000 2.620 180 T HA -0.271 4.080 4.350 0.001 0.000 0.267 180 T C 1.949 176.626 174.700 -0.038 0.000 1.044 180 T CA 2.369 64.452 62.100 -0.030 0.000 1.161 180 T CB -0.397 68.455 68.868 -0.027 0.000 0.862 180 T HN 0.399 nan 8.240 nan 0.000 0.438 181 V N 1.381 121.269 119.914 -0.042 0.000 2.660 181 V HA -0.117 4.003 4.120 0.001 0.000 0.257 181 V C 2.116 178.177 176.094 -0.056 0.000 1.088 181 V CA 1.439 63.706 62.300 -0.055 0.000 1.106 181 V CB -0.640 31.148 31.823 -0.059 0.000 0.686 181 V HN 0.521 nan 8.190 nan 0.000 0.481 182 L N 0.653 121.847 121.223 -0.048 0.000 2.362 182 L HA -0.089 4.252 4.340 0.001 0.000 0.219 182 L C 2.585 179.425 176.870 -0.050 0.000 1.134 182 L CA 1.473 56.283 54.840 -0.050 0.000 0.807 182 L CB -0.657 41.374 42.059 -0.047 0.000 0.927 182 L HN 0.618 nan 8.230 nan 0.000 0.447 183 S N -0.774 114.898 115.700 -0.047 0.000 2.474 183 S HA -0.091 4.379 4.470 0.001 0.000 0.235 183 S C 1.960 176.532 174.600 -0.046 0.000 0.997 183 S CA 0.319 58.493 58.200 -0.044 0.000 0.949 183 S CB -0.190 62.986 63.200 -0.040 0.000 0.766 183 S HN 0.366 nan 8.310 nan 0.000 0.517 184 R N 0.277 120.746 120.500 -0.053 0.000 2.236 184 R HA 0.251 4.591 4.340 0.001 0.000 0.208 184 R C -0.120 176.148 176.300 -0.053 0.000 1.036 184 R CA 0.198 56.265 56.100 -0.055 0.000 1.001 184 R CB -0.774 29.485 30.300 -0.070 0.000 0.896 184 R HN 0.371 nan 8.270 nan 0.000 0.464 185 L N 1.780 122.971 121.223 -0.054 0.000 2.423 185 L HA 0.103 4.443 4.340 0.001 0.000 0.249 185 L C 1.129 177.969 176.870 -0.050 0.000 1.276 185 L CA 0.585 55.392 54.840 -0.055 0.000 1.199 185 L CB 0.106 42.129 42.059 -0.060 0.000 1.407 185 L HN -0.041 nan 8.230 nan 0.000 0.410 186 T N -0.929 113.599 114.554 -0.045 0.000 3.035 186 T HA -0.050 4.301 4.350 0.001 0.000 0.268 186 T C 1.639 176.316 174.700 -0.038 0.000 1.109 186 T CA 0.944 63.021 62.100 -0.039 0.000 1.119 186 T CB 0.059 68.906 68.868 -0.034 0.000 0.900 186 T HN 0.289 nan 8.240 nan 0.000 0.503 187 K N 0.896 121.271 120.400 -0.042 0.000 2.404 187 K HA 0.264 4.584 4.320 0.001 0.000 0.194 187 K C 0.465 177.038 176.600 -0.044 0.000 1.023 187 K CA -0.031 56.232 56.287 -0.040 0.000 1.094 187 K CB -0.014 32.460 32.500 -0.044 0.000 0.841 187 K HN 0.381 nan 8.250 nan 0.000 0.523 188 L N 2.611 123.804 121.223 -0.050 0.000 2.410 188 L HA -0.023 4.317 4.340 0.001 0.000 0.273 188 L C 0.815 177.659 176.870 -0.044 0.000 1.144 188 L CA 0.032 54.837 54.840 -0.058 0.000 0.863 188 L CB 0.540 42.556 42.059 -0.070 0.000 1.140 188 L HN 0.190 nan 8.230 nan 0.000 0.463 189 D N -1.110 119.268 120.400 -0.036 0.000 2.441 189 D HA 0.050 4.690 4.640 0.001 0.000 0.210 189 D C -0.113 176.180 176.300 -0.012 0.000 1.102 189 D CA -0.046 53.943 54.000 -0.018 0.000 0.840 189 D CB 0.646 41.447 40.800 0.002 0.000 0.990 189 D HN 0.320 nan 8.370 nan 0.000 0.505 190 T N 0.564 115.097 114.554 -0.036 0.000 2.991 190 T HA 0.526 4.877 4.350 0.001 0.000 0.303 190 T C -1.690 172.938 174.700 -0.120 0.000 1.015 190 T CA -0.655 61.427 62.100 -0.030 0.000 1.007 190 T CB 1.982 70.853 68.868 0.004 0.000 1.034 190 T HN 0.080 nan 8.240 nan 0.000 0.446 191 L N 2.536 123.731 121.223 -0.047 0.000 2.470 191 L HA 0.788 5.129 4.340 0.001 0.000 0.268 191 L C -0.805 176.115 176.870 0.083 0.000 0.964 191 L CA -0.269 54.530 54.840 -0.069 0.000 0.839 191 L CB 2.253 44.278 42.059 -0.058 0.000 1.276 191 L HN 0.612 nan 8.230 nan 0.000 0.403 192 S N 5.100 120.835 115.700 0.059 0.000 2.449 192 S HA 0.707 5.178 4.470 0.001 0.000 0.310 192 S C -0.125 174.521 174.600 0.076 0.000 1.096 192 S CA -0.439 57.864 58.200 0.171 0.000 1.095 192 S CB 0.569 63.882 63.200 0.188 0.000 1.007 192 S HN 0.711 nan 8.310 nan 0.000 0.474 193 L N 4.282 125.543 121.223 0.064 0.000 3.366 193 L HA 0.304 4.644 4.340 0.001 0.000 0.304 193 L C 0.538 177.397 176.870 -0.019 0.000 1.292 193 L CA -0.376 54.467 54.840 0.005 0.000 1.012 193 L CB 0.272 42.322 42.059 -0.016 0.000 1.414 193 L HN 0.715 nan 8.230 nan 0.000 0.603 194 E N -0.748 119.452 120.200 0.001 0.000 2.415 194 E HA -0.052 4.298 4.350 0.001 0.000 0.262 194 E C -0.427 176.125 176.600 -0.080 0.000 1.038 194 E CA -0.397 55.975 56.400 -0.047 0.000 0.921 194 E CB 0.452 30.138 29.700 -0.022 0.000 0.950 194 E HN 0.052 nan 8.360 nan 0.000 0.438 195 D N 1.366 121.700 120.400 -0.110 0.000 2.705 195 D HA -0.149 4.491 4.640 0.001 0.000 0.240 195 D C -0.857 175.368 176.300 -0.125 0.000 1.137 195 D CA 0.674 54.605 54.000 -0.114 0.000 0.677 195 D CB -0.869 39.873 40.800 -0.096 0.000 1.049 195 D HN 0.553 nan 8.370 nan 0.000 0.427 196 N N -0.362 118.253 118.700 -0.142 0.000 3.255 196 N HA 0.343 5.083 4.740 0.001 0.000 0.359 196 N C 0.220 175.607 175.510 -0.204 0.000 1.463 196 N CA -0.369 52.602 53.050 -0.132 0.000 0.695 196 N CB 0.557 38.986 38.487 -0.096 0.000 1.581 196 N HN 0.020 nan 8.380 nan 0.000 0.622 197 Q N 0.702 120.409 119.800 -0.155 0.000 2.217 197 Q HA 0.452 4.792 4.340 0.001 0.000 0.340 197 Q C -0.771 175.217 176.000 -0.020 0.000 0.893 197 Q CA -0.089 55.613 55.803 -0.168 0.000 1.142 197 Q CB 0.532 29.311 28.738 0.068 0.000 1.288 197 Q HN 0.403 nan 8.270 nan 0.000 0.426 198 I N 1.018 121.531 120.570 -0.095 0.000 2.371 198 I HA 0.050 4.220 4.170 0.001 0.000 0.290 198 I C 1.115 177.262 176.117 0.050 0.000 1.028 198 I CA 0.133 61.428 61.300 -0.009 0.000 1.345 198 I CB 1.417 39.396 38.000 -0.035 0.000 1.407 198 I HN 0.235 nan 8.210 nan 0.000 0.501 199 S N 1.810 117.568 115.700 0.097 0.000 2.549 199 S HA 0.118 4.589 4.470 0.001 0.000 0.225 199 S C 0.195 174.828 174.600 0.054 0.000 1.039 199 S CA -0.349 57.916 58.200 0.109 0.000 0.942 199 S CB 0.164 63.438 63.200 0.124 0.000 0.881 199 S HN 0.656 nan 8.310 nan 0.000 0.503 200 D N 1.898 122.316 120.400 0.030 0.000 2.440 200 D HA 0.399 5.039 4.640 0.001 0.000 0.239 200 D C 0.408 176.704 176.300 -0.008 0.000 1.084 200 D CA -0.765 53.241 54.000 0.009 0.000 0.843 200 D CB 1.000 41.805 40.800 0.008 0.000 1.097 200 D HN 0.432 nan 8.370 nan 0.000 0.531 201 I N 0.989 121.547 120.570 -0.021 0.000 3.974 201 I HA 0.190 4.361 4.170 0.001 0.000 0.334 201 I C 0.926 177.020 176.117 -0.039 0.000 1.437 201 I CA -0.444 60.834 61.300 -0.035 0.000 1.113 201 I CB 0.562 38.531 38.000 -0.052 0.000 1.063 201 I HN 0.088 nan 8.210 nan 0.000 0.400 202 V N 2.351 122.246 119.914 -0.031 0.000 2.392 202 V HA -0.122 3.999 4.120 0.001 0.000 0.249 202 V C 0.010 176.085 176.094 -0.033 0.000 1.059 202 V CA 2.168 64.450 62.300 -0.031 0.000 1.051 202 V CB -1.726 30.082 31.823 -0.024 0.000 0.658 202 V HN 0.415 nan 8.190 nan 0.000 0.455 203 P HA -0.128 nan 4.420 nan 0.000 0.221 203 P C 1.586 178.863 177.300 -0.038 0.000 1.145 203 P CA 1.264 64.344 63.100 -0.034 0.000 0.795 203 P CB -0.093 31.587 31.700 -0.033 0.000 0.775 204 L N -2.050 119.148 121.223 -0.042 0.000 2.492 204 L HA 0.043 4.384 4.340 0.001 0.000 0.223 204 L C 2.353 179.196 176.870 -0.045 0.000 1.132 204 L CA 0.524 55.336 54.840 -0.046 0.000 0.850 204 L CB -0.991 41.037 42.059 -0.052 0.000 0.966 204 L HN -0.058 nan 8.230 nan 0.000 0.454 205 A N 1.004 123.798 122.820 -0.042 0.000 1.915 205 A HA -0.211 4.109 4.320 0.001 0.000 0.220 205 A C 2.019 179.581 177.584 -0.037 0.000 1.198 205 A CA 2.091 54.104 52.037 -0.040 0.000 0.647 205 A CB -1.004 17.975 19.000 -0.035 0.000 0.825 205 A HN 0.449 nan 8.150 nan 0.000 0.456 206 G N -1.271 107.508 108.800 -0.035 0.000 3.707 206 G HA2 0.461 4.421 3.960 0.001 0.000 0.286 206 G HA3 0.461 4.421 3.960 0.001 0.000 0.286 206 G C 0.191 175.071 174.900 -0.033 0.000 1.112 206 G CA -0.378 44.703 45.100 -0.032 0.000 0.861 206 G HN 0.331 nan 8.290 nan 0.000 0.534 207 L N 2.377 123.578 121.223 -0.037 0.000 2.719 207 L HA 0.138 4.479 4.340 0.001 0.000 0.236 207 L C 2.071 178.919 176.870 -0.037 0.000 1.285 207 L CA -0.224 54.593 54.840 -0.039 0.000 1.222 207 L CB 0.003 42.036 42.059 -0.044 0.000 1.493 207 L HN 0.288 nan 8.230 nan 0.000 0.415 208 T N -3.920 110.614 114.554 -0.032 0.000 3.007 208 T HA -0.121 4.230 4.350 0.001 0.000 0.270 208 T C 1.571 176.255 174.700 -0.026 0.000 1.107 208 T CA 0.669 62.752 62.100 -0.029 0.000 1.118 208 T CB -0.041 68.812 68.868 -0.024 0.000 0.889 208 T HN 0.333 nan 8.240 nan 0.000 0.506 209 K N 0.695 121.079 120.400 -0.026 0.000 2.432 209 K HA 0.202 4.523 4.320 0.001 0.000 0.196 209 K C 0.644 177.230 176.600 -0.024 0.000 1.038 209 K CA -0.003 56.271 56.287 -0.022 0.000 0.986 209 K CB -0.326 32.161 32.500 -0.022 0.000 0.782 209 K HN 0.443 nan 8.250 nan 0.000 0.485 210 L N 1.965 123.169 121.223 -0.032 0.000 2.601 210 L HA -0.124 4.216 4.340 0.001 0.000 0.277 210 L C 1.510 178.361 176.870 -0.032 0.000 1.219 210 L CA 0.470 55.288 54.840 -0.036 0.000 0.915 210 L CB 0.312 42.342 42.059 -0.047 0.000 1.160 210 L HN 0.197 nan 8.230 nan 0.000 0.494 211 Q N 1.788 121.574 119.800 -0.024 0.000 2.402 211 Q HA 0.197 4.538 4.340 0.001 0.000 0.231 211 Q C -0.323 175.654 176.000 -0.038 0.000 0.888 211 Q CA 0.332 56.123 55.803 -0.019 0.000 0.938 211 Q CB 0.782 29.523 28.738 0.004 0.000 1.086 211 Q HN 0.629 nan 8.270 nan 0.000 0.543 212 N N 0.748 119.421 118.700 -0.044 0.000 2.430 212 N HA 0.377 5.117 4.740 0.001 0.000 0.290 212 N C -1.858 173.556 175.510 -0.160 0.000 1.063 212 N CA -0.335 52.651 53.050 -0.107 0.000 0.883 212 N CB 2.679 41.192 38.487 0.044 0.000 1.465 212 N HN -0.046 nan 8.380 nan 0.000 0.493 213 L N 2.787 123.801 121.223 -0.348 0.000 2.491 213 L HA 0.458 4.798 4.340 0.001 0.000 0.267 213 L C -1.920 174.733 176.870 -0.362 0.000 0.971 213 L CA -0.533 54.167 54.840 -0.232 0.000 0.857 213 L CB 0.829 42.803 42.059 -0.143 0.000 1.226 213 L HN 0.378 nan 8.230 nan 0.000 0.408 214 Y N 6.034 126.330 120.300 -0.006 0.000 2.369 214 Y HA 0.511 5.062 4.550 0.001 0.000 0.337 214 Y C 0.555 176.419 175.900 -0.060 0.000 0.961 214 Y CA -0.488 57.603 58.100 -0.014 0.000 1.186 214 Y CB 1.389 39.865 38.460 0.026 0.000 1.139 214 Y HN 0.514 nan 8.280 nan 0.000 0.494 215 L N 2.157 123.378 121.223 -0.004 0.000 3.135 215 L HA 0.174 4.514 4.340 0.001 0.000 0.279 215 L C 0.485 177.274 176.870 -0.135 0.000 1.200 215 L CA -0.192 54.612 54.840 -0.060 0.000 1.016 215 L CB 0.388 42.407 42.059 -0.066 0.000 1.391 215 L HN 0.579 nan 8.230 nan 0.000 0.588 216 S N 0.283 115.829 115.700 -0.256 0.000 2.579 216 S HA 0.182 4.652 4.470 0.001 0.000 0.275 216 S C 0.449 174.850 174.600 -0.332 0.000 1.345 216 S CA -0.339 57.555 58.200 -0.510 0.000 1.031 216 S CB 0.690 63.096 63.200 -1.323 0.000 0.892 216 S HN 0.328 nan 8.310 nan 0.000 0.529 217 K N 1.063 121.293 120.400 -0.283 0.000 3.372 217 K HA -0.151 4.170 4.320 0.001 0.000 0.272 217 K C -0.496 175.991 176.600 -0.189 0.000 1.037 217 K CA 0.462 56.644 56.287 -0.176 0.000 0.777 217 K CB -1.933 30.489 32.500 -0.131 0.000 1.347 217 K HN 0.717 nan 8.250 nan 0.000 0.460 218 N N -0.294 118.294 118.700 -0.187 0.000 3.455 218 N HA 0.327 5.067 4.740 0.001 0.000 0.358 218 N C -0.147 175.203 175.510 -0.267 0.000 1.580 218 N CA -0.645 52.235 53.050 -0.283 0.000 0.692 218 N CB 0.702 39.090 38.487 -0.165 0.000 1.978 218 N HN 0.206 nan 8.380 nan 0.000 0.651 219 H N 0.420 119.502 119.070 0.020 0.000 2.490 219 H HA 0.431 4.988 4.556 0.001 0.000 0.285 219 H C -0.293 175.083 175.328 0.080 0.000 1.127 219 H CA -0.105 55.968 56.048 0.041 0.000 0.993 219 H CB 0.095 29.871 29.762 0.023 0.000 1.653 219 H HN 0.279 nan 8.280 nan 0.000 0.557 220 I N 1.798 122.482 120.570 0.191 0.000 2.371 220 I HA 0.020 4.190 4.170 0.001 0.000 0.290 220 I C 0.849 177.171 176.117 0.342 0.000 1.028 220 I CA 0.097 61.510 61.300 0.189 0.000 1.345 220 I CB 1.172 39.237 38.000 0.108 0.000 1.407 220 I HN 0.127 nan 8.210 nan 0.000 0.501 221 S N 2.036 117.891 115.700 0.258 0.000 2.819 221 S HA 0.239 4.709 4.470 0.001 0.000 0.249 221 S C -0.226 174.495 174.600 0.202 0.000 1.030 221 S CA -0.533 57.848 58.200 0.301 0.000 1.052 221 S CB 0.153 63.443 63.200 0.150 0.000 1.017 221 S HN 0.650 nan 8.310 nan 0.000 0.576 222 D N 1.016 121.455 120.400 0.067 0.000 2.616 222 D HA 0.321 4.961 4.640 0.001 0.000 0.238 222 D C 0.094 176.304 176.300 -0.150 0.000 1.354 222 D CA -0.383 53.601 54.000 -0.026 0.000 0.970 222 D CB 1.268 42.066 40.800 -0.002 0.000 1.369 222 D HN 0.152 nan 8.370 nan 0.000 0.585 223 L N 3.327 124.411 121.223 -0.233 0.000 2.628 223 L HA 0.242 4.582 4.340 0.001 0.000 0.229 223 L C 2.244 179.019 176.870 -0.158 0.000 1.137 223 L CA -0.130 54.535 54.840 -0.292 0.000 0.909 223 L CB 0.153 41.951 42.059 -0.434 0.000 1.137 223 L HN 0.201 nan 8.230 nan 0.000 0.470 224 R N 0.736 121.176 120.500 -0.101 0.000 2.091 224 R HA -0.186 4.154 4.340 0.001 0.000 0.238 224 R C 2.470 178.731 176.300 -0.065 0.000 1.136 224 R CA 1.526 57.586 56.100 -0.067 0.000 0.959 224 R CB -0.351 29.923 30.300 -0.043 0.000 0.856 224 R HN 0.379 nan 8.270 nan 0.000 0.437 225 A N 1.143 123.921 122.820 -0.070 0.000 1.948 225 A HA -0.166 4.154 4.320 0.001 0.000 0.220 225 A C 2.029 179.572 177.584 -0.069 0.000 1.177 225 A CA 1.373 53.372 52.037 -0.063 0.000 0.636 225 A CB -0.541 18.421 19.000 -0.063 0.000 0.815 225 A HN 0.239 nan 8.150 nan 0.000 0.449 226 L N -1.029 120.141 121.223 -0.089 0.000 2.554 226 L HA 0.000 4.341 4.340 0.001 0.000 0.226 226 L C 2.810 179.638 176.870 -0.070 0.000 1.137 226 L CA 0.401 55.189 54.840 -0.086 0.000 0.863 226 L CB -0.598 41.392 42.059 -0.114 0.000 0.985 226 L HN 0.431 nan 8.230 nan 0.000 0.451 227 A N 0.933 123.715 122.820 -0.063 0.000 1.948 227 A HA -0.170 4.150 4.320 0.001 0.000 0.220 227 A C 2.126 179.686 177.584 -0.039 0.000 1.177 227 A CA 1.968 53.976 52.037 -0.049 0.000 0.636 227 A CB -0.836 18.139 19.000 -0.041 0.000 0.815 227 A HN 0.445 nan 8.150 nan 0.000 0.449 228 G N -1.199 107.578 108.800 -0.038 0.000 3.434 228 G HA2 0.420 4.380 3.960 0.001 0.000 0.258 228 G HA3 0.420 4.380 3.960 0.001 0.000 0.258 228 G C 0.304 175.184 174.900 -0.033 0.000 1.128 228 G CA -0.401 44.680 45.100 -0.032 0.000 0.792 228 G HN 0.356 nan 8.290 nan 0.000 0.539 229 L N 1.808 123.007 121.223 -0.039 0.000 2.384 229 L HA 0.156 4.496 4.340 0.001 0.000 0.258 229 L C 1.912 178.762 176.870 -0.034 0.000 1.266 229 L CA -0.329 54.487 54.840 -0.039 0.000 1.162 229 L CB 0.311 42.341 42.059 -0.049 0.000 1.375 229 L HN 0.338 nan 8.230 nan 0.000 0.420 230 K N -0.566 119.817 120.400 -0.027 0.000 2.362 230 K HA -0.087 4.233 4.320 0.001 0.000 0.200 230 K C 0.637 177.226 176.600 -0.019 0.000 1.046 230 K CA 0.950 57.224 56.287 -0.021 0.000 0.952 230 K CB 0.133 32.623 32.500 -0.017 0.000 0.753 230 K HN 0.399 nan 8.250 nan 0.000 0.466 231 N N 1.022 119.709 118.700 -0.021 0.000 2.235 231 N HA 0.151 4.892 4.740 0.001 0.000 0.209 231 N C -0.307 175.190 175.510 -0.021 0.000 1.122 231 N CA -0.056 52.984 53.050 -0.017 0.000 0.845 231 N CB 0.351 38.829 38.487 -0.015 0.000 1.004 231 N HN 0.166 nan 8.380 nan 0.000 0.499 232 L N 0.871 122.076 121.223 -0.030 0.000 2.499 232 L HA 0.006 4.347 4.340 0.001 0.000 0.273 232 L C 0.899 177.752 176.870 -0.029 0.000 1.195 232 L CA 0.347 55.163 54.840 -0.039 0.000 0.882 232 L CB 0.659 42.687 42.059 -0.052 0.000 1.133 232 L HN -0.054 nan 8.230 nan 0.000 0.483 233 D N 1.417 121.799 120.400 -0.030 0.000 2.615 233 D HA 0.119 4.759 4.640 0.001 0.000 0.259 233 D C -0.030 176.254 176.300 -0.028 0.000 0.999 233 D CA 0.741 54.731 54.000 -0.016 0.000 0.938 233 D CB 0.731 41.532 40.800 0.001 0.000 1.121 233 D HN 0.167 nan 8.370 nan 0.000 0.487 234 V N 1.934 121.811 119.914 -0.061 0.000 2.495 234 V HA 0.500 4.621 4.120 0.001 0.000 0.298 234 V C -0.928 175.046 176.094 -0.201 0.000 1.031 234 V CA -0.781 61.457 62.300 -0.104 0.000 0.871 234 V CB 2.355 34.113 31.823 -0.107 0.000 0.988 234 V HN 0.007 nan 8.190 nan 0.000 0.432 235 L N 4.822 125.953 121.223 -0.153 0.000 2.528 235 L HA 0.612 4.953 4.340 0.001 0.000 0.267 235 L C -0.740 176.093 176.870 -0.062 0.000 0.961 235 L CA 0.007 54.755 54.840 -0.154 0.000 0.866 235 L CB 2.074 44.078 42.059 -0.091 0.000 1.248 235 L HN 0.724 nan 8.230 nan 0.000 0.404 236 E N 5.987 126.145 120.200 -0.070 0.000 2.187 236 E HA 0.512 4.863 4.350 0.001 0.000 0.268 236 E C -0.536 176.066 176.600 0.004 0.000 0.896 236 E CA -0.472 55.983 56.400 0.090 0.000 0.766 236 E CB 2.380 32.203 29.700 0.206 0.000 1.142 236 E HN 0.652 nan 8.360 nan 0.000 0.408 237 L N 3.224 124.503 121.223 0.094 0.000 3.439 237 L HA 0.235 4.576 4.340 0.001 0.000 0.313 237 L C -0.456 176.515 176.870 0.168 0.000 1.292 237 L CA -0.376 54.514 54.840 0.085 0.000 1.020 237 L CB 0.155 42.301 42.059 0.144 0.000 1.424 237 L HN 0.467 nan 8.230 nan 0.000 0.612 238 F N -2.334 117.699 119.950 0.138 0.000 2.370 238 F HA 0.576 5.104 4.527 0.001 0.000 0.319 238 F C 1.315 177.092 175.800 -0.040 0.000 1.129 238 F CA -0.862 57.206 58.000 0.114 0.000 1.109 238 F CB 0.440 39.564 39.000 0.206 0.000 1.262 238 F HN -0.020 nan 8.300 nan 0.000 0.534 239 S N 0.308 115.969 115.700 -0.066 0.000 3.682 239 S HA -0.197 4.274 4.470 0.001 0.000 0.354 239 S C -0.245 174.232 174.600 -0.206 0.000 1.034 239 S CA 0.323 58.401 58.200 -0.203 0.000 1.084 239 S CB -1.726 61.552 63.200 0.130 0.000 0.903 239 S HN 0.696 nan 8.310 nan 0.000 0.470 240 Q N 1.220 120.874 119.800 -0.243 0.000 2.373 240 Q HA 0.362 4.702 4.340 0.001 0.000 0.255 240 Q C 0.438 176.391 176.000 -0.079 0.000 0.980 240 Q CA 0.307 56.064 55.803 -0.077 0.000 0.882 240 Q CB 0.490 29.293 28.738 0.109 0.000 1.249 240 Q HN 0.417 nan 8.270 nan 0.000 0.438 241 E N 1.042 121.274 120.200 0.054 0.000 2.244 241 E HA 0.224 4.574 4.350 0.001 0.000 0.260 241 E C -1.216 175.488 176.600 0.175 0.000 0.884 241 E CA -0.364 56.086 56.400 0.083 0.000 0.777 241 E CB 1.883 31.646 29.700 0.104 0.000 1.197 241 E HN 0.481 nan 8.360 nan 0.000 0.416 242 C N 4.520 123.857 119.300 0.061 0.000 2.281 242 C HA 0.513 4.974 4.460 0.001 0.000 0.323 242 C C -0.596 174.354 174.990 -0.068 0.000 1.270 242 C CA -0.595 58.429 59.018 0.011 0.000 1.559 242 C CB -0.452 27.322 27.740 0.056 0.000 2.239 242 C HN 0.587 nan 8.230 nan 0.000 0.488 243 L N 7.775 128.922 121.223 -0.126 0.000 2.301 243 L HA 0.501 4.842 4.340 0.001 0.000 0.278 243 L C -0.118 176.694 176.870 -0.096 0.000 1.022 243 L CA 0.220 54.994 54.840 -0.110 0.000 0.854 243 L CB 0.330 42.317 42.059 -0.120 0.000 1.226 243 L HN 0.656 nan 8.230 nan 0.000 0.429 244 N N 3.576 122.239 118.700 -0.061 0.000 2.415 244 N HA 0.080 4.820 4.740 0.001 0.000 0.248 244 N C -0.104 175.384 175.510 -0.036 0.000 1.271 244 N CA -0.048 52.982 53.050 -0.035 0.000 0.913 244 N CB 0.670 39.154 38.487 -0.006 0.000 1.129 244 N HN 0.474 nan 8.380 nan 0.000 0.444 245 K N 1.254 121.640 120.400 -0.024 0.000 2.469 245 K HA 0.049 4.370 4.320 0.001 0.000 0.274 245 K C -2.109 174.482 176.600 -0.015 0.000 0.983 245 K CA -0.763 55.513 56.287 -0.019 0.000 0.974 245 K CB -0.091 32.403 32.500 -0.009 0.000 0.913 245 K HN 0.332 nan 8.250 nan 0.000 0.493 246 P HA -0.016 nan 4.420 nan 0.000 0.265 246 P C -0.417 176.879 177.300 -0.005 0.000 1.193 246 P CA 0.251 63.343 63.100 -0.014 0.000 0.765 246 P CB 0.274 31.967 31.700 -0.011 0.000 0.823 247 I N -0.832 119.734 120.570 -0.006 0.000 2.863 247 I HA 0.501 4.672 4.170 0.001 0.000 0.311 247 I C -0.058 176.062 176.117 0.005 0.000 1.026 247 I CA -1.222 60.079 61.300 0.002 0.000 1.077 247 I CB 1.451 39.454 38.000 0.005 0.000 1.262 247 I HN 0.050 nan 8.210 nan 0.000 0.461 248 N N 2.005 120.713 118.700 0.013 0.000 2.492 248 N HA 0.020 4.761 4.740 0.001 0.000 0.262 248 N C -0.478 175.052 175.510 0.033 0.000 1.202 248 N CA 0.199 53.267 53.050 0.030 0.000 0.926 248 N CB 0.279 38.783 38.487 0.028 0.000 1.078 248 N HN 0.694 nan 8.380 nan 0.000 0.454 249 H N 1.497 120.547 119.070 -0.033 0.000 2.972 249 H HA 0.005 4.562 4.556 0.001 0.000 0.343 249 H C -0.267 175.041 175.328 -0.033 0.000 1.054 249 H CA 0.589 56.609 56.048 -0.046 0.000 1.412 249 H CB 0.545 30.275 29.762 -0.054 0.000 1.385 249 H HN 0.469 nan 8.280 nan 0.000 0.600 250 Q N 2.317 121.773 119.800 -0.573 0.000 2.534 250 Q HA 0.309 4.649 4.340 0.001 0.000 0.290 250 Q C 0.016 175.778 176.000 -0.398 0.000 0.991 250 Q CA -0.789 54.827 55.803 -0.311 0.000 0.783 250 Q CB 1.567 30.244 28.738 -0.102 0.000 1.470 250 Q HN 0.569 nan 8.270 nan 0.000 0.406 251 S N 0.514 116.122 115.700 -0.154 0.000 2.348 251 S HA -0.108 4.362 4.470 0.001 0.000 0.221 251 S C 0.209 174.793 174.600 -0.026 0.000 1.033 251 S CA 1.425 59.561 58.200 -0.108 0.000 1.010 251 S CB -0.415 62.778 63.200 -0.011 0.000 0.891 251 S HN 0.577 nan 8.310 nan 0.000 0.442 252 N N 1.522 120.245 118.700 0.038 0.000 2.602 252 N HA 0.369 5.109 4.740 0.001 0.000 0.238 252 N C -1.292 174.258 175.510 0.066 0.000 1.084 252 N CA -0.250 52.853 53.050 0.088 0.000 0.952 252 N CB 0.555 39.090 38.487 0.080 0.000 1.244 252 N HN 0.110 nan 8.380 nan 0.000 0.512 253 L N 3.405 124.697 121.223 0.115 0.000 2.276 253 L HA 0.424 4.765 4.340 0.001 0.000 0.286 253 L C -0.836 176.214 176.870 0.300 0.000 1.061 253 L CA -0.486 54.441 54.840 0.145 0.000 0.807 253 L CB 1.181 43.290 42.059 0.082 0.000 1.177 253 L HN 0.132 nan 8.230 nan 0.000 0.429 254 V N 5.826 125.871 119.914 0.218 0.000 2.444 254 V HA 0.514 4.635 4.120 0.001 0.000 0.294 254 V C -0.655 175.589 176.094 0.250 0.000 1.022 254 V CA -0.679 61.750 62.300 0.215 0.000 0.850 254 V CB 1.883 33.767 31.823 0.102 0.000 0.992 254 V HN 0.450 nan 8.190 nan 0.000 0.426 255 V N 7.137 127.265 119.914 0.357 0.000 2.407 255 V HA 0.407 4.528 4.120 0.001 0.000 0.291 255 V C -2.428 173.819 176.094 0.255 0.000 1.018 255 V CA -1.966 60.536 62.300 0.338 0.000 0.842 255 V CB 2.065 34.204 31.823 0.526 0.000 0.996 255 V HN 0.710 nan 8.190 nan 0.000 0.426 256 P HA 0.109 nan 4.420 nan 0.000 0.268 256 P C -0.555 176.866 177.300 0.203 0.000 1.205 256 P CA -0.151 63.034 63.100 0.142 0.000 0.771 256 P CB 0.438 32.199 31.700 0.102 0.000 0.858 257 N N 1.431 120.238 118.700 0.179 0.000 2.422 257 N HA 0.135 4.875 4.740 0.001 0.000 0.264 257 N C 0.409 176.013 175.510 0.157 0.000 1.063 257 N CA 0.033 53.208 53.050 0.209 0.000 0.959 257 N CB 0.082 38.676 38.487 0.178 0.000 1.087 257 N HN 0.327 nan 8.380 nan 0.000 0.483 258 T N -0.664 113.985 114.554 0.158 0.000 3.040 258 T HA 0.176 4.527 4.350 0.001 0.000 0.266 258 T C 0.201 174.930 174.700 0.049 0.000 1.005 258 T CA -0.308 61.849 62.100 0.094 0.000 0.906 258 T CB -0.352 68.572 68.868 0.094 0.000 1.082 258 T HN 0.097 nan 8.240 nan 0.000 0.531 259 V N 2.596 122.511 119.914 0.001 0.000 2.446 259 V HA 0.336 4.457 4.120 0.001 0.000 0.276 259 V C 0.078 176.137 176.094 -0.058 0.000 1.030 259 V CA -0.075 62.136 62.300 -0.148 0.000 1.033 259 V CB 0.054 31.510 31.823 -0.611 0.000 0.993 259 V HN 0.388 nan 8.190 nan 0.000 0.477 260 K N 3.729 124.154 120.400 0.041 0.000 2.318 260 K HA 0.441 4.761 4.320 0.001 0.000 0.249 260 K C -0.197 176.453 176.600 0.083 0.000 0.942 260 K CA -0.891 55.426 56.287 0.050 0.000 0.808 260 K CB 1.788 34.303 32.500 0.024 0.000 1.189 260 K HN 0.540 nan 8.250 nan 0.000 0.428 261 N N 0.090 118.825 118.700 0.058 0.000 2.405 261 N HA 0.079 4.819 4.740 0.001 0.000 0.269 261 N C 0.922 176.416 175.510 -0.026 0.000 1.249 261 N CA 0.113 53.187 53.050 0.039 0.000 0.974 261 N CB 1.078 39.599 38.487 0.056 0.000 1.204 261 N HN 0.670 nan 8.380 nan 0.000 0.565 262 T N -1.760 112.767 114.554 -0.045 0.000 2.759 262 T HA -0.215 4.135 4.350 0.001 0.000 0.269 262 T C 0.988 175.669 174.700 -0.032 0.000 1.042 262 T CA 1.666 63.733 62.100 -0.055 0.000 1.140 262 T CB -0.374 68.462 68.868 -0.053 0.000 0.864 262 T HN 0.683 nan 8.240 nan 0.000 0.455 263 D N 1.297 121.688 120.400 -0.015 0.000 2.363 263 D HA 0.174 4.814 4.640 0.001 0.000 0.220 263 D C 1.711 178.008 176.300 -0.004 0.000 0.994 263 D CA 0.776 54.771 54.000 -0.008 0.000 0.890 263 D CB -0.786 40.014 40.800 0.000 0.000 0.906 263 D HN 0.688 nan 8.370 nan 0.000 0.530 264 G N 0.201 108.999 108.800 -0.004 0.000 2.175 264 G HA2 -0.266 3.694 3.960 0.001 0.000 0.244 264 G HA3 -0.266 3.694 3.960 0.001 0.000 0.244 264 G C 0.336 175.243 174.900 0.012 0.000 0.982 264 G CA 0.377 45.478 45.100 0.001 0.000 0.641 264 G HN 0.807 nan 8.290 nan 0.000 0.527 265 S N 0.177 115.887 115.700 0.017 0.000 2.601 265 S HA 0.738 5.209 4.470 0.001 0.000 0.271 265 S C 0.493 175.114 174.600 0.034 0.000 1.305 265 S CA -0.826 57.389 58.200 0.026 0.000 1.022 265 S CB 1.726 64.942 63.200 0.027 0.000 0.940 265 S HN 0.638 nan 8.310 nan 0.000 0.525 266 L N 2.171 123.421 121.223 0.044 0.000 2.426 266 L HA 0.292 4.633 4.340 0.001 0.000 0.271 266 L C -0.207 176.681 176.870 0.031 0.000 1.169 266 L CA -0.810 54.057 54.840 0.046 0.000 0.836 266 L CB 0.545 42.658 42.059 0.089 0.000 1.112 266 L HN 0.485 nan 8.230 nan 0.000 0.465 267 V N 1.897 121.801 119.914 -0.016 0.000 2.498 267 V HA 0.128 4.249 4.120 0.001 0.000 0.279 267 V C 0.539 176.566 176.094 -0.112 0.000 1.048 267 V CA -0.515 61.762 62.300 -0.038 0.000 0.967 267 V CB 1.165 32.938 31.823 -0.083 0.000 0.988 267 V HN 0.765 nan 8.190 nan 0.000 0.473 268 T N 7.571 122.057 114.554 -0.114 0.000 2.884 268 T HA 0.256 4.607 4.350 0.001 0.000 0.298 268 T C -2.275 172.267 174.700 -0.264 0.000 0.998 268 T CA -0.629 61.279 62.100 -0.320 0.000 1.124 268 T CB 0.825 69.605 68.868 -0.146 0.000 0.931 268 T HN 0.513 nan 8.240 nan 0.000 0.531 269 P HA 0.147 nan 4.420 nan 0.000 0.268 269 P C 0.696 177.962 177.300 -0.056 0.000 1.204 269 P CA -0.138 62.872 63.100 -0.150 0.000 0.768 269 P CB 0.751 32.257 31.700 -0.323 0.000 0.842 270 E N 2.630 122.869 120.200 0.064 0.000 2.086 270 E HA 0.017 4.367 4.350 0.001 0.000 0.190 270 E C 0.142 176.762 176.600 0.034 0.000 0.975 270 E CA 0.727 57.153 56.400 0.043 0.000 0.813 270 E CB 0.198 29.931 29.700 0.056 0.000 0.768 270 E HN 0.397 nan 8.360 nan 0.000 0.457 271 I N 1.585 122.200 120.570 0.076 0.000 2.545 271 I HA 0.366 4.536 4.170 0.001 0.000 0.292 271 I C -0.653 175.559 176.117 0.159 0.000 1.040 271 I CA -0.792 60.560 61.300 0.087 0.000 1.068 271 I CB 2.194 40.239 38.000 0.075 0.000 1.251 271 I HN -0.033 nan 8.210 nan 0.000 0.424 272 I N 4.096 124.751 120.570 0.141 0.000 2.447 272 I HA 0.236 4.407 4.170 0.001 0.000 0.287 272 I C 0.425 176.703 176.117 0.269 0.000 1.023 272 I CA -0.512 60.921 61.300 0.221 0.000 1.083 272 I CB 2.188 40.207 38.000 0.033 0.000 1.245 272 I HN 0.644 nan 8.210 nan 0.000 0.434 273 S N 3.808 119.747 115.700 0.399 0.000 2.593 273 S HA 0.136 4.607 4.470 0.001 0.000 0.269 273 S C 0.336 175.208 174.600 0.452 0.000 1.334 273 S CA -0.283 58.120 58.200 0.339 0.000 1.015 273 S CB 0.747 64.104 63.200 0.261 0.000 0.912 273 S HN 0.807 nan 8.310 nan 0.000 0.541 274 D N 0.648 121.225 120.400 0.296 0.000 2.800 274 D HA -0.146 4.494 4.640 0.001 0.000 0.232 274 D C -0.390 176.113 176.300 0.338 0.000 1.137 274 D CA 1.122 55.301 54.000 0.298 0.000 0.718 274 D CB -1.579 39.378 40.800 0.263 0.000 1.084 274 D HN 0.833 nan 8.370 nan 0.000 0.432 275 D N -1.696 118.841 120.400 0.227 0.000 2.945 275 D HA -0.159 4.481 4.640 0.001 0.000 0.225 275 D C 0.942 177.289 176.300 0.077 0.000 1.158 275 D CA 1.610 55.696 54.000 0.142 0.000 0.805 275 D CB -1.247 39.634 40.800 0.135 0.000 1.098 275 D HN 0.603 nan 8.370 nan 0.000 0.426 276 G N 0.526 109.333 108.800 0.012 0.000 2.572 276 G HA2 0.457 4.418 3.960 0.001 0.000 0.261 276 G HA3 0.457 4.418 3.960 0.001 0.000 0.261 276 G C 0.076 174.775 174.900 -0.336 0.000 1.197 276 G CA -0.004 44.814 45.100 -0.470 0.000 0.870 276 G HN 0.249 nan 8.290 nan 0.000 0.548 277 D N -1.828 118.330 120.400 -0.404 0.000 2.579 277 D HA 0.289 4.930 4.640 0.001 0.000 0.257 277 D C -1.752 174.417 176.300 -0.219 0.000 1.176 277 D CA -0.787 53.079 54.000 -0.223 0.000 0.914 277 D CB 1.908 42.628 40.800 -0.134 0.000 1.431 277 D HN 0.300 nan 8.370 nan 0.000 0.454 278 Y N 0.286 120.429 120.300 -0.262 0.000 2.388 278 Y HA 0.397 4.947 4.550 0.001 0.000 0.328 278 Y C -1.009 174.787 175.900 -0.172 0.000 0.963 278 Y CA -0.733 57.215 58.100 -0.254 0.000 1.240 278 Y CB 1.309 39.627 38.460 -0.236 0.000 1.118 278 Y HN 0.214 nan 8.280 nan 0.000 0.484 279 E N 5.391 125.306 120.200 -0.475 0.000 2.028 279 E HA 0.171 4.521 4.350 0.001 0.000 0.266 279 E C -0.637 175.539 176.600 -0.706 0.000 0.962 279 E CA -0.515 55.600 56.400 -0.475 0.000 0.784 279 E CB 0.564 30.104 29.700 -0.266 0.000 1.114 279 E HN 0.423 nan 8.360 nan 0.000 0.414 280 K N 4.527 124.365 120.400 -0.937 0.000 2.511 280 K HA -0.058 4.263 4.320 0.001 0.000 0.277 280 K C -1.438 174.949 176.600 -0.354 0.000 1.025 280 K CA -0.403 55.425 56.287 -0.765 0.000 1.112 280 K CB 0.514 32.796 32.500 -0.364 0.000 0.859 280 K HN 0.322 nan 8.250 nan 0.000 0.485 281 P HA 0.085 nan 4.420 nan 0.000 0.261 281 P C -0.956 176.271 177.300 -0.121 0.000 1.352 281 P CA -0.022 62.989 63.100 -0.149 0.000 0.891 281 P CB 0.323 32.007 31.700 -0.027 0.000 1.383 282 N N 0.220 118.762 118.700 -0.262 0.000 2.405 282 N HA 0.251 4.992 4.740 0.001 0.000 0.299 282 N C -0.560 174.848 175.510 -0.169 0.000 1.075 282 N CA -0.531 52.440 53.050 -0.132 0.000 0.884 282 N CB 2.637 41.063 38.487 -0.102 0.000 1.194 282 N HN -0.215 nan 8.380 nan 0.000 0.491 283 V N 2.052 121.906 119.914 -0.100 0.000 2.439 283 V HA 0.355 4.476 4.120 0.001 0.000 0.282 283 V C 0.112 175.933 176.094 -0.456 0.000 1.039 283 V CA -0.411 61.687 62.300 -0.338 0.000 0.913 283 V CB 0.809 32.319 31.823 -0.522 0.000 0.983 283 V HN 0.506 nan 8.190 nan 0.000 0.460 284 K N 4.772 124.784 120.400 -0.646 0.000 2.471 284 K HA 0.530 4.851 4.320 0.001 0.000 0.252 284 K C -1.437 174.900 176.600 -0.439 0.000 0.938 284 K CA -0.440 55.642 56.287 -0.343 0.000 0.796 284 K CB 2.262 34.658 32.500 -0.174 0.000 1.161 284 K HN 0.604 nan 8.250 nan 0.000 0.425 285 W N 2.274 123.596 121.300 0.037 0.000 2.666 285 W HA 0.245 4.906 4.660 0.001 0.000 0.334 285 W C -0.045 176.514 176.519 0.067 0.000 1.051 285 W CA -0.618 56.755 57.345 0.047 0.000 1.224 285 W CB 1.585 31.061 29.460 0.027 0.000 1.405 285 W HN 0.534 nan 8.180 nan 0.000 0.513 286 H N 3.636 122.820 119.070 0.190 0.000 2.661 286 H HA 0.324 4.881 4.556 0.001 0.000 0.290 286 H C -1.431 173.956 175.328 0.099 0.000 1.082 286 H CA -0.573 55.537 56.048 0.103 0.000 1.234 286 H CB 0.878 30.673 29.762 0.055 0.000 1.387 286 H HN 0.139 nan 8.280 nan 0.000 0.476 287 L N 8.624 129.705 121.223 -0.236 0.000 2.307 287 L HA 0.383 4.723 4.340 0.001 0.000 0.284 287 L C -2.132 174.577 176.870 -0.268 0.000 1.023 287 L CA -2.042 52.696 54.840 -0.170 0.000 0.810 287 L CB 1.564 43.531 42.059 -0.153 0.000 1.231 287 L HN 0.606 nan 8.230 nan 0.000 0.423 288 P HA 0.184 nan 4.420 nan 0.000 0.274 288 P C -0.217 176.785 177.300 -0.497 0.000 1.237 288 P CA -0.295 62.502 63.100 -0.504 0.000 0.793 288 P CB 0.861 32.076 31.700 -0.808 0.000 0.977 289 E N 0.393 120.260 120.200 -0.554 0.000 2.204 289 E HA -0.102 4.248 4.350 0.001 0.000 0.194 289 E C 1.444 177.789 176.600 -0.425 0.000 0.989 289 E CA 1.300 57.466 56.400 -0.390 0.000 0.824 289 E CB -0.917 28.622 29.700 -0.268 0.000 0.756 289 E HN 0.562 nan 8.360 nan 0.000 0.477 290 F N -0.051 119.846 119.950 -0.088 0.000 2.407 290 F HA 0.115 4.643 4.527 0.001 0.000 0.299 290 F C 0.748 176.510 175.800 -0.064 0.000 1.097 290 F CA 0.082 58.031 58.000 -0.085 0.000 1.422 290 F CB -1.626 37.347 39.000 -0.045 0.000 1.067 290 F HN -0.341 nan 8.300 nan 0.000 0.539 291 T N 3.161 117.817 114.554 0.170 0.000 2.829 291 T HA -0.005 4.345 4.350 0.001 0.000 0.293 291 T C 0.737 175.498 174.700 0.102 0.000 0.970 291 T CA -0.053 62.149 62.100 0.171 0.000 1.168 291 T CB 0.151 69.083 68.868 0.106 0.000 0.911 291 T HN 0.273 nan 8.240 nan 0.000 0.535 292 N N 2.192 120.930 118.700 0.064 0.000 2.205 292 N HA 0.093 4.834 4.740 0.001 0.000 0.201 292 N C 0.121 175.628 175.510 -0.004 0.000 1.128 292 N CA 0.058 53.125 53.050 0.029 0.000 0.867 292 N CB 0.801 39.297 38.487 0.015 0.000 0.996 292 N HN 0.754 nan 8.380 nan 0.000 0.503 293 E N 0.646 120.826 120.200 -0.032 0.000 2.422 293 E HA 0.233 4.584 4.350 0.001 0.000 0.289 293 E C -1.627 174.887 176.600 -0.145 0.000 0.985 293 E CA -0.506 55.846 56.400 -0.080 0.000 0.812 293 E CB 1.941 31.614 29.700 -0.046 0.000 1.226 293 E HN -0.111 nan 8.360 nan 0.000 0.419 294 V N 0.522 120.287 119.914 -0.248 0.000 3.126 294 V HA 0.990 5.110 4.120 0.001 0.000 0.314 294 V C -0.664 175.336 176.094 -0.157 0.000 1.138 294 V CA 0.109 62.201 62.300 -0.347 0.000 1.034 294 V CB 1.697 32.888 31.823 -1.053 0.000 1.075 294 V HN 0.831 nan 8.190 nan 0.000 0.442 295 S N 1.210 116.947 115.700 0.062 0.000 2.636 295 S HA 0.918 5.389 4.470 0.001 0.000 0.268 295 S C -1.131 173.723 174.600 0.423 0.000 1.159 295 S CA -0.448 57.830 58.200 0.130 0.000 0.815 295 S CB 1.630 64.837 63.200 0.011 0.000 1.130 295 S HN 2.322 nan 8.310 nan 0.000 0.471 296 F N -0.868 119.216 119.950 0.224 0.000 2.641 296 F HA 0.803 5.330 4.527 0.001 0.000 0.308 296 F C -1.605 174.274 175.800 0.131 0.000 1.105 296 F CA -1.383 56.731 58.000 0.190 0.000 0.964 296 F CB 0.869 39.992 39.000 0.206 0.000 1.294 296 F HN 0.532 nan 8.300 nan 0.000 0.442 297 I N 3.613 124.350 120.570 0.279 0.000 2.392 297 I HA 0.455 4.625 4.170 0.001 0.000 0.295 297 I C -0.524 175.732 176.117 0.230 0.000 0.985 297 I CA -0.711 60.660 61.300 0.118 0.000 1.221 297 I CB 1.315 39.357 38.000 0.071 0.000 1.366 297 I HN 0.756 nan 8.210 nan 0.000 0.467 298 F N 5.385 125.424 119.950 0.149 0.000 2.579 298 F HA 0.735 5.263 4.527 0.001 0.000 0.324 298 F C -1.304 174.586 175.800 0.150 0.000 1.058 298 F CA -1.381 56.675 58.000 0.094 0.000 0.944 298 F CB 1.550 40.545 39.000 -0.008 0.000 1.245 298 F HN 0.354 nan 8.300 nan 0.000 0.477 299 Y N 2.126 122.544 120.300 0.197 0.000 2.287 299 Y HA 0.461 5.011 4.550 0.001 0.000 0.321 299 Y C -1.687 174.296 175.900 0.137 0.000 1.173 299 Y CA -0.511 57.656 58.100 0.110 0.000 1.124 299 Y CB 1.303 39.757 38.460 -0.010 0.000 1.201 299 Y HN 0.871 nan 8.280 nan 0.000 0.421 300 Q N 8.572 128.271 119.800 -0.168 0.000 2.275 300 Q HA 0.584 4.925 4.340 0.001 0.000 0.266 300 Q C -3.094 172.827 176.000 -0.132 0.000 1.002 300 Q CA -2.372 53.397 55.803 -0.058 0.000 0.761 300 Q CB 2.639 31.454 28.738 0.129 0.000 1.255 300 Q HN 0.356 nan 8.270 nan 0.000 0.446 301 P HA 0.285 nan 4.420 nan 0.000 0.274 301 P C -1.084 176.223 177.300 0.012 0.000 1.231 301 P CA -0.355 62.698 63.100 -0.077 0.000 0.790 301 P CB 1.021 32.699 31.700 -0.037 0.000 0.951 302 V N 1.851 121.778 119.914 0.023 0.000 2.777 302 V HA 0.338 4.459 4.120 0.001 0.000 0.306 302 V C -0.475 175.626 176.094 0.012 0.000 1.112 302 V CA -0.408 61.907 62.300 0.025 0.000 0.917 302 V CB 2.476 34.316 31.823 0.030 0.000 1.018 302 V HN 0.449 nan 8.190 nan 0.000 0.426 303 T N 6.058 120.616 114.554 0.005 0.000 2.772 303 T HA 0.686 5.036 4.350 0.001 0.000 0.288 303 T C -0.408 174.285 174.700 -0.011 0.000 0.994 303 T CA -0.082 62.018 62.100 -0.000 0.000 0.951 303 T CB 0.730 69.600 68.868 0.004 0.000 0.933 303 T HN 0.405 nan 8.240 nan 0.000 0.447 304 I N 3.281 123.840 120.570 -0.019 0.000 2.439 304 I HA 0.506 4.676 4.170 0.001 0.000 0.283 304 I C 1.027 177.129 176.117 -0.025 0.000 1.023 304 I CA -0.136 61.147 61.300 -0.028 0.000 1.100 304 I CB 1.047 39.021 38.000 -0.044 0.000 1.238 304 I HN 0.915 nan 8.210 nan 0.000 0.445 305 G N 5.734 114.522 108.800 -0.020 0.000 2.561 305 G HA2 -0.329 3.631 3.960 0.001 0.000 0.289 305 G HA3 -0.329 3.631 3.960 0.001 0.000 0.289 305 G C 0.817 175.710 174.900 -0.010 0.000 1.169 305 G CA 0.506 45.597 45.100 -0.016 0.000 0.980 305 G HN 0.610 nan 8.290 nan 0.000 0.550 306 K N 1.263 121.657 120.400 -0.009 0.000 2.305 306 K HA 0.445 4.765 4.320 0.001 0.000 0.199 306 K C 1.526 178.124 176.600 -0.004 0.000 1.047 306 K CA 0.927 57.212 56.287 -0.004 0.000 0.976 306 K CB -0.243 32.256 32.500 -0.001 0.000 0.765 306 K HN 0.900 nan 8.250 nan 0.000 0.474 307 A N 1.860 124.673 122.820 -0.012 0.000 2.409 307 A HA 0.243 4.563 4.320 0.001 0.000 0.262 307 A C -0.779 176.802 177.584 -0.005 0.000 1.113 307 A CA -0.099 51.930 52.037 -0.013 0.000 0.790 307 A CB 0.360 19.340 19.000 -0.032 0.000 1.046 307 A HN 0.160 nan 8.150 nan 0.000 0.496 308 K N 0.642 121.046 120.400 0.007 0.000 2.156 308 K HA 0.780 5.100 4.320 0.001 0.000 0.254 308 K C -0.388 176.229 176.600 0.029 0.000 0.950 308 K CA -0.054 56.243 56.287 0.016 0.000 0.849 308 K CB 2.200 34.713 32.500 0.022 0.000 1.100 308 K HN 0.970 nan 8.250 nan 0.000 0.434 309 A N 1.838 124.681 122.820 0.038 0.000 2.601 309 A HA 0.527 4.847 4.320 0.001 0.000 0.291 309 A C -1.531 176.096 177.584 0.071 0.000 1.075 309 A CA -0.973 51.106 52.037 0.070 0.000 0.671 309 A CB 1.252 20.292 19.000 0.067 0.000 1.277 309 A HN 0.696 nan 8.150 nan 0.000 0.417 310 R N 0.642 121.210 120.500 0.114 0.000 2.246 310 R HA 0.377 4.718 4.340 0.001 0.000 0.332 310 R C -1.342 175.090 176.300 0.220 0.000 0.974 310 R CA -0.341 55.790 56.100 0.051 0.000 0.837 310 R CB 1.155 31.477 30.300 0.037 0.000 1.145 310 R HN 0.527 nan 8.270 nan 0.000 0.467 311 F N 5.681 125.643 119.950 0.018 0.000 2.434 311 F HA 0.180 4.707 4.527 0.001 0.000 0.358 311 F C -0.213 175.746 175.800 0.265 0.000 1.136 311 F CA -0.658 57.431 58.000 0.148 0.000 1.157 311 F CB -0.053 39.026 39.000 0.131 0.000 1.167 311 F HN 0.453 nan 8.300 nan 0.000 0.539 312 H N 4.508 123.601 119.070 0.037 0.000 2.954 312 H HA 0.660 5.217 4.556 0.001 0.000 0.361 312 H C -0.937 174.068 175.328 -0.537 0.000 1.122 312 H CA -0.394 55.491 56.048 -0.271 0.000 1.217 312 H CB 1.701 31.488 29.762 0.041 0.000 1.776 312 H HN 0.806 nan 8.280 nan 0.000 0.533 313 G N 2.840 110.749 108.800 -1.484 0.000 2.490 313 G HA2 0.335 4.296 3.960 0.001 0.000 0.308 313 G HA3 0.335 4.296 3.960 0.001 0.000 0.308 313 G C -1.874 172.457 174.900 -0.948 0.000 1.286 313 G CA -1.072 43.319 45.100 -1.180 0.000 0.825 313 G HN 0.715 nan 8.290 nan 0.000 0.479 314 R N -0.700 119.529 120.500 -0.453 0.000 2.621 314 R HA 0.645 4.986 4.340 0.001 0.000 0.284 314 R C -1.682 174.514 176.300 -0.174 0.000 0.998 314 R CA -0.532 55.417 56.100 -0.252 0.000 0.895 314 R CB 2.329 32.537 30.300 -0.153 0.000 1.195 314 R HN 0.395 nan 8.270 nan 0.000 0.450 315 V N 3.887 123.596 119.914 -0.342 0.000 2.328 315 V HA 0.344 4.465 4.120 0.001 0.000 0.278 315 V C -0.302 175.558 176.094 -0.391 0.000 1.021 315 V CA -0.362 61.674 62.300 -0.439 0.000 0.838 315 V CB 1.556 32.830 31.823 -0.915 0.000 0.999 315 V HN 0.830 nan 8.190 nan 0.000 0.447 316 T N 4.443 118.882 114.554 -0.191 0.000 2.895 316 T HA 0.542 4.892 4.350 0.001 0.000 0.283 316 T C -0.464 174.177 174.700 -0.097 0.000 1.014 316 T CA -0.459 61.566 62.100 -0.125 0.000 1.037 316 T CB 1.675 70.492 68.868 -0.084 0.000 1.006 316 T HN 0.606 nan 8.240 nan 0.000 0.468 317 Q N 2.540 122.283 119.800 -0.095 0.000 2.695 317 Q HA 0.373 4.714 4.340 0.001 0.000 0.246 317 Q C -2.905 173.035 176.000 -0.100 0.000 0.961 317 Q CA -1.992 53.759 55.803 -0.087 0.000 0.708 317 Q CB 1.176 29.858 28.738 -0.092 0.000 1.282 317 Q HN 0.226 nan 8.270 nan 0.000 0.482 318 P HA 0.143 nan 4.420 nan 0.000 0.269 318 P C -0.852 176.422 177.300 -0.044 0.000 1.209 318 P CA 0.120 63.189 63.100 -0.052 0.000 0.776 318 P CB 0.693 32.371 31.700 -0.037 0.000 0.876 319 L N 2.240 123.448 121.223 -0.026 0.000 2.323 319 L HA 0.653 4.993 4.340 0.001 0.000 0.265 319 L C 0.541 177.424 176.870 0.023 0.000 1.012 319 L CA -0.815 54.029 54.840 0.007 0.000 0.820 319 L CB 1.947 44.032 42.059 0.044 0.000 1.334 319 L HN 0.414 nan 8.230 nan 0.000 0.427 320 K N 0.000 120.424 120.400 0.040 0.000 2.780 320 K HA 0.000 4.321 4.320 0.001 0.000 0.191 320 K CA 0.000 56.300 56.287 0.021 0.000 0.838 320 K CB 0.000 32.506 32.500 0.010 0.000 1.064 320 K HN 0.000 nan 8.250 nan 0.000 0.543