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 3d3p_1_A DATA FIRST_RESID 152 DATA SEQUENCE SISRFGVNTE NEDHLAKELE DLNKWGLNIF NVAGYSHNRP LTCIMYAIFQ DATA SEQUENCE ERDLLKTFRI SSDTFITYMM TLEDHYHSDV AYHNSLHAAD VAQSTHVLLS DATA SEQUENCE TPALDAVFTD LEILAAIFAA AIHDVDHPGV SNQFLINTNS ELALMYNDES DATA SEQUENCE VLENHHLAVG FKLLQEEHCD IFMNLTKKQR QTLRKMVIDM VLATDMSKHM DATA SEQUENCE SLLADLKTMV ETKKVTSSGV LLLDNYTDRI QVLRNMVHCA DLSNPTKSLE DATA SEQUENCE LYRQWTDRIM EEFFQQGDKE RERGMEISPM CDKHTASVEK SQVGFIDYIV DATA SEQUENCE HPLWETWADL VQPDAQDILD TLEDNRNWYQ AMIPQA 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 152 S HA 0.000 nan 4.470 nan 0.000 0.327 152 S C 0.000 174.650 174.600 0.083 0.000 1.055 152 S CA 0.000 58.309 58.200 0.182 0.000 1.107 152 S CB 0.000 63.299 63.200 0.166 0.000 0.593 153 I N 3.570 124.127 120.570 -0.020 0.000 2.826 153 I HA -0.012 4.158 4.170 -0.000 0.000 0.295 153 I C 1.501 177.566 176.117 -0.086 0.000 1.213 153 I CA 0.572 61.772 61.300 -0.168 0.000 1.436 153 I CB 0.791 38.539 38.000 -0.420 0.000 1.348 153 I HN 0.738 nan 8.210 nan 0.000 0.570 154 S N 5.979 121.614 115.700 -0.108 0.000 2.526 154 S HA 0.234 4.704 4.470 -0.000 0.000 0.220 154 S C 0.355 174.918 174.600 -0.062 0.000 1.017 154 S CA -0.598 57.574 58.200 -0.047 0.000 0.930 154 S CB 0.353 63.539 63.200 -0.024 0.000 0.856 154 S HN 0.823 nan 8.310 nan 0.000 0.497 155 R N -1.533 118.871 120.500 -0.161 0.000 2.712 155 R HA 0.507 4.847 4.340 -0.000 0.000 0.272 155 R C -1.558 174.595 176.300 -0.245 0.000 1.032 155 R CA -0.831 55.211 56.100 -0.097 0.000 0.874 155 R CB -0.089 30.202 30.300 -0.016 0.000 1.256 155 R HN 0.016 nan 8.270 nan 0.000 0.468 156 F N -0.265 119.704 119.950 0.033 0.000 2.688 156 F HA 0.473 5.000 4.527 0.000 0.000 0.310 156 F C 0.759 176.524 175.800 -0.057 0.000 1.098 156 F CA 0.392 58.398 58.000 0.010 0.000 1.228 156 F CB 1.756 40.791 39.000 0.059 0.000 1.042 156 F HN 0.821 nan 8.300 nan 0.000 0.557 157 G N -0.491 108.355 108.800 0.076 0.000 3.222 157 G HA2 0.444 4.404 3.960 -0.000 0.000 0.263 157 G HA3 0.444 4.404 3.960 -0.000 0.000 0.263 157 G C 0.073 174.941 174.900 -0.053 0.000 1.312 157 G CA 0.130 45.179 45.100 -0.085 0.000 0.934 157 G HN -0.052 nan 8.290 nan 0.000 0.577 158 V N -2.231 117.649 119.914 -0.057 0.000 3.621 158 V HA 0.326 4.446 4.120 -0.000 0.000 0.285 158 V C 0.372 176.470 176.094 0.007 0.000 1.346 158 V CA -0.118 62.166 62.300 -0.027 0.000 1.104 158 V CB -0.114 31.688 31.823 -0.035 0.000 0.913 158 V HN 0.359 nan 8.190 nan 0.000 0.432 159 N N 1.491 120.211 118.700 0.034 0.000 2.415 159 N HA 0.207 4.947 4.740 -0.000 0.000 0.246 159 N C 0.989 176.529 175.510 0.050 0.000 1.078 159 N CA 0.594 53.678 53.050 0.056 0.000 0.942 159 N CB 1.440 39.984 38.487 0.095 0.000 1.140 159 N HN 0.288 nan 8.380 nan 0.000 0.501 160 T N 2.820 117.393 114.554 0.031 0.000 2.788 160 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 160 T C 1.288 175.997 174.700 0.015 0.000 1.044 160 T CA 1.238 63.347 62.100 0.014 0.000 1.139 160 T CB 0.078 68.947 68.868 0.001 0.000 0.867 160 T HN 0.598 nan 8.240 nan 0.000 0.454 161 E N 1.022 121.247 120.200 0.040 0.000 2.130 161 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 161 E C 2.191 178.855 176.600 0.107 0.000 0.998 161 E CA 0.956 57.389 56.400 0.054 0.000 0.806 161 E CB -0.149 29.638 29.700 0.144 0.000 0.738 161 E HN 0.326 nan 8.360 nan 0.000 0.459 162 N N 0.975 119.761 118.700 0.143 0.000 2.205 162 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 162 N C 1.429 176.964 175.510 0.041 0.000 1.015 162 N CA 0.928 54.055 53.050 0.129 0.000 0.862 162 N CB -0.121 38.483 38.487 0.194 0.000 0.986 162 N HN 0.317 nan 8.380 nan 0.000 0.429 163 E N 0.384 120.594 120.200 0.017 0.000 2.038 163 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 163 E C 1.015 177.588 176.600 -0.046 0.000 1.000 163 E CA 1.158 57.554 56.400 -0.006 0.000 0.803 163 E CB -0.068 29.621 29.700 -0.018 0.000 0.750 163 E HN 0.379 nan 8.360 nan 0.000 0.448 164 D N -0.288 120.047 120.400 -0.108 0.000 2.117 164 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 164 D C 1.875 178.043 176.300 -0.221 0.000 0.982 164 D CA 1.068 54.969 54.000 -0.166 0.000 0.828 164 D CB -0.321 40.341 40.800 -0.230 0.000 0.967 164 D HN 0.315 nan 8.370 nan 0.000 0.464 165 H N -0.077 118.814 119.070 -0.299 0.000 2.353 165 H HA -0.084 4.472 4.556 0.000 0.000 0.300 165 H C 1.970 177.043 175.328 -0.424 0.000 1.090 165 H CA 0.718 56.414 56.048 -0.586 0.000 1.327 165 H CB 0.056 29.003 29.762 -1.359 0.000 1.383 165 H HN 0.006 nan 8.280 nan 0.000 0.508 166 L N 0.603 121.768 121.223 -0.098 0.000 2.027 166 L HA -0.069 4.271 4.340 -0.000 0.000 0.206 166 L C 2.360 179.275 176.870 0.074 0.000 1.074 166 L CA 1.829 56.730 54.840 0.101 0.000 0.745 166 L CB -0.974 41.175 42.059 0.150 0.000 0.898 166 L HN 0.243 nan 8.230 nan 0.000 0.433 167 A N -0.880 121.953 122.820 0.022 0.000 1.933 167 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 167 A C 2.366 179.963 177.584 0.022 0.000 1.175 167 A CA 1.595 53.645 52.037 0.022 0.000 0.628 167 A CB -0.566 18.433 19.000 -0.002 0.000 0.814 167 A HN 0.365 nan 8.150 nan 0.000 0.444 168 K N -0.076 120.323 120.400 -0.002 0.000 2.026 168 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 168 K C 1.873 178.510 176.600 0.063 0.000 1.048 168 K CA 1.508 57.803 56.287 0.013 0.000 0.929 168 K CB -0.288 32.203 32.500 -0.015 0.000 0.713 168 K HN 0.483 nan 8.250 nan 0.000 0.439 169 E N 0.864 121.127 120.200 0.106 0.000 2.085 169 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 169 E C 2.121 178.785 176.600 0.107 0.000 0.994 169 E CA 0.842 57.327 56.400 0.141 0.000 0.801 169 E CB -0.256 29.574 29.700 0.216 0.000 0.743 169 E HN 0.328 nan 8.360 nan 0.000 0.453 170 L N 0.899 122.180 121.223 0.096 0.000 2.456 170 L HA -0.105 4.235 4.340 -0.000 0.000 0.224 170 L C 2.076 178.988 176.870 0.069 0.000 1.148 170 L CA 0.550 55.438 54.840 0.081 0.000 0.825 170 L CB -0.355 41.750 42.059 0.076 0.000 0.937 170 L HN 0.075 nan 8.230 nan 0.000 0.450 171 E N 0.162 120.399 120.200 0.063 0.000 2.267 171 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 171 E C 0.651 177.294 176.600 0.072 0.000 0.998 171 E CA 0.866 57.300 56.400 0.058 0.000 0.830 171 E CB 0.041 29.769 29.700 0.047 0.000 0.751 171 E HN 0.475 nan 8.360 nan 0.000 0.491 172 D N 0.128 120.577 120.400 0.082 0.000 2.358 172 D HA -0.003 4.637 4.640 -0.000 0.000 0.224 172 D C 1.441 177.808 176.300 0.113 0.000 1.123 172 D CA -0.062 53.994 54.000 0.093 0.000 0.833 172 D CB 0.327 41.181 40.800 0.089 0.000 0.946 172 D HN 0.083 nan 8.370 nan 0.000 0.505 173 L N 1.164 122.456 121.223 0.114 0.000 2.051 173 L HA -0.187 4.153 4.340 -0.000 0.000 0.214 173 L C 1.088 178.103 176.870 0.242 0.000 1.076 173 L CA 1.680 56.604 54.840 0.139 0.000 0.758 173 L CB -0.264 41.854 42.059 0.097 0.000 0.890 173 L HN -0.057 nan 8.230 nan 0.000 0.433 174 N N -0.339 118.496 118.700 0.226 0.000 2.314 174 N HA 0.067 4.807 4.740 -0.000 0.000 0.200 174 N C -0.367 175.242 175.510 0.166 0.000 1.135 174 N CA 0.312 53.494 53.050 0.220 0.000 0.835 174 N CB 0.109 38.696 38.487 0.166 0.000 0.989 174 N HN 0.453 nan 8.380 nan 0.000 0.478 175 K N -0.756 119.752 120.400 0.180 0.000 2.203 175 K HA 0.154 4.474 4.320 -0.000 0.000 0.251 175 K C 0.234 176.988 176.600 0.257 0.000 0.944 175 K CA -0.773 55.630 56.287 0.194 0.000 0.829 175 K CB 1.952 34.541 32.500 0.148 0.000 1.125 175 K HN 0.060 nan 8.250 nan 0.000 0.430 176 W N 2.100 123.425 121.300 0.041 0.000 2.392 176 W HA -0.097 4.563 4.660 -0.000 0.000 0.279 176 W C 0.979 177.524 176.519 0.043 0.000 1.225 176 W CA 1.543 58.906 57.345 0.030 0.000 1.233 176 W CB 0.366 29.824 29.460 -0.003 0.000 1.122 176 W HN 0.868 nan 8.180 nan 0.000 0.561 177 G N 0.674 109.587 108.800 0.189 0.000 2.985 177 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.209 177 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.209 177 G C 0.373 175.312 174.900 0.065 0.000 1.165 177 G CA -0.508 44.654 45.100 0.103 0.000 0.776 177 G HN 0.097 nan 8.290 nan 0.000 0.541 178 L N 0.931 122.190 121.223 0.060 0.000 2.573 178 L HA 0.068 4.408 4.340 -0.000 0.000 0.290 178 L C -0.125 176.773 176.870 0.047 0.000 1.247 178 L CA -0.119 54.755 54.840 0.056 0.000 0.876 178 L CB 0.553 42.644 42.059 0.054 0.000 1.123 178 L HN 0.039 nan 8.230 nan 0.000 0.505 179 N N 4.621 123.361 118.700 0.067 0.000 2.546 179 N HA 0.076 4.816 4.740 -0.000 0.000 0.238 179 N C 0.532 176.078 175.510 0.059 0.000 0.984 179 N CA -0.318 52.783 53.050 0.085 0.000 0.935 179 N CB 1.038 39.575 38.487 0.084 0.000 1.122 179 N HN 0.743 nan 8.380 nan 0.000 0.510 180 I N 3.604 124.178 120.570 0.008 0.000 2.493 180 I HA -0.035 4.135 4.170 -0.000 0.000 0.254 180 I C 1.138 177.121 176.117 -0.223 0.000 1.160 180 I CA 1.059 62.290 61.300 -0.115 0.000 1.445 180 I CB -0.156 37.755 38.000 -0.149 0.000 1.086 180 I HN 0.433 nan 8.210 nan 0.000 0.433 181 F N 0.582 120.421 119.950 -0.185 0.000 2.171 181 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 181 F C 2.310 177.963 175.800 -0.245 0.000 1.090 181 F CA 1.325 59.172 58.000 -0.254 0.000 1.293 181 F CB -0.999 37.805 39.000 -0.328 0.000 1.013 181 F HN 0.150 nan 8.300 nan 0.000 0.486 182 N N 0.353 119.033 118.700 -0.032 0.000 2.142 182 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 182 N C 2.159 177.550 175.510 -0.198 0.000 1.023 182 N CA 1.195 54.117 53.050 -0.212 0.000 0.852 182 N CB -0.854 37.606 38.487 -0.044 0.000 0.998 182 N HN 0.084 nan 8.380 nan 0.000 0.424 183 V N 1.757 121.665 119.914 -0.011 0.000 2.282 183 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 183 V C 2.423 178.515 176.094 -0.004 0.000 1.057 183 V CA 2.000 64.334 62.300 0.056 0.000 1.032 183 V CB -1.073 30.776 31.823 0.045 0.000 0.645 183 V HN 0.325 nan 8.190 nan 0.000 0.447 184 A N 0.360 123.124 122.820 -0.094 0.000 1.902 184 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 184 A C 2.399 179.915 177.584 -0.114 0.000 1.181 184 A CA 1.948 53.918 52.037 -0.112 0.000 0.623 184 A CB -1.161 17.738 19.000 -0.168 0.000 0.818 184 A HN 0.558 nan 8.150 nan 0.000 0.443 185 G N -2.240 106.435 108.800 -0.208 0.000 2.448 185 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.218 185 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.218 185 G C 1.141 175.934 174.900 -0.179 0.000 1.135 185 G CA 0.922 45.860 45.100 -0.271 0.000 0.784 185 G HN 0.545 nan 8.290 nan 0.000 0.543 186 Y N 0.800 121.114 120.300 0.024 0.000 2.457 186 Y HA 0.217 4.767 4.550 0.000 0.000 0.263 186 Y C 2.141 178.107 175.900 0.109 0.000 1.164 186 Y CA -0.217 57.919 58.100 0.060 0.000 1.274 186 Y CB 0.291 38.795 38.460 0.075 0.000 1.097 186 Y HN 0.247 nan 8.280 nan 0.000 0.523 187 S N -1.757 114.082 115.700 0.231 0.000 2.749 187 S HA 0.103 4.573 4.470 -0.000 0.000 0.246 187 S C 0.272 175.036 174.600 0.274 0.000 1.023 187 S CA -0.223 58.137 58.200 0.266 0.000 1.012 187 S CB -0.723 62.614 63.200 0.229 0.000 0.942 187 S HN 0.551 nan 8.310 nan 0.000 0.531 188 H N 2.743 121.873 119.070 0.100 0.000 2.713 188 H HA -0.174 4.382 4.556 0.000 0.000 0.311 188 H C -0.541 174.768 175.328 -0.032 0.000 1.175 188 H CA 1.047 57.123 56.048 0.045 0.000 1.143 188 H CB -1.759 28.054 29.762 0.086 0.000 1.434 188 H HN 0.682 nan 8.280 nan 0.000 0.418 189 N N 0.131 118.743 118.700 -0.147 0.000 2.756 189 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 189 N C -0.332 175.065 175.510 -0.189 0.000 1.062 189 N CA 1.116 54.051 53.050 -0.191 0.000 0.696 189 N CB -0.492 37.840 38.487 -0.259 0.000 0.946 189 N HN 0.608 nan 8.380 nan 0.000 0.548 190 R N 0.030 120.438 120.500 -0.153 0.000 2.989 190 R HA 0.164 4.504 4.340 -0.000 0.000 0.340 190 R C -1.559 174.670 176.300 -0.118 0.000 1.205 190 R CA -1.013 54.947 56.100 -0.234 0.000 1.235 190 R CB 0.879 30.854 30.300 -0.542 0.000 1.394 190 R HN 0.231 nan 8.270 nan 0.000 0.598 191 P HA -0.152 nan 4.420 nan 0.000 0.218 191 P C 1.323 178.571 177.300 -0.086 0.000 1.149 191 P CA 0.671 63.719 63.100 -0.088 0.000 0.817 191 P CB 0.428 32.040 31.700 -0.146 0.000 0.785 192 L N 0.014 121.149 121.223 -0.147 0.000 2.068 192 L HA -0.020 4.320 4.340 -0.000 0.000 0.204 192 L C 2.298 179.128 176.870 -0.068 0.000 1.076 192 L CA 2.223 56.976 54.840 -0.144 0.000 0.753 192 L CB -1.730 40.184 42.059 -0.241 0.000 0.910 192 L HN -0.113 nan 8.230 nan 0.000 0.439 193 T N -0.884 113.615 114.554 -0.090 0.000 2.635 193 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 193 T C 1.970 176.776 174.700 0.177 0.000 1.040 193 T CA 1.989 64.080 62.100 -0.015 0.000 1.156 193 T CB -0.849 67.949 68.868 -0.116 0.000 0.863 193 T HN 0.490 nan 8.240 nan 0.000 0.430 194 C N 0.342 119.764 119.300 0.204 0.000 2.453 194 C HA 0.094 4.554 4.460 -0.000 0.000 0.277 194 C C 2.629 177.760 174.990 0.236 0.000 1.262 194 C CA -0.175 59.019 59.018 0.293 0.000 1.718 194 C CB -1.161 26.746 27.740 0.278 0.000 2.031 194 C HN 0.490 nan 8.230 nan 0.000 0.480 195 I N 0.475 121.129 120.570 0.139 0.000 2.315 195 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 195 I C 2.372 178.584 176.117 0.158 0.000 1.117 195 I CA 1.624 62.990 61.300 0.109 0.000 1.404 195 I CB -0.293 37.732 38.000 0.042 0.000 1.071 195 I HN 0.209 nan 8.210 nan 0.000 0.419 196 M N -1.373 118.351 119.600 0.207 0.000 2.132 196 M HA -0.224 4.256 4.480 -0.000 0.000 0.263 196 M C 2.340 178.930 176.300 0.484 0.000 1.065 196 M CA 1.640 57.138 55.300 0.330 0.000 1.122 196 M CB -1.347 31.393 32.600 0.234 0.000 1.365 196 M HN 0.278 nan 8.290 nan 0.000 0.411 197 Y N 1.329 121.854 120.300 0.375 0.000 2.128 197 Y HA -0.203 4.346 4.550 -0.000 0.000 0.284 197 Y C 2.472 178.457 175.900 0.142 0.000 1.154 197 Y CA 1.836 60.109 58.100 0.289 0.000 1.149 197 Y CB -0.664 37.963 38.460 0.279 0.000 0.976 197 Y HN 0.216 nan 8.280 nan 0.000 0.505 198 A N 0.241 123.126 122.820 0.109 0.000 1.883 198 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 198 A C 2.372 179.917 177.584 -0.063 0.000 1.186 198 A CA 2.160 54.184 52.037 -0.021 0.000 0.624 198 A CB -1.209 17.814 19.000 0.040 0.000 0.822 198 A HN 0.539 nan 8.150 nan 0.000 0.444 199 I N -2.010 118.550 120.570 -0.016 0.000 2.179 199 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 199 I C 2.289 178.409 176.117 0.004 0.000 1.088 199 I CA 1.366 62.585 61.300 -0.134 0.000 1.357 199 I CB -0.364 37.595 38.000 -0.067 0.000 1.051 199 I HN 0.282 nan 8.210 nan 0.000 0.409 200 F N 1.065 120.935 119.950 -0.133 0.000 2.146 200 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 200 F C 2.704 178.374 175.800 -0.218 0.000 1.096 200 F CA 1.389 59.283 58.000 -0.176 0.000 1.275 200 F CB -0.689 38.078 39.000 -0.388 0.000 1.008 200 F HN 0.086 nan 8.300 nan 0.000 0.480 201 Q N -0.434 119.288 119.800 -0.130 0.000 2.079 201 Q HA -0.246 4.094 4.340 -0.000 0.000 0.200 201 Q C 2.119 178.055 176.000 -0.106 0.000 0.974 201 Q CA 1.644 57.332 55.803 -0.192 0.000 0.840 201 Q CB -0.314 28.217 28.738 -0.346 0.000 0.898 201 Q HN 0.283 nan 8.270 nan 0.000 0.430 202 E N 1.313 121.462 120.200 -0.085 0.000 2.097 202 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 202 E C 1.234 177.837 176.600 0.005 0.000 1.000 202 E CA 1.435 57.818 56.400 -0.028 0.000 0.804 202 E CB 0.070 29.756 29.700 -0.023 0.000 0.740 202 E HN 0.164 nan 8.360 nan 0.000 0.454 203 R N 0.177 120.669 120.500 -0.014 0.000 2.359 203 R HA 0.085 4.425 4.340 -0.000 0.000 0.231 203 R C -0.162 176.114 176.300 -0.040 0.000 0.913 203 R CA 0.570 56.667 56.100 -0.006 0.000 1.075 203 R CB 0.160 30.452 30.300 -0.013 0.000 1.087 203 R HN 0.161 nan 8.270 nan 0.000 0.515 204 D N 0.844 121.215 120.400 -0.049 0.000 2.811 204 D HA -0.215 4.425 4.640 -0.000 0.000 0.231 204 D C 0.689 176.959 176.300 -0.049 0.000 1.157 204 D CA 0.654 54.623 54.000 -0.051 0.000 0.716 204 D CB -0.830 39.942 40.800 -0.047 0.000 1.077 204 D HN 0.343 nan 8.370 nan 0.000 0.428 205 L N -0.375 120.816 121.223 -0.054 0.000 2.156 205 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 205 L C 2.696 179.669 176.870 0.172 0.000 1.095 205 L CA 0.595 55.441 54.840 0.011 0.000 0.770 205 L CB -0.156 41.709 42.059 -0.323 0.000 0.914 205 L HN 0.183 nan 8.230 nan 0.000 0.439 206 L N -0.385 120.917 121.223 0.131 0.000 2.017 206 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 206 L C 2.579 179.499 176.870 0.084 0.000 1.073 206 L CA 1.454 56.368 54.840 0.123 0.000 0.745 206 L CB -0.545 41.528 42.059 0.022 0.000 0.894 206 L HN 0.196 nan 8.230 nan 0.000 0.432 207 K N -0.349 120.064 120.400 0.022 0.000 2.002 207 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 207 K C 2.118 178.682 176.600 -0.059 0.000 1.048 207 K CA 1.919 58.199 56.287 -0.012 0.000 0.930 207 K CB -0.460 32.021 32.500 -0.031 0.000 0.714 207 K HN 0.226 nan 8.250 nan 0.000 0.438 208 T N 0.746 115.220 114.554 -0.134 0.000 2.720 208 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 208 T C 1.179 175.588 174.700 -0.484 0.000 1.037 208 T CA 1.391 63.270 62.100 -0.368 0.000 1.144 208 T CB -0.187 68.350 68.868 -0.551 0.000 0.864 208 T HN 0.091 nan 8.240 nan 0.000 0.444 209 F N 0.621 120.594 119.950 0.038 0.000 2.641 209 F HA 0.423 4.949 4.527 -0.000 0.000 0.302 209 F C 0.906 176.753 175.800 0.079 0.000 1.098 209 F CA -0.688 57.352 58.000 0.066 0.000 1.318 209 F CB -0.265 38.797 39.000 0.104 0.000 1.035 209 F HN -0.121 nan 8.300 nan 0.000 0.551 210 R N 0.738 121.330 120.500 0.153 0.000 3.416 210 R HA -0.204 4.136 4.340 -0.000 0.000 0.263 210 R C -0.575 175.814 176.300 0.148 0.000 1.053 210 R CA 0.308 56.479 56.100 0.118 0.000 0.705 210 R CB -2.437 27.915 30.300 0.087 0.000 1.124 210 R HN 0.309 nan 8.270 nan 0.000 0.444 211 I N 0.772 121.452 120.570 0.184 0.000 2.337 211 I HA 0.027 4.197 4.170 -0.000 0.000 0.291 211 I C 1.211 177.411 176.117 0.138 0.000 1.046 211 I CA -0.039 61.368 61.300 0.178 0.000 1.324 211 I CB 1.510 39.653 38.000 0.237 0.000 1.409 211 I HN 0.102 nan 8.210 nan 0.000 0.494 212 S N 4.154 119.928 115.700 0.123 0.000 2.546 212 S HA 0.002 4.472 4.470 -0.000 0.000 0.290 212 S C 1.396 176.091 174.600 0.158 0.000 1.290 212 S CA -0.231 58.037 58.200 0.114 0.000 1.069 212 S CB 0.761 64.015 63.200 0.090 0.000 0.846 212 S HN 0.698 nan 8.310 nan 0.000 0.495 213 S N 3.802 119.595 115.700 0.154 0.000 2.370 213 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 213 S C 1.411 176.113 174.600 0.169 0.000 1.033 213 S CA 1.570 59.895 58.200 0.208 0.000 1.011 213 S CB -0.420 62.900 63.200 0.200 0.000 0.852 213 S HN 0.834 nan 8.310 nan 0.000 0.457 214 D N 0.847 121.314 120.400 0.112 0.000 2.097 214 D HA -0.066 4.574 4.640 -0.000 0.000 0.195 214 D C 2.063 178.426 176.300 0.104 0.000 0.989 214 D CA 1.326 55.376 54.000 0.083 0.000 0.827 214 D CB -0.777 40.064 40.800 0.069 0.000 0.966 214 D HN 0.332 nan 8.370 nan 0.000 0.456 215 T N 0.767 115.393 114.554 0.120 0.000 2.746 215 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 215 T C 1.714 176.494 174.700 0.133 0.000 1.039 215 T CA 0.580 62.746 62.100 0.111 0.000 1.142 215 T CB -0.462 68.457 68.868 0.084 0.000 0.866 215 T HN 0.078 nan 8.240 nan 0.000 0.444 216 F N 1.861 121.821 119.950 0.018 0.000 2.069 216 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 216 F C 2.007 177.821 175.800 0.024 0.000 1.113 216 F CA 1.061 59.059 58.000 -0.004 0.000 1.214 216 F CB -0.347 38.659 39.000 0.010 0.000 0.978 216 F HN 0.020 nan 8.300 nan 0.000 0.474 217 I N 0.032 120.671 120.570 0.114 0.000 2.226 217 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 217 I C 2.297 178.397 176.117 -0.028 0.000 1.100 217 I CA 1.836 63.139 61.300 0.004 0.000 1.374 217 I CB -1.864 36.131 38.000 -0.009 0.000 1.057 217 I HN 0.190 nan 8.210 nan 0.000 0.413 218 T N 0.229 114.790 114.554 0.011 0.000 2.746 218 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 218 T C 1.874 176.547 174.700 -0.044 0.000 1.039 218 T CA 1.455 63.556 62.100 0.003 0.000 1.142 218 T CB -0.621 68.276 68.868 0.049 0.000 0.866 218 T HN 0.314 nan 8.240 nan 0.000 0.444 219 Y N 1.421 121.628 120.300 -0.154 0.000 2.145 219 Y HA -0.144 4.406 4.550 -0.000 0.000 0.286 219 Y C 2.342 178.091 175.900 -0.252 0.000 1.145 219 Y CA 1.339 59.318 58.100 -0.201 0.000 1.148 219 Y CB -0.261 38.040 38.460 -0.264 0.000 0.981 219 Y HN 0.011 nan 8.280 nan 0.000 0.507 220 M N -0.453 118.995 119.600 -0.254 0.000 2.132 220 M HA -0.209 4.271 4.480 -0.000 0.000 0.263 220 M C 2.255 178.392 176.300 -0.271 0.000 1.065 220 M CA 1.613 56.718 55.300 -0.324 0.000 1.122 220 M CB -1.022 31.303 32.600 -0.458 0.000 1.365 220 M HN 0.457 nan 8.290 nan 0.000 0.411 221 M N -0.693 118.780 119.600 -0.212 0.000 2.108 221 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 221 M C 1.991 178.188 176.300 -0.172 0.000 1.066 221 M CA 1.724 56.911 55.300 -0.189 0.000 1.107 221 M CB -0.679 31.842 32.600 -0.131 0.000 1.356 221 M HN 0.245 nan 8.290 nan 0.000 0.406 222 T N 0.740 115.174 114.554 -0.201 0.000 2.857 222 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 222 T C 1.644 176.252 174.700 -0.153 0.000 1.048 222 T CA 0.881 62.890 62.100 -0.150 0.000 1.139 222 T CB -0.216 68.542 68.868 -0.184 0.000 0.874 222 T HN 0.229 nan 8.240 nan 0.000 0.455 223 L N 1.651 122.634 121.223 -0.400 0.000 2.012 223 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 223 L C 2.467 179.338 176.870 0.001 0.000 1.073 223 L CA 2.027 56.675 54.840 -0.321 0.000 0.748 223 L CB -0.614 41.182 42.059 -0.439 0.000 0.891 223 L HN 0.276 nan 8.230 nan 0.000 0.431 224 E N -0.813 119.363 120.200 -0.041 0.000 2.085 224 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 224 E C 1.634 178.283 176.600 0.082 0.000 0.994 224 E CA 1.598 58.015 56.400 0.029 0.000 0.801 224 E CB -0.132 29.493 29.700 -0.126 0.000 0.743 224 E HN 0.550 nan 8.360 nan 0.000 0.453 225 D N -0.530 119.879 120.400 0.014 0.000 2.263 225 D HA -0.136 4.504 4.640 -0.000 0.000 0.208 225 D C 1.097 177.382 176.300 -0.025 0.000 0.971 225 D CA 0.961 54.951 54.000 -0.016 0.000 0.867 225 D CB -0.195 40.572 40.800 -0.056 0.000 0.929 225 D HN 0.404 nan 8.370 nan 0.000 0.492 226 H N -1.625 117.429 119.070 -0.027 0.000 2.539 226 H HA 0.109 4.665 4.556 -0.000 0.000 0.267 226 H C -0.235 175.079 175.328 -0.025 0.000 0.982 226 H CA 0.007 56.029 56.048 -0.042 0.000 1.146 226 H CB -0.051 29.637 29.762 -0.123 0.000 1.382 226 H HN 0.104 nan 8.280 nan 0.000 0.577 227 Y N 0.782 121.146 120.300 0.107 0.000 2.319 227 Y HA 0.083 4.633 4.550 -0.000 0.000 0.328 227 Y C 0.619 176.627 175.900 0.180 0.000 1.133 227 Y CA -0.217 57.951 58.100 0.114 0.000 1.265 227 Y CB 0.431 38.890 38.460 -0.002 0.000 1.218 227 Y HN 0.236 nan 8.280 nan 0.000 0.508 228 H N 1.609 120.750 119.070 0.119 0.000 2.800 228 H HA 0.065 4.620 4.556 -0.000 0.000 0.291 228 H C 0.843 176.203 175.328 0.053 0.000 1.076 228 H CA 0.121 56.206 56.048 0.061 0.000 1.452 228 H CB 1.103 30.904 29.762 0.066 0.000 1.461 228 H HN 0.818 nan 8.280 nan 0.000 0.488 229 S N 1.847 117.609 115.700 0.102 0.000 2.453 229 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 229 S C 1.290 175.912 174.600 0.037 0.000 1.005 229 S CA 0.953 59.176 58.200 0.038 0.000 0.949 229 S CB 0.023 63.212 63.200 -0.018 0.000 0.774 229 S HN 0.749 nan 8.310 nan 0.000 0.510 230 D N 1.164 121.599 120.400 0.058 0.000 2.328 230 D HA 0.077 4.717 4.640 -0.000 0.000 0.226 230 D C 0.127 176.473 176.300 0.076 0.000 1.066 230 D CA -0.142 53.888 54.000 0.050 0.000 0.861 230 D CB -0.304 40.515 40.800 0.033 0.000 0.912 230 D HN 0.309 nan 8.370 nan 0.000 0.521 231 V N 1.129 121.107 119.914 0.107 0.000 2.407 231 V HA 0.454 4.574 4.120 -0.000 0.000 0.278 231 V C 1.420 177.539 176.094 0.042 0.000 1.037 231 V CA -0.218 62.136 62.300 0.090 0.000 0.900 231 V CB 1.172 33.068 31.823 0.122 0.000 0.983 231 V HN 0.213 nan 8.190 nan 0.000 0.459 232 A N 4.020 126.851 122.820 0.018 0.000 1.968 232 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 232 A C 1.719 179.307 177.584 0.007 0.000 1.169 232 A CA 1.628 53.666 52.037 0.001 0.000 0.638 232 A CB -0.238 18.751 19.000 -0.018 0.000 0.812 232 A HN 0.927 nan 8.150 nan 0.000 0.446 233 Y N -1.119 119.062 120.300 -0.199 0.000 2.569 233 Y HA 0.211 4.761 4.550 0.000 0.000 0.278 233 Y C 0.945 176.614 175.900 -0.385 0.000 1.130 233 Y CA 0.465 58.374 58.100 -0.318 0.000 1.280 233 Y CB 0.173 38.277 38.460 -0.594 0.000 1.379 233 Y HN 0.351 nan 8.280 nan 0.000 0.508 234 H N 2.142 121.134 119.070 -0.129 0.000 3.775 234 H HA 0.146 4.701 4.556 -0.000 0.000 0.200 234 H C -0.699 174.619 175.328 -0.015 0.000 1.655 234 H CA -0.023 55.895 56.048 -0.217 0.000 1.359 234 H CB -1.075 28.343 29.762 -0.574 0.000 1.643 234 H HN 0.404 nan 8.280 nan 0.000 0.706 235 N N -1.788 116.925 118.700 0.021 0.000 2.815 235 N HA 0.080 4.820 4.740 -0.000 0.000 0.315 235 N C 1.177 176.585 175.510 -0.170 0.000 1.320 235 N CA -0.371 52.729 53.050 0.084 0.000 0.846 235 N CB 0.507 39.002 38.487 0.015 0.000 1.344 235 N HN 0.034 nan 8.380 nan 0.000 0.593 236 S N -0.878 114.649 115.700 -0.289 0.000 2.442 236 S HA -0.147 4.323 4.470 -0.000 0.000 0.236 236 S C 1.509 175.835 174.600 -0.456 0.000 1.007 236 S CA 0.582 58.387 58.200 -0.658 0.000 0.965 236 S CB -0.583 62.363 63.200 -0.423 0.000 0.773 236 S HN 0.508 nan 8.310 nan 0.000 0.504 237 L N 1.498 122.549 121.223 -0.286 0.000 2.093 237 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 237 L C 2.442 179.209 176.870 -0.171 0.000 1.085 237 L CA 2.258 56.958 54.840 -0.234 0.000 0.755 237 L CB -0.947 40.961 42.059 -0.252 0.000 0.904 237 L HN 0.528 nan 8.230 nan 0.000 0.435 238 H N -0.432 118.443 119.070 -0.325 0.000 2.353 238 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 238 H C 2.041 177.151 175.328 -0.363 0.000 1.090 238 H CA 1.759 57.508 56.048 -0.499 0.000 1.327 238 H CB -0.175 29.141 29.762 -0.743 0.000 1.383 238 H HN 0.401 nan 8.280 nan 0.000 0.508 239 A N 0.969 123.455 122.820 -0.557 0.000 1.902 239 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 239 A C 2.671 180.041 177.584 -0.357 0.000 1.181 239 A CA 1.862 53.599 52.037 -0.499 0.000 0.623 239 A CB -1.428 17.067 19.000 -0.841 0.000 0.818 239 A HN 0.637 nan 8.150 nan 0.000 0.443 240 A N 0.080 122.699 122.820 -0.336 0.000 1.883 240 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 240 A C 1.864 179.339 177.584 -0.181 0.000 1.186 240 A CA 2.339 54.251 52.037 -0.209 0.000 0.624 240 A CB -0.806 18.083 19.000 -0.186 0.000 0.822 240 A HN 0.564 nan 8.150 nan 0.000 0.444 241 D N -0.566 119.697 120.400 -0.228 0.000 2.123 241 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 241 D C 1.730 177.859 176.300 -0.285 0.000 0.992 241 D CA 1.657 55.517 54.000 -0.233 0.000 0.833 241 D CB -0.135 40.493 40.800 -0.286 0.000 0.954 241 D HN 0.151 nan 8.370 nan 0.000 0.455 242 V N 0.482 120.174 119.914 -0.369 0.000 2.548 242 V HA -0.104 4.016 4.120 -0.000 0.000 0.249 242 V C 2.504 178.490 176.094 -0.180 0.000 1.055 242 V CA 1.513 63.620 62.300 -0.321 0.000 1.065 242 V CB -0.716 30.841 31.823 -0.445 0.000 0.681 242 V HN 0.337 nan 8.190 nan 0.000 0.462 243 A N -0.751 121.992 122.820 -0.129 0.000 1.898 243 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 243 A C 2.259 179.868 177.584 0.042 0.000 1.181 243 A CA 1.729 53.756 52.037 -0.017 0.000 0.620 243 A CB -0.501 18.509 19.000 0.016 0.000 0.819 243 A HN 0.473 nan 8.150 nan 0.000 0.442 244 Q N 0.277 120.082 119.800 0.008 0.000 2.079 244 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 244 Q C 2.227 178.284 176.000 0.094 0.000 0.974 244 Q CA 1.943 57.788 55.803 0.071 0.000 0.840 244 Q CB -0.251 28.497 28.738 0.015 0.000 0.898 244 Q HN 0.586 nan 8.270 nan 0.000 0.430 245 S N 0.112 115.790 115.700 -0.036 0.000 2.368 245 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 245 S C 1.983 176.683 174.600 0.166 0.000 1.030 245 S CA 1.676 59.862 58.200 -0.024 0.000 0.999 245 S CB -0.421 62.640 63.200 -0.232 0.000 0.844 245 S HN 0.475 nan 8.310 nan 0.000 0.459 246 T N 0.782 115.384 114.554 0.079 0.000 2.746 246 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 246 T C 1.715 176.495 174.700 0.133 0.000 1.039 246 T CA 1.815 63.960 62.100 0.074 0.000 1.142 246 T CB -0.506 68.370 68.868 0.013 0.000 0.866 246 T HN 0.632 nan 8.240 nan 0.000 0.444 247 H N 1.080 120.198 119.070 0.081 0.000 2.352 247 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 247 H C 1.939 177.349 175.328 0.135 0.000 1.097 247 H CA 1.597 57.702 56.048 0.096 0.000 1.311 247 H CB -0.595 29.223 29.762 0.093 0.000 1.377 247 H HN 0.160 nan 8.280 nan 0.000 0.504 248 V N 0.670 120.605 119.914 0.036 0.000 2.307 248 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 248 V C 2.737 178.898 176.094 0.112 0.000 1.045 248 V CA 1.820 64.160 62.300 0.067 0.000 1.024 248 V CB -0.654 31.379 31.823 0.350 0.000 0.651 248 V HN 0.410 nan 8.190 nan 0.000 0.449 249 L N -0.711 120.631 121.223 0.198 0.000 2.131 249 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 249 L C 2.373 179.367 176.870 0.206 0.000 1.092 249 L CA 1.245 56.208 54.840 0.206 0.000 0.759 249 L CB -0.526 41.619 42.059 0.143 0.000 0.903 249 L HN 0.304 nan 8.230 nan 0.000 0.435 250 L N -1.046 120.250 121.223 0.123 0.000 2.191 250 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 250 L C 2.164 179.122 176.870 0.146 0.000 1.103 250 L CA 0.874 55.796 54.840 0.137 0.000 0.769 250 L CB -0.240 41.860 42.059 0.069 0.000 0.908 250 L HN 0.134 nan 8.230 nan 0.000 0.438 251 S N -1.661 114.072 115.700 0.056 0.000 2.605 251 S HA -0.001 4.469 4.470 -0.000 0.000 0.217 251 S C 0.845 175.480 174.600 0.058 0.000 0.958 251 S CA -0.051 58.170 58.200 0.036 0.000 0.919 251 S CB -0.147 63.025 63.200 -0.047 0.000 0.780 251 S HN 0.331 nan 8.310 nan 0.000 0.507 252 T N 3.264 117.879 114.554 0.102 0.000 2.934 252 T HA 0.076 4.426 4.350 -0.000 0.000 0.306 252 T C -1.668 173.058 174.700 0.043 0.000 1.042 252 T CA -1.306 60.845 62.100 0.084 0.000 1.145 252 T CB 0.683 69.640 68.868 0.148 0.000 0.982 252 T HN 0.028 nan 8.240 nan 0.000 0.544 253 P HA -0.096 nan 4.420 nan 0.000 0.216 253 P C 1.316 178.599 177.300 -0.029 0.000 1.153 253 P CA 1.443 64.537 63.100 -0.009 0.000 0.858 253 P CB -0.067 31.623 31.700 -0.017 0.000 0.789 254 A N -1.059 121.732 122.820 -0.048 0.000 2.076 254 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 254 A C 1.862 179.388 177.584 -0.096 0.000 1.160 254 A CA 1.410 53.396 52.037 -0.086 0.000 0.653 254 A CB -1.442 17.479 19.000 -0.131 0.000 0.801 254 A HN 0.201 nan 8.150 nan 0.000 0.455 255 L N -0.557 120.633 121.223 -0.055 0.000 2.769 255 L HA 0.164 4.504 4.340 -0.000 0.000 0.240 255 L C 0.089 176.908 176.870 -0.084 0.000 1.163 255 L CA -0.458 54.331 54.840 -0.085 0.000 0.962 255 L CB -0.202 41.902 42.059 0.075 0.000 1.258 255 L HN 0.218 nan 8.230 nan 0.000 0.513 256 D N 0.982 121.353 120.400 -0.049 0.000 2.533 256 D HA 0.189 4.829 4.640 -0.000 0.000 0.236 256 D C 1.281 177.542 176.300 -0.064 0.000 1.137 256 D CA 1.052 55.033 54.000 -0.030 0.000 0.867 256 D CB 0.809 41.595 40.800 -0.023 0.000 1.170 256 D HN 0.282 nan 8.370 nan 0.000 0.474 257 A N 2.211 125.008 122.820 -0.038 0.000 3.132 257 A HA -0.256 4.064 4.320 -0.000 0.000 0.266 257 A C 1.737 179.255 177.584 -0.110 0.000 1.216 257 A CA 1.277 53.286 52.037 -0.047 0.000 0.985 257 A CB -1.987 16.988 19.000 -0.041 0.000 1.102 257 A HN 0.467 nan 8.150 nan 0.000 0.833 258 V N -1.706 118.065 119.914 -0.239 0.000 2.453 258 V HA 0.014 4.133 4.120 -0.000 0.000 0.247 258 V C 1.195 177.021 176.094 -0.447 0.000 1.048 258 V CA 1.969 63.994 62.300 -0.460 0.000 1.049 258 V CB -0.484 30.854 31.823 -0.808 0.000 0.672 258 V HN 0.537 nan 8.190 nan 0.000 0.457 259 F N 0.585 120.553 119.950 0.031 0.000 2.422 259 F HA 0.471 4.998 4.527 -0.000 0.000 0.333 259 F C 0.979 176.809 175.800 0.050 0.000 1.095 259 F CA -1.127 56.900 58.000 0.046 0.000 1.038 259 F CB 0.684 39.717 39.000 0.055 0.000 1.156 259 F HN -0.060 nan 8.300 nan 0.000 0.483 260 T N -1.881 112.829 114.554 0.260 0.000 2.802 260 T HA 0.052 4.402 4.350 -0.000 0.000 0.305 260 T C 0.812 175.632 174.700 0.200 0.000 1.053 260 T CA -0.604 61.607 62.100 0.184 0.000 1.058 260 T CB 0.682 69.647 68.868 0.161 0.000 0.988 260 T HN 0.517 nan 8.240 nan 0.000 0.539 261 D N 0.197 120.707 120.400 0.183 0.000 2.144 261 D HA -0.065 4.575 4.640 -0.000 0.000 0.199 261 D C 1.877 178.408 176.300 0.385 0.000 0.984 261 D CA 0.718 54.865 54.000 0.246 0.000 0.834 261 D CB -0.313 40.572 40.800 0.143 0.000 0.955 261 D HN 0.454 nan 8.370 nan 0.000 0.465 262 L N 1.173 122.614 121.223 0.365 0.000 2.046 262 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 262 L C 1.939 178.818 176.870 0.016 0.000 1.077 262 L CA 1.675 56.590 54.840 0.124 0.000 0.747 262 L CB -0.268 41.848 42.059 0.095 0.000 0.896 262 L HN -0.046 nan 8.230 nan 0.000 0.432 263 E N -0.466 119.790 120.200 0.093 0.000 2.077 263 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 263 E C 2.259 178.847 176.600 -0.019 0.000 0.989 263 E CA 1.667 58.102 56.400 0.058 0.000 0.800 263 E CB -0.220 29.574 29.700 0.156 0.000 0.746 263 E HN 0.540 nan 8.360 nan 0.000 0.452 264 I N 0.713 121.301 120.570 0.031 0.000 2.179 264 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 264 I C 2.444 178.552 176.117 -0.015 0.000 1.088 264 I CA 0.569 61.871 61.300 0.004 0.000 1.357 264 I CB -0.158 37.884 38.000 0.070 0.000 1.051 264 I HN 0.141 nan 8.210 nan 0.000 0.409 265 L N 1.190 122.391 121.223 -0.036 0.000 1.989 265 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 265 L C 2.595 179.474 176.870 0.015 0.000 1.071 265 L CA 2.289 57.066 54.840 -0.105 0.000 0.749 265 L CB -0.877 40.969 42.059 -0.355 0.000 0.890 265 L HN 0.213 nan 8.230 nan 0.000 0.431 266 A N -0.441 122.356 122.820 -0.038 0.000 1.892 266 A HA -0.202 4.117 4.320 -0.000 0.000 0.218 266 A C 2.458 180.126 177.584 0.140 0.000 1.188 266 A CA 2.414 54.481 52.037 0.050 0.000 0.631 266 A CB -1.373 17.635 19.000 0.013 0.000 0.822 266 A HN 0.636 nan 8.150 nan 0.000 0.447 267 A N -0.277 122.574 122.820 0.052 0.000 1.877 267 A HA -0.061 4.258 4.320 -0.000 0.000 0.216 267 A C 2.136 179.775 177.584 0.091 0.000 1.186 267 A CA 1.570 53.624 52.037 0.028 0.000 0.620 267 A CB -0.627 18.323 19.000 -0.084 0.000 0.822 267 A HN 0.516 nan 8.150 nan 0.000 0.443 268 I N -2.037 118.615 120.570 0.137 0.000 2.252 268 I HA -0.194 3.975 4.170 -0.000 0.000 0.245 268 I C 2.330 178.631 176.117 0.308 0.000 1.102 268 I CA 1.388 62.815 61.300 0.212 0.000 1.385 268 I CB -0.390 37.758 38.000 0.247 0.000 1.064 268 I HN 0.400 nan 8.210 nan 0.000 0.414 269 F N 2.004 122.097 119.950 0.238 0.000 2.095 269 F HA -0.291 4.236 4.527 -0.000 0.000 0.298 269 F C 2.521 178.410 175.800 0.149 0.000 1.104 269 F CA 1.495 59.635 58.000 0.235 0.000 1.232 269 F CB -0.443 38.725 39.000 0.280 0.000 0.987 269 F HN 0.023 nan 8.300 nan 0.000 0.475 270 A N 0.515 123.459 122.820 0.206 0.000 1.873 270 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 270 A C 2.457 180.059 177.584 0.030 0.000 1.193 270 A CA 2.393 54.482 52.037 0.086 0.000 0.629 270 A CB -1.713 17.367 19.000 0.133 0.000 0.826 270 A HN 0.556 nan 8.150 nan 0.000 0.447 271 A N -0.305 122.529 122.820 0.022 0.000 1.908 271 A HA 0.086 4.406 4.320 -0.000 0.000 0.218 271 A C 2.540 180.179 177.584 0.092 0.000 1.181 271 A CA 2.469 54.495 52.037 -0.019 0.000 0.627 271 A CB -1.131 17.836 19.000 -0.056 0.000 0.818 271 A HN 1.209 nan 8.150 nan 0.000 0.445 272 A N 0.420 123.245 122.820 0.008 0.000 1.908 272 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 272 A C 2.089 179.650 177.584 -0.038 0.000 1.181 272 A CA 1.670 53.682 52.037 -0.041 0.000 0.627 272 A CB -0.748 18.216 19.000 -0.060 0.000 0.818 272 A HN 1.105 nan 8.150 nan 0.000 0.445 273 I N -2.989 117.480 120.570 -0.168 0.000 3.578 273 I HA -0.006 4.163 4.170 -0.000 0.000 0.295 273 I C 2.004 178.070 176.117 -0.085 0.000 1.280 273 I CA 0.955 62.145 61.300 -0.183 0.000 1.347 273 I CB -0.578 37.153 38.000 -0.448 0.000 1.051 273 I HN 0.513 nan 8.210 nan 0.000 0.460 274 H N 0.339 119.366 119.070 -0.072 0.000 2.518 274 H HA -0.069 4.487 4.556 -0.000 0.000 0.289 274 H C 0.111 175.292 175.328 -0.244 0.000 1.051 274 H CA 1.240 57.255 56.048 -0.055 0.000 1.280 274 H CB -0.208 29.549 29.762 -0.009 0.000 1.380 274 H HN 0.395 nan 8.280 nan 0.000 0.566 275 D N 1.146 121.002 120.400 -0.906 0.000 2.599 275 D HA 0.125 4.765 4.640 -0.000 0.000 0.249 275 D C -0.191 175.544 176.300 -0.942 0.000 1.313 275 D CA -0.272 53.033 54.000 -1.158 0.000 0.815 275 D CB 0.865 41.407 40.800 -0.430 0.000 1.077 275 D HN 0.115 nan 8.370 nan 0.000 0.492 276 V N 1.289 120.702 119.914 -0.836 0.000 2.655 276 V HA 0.034 4.154 4.120 -0.000 0.000 0.300 276 V C 0.665 176.523 176.094 -0.393 0.000 1.044 276 V CA 0.596 62.248 62.300 -1.080 0.000 1.095 276 V CB 0.969 32.375 31.823 -0.695 0.000 0.952 276 V HN 0.352 nan 8.190 nan 0.000 0.485 277 D N 2.991 123.166 120.400 -0.375 0.000 2.981 277 D HA -0.217 4.423 4.640 -0.000 0.000 0.223 277 D C 0.085 176.345 176.300 -0.067 0.000 1.151 277 D CA 1.206 55.199 54.000 -0.012 0.000 0.827 277 D CB -1.517 39.400 40.800 0.194 0.000 1.101 277 D HN 0.866 nan 8.370 nan 0.000 0.426 278 H N 0.031 118.953 119.070 -0.247 0.000 2.848 278 H HA 0.181 4.737 4.556 -0.000 0.000 0.317 278 H C -1.554 173.518 175.328 -0.426 0.000 1.046 278 H CA -0.556 55.412 56.048 -0.133 0.000 1.470 278 H CB 1.316 31.027 29.762 -0.085 0.000 1.483 278 H HN 0.119 nan 8.280 nan 0.000 0.548 279 P HA 0.102 nan 4.420 nan 0.000 0.249 279 P C 0.569 177.936 177.300 0.111 0.000 1.229 279 P CA 1.039 64.103 63.100 -0.059 0.000 0.788 279 P CB 0.546 32.240 31.700 -0.010 0.000 1.072 280 G N -0.145 108.872 108.800 0.362 0.000 2.132 280 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.234 280 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.234 280 G C -0.010 174.973 174.900 0.138 0.000 0.989 280 G CA 0.057 45.296 45.100 0.231 0.000 0.676 280 G HN 0.567 nan 8.290 nan 0.000 0.522 281 V N -2.317 117.669 119.914 0.120 0.000 3.040 281 V HA 0.965 5.085 4.120 -0.000 0.000 0.312 281 V C 0.510 176.662 176.094 0.095 0.000 1.115 281 V CA -0.094 62.181 62.300 -0.041 0.000 0.998 281 V CB 1.593 33.162 31.823 -0.423 0.000 1.042 281 V HN 1.402 nan 8.190 nan 0.000 0.433 282 S N 1.457 117.223 115.700 0.110 0.000 2.645 282 S HA 0.308 4.778 4.470 -0.000 0.000 0.266 282 S C 0.783 175.448 174.600 0.108 0.000 1.258 282 S CA -0.173 58.101 58.200 0.124 0.000 0.990 282 S CB 0.585 63.845 63.200 0.099 0.000 0.967 282 S HN 0.816 nan 8.310 nan 0.000 0.556 283 N N 0.753 119.490 118.700 0.062 0.000 2.094 283 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 283 N C 1.721 177.270 175.510 0.065 0.000 1.023 283 N CA 1.604 54.677 53.050 0.040 0.000 0.857 283 N CB -0.710 37.791 38.487 0.022 0.000 1.013 283 N HN 0.744 nan 8.380 nan 0.000 0.426 284 Q N 0.077 119.922 119.800 0.075 0.000 2.119 284 Q HA -0.017 4.323 4.340 -0.000 0.000 0.201 284 Q C 1.821 177.874 176.000 0.089 0.000 0.972 284 Q CA 1.008 56.849 55.803 0.063 0.000 0.847 284 Q CB -0.544 28.222 28.738 0.047 0.000 0.903 284 Q HN 0.381 nan 8.270 nan 0.000 0.433 285 F N -0.104 119.844 119.950 -0.003 0.000 2.102 285 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 285 F C 1.534 177.333 175.800 -0.002 0.000 1.105 285 F CA 1.357 59.359 58.000 0.004 0.000 1.239 285 F CB -0.171 38.841 39.000 0.019 0.000 0.991 285 F HN 0.092 nan 8.300 nan 0.000 0.474 286 L N -0.158 121.198 121.223 0.222 0.000 2.079 286 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 286 L C 2.455 179.315 176.870 -0.016 0.000 1.081 286 L CA 1.400 56.296 54.840 0.093 0.000 0.752 286 L CB -0.695 41.411 42.059 0.078 0.000 0.896 286 L HN 0.214 nan 8.230 nan 0.000 0.433 287 I N -0.214 120.347 120.570 -0.014 0.000 2.233 287 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 287 I C 2.042 178.117 176.117 -0.071 0.000 1.093 287 I CA 1.028 62.311 61.300 -0.029 0.000 1.380 287 I CB -0.325 37.669 38.000 -0.010 0.000 1.067 287 I HN 0.303 nan 8.210 nan 0.000 0.413 288 N N 0.315 118.950 118.700 -0.109 0.000 2.381 288 N HA -0.115 4.625 4.740 -0.000 0.000 0.182 288 N C 1.590 176.977 175.510 -0.204 0.000 1.025 288 N CA 1.719 54.680 53.050 -0.148 0.000 0.888 288 N CB -0.413 37.976 38.487 -0.164 0.000 0.965 288 N HN 0.445 nan 8.380 nan 0.000 0.438 289 T N -2.457 111.935 114.554 -0.271 0.000 3.122 289 T HA 0.134 4.484 4.350 -0.000 0.000 0.250 289 T C 0.143 174.760 174.700 -0.137 0.000 1.067 289 T CA -0.474 61.467 62.100 -0.265 0.000 0.966 289 T CB -0.181 68.446 68.868 -0.402 0.000 1.002 289 T HN 0.048 nan 8.240 nan 0.000 0.542 290 N N 2.527 121.166 118.700 -0.102 0.000 2.714 290 N HA -0.162 4.578 4.740 -0.000 0.000 0.252 290 N C 0.087 175.567 175.510 -0.050 0.000 1.014 290 N CA 1.014 54.026 53.050 -0.063 0.000 0.735 290 N CB -1.653 36.801 38.487 -0.055 0.000 0.924 290 N HN 0.888 nan 8.380 nan 0.000 0.540 291 S N -1.060 114.613 115.700 -0.044 0.000 2.589 291 S HA 0.169 4.639 4.470 -0.000 0.000 0.265 291 S C 1.359 175.941 174.600 -0.031 0.000 1.342 291 S CA -0.314 57.872 58.200 -0.024 0.000 1.005 291 S CB 1.869 65.071 63.200 0.003 0.000 0.909 291 S HN 0.296 nan 8.310 nan 0.000 0.555 292 E N 0.772 120.952 120.200 -0.034 0.000 2.085 292 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 292 E C 1.705 178.262 176.600 -0.073 0.000 0.994 292 E CA 1.601 57.970 56.400 -0.053 0.000 0.801 292 E CB -0.525 29.144 29.700 -0.051 0.000 0.743 292 E HN 0.729 nan 8.360 nan 0.000 0.453 293 L N -0.434 120.749 121.223 -0.067 0.000 2.017 293 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 293 L C 2.463 179.353 176.870 0.034 0.000 1.073 293 L CA 1.207 56.025 54.840 -0.037 0.000 0.745 293 L CB -0.594 41.420 42.059 -0.076 0.000 0.894 293 L HN 0.216 nan 8.230 nan 0.000 0.432 294 A N -0.057 122.771 122.820 0.013 0.000 1.933 294 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 294 A C 2.231 179.816 177.584 0.002 0.000 1.175 294 A CA 1.336 53.389 52.037 0.026 0.000 0.628 294 A CB -0.607 18.395 19.000 0.003 0.000 0.814 294 A HN 0.363 nan 8.150 nan 0.000 0.444 295 L N -1.799 119.403 121.223 -0.035 0.000 2.093 295 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 295 L C 2.715 179.525 176.870 -0.099 0.000 1.085 295 L CA 1.560 56.368 54.840 -0.054 0.000 0.755 295 L CB -0.378 41.647 42.059 -0.056 0.000 0.904 295 L HN 0.483 nan 8.230 nan 0.000 0.435 296 M N -0.877 118.619 119.600 -0.172 0.000 2.117 296 M HA -0.216 4.264 4.480 -0.000 0.000 0.262 296 M C 1.335 177.382 176.300 -0.423 0.000 1.065 296 M CA 1.980 57.061 55.300 -0.364 0.000 1.114 296 M CB -0.202 32.049 32.600 -0.582 0.000 1.361 296 M HN 0.097 nan 8.290 nan 0.000 0.408 297 Y N 0.338 120.624 120.300 -0.023 0.000 2.555 297 Y HA 0.330 4.880 4.550 -0.000 0.000 0.259 297 Y C 0.395 176.286 175.900 -0.015 0.000 1.179 297 Y CA -0.651 57.439 58.100 -0.016 0.000 1.230 297 Y CB -0.370 38.077 38.460 -0.022 0.000 1.146 297 Y HN 0.315 nan 8.280 nan 0.000 0.526 298 N N 1.243 119.988 118.700 0.076 0.000 2.735 298 N HA -0.243 4.496 4.740 -0.000 0.000 0.248 298 N C -0.588 174.953 175.510 0.053 0.000 1.083 298 N CA 1.437 54.515 53.050 0.047 0.000 0.703 298 N CB -1.135 37.376 38.487 0.040 0.000 1.005 298 N HN 0.477 nan 8.380 nan 0.000 0.550 299 D N -2.055 118.381 120.400 0.060 0.000 3.046 299 D HA -0.219 4.421 4.640 -0.000 0.000 0.210 299 D C 0.121 176.445 176.300 0.039 0.000 1.124 299 D CA 1.796 55.820 54.000 0.041 0.000 0.986 299 D CB -0.839 39.972 40.800 0.020 0.000 1.118 299 D HN 0.742 nan 8.370 nan 0.000 0.416 300 E N 0.082 120.315 120.200 0.055 0.000 2.129 300 E HA 0.508 4.858 4.350 -0.000 0.000 0.268 300 E C -0.307 176.292 176.600 -0.001 0.000 0.900 300 E CA -0.455 55.963 56.400 0.030 0.000 0.755 300 E CB 0.909 30.631 29.700 0.036 0.000 1.117 300 E HN 0.015 nan 8.360 nan 0.000 0.410 301 S N 2.654 118.343 115.700 -0.019 0.000 3.477 301 S HA -0.171 4.299 4.470 -0.000 0.000 0.371 301 S C 1.184 175.699 174.600 -0.141 0.000 0.965 301 S CA 0.488 58.654 58.200 -0.057 0.000 1.239 301 S CB -1.470 61.698 63.200 -0.054 0.000 0.918 301 S HN 0.486 nan 8.310 nan 0.000 0.498 302 V N 0.533 120.387 119.914 -0.099 0.000 2.255 302 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 302 V C 2.229 178.165 176.094 -0.263 0.000 1.051 302 V CA 2.490 64.722 62.300 -0.115 0.000 1.018 302 V CB -0.463 31.359 31.823 -0.001 0.000 0.641 302 V HN 0.683 nan 8.190 nan 0.000 0.445 303 L N -0.540 120.528 121.223 -0.259 0.000 2.056 303 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 303 L C 2.579 179.005 176.870 -0.739 0.000 1.078 303 L CA 1.518 56.065 54.840 -0.488 0.000 0.749 303 L CB -0.542 41.281 42.059 -0.394 0.000 0.901 303 L HN 0.314 nan 8.230 nan 0.000 0.433 304 E N -0.226 119.770 120.200 -0.340 0.000 2.106 304 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 304 E C 2.000 178.480 176.600 -0.200 0.000 0.984 304 E CA 0.723 57.052 56.400 -0.118 0.000 0.806 304 E CB -0.162 29.549 29.700 0.020 0.000 0.750 304 E HN 0.335 nan 8.360 nan 0.000 0.458 305 N N 0.002 118.476 118.700 -0.377 0.000 2.120 305 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 305 N C 1.774 176.997 175.510 -0.478 0.000 1.024 305 N CA 1.197 53.930 53.050 -0.527 0.000 0.852 305 N CB -0.243 37.616 38.487 -1.046 0.000 1.003 305 N HN 0.259 nan 8.380 nan 0.000 0.424 306 H N 0.921 119.613 119.070 -0.631 0.000 2.353 306 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 306 H C 1.795 177.037 175.328 -0.144 0.000 1.090 306 H CA 1.739 57.630 56.048 -0.261 0.000 1.327 306 H CB -0.168 29.456 29.762 -0.231 0.000 1.383 306 H HN 0.288 nan 8.280 nan 0.000 0.508 307 H N -0.031 118.930 119.070 -0.182 0.000 2.352 307 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 307 H C 2.629 177.878 175.328 -0.131 0.000 1.097 307 H CA 1.483 57.400 56.048 -0.218 0.000 1.311 307 H CB -0.567 29.122 29.762 -0.122 0.000 1.377 307 H HN 0.353 nan 8.280 nan 0.000 0.504 308 L N 0.117 121.393 121.223 0.089 0.000 2.017 308 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 308 L C 2.885 179.912 176.870 0.261 0.000 1.073 308 L CA 1.018 55.990 54.840 0.219 0.000 0.745 308 L CB -0.517 41.671 42.059 0.216 0.000 0.894 308 L HN 0.223 nan 8.230 nan 0.000 0.432 309 A N -0.380 122.518 122.820 0.130 0.000 1.883 309 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 309 A C 2.318 179.957 177.584 0.091 0.000 1.186 309 A CA 2.027 54.157 52.037 0.156 0.000 0.624 309 A CB -0.914 18.207 19.000 0.202 0.000 0.822 309 A HN 0.204 nan 8.150 nan 0.000 0.444 310 V N -0.132 119.731 119.914 -0.084 0.000 2.343 310 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 310 V C 2.818 178.859 176.094 -0.089 0.000 1.051 310 V CA 1.973 64.187 62.300 -0.144 0.000 1.036 310 V CB -1.496 30.147 31.823 -0.299 0.000 0.654 310 V HN 0.619 nan 8.190 nan 0.000 0.451 311 G N -0.950 107.816 108.800 -0.056 0.000 2.418 311 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 311 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 311 G C 1.468 176.400 174.900 0.052 0.000 1.158 311 G CA 0.753 45.814 45.100 -0.065 0.000 0.771 311 G HN 0.471 nan 8.290 nan 0.000 0.545 312 F N 0.813 120.880 119.950 0.195 0.000 2.335 312 F HA 0.214 4.741 4.527 -0.000 0.000 0.296 312 F C 2.653 178.542 175.800 0.148 0.000 1.091 312 F CA 0.904 59.035 58.000 0.217 0.000 1.399 312 F CB 0.069 39.178 39.000 0.183 0.000 1.067 312 F HN 0.000 nan 8.300 nan 0.000 0.520 313 K N 0.331 120.879 120.400 0.247 0.000 2.152 313 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 313 K C 1.893 178.554 176.600 0.103 0.000 1.048 313 K CA 1.163 57.537 56.287 0.146 0.000 0.933 313 K CB -0.420 32.135 32.500 0.093 0.000 0.721 313 K HN 0.304 nan 8.250 nan 0.000 0.447 314 L N 0.783 122.050 121.223 0.074 0.000 2.362 314 L HA -0.121 4.219 4.340 -0.000 0.000 0.219 314 L C 1.860 178.855 176.870 0.208 0.000 1.134 314 L CA 0.615 55.481 54.840 0.044 0.000 0.807 314 L CB -0.184 41.779 42.059 -0.158 0.000 0.927 314 L HN 0.176 nan 8.230 nan 0.000 0.447 315 L N -1.074 120.289 121.223 0.234 0.000 2.492 315 L HA -0.063 4.277 4.340 -0.000 0.000 0.223 315 L C 2.400 179.335 176.870 0.108 0.000 1.132 315 L CA 0.100 55.017 54.840 0.130 0.000 0.850 315 L CB -0.280 41.813 42.059 0.055 0.000 0.966 315 L HN 0.264 nan 8.230 nan 0.000 0.454 316 Q N 0.424 120.297 119.800 0.122 0.000 2.224 316 Q HA -0.110 4.230 4.340 -0.000 0.000 0.203 316 Q C 0.727 176.778 176.000 0.085 0.000 0.970 316 Q CA 0.707 56.570 55.803 0.100 0.000 0.865 316 Q CB -0.059 28.737 28.738 0.097 0.000 0.922 316 Q HN 0.403 nan 8.270 nan 0.000 0.445 317 E N 1.158 121.414 120.200 0.093 0.000 2.289 317 E HA 0.000 4.350 4.350 -0.000 0.000 0.278 317 E C 0.495 177.155 176.600 0.101 0.000 1.032 317 E CA 0.059 56.525 56.400 0.108 0.000 0.854 317 E CB 0.704 30.476 29.700 0.120 0.000 1.046 317 E HN 0.079 nan 8.360 nan 0.000 0.409 318 E N 2.828 123.071 120.200 0.071 0.000 2.086 318 E HA -0.304 4.046 4.350 -0.000 0.000 0.200 318 E C 1.083 177.632 176.600 -0.084 0.000 1.012 318 E CA 1.725 58.099 56.400 -0.044 0.000 0.812 318 E CB -0.345 29.258 29.700 -0.161 0.000 0.743 318 E HN 0.670 nan 8.360 nan 0.000 0.453 319 H N -1.147 117.943 119.070 0.034 0.000 2.561 319 H HA 0.027 4.583 4.556 -0.000 0.000 0.278 319 H C 1.100 176.453 175.328 0.042 0.000 1.014 319 H CA 0.654 56.723 56.048 0.034 0.000 1.211 319 H CB 0.065 29.844 29.762 0.028 0.000 1.365 319 H HN 0.149 nan 8.280 nan 0.000 0.594 320 C N -0.321 119.064 119.300 0.143 0.000 3.491 320 C HA 0.095 4.555 4.460 -0.000 0.000 0.298 320 C C 0.561 175.591 174.990 0.067 0.000 1.424 320 C CA -0.703 58.407 59.018 0.155 0.000 1.772 320 C CB -0.105 27.756 27.740 0.201 0.000 2.447 320 C HN 0.415 nan 8.230 nan 0.000 0.670 321 D N 2.037 122.436 120.400 -0.001 0.000 2.470 321 D HA 0.119 4.759 4.640 -0.000 0.000 0.226 321 D C 1.371 177.572 176.300 -0.165 0.000 1.196 321 D CA -0.140 53.804 54.000 -0.092 0.000 0.979 321 D CB -0.090 40.696 40.800 -0.022 0.000 1.059 321 D HN 0.612 nan 8.370 nan 0.000 0.515 322 I N -0.928 119.405 120.570 -0.395 0.000 2.700 322 I HA -0.093 4.077 4.170 -0.000 0.000 0.261 322 I C 0.533 176.502 176.117 -0.247 0.000 1.219 322 I CA 0.825 61.901 61.300 -0.375 0.000 1.463 322 I CB -0.312 37.354 38.000 -0.556 0.000 1.092 322 I HN 0.030 nan 8.210 nan 0.000 0.452 323 F N 0.654 120.531 119.950 -0.122 0.000 2.641 323 F HA 0.344 4.871 4.527 -0.000 0.000 0.302 323 F C 2.000 177.780 175.800 -0.033 0.000 1.098 323 F CA -0.446 57.492 58.000 -0.103 0.000 1.318 323 F CB -0.512 38.383 39.000 -0.176 0.000 1.035 323 F HN 0.053 nan 8.300 nan 0.000 0.551 324 M N 0.450 120.124 119.600 0.124 0.000 2.143 324 M HA -0.269 4.211 4.480 -0.000 0.000 0.258 324 M C 0.975 177.332 176.300 0.096 0.000 1.071 324 M CA 1.843 57.195 55.300 0.087 0.000 1.088 324 M CB -0.083 32.545 32.600 0.047 0.000 1.360 324 M HN 0.014 nan 8.290 nan 0.000 0.404 325 N N 0.414 119.187 118.700 0.123 0.000 2.270 325 N HA 0.166 4.906 4.740 -0.000 0.000 0.198 325 N C -0.507 175.089 175.510 0.143 0.000 1.117 325 N CA 0.068 53.189 53.050 0.118 0.000 0.845 325 N CB 0.154 38.711 38.487 0.117 0.000 0.980 325 N HN 0.205 nan 8.380 nan 0.000 0.486 326 L N 0.824 122.136 121.223 0.148 0.000 2.453 326 L HA 0.156 4.496 4.340 -0.000 0.000 0.261 326 L C 1.473 178.386 176.870 0.072 0.000 1.179 326 L CA -0.039 54.871 54.840 0.117 0.000 0.813 326 L CB 0.365 42.434 42.059 0.017 0.000 1.110 326 L HN 0.089 nan 8.230 nan 0.000 0.466 327 T N -1.961 112.627 114.554 0.056 0.000 2.816 327 T HA 0.196 4.546 4.350 -0.000 0.000 0.282 327 T C 1.122 175.830 174.700 0.013 0.000 0.993 327 T CA -0.543 61.578 62.100 0.034 0.000 0.994 327 T CB 0.569 69.454 68.868 0.029 0.000 1.025 327 T HN 0.534 nan 8.240 nan 0.000 0.529 328 K N 0.232 120.638 120.400 0.010 0.000 2.074 328 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 328 K C 2.324 178.914 176.600 -0.017 0.000 1.048 328 K CA 1.785 58.072 56.287 -0.000 0.000 0.926 328 K CB -0.176 32.325 32.500 0.002 0.000 0.713 328 K HN 0.719 nan 8.250 nan 0.000 0.444 329 K N 0.698 121.087 120.400 -0.017 0.000 2.062 329 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 329 K C 2.050 178.624 176.600 -0.044 0.000 1.051 329 K CA 1.344 57.612 56.287 -0.030 0.000 0.941 329 K CB 0.095 32.581 32.500 -0.023 0.000 0.719 329 K HN 0.142 nan 8.250 nan 0.000 0.440 330 Q N 0.109 119.889 119.800 -0.034 0.000 2.061 330 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 330 Q C 2.243 178.166 176.000 -0.128 0.000 0.984 330 Q CA 1.672 57.441 55.803 -0.057 0.000 0.846 330 Q CB -0.052 28.676 28.738 -0.016 0.000 0.902 330 Q HN 0.288 nan 8.270 nan 0.000 0.421 331 R N 0.379 120.812 120.500 -0.112 0.000 2.081 331 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 331 R C 2.407 178.643 176.300 -0.108 0.000 1.131 331 R CA 1.560 57.577 56.100 -0.139 0.000 0.960 331 R CB -0.305 29.965 30.300 -0.049 0.000 0.856 331 R HN 0.394 nan 8.270 nan 0.000 0.436 332 Q N 0.313 120.066 119.800 -0.078 0.000 2.084 332 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 332 Q C 1.441 177.389 176.000 -0.086 0.000 0.978 332 Q CA 2.051 57.808 55.803 -0.076 0.000 0.844 332 Q CB 0.010 28.711 28.738 -0.062 0.000 0.898 332 Q HN 0.232 nan 8.270 nan 0.000 0.426 333 T N 2.021 116.519 114.554 -0.093 0.000 2.777 333 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 333 T C 1.853 176.515 174.700 -0.063 0.000 1.040 333 T CA 1.209 63.254 62.100 -0.093 0.000 1.141 333 T CB -0.295 68.516 68.868 -0.096 0.000 0.868 333 T HN 0.347 nan 8.240 nan 0.000 0.444 334 L N 0.974 122.129 121.223 -0.114 0.000 2.017 334 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 334 L C 2.740 179.609 176.870 -0.001 0.000 1.073 334 L CA 1.640 56.399 54.840 -0.135 0.000 0.745 334 L CB -0.262 41.560 42.059 -0.395 0.000 0.894 334 L HN 0.098 nan 8.230 nan 0.000 0.432 335 R N 0.201 120.697 120.500 -0.008 0.000 2.083 335 R HA -0.266 4.073 4.340 -0.000 0.000 0.237 335 R C 2.474 178.767 176.300 -0.012 0.000 1.137 335 R CA 2.162 58.259 56.100 -0.004 0.000 0.951 335 R CB -0.380 29.790 30.300 -0.216 0.000 0.851 335 R HN 0.379 nan 8.270 nan 0.000 0.434 336 K N 0.265 120.652 120.400 -0.021 0.000 2.044 336 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 336 K C 2.104 178.766 176.600 0.103 0.000 1.049 336 K CA 2.144 58.445 56.287 0.023 0.000 0.927 336 K CB -0.119 32.384 32.500 0.005 0.000 0.713 336 K HN 0.270 nan 8.250 nan 0.000 0.443 337 M N 0.365 120.045 119.600 0.134 0.000 2.132 337 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 337 M C 2.224 178.618 176.300 0.156 0.000 1.065 337 M CA 1.233 56.631 55.300 0.164 0.000 1.122 337 M CB -0.105 32.589 32.600 0.156 0.000 1.365 337 M HN 0.007 nan 8.290 nan 0.000 0.411 338 V N 0.697 120.739 119.914 0.213 0.000 2.358 338 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 338 V C 2.216 178.472 176.094 0.270 0.000 1.047 338 V CA 1.617 64.100 62.300 0.305 0.000 1.035 338 V CB -0.518 31.634 31.823 0.548 0.000 0.658 338 V HN 0.409 nan 8.190 nan 0.000 0.452 339 I N 0.288 120.996 120.570 0.230 0.000 2.163 339 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 339 I C 2.504 178.688 176.117 0.111 0.000 1.085 339 I CA 2.028 63.419 61.300 0.152 0.000 1.347 339 I CB -0.464 37.568 38.000 0.053 0.000 1.044 339 I HN 0.393 nan 8.210 nan 0.000 0.408 340 D N 0.886 121.346 120.400 0.099 0.000 2.097 340 D HA -0.203 4.436 4.640 -0.000 0.000 0.195 340 D C 2.307 178.645 176.300 0.064 0.000 0.989 340 D CA 1.653 55.697 54.000 0.073 0.000 0.827 340 D CB -0.006 40.841 40.800 0.079 0.000 0.966 340 D HN 0.256 nan 8.370 nan 0.000 0.456 341 M N -0.260 119.388 119.600 0.080 0.000 2.132 341 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 341 M C 2.411 178.759 176.300 0.080 0.000 1.065 341 M CA 0.785 56.123 55.300 0.063 0.000 1.122 341 M CB 0.023 32.660 32.600 0.062 0.000 1.365 341 M HN -0.072 nan 8.290 nan 0.000 0.411 342 V N 0.626 120.613 119.914 0.121 0.000 2.379 342 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 342 V C 2.234 178.405 176.094 0.128 0.000 1.044 342 V CA 1.391 63.782 62.300 0.152 0.000 1.036 342 V CB -0.584 31.353 31.823 0.190 0.000 0.664 342 V HN 0.456 nan 8.190 nan 0.000 0.453 343 L N 0.400 121.677 121.223 0.089 0.000 2.131 343 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 343 L C 2.551 179.442 176.870 0.036 0.000 1.092 343 L CA 1.362 56.234 54.840 0.054 0.000 0.759 343 L CB -0.700 41.379 42.059 0.032 0.000 0.903 343 L HN 0.367 nan 8.230 nan 0.000 0.435 344 A N -0.258 122.576 122.820 0.023 0.000 2.216 344 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 344 A C 2.178 179.730 177.584 -0.052 0.000 1.160 344 A CA 1.607 53.624 52.037 -0.034 0.000 0.725 344 A CB -0.747 18.230 19.000 -0.038 0.000 0.784 344 A HN 0.523 nan 8.150 nan 0.000 0.472 345 T N -2.855 111.738 114.554 0.065 0.000 3.107 345 T HA 0.058 4.408 4.350 -0.000 0.000 0.249 345 T C 0.419 175.221 174.700 0.170 0.000 1.096 345 T CA 0.284 62.482 62.100 0.164 0.000 1.012 345 T CB -0.310 68.711 68.868 0.255 0.000 0.977 345 T HN 0.283 nan 8.240 nan 0.000 0.527 346 D N 1.472 121.932 120.400 0.100 0.000 2.382 346 D HA 0.070 4.710 4.640 -0.000 0.000 0.259 346 D C 1.189 177.544 176.300 0.092 0.000 1.224 346 D CA -0.399 53.659 54.000 0.097 0.000 0.894 346 D CB 0.738 41.570 40.800 0.054 0.000 1.127 346 D HN -0.059 nan 8.370 nan 0.000 0.487 347 M N 2.669 122.354 119.600 0.143 0.000 2.346 347 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 347 M C 2.003 178.389 176.300 0.143 0.000 1.064 347 M CA 0.814 56.216 55.300 0.171 0.000 1.083 347 M CB -1.197 31.514 32.600 0.184 0.000 1.399 347 M HN 0.550 nan 8.290 nan 0.000 0.435 348 S N -0.448 115.309 115.700 0.096 0.000 2.447 348 S HA -0.084 4.386 4.470 -0.000 0.000 0.233 348 S C 1.556 176.194 174.600 0.063 0.000 1.006 348 S CA 0.736 58.982 58.200 0.076 0.000 0.957 348 S CB -0.104 63.127 63.200 0.051 0.000 0.773 348 S HN 0.288 nan 8.310 nan 0.000 0.507 349 K N 0.530 120.957 120.400 0.046 0.000 2.404 349 K HA 0.170 4.490 4.320 -0.000 0.000 0.194 349 K C 1.438 178.029 176.600 -0.015 0.000 1.023 349 K CA 0.564 56.852 56.287 0.002 0.000 1.094 349 K CB -0.498 31.983 32.500 -0.033 0.000 0.841 349 K HN 0.736 nan 8.250 nan 0.000 0.523 350 H N 0.988 120.027 119.070 -0.053 0.000 2.326 350 H HA 0.044 4.600 4.556 -0.000 0.000 0.301 350 H C 1.800 177.135 175.328 0.013 0.000 1.081 350 H CA 1.566 57.585 56.048 -0.049 0.000 1.334 350 H CB 0.221 30.044 29.762 0.102 0.000 1.385 350 H HN -0.142 nan 8.280 nan 0.000 0.504 351 M N 0.031 119.593 119.600 -0.064 0.000 2.108 351 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 351 M C 2.613 178.837 176.300 -0.127 0.000 1.066 351 M CA 1.715 56.946 55.300 -0.116 0.000 1.107 351 M CB -1.185 31.428 32.600 0.023 0.000 1.356 351 M HN 0.460 nan 8.290 nan 0.000 0.406 352 S N 0.083 115.735 115.700 -0.080 0.000 2.387 352 S HA -0.081 4.389 4.470 -0.000 0.000 0.226 352 S C 1.925 176.474 174.600 -0.084 0.000 1.026 352 S CA 0.593 58.755 58.200 -0.063 0.000 0.972 352 S CB -0.158 63.022 63.200 -0.034 0.000 0.814 352 S HN 0.332 nan 8.310 nan 0.000 0.477 353 L N 1.178 122.330 121.223 -0.119 0.000 2.017 353 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 353 L C 2.266 179.071 176.870 -0.109 0.000 1.073 353 L CA 1.552 56.324 54.840 -0.114 0.000 0.745 353 L CB -0.720 41.241 42.059 -0.163 0.000 0.894 353 L HN 0.421 nan 8.230 nan 0.000 0.432 354 L N -0.456 120.650 121.223 -0.196 0.000 2.017 354 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 354 L C 2.549 179.368 176.870 -0.085 0.000 1.073 354 L CA 2.124 56.865 54.840 -0.164 0.000 0.745 354 L CB -1.256 40.618 42.059 -0.307 0.000 0.894 354 L HN 0.274 nan 8.230 nan 0.000 0.432 355 A N -0.638 122.132 122.820 -0.083 0.000 1.892 355 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 355 A C 1.987 179.552 177.584 -0.032 0.000 1.188 355 A CA 2.112 54.123 52.037 -0.043 0.000 0.631 355 A CB -0.984 17.995 19.000 -0.035 0.000 0.822 355 A HN 0.561 nan 8.150 nan 0.000 0.447 356 D N -0.726 119.652 120.400 -0.035 0.000 2.178 356 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 356 D C 1.789 178.078 176.300 -0.019 0.000 0.974 356 D CA 1.142 55.127 54.000 -0.024 0.000 0.841 356 D CB -0.302 40.483 40.800 -0.025 0.000 0.953 356 D HN 0.398 nan 8.370 nan 0.000 0.478 357 L N 1.024 122.237 121.223 -0.017 0.000 2.023 357 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 357 L C 1.973 178.837 176.870 -0.010 0.000 1.073 357 L CA 1.691 56.529 54.840 -0.002 0.000 0.745 357 L CB -0.318 41.753 42.059 0.021 0.000 0.900 357 L HN -0.228 nan 8.230 nan 0.000 0.435 358 K N -0.969 119.424 120.400 -0.011 0.000 2.059 358 K HA -0.215 4.105 4.320 -0.000 0.000 0.212 358 K C 1.930 178.521 176.600 -0.015 0.000 1.050 358 K CA 2.355 58.636 56.287 -0.011 0.000 0.927 358 K CB -0.473 32.023 32.500 -0.006 0.000 0.714 358 K HN 0.436 nan 8.250 nan 0.000 0.447 359 T N 1.318 115.863 114.554 -0.015 0.000 2.635 359 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 359 T C 1.676 176.364 174.700 -0.020 0.000 1.040 359 T CA 1.862 63.953 62.100 -0.016 0.000 1.156 359 T CB -0.187 68.673 68.868 -0.014 0.000 0.863 359 T HN 0.356 nan 8.240 nan 0.000 0.430 360 M N 0.912 120.498 119.600 -0.022 0.000 2.213 360 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 360 M C 2.043 178.318 176.300 -0.042 0.000 1.062 360 M CA 1.470 56.753 55.300 -0.030 0.000 1.105 360 M CB -0.272 32.312 32.600 -0.028 0.000 1.385 360 M HN 0.081 nan 8.290 nan 0.000 0.417 361 V N 1.070 120.958 119.914 -0.044 0.000 2.358 361 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 361 V C 2.024 178.091 176.094 -0.046 0.000 1.047 361 V CA 2.128 64.394 62.300 -0.057 0.000 1.035 361 V CB -0.852 30.938 31.823 -0.055 0.000 0.658 361 V HN 0.547 nan 8.190 nan 0.000 0.452 362 E N 0.436 120.617 120.200 -0.032 0.000 2.097 362 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 362 E C 1.870 178.453 176.600 -0.028 0.000 1.000 362 E CA 1.917 58.301 56.400 -0.026 0.000 0.804 362 E CB -0.199 29.490 29.700 -0.018 0.000 0.740 362 E HN 0.769 nan 8.360 nan 0.000 0.454 363 T N -0.863 113.672 114.554 -0.031 0.000 3.214 363 T HA 0.106 4.456 4.350 -0.000 0.000 0.264 363 T C 0.246 174.923 174.700 -0.038 0.000 1.012 363 T CA -0.652 61.430 62.100 -0.030 0.000 0.901 363 T CB -0.108 68.745 68.868 -0.024 0.000 1.070 363 T HN 0.020 nan 8.240 nan 0.000 0.561 364 K N 1.627 121.999 120.400 -0.048 0.000 2.401 364 K HA 0.167 4.487 4.320 -0.000 0.000 0.278 364 K C -0.880 175.686 176.600 -0.056 0.000 1.018 364 K CA -0.234 56.017 56.287 -0.061 0.000 0.981 364 K CB 0.505 32.956 32.500 -0.080 0.000 0.933 364 K HN 0.133 nan 8.250 nan 0.000 0.477 365 K N 3.227 123.592 120.400 -0.059 0.000 2.347 365 K HA 0.193 4.513 4.320 -0.000 0.000 0.262 365 K C -1.073 175.489 176.600 -0.064 0.000 1.052 365 K CA -0.699 55.555 56.287 -0.054 0.000 0.946 365 K CB 1.774 34.246 32.500 -0.046 0.000 1.220 365 K HN 0.353 nan 8.250 nan 0.000 0.450 366 V N 3.732 123.608 119.914 -0.063 0.000 2.389 366 V HA 0.026 4.146 4.120 -0.000 0.000 0.264 366 V C 0.892 176.952 176.094 -0.056 0.000 1.049 366 V CA -0.618 61.642 62.300 -0.067 0.000 0.932 366 V CB 0.274 32.057 31.823 -0.067 0.000 1.011 366 V HN 0.843 nan 8.190 nan 0.000 0.475 367 T N 2.090 116.610 114.554 -0.057 0.000 2.734 367 T HA 0.059 4.409 4.350 -0.000 0.000 0.314 367 T C 1.665 176.340 174.700 -0.042 0.000 1.057 367 T CA 0.131 62.202 62.100 -0.048 0.000 1.047 367 T CB 0.721 69.559 68.868 -0.050 0.000 0.991 367 T HN 0.842 nan 8.240 nan 0.000 0.540 368 S N 1.451 117.130 115.700 -0.035 0.000 2.393 368 S HA -0.272 4.198 4.470 -0.000 0.000 0.235 368 S C 2.095 176.676 174.600 -0.032 0.000 1.061 368 S CA 1.830 60.012 58.200 -0.031 0.000 1.129 368 S CB -1.745 61.440 63.200 -0.026 0.000 1.011 368 S HN 1.317 nan 8.310 nan 0.000 0.436 369 S N 0.863 116.543 115.700 -0.033 0.000 2.660 369 S HA 0.377 4.847 4.470 -0.000 0.000 0.228 369 S C 1.537 176.114 174.600 -0.038 0.000 0.966 369 S CA 0.662 58.842 58.200 -0.033 0.000 0.940 369 S CB -0.934 62.247 63.200 -0.032 0.000 0.773 369 S HN 1.831 nan 8.310 nan 0.000 0.535 370 G N -0.288 108.486 108.800 -0.044 0.000 2.159 370 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.256 370 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.256 370 G C -0.004 174.859 174.900 -0.063 0.000 0.977 370 G CA 0.023 45.093 45.100 -0.050 0.000 0.652 370 G HN 0.732 nan 8.290 nan 0.000 0.531 371 V N 2.113 121.987 119.914 -0.066 0.000 2.439 371 V HA 0.495 4.615 4.120 -0.000 0.000 0.282 371 V C 1.321 177.358 176.094 -0.096 0.000 1.039 371 V CA -0.810 61.441 62.300 -0.083 0.000 0.913 371 V CB 1.612 33.386 31.823 -0.082 0.000 0.983 371 V HN 0.341 nan 8.190 nan 0.000 0.460 372 L N 4.644 125.796 121.223 -0.118 0.000 2.525 372 L HA 0.056 4.396 4.340 -0.000 0.000 0.278 372 L C -0.058 176.737 176.870 -0.124 0.000 1.218 372 L CA 0.000 54.765 54.840 -0.125 0.000 0.878 372 L CB 0.186 42.154 42.059 -0.153 0.000 1.127 372 L HN 0.458 nan 8.230 nan 0.000 0.492 373 L N 5.705 126.867 121.223 -0.101 0.000 2.261 373 L HA 0.380 4.720 4.340 -0.000 0.000 0.289 373 L C -0.569 176.246 176.870 -0.091 0.000 1.059 373 L CA 0.343 55.129 54.840 -0.091 0.000 0.816 373 L CB 0.553 42.572 42.059 -0.066 0.000 1.191 373 L HN 0.378 nan 8.230 nan 0.000 0.431 374 L N 5.264 126.423 121.223 -0.107 0.000 2.442 374 L HA 0.375 4.715 4.340 -0.000 0.000 0.261 374 L C -0.033 176.796 176.870 -0.069 0.000 1.000 374 L CA -0.222 54.563 54.840 -0.091 0.000 0.882 374 L CB 1.393 43.378 42.059 -0.123 0.000 1.207 374 L HN 0.438 nan 8.230 nan 0.000 0.443 375 D N 0.723 121.100 120.400 -0.038 0.000 2.389 375 D HA 0.049 4.689 4.640 -0.000 0.000 0.206 375 D C 0.336 176.642 176.300 0.010 0.000 1.055 375 D CA 0.379 54.367 54.000 -0.020 0.000 0.856 375 D CB 0.659 41.447 40.800 -0.020 0.000 0.957 375 D HN 0.602 nan 8.370 nan 0.000 0.509 376 N N -1.289 117.424 118.700 0.021 0.000 2.362 376 N HA 0.049 4.789 4.740 -0.000 0.000 0.299 376 N C 0.435 176.001 175.510 0.093 0.000 1.170 376 N CA -0.682 52.407 53.050 0.064 0.000 0.825 376 N CB 1.112 39.636 38.487 0.063 0.000 1.299 376 N HN -0.141 nan 8.380 nan 0.000 0.502 377 Y N 1.859 122.177 120.300 0.031 0.000 2.114 377 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 377 Y C 2.171 178.102 175.900 0.052 0.000 1.165 377 Y CA 2.418 60.547 58.100 0.048 0.000 1.148 377 Y CB -0.712 37.771 38.460 0.038 0.000 0.972 377 Y HN 0.649 nan 8.280 nan 0.000 0.504 378 T N 0.324 114.869 114.554 -0.015 0.000 2.737 378 T HA -0.217 4.133 4.350 -0.000 0.000 0.269 378 T C 1.272 175.891 174.700 -0.136 0.000 1.040 378 T CA 1.744 63.783 62.100 -0.102 0.000 1.142 378 T CB -0.396 68.488 68.868 0.028 0.000 0.861 378 T HN 0.414 nan 8.240 nan 0.000 0.456 379 D N 0.547 120.904 120.400 -0.072 0.000 2.123 379 D HA 0.025 4.665 4.640 -0.000 0.000 0.200 379 D C 2.433 178.712 176.300 -0.035 0.000 0.976 379 D CA 0.746 54.718 54.000 -0.048 0.000 0.831 379 D CB -0.200 40.583 40.800 -0.028 0.000 0.974 379 D HN 0.323 nan 8.370 nan 0.000 0.469 380 R N 0.019 120.497 120.500 -0.037 0.000 2.066 380 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 380 R C 2.241 178.562 176.300 0.035 0.000 1.131 380 R CA 0.599 56.761 56.100 0.104 0.000 0.955 380 R CB -0.414 29.987 30.300 0.168 0.000 0.851 380 R HN 0.141 nan 8.270 nan 0.000 0.432 381 I N 1.521 121.927 120.570 -0.274 0.000 2.361 381 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 381 I C 2.453 178.497 176.117 -0.122 0.000 1.133 381 I CA 1.457 62.588 61.300 -0.283 0.000 1.413 381 I CB -0.272 37.375 38.000 -0.589 0.000 1.073 381 I HN 0.176 nan 8.210 nan 0.000 0.424 382 Q N -0.289 119.454 119.800 -0.094 0.000 2.119 382 Q HA -0.155 4.185 4.340 -0.000 0.000 0.201 382 Q C 2.134 178.162 176.000 0.048 0.000 0.972 382 Q CA 2.074 57.863 55.803 -0.023 0.000 0.847 382 Q CB -0.009 28.714 28.738 -0.024 0.000 0.903 382 Q HN 0.418 nan 8.270 nan 0.000 0.433 383 V N 1.138 121.113 119.914 0.101 0.000 2.358 383 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 383 V C 2.348 178.567 176.094 0.208 0.000 1.047 383 V CA 1.456 63.888 62.300 0.220 0.000 1.035 383 V CB -0.514 31.488 31.823 0.298 0.000 0.658 383 V HN 0.392 nan 8.190 nan 0.000 0.452 384 L N 0.374 121.642 121.223 0.074 0.000 2.046 384 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 384 L C 2.850 179.701 176.870 -0.032 0.000 1.077 384 L CA 2.184 56.986 54.840 -0.063 0.000 0.747 384 L CB -0.686 41.274 42.059 -0.165 0.000 0.896 384 L HN 0.438 nan 8.230 nan 0.000 0.432 385 R N -0.146 120.349 120.500 -0.007 0.000 2.092 385 R HA -0.129 4.211 4.340 -0.000 0.000 0.231 385 R C 1.831 178.139 176.300 0.013 0.000 1.119 385 R CA 1.624 57.722 56.100 -0.003 0.000 0.970 385 R CB -0.585 29.711 30.300 -0.006 0.000 0.864 385 R HN 0.376 nan 8.270 nan 0.000 0.440 386 N N 0.700 119.426 118.700 0.044 0.000 2.270 386 N HA -0.138 4.602 4.740 -0.000 0.000 0.181 386 N C 1.817 177.238 175.510 -0.148 0.000 1.016 386 N CA 1.445 54.526 53.050 0.051 0.000 0.870 386 N CB -0.109 38.470 38.487 0.154 0.000 0.979 386 N HN 0.340 nan 8.380 nan 0.000 0.431 387 M N 0.969 120.459 119.600 -0.184 0.000 2.065 387 M HA -0.155 4.325 4.480 -0.000 0.000 0.259 387 M C 1.847 177.935 176.300 -0.354 0.000 1.069 387 M CA 1.510 56.514 55.300 -0.493 0.000 1.110 387 M CB 0.002 32.479 32.600 -0.204 0.000 1.328 387 M HN -0.134 nan 8.290 nan 0.000 0.405 388 V N -0.257 119.548 119.914 -0.182 0.000 2.358 388 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 388 V C 2.355 178.370 176.094 -0.131 0.000 1.047 388 V CA 2.287 64.496 62.300 -0.152 0.000 1.035 388 V CB -1.313 30.449 31.823 -0.102 0.000 0.658 388 V HN 0.599 nan 8.190 nan 0.000 0.452 389 H N -0.169 118.794 119.070 -0.178 0.000 2.319 389 H HA -0.208 4.348 4.556 -0.000 0.000 0.299 389 H C 2.269 177.477 175.328 -0.201 0.000 1.092 389 H CA 2.287 58.255 56.048 -0.132 0.000 1.302 389 H CB -0.667 29.053 29.762 -0.071 0.000 1.373 389 H HN 0.415 nan 8.280 nan 0.000 0.497 390 C N 0.312 119.324 119.300 -0.479 0.000 2.429 390 C HA -0.008 4.452 4.460 -0.000 0.000 0.277 390 C C 3.126 177.977 174.990 -0.232 0.000 1.262 390 C CA 0.986 59.550 59.018 -0.757 0.000 1.733 390 C CB -1.373 25.489 27.740 -1.463 0.000 2.010 390 C HN 0.780 nan 8.230 nan 0.000 0.483 391 A N 0.364 123.081 122.820 -0.171 0.000 1.902 391 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 391 A C 1.879 179.419 177.584 -0.074 0.000 1.181 391 A CA 2.348 54.369 52.037 -0.027 0.000 0.623 391 A CB -0.737 18.201 19.000 -0.105 0.000 0.818 391 A HN 0.562 nan 8.150 nan 0.000 0.443 392 D N -0.231 120.096 120.400 -0.122 0.000 2.144 392 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 392 D C 1.121 177.471 176.300 0.084 0.000 0.984 392 D CA 0.898 54.884 54.000 -0.023 0.000 0.834 392 D CB -0.136 40.676 40.800 0.020 0.000 0.955 392 D HN 0.399 nan 8.370 nan 0.000 0.465 393 L N 0.500 121.734 121.223 0.017 0.000 2.978 393 L HA 0.209 4.549 4.340 -0.000 0.000 0.239 393 L C 1.333 178.366 176.870 0.271 0.000 1.293 393 L CA -0.015 54.886 54.840 0.101 0.000 1.085 393 L CB 0.141 42.149 42.059 -0.086 0.000 1.432 393 L HN 0.014 nan 8.230 nan 0.000 0.512 394 S N -3.061 112.752 115.700 0.189 0.000 2.535 394 S HA -0.012 4.458 4.470 -0.000 0.000 0.214 394 S C 1.222 175.772 174.600 -0.084 0.000 0.980 394 S CA -0.102 58.214 58.200 0.193 0.000 0.907 394 S CB -0.198 63.122 63.200 0.200 0.000 0.790 394 S HN 0.508 nan 8.310 nan 0.000 0.510 395 N N 2.979 121.596 118.700 -0.138 0.000 2.061 395 N HA -0.058 4.682 4.740 -0.000 0.000 0.193 395 N C -1.320 174.006 175.510 -0.307 0.000 1.030 395 N CA 1.518 54.468 53.050 -0.167 0.000 0.856 395 N CB -0.863 37.592 38.487 -0.053 0.000 1.023 395 N HN 0.428 nan 8.380 nan 0.000 0.424 396 P HA -0.063 nan 4.420 nan 0.000 0.230 396 P C 0.964 177.900 177.300 -0.607 0.000 1.158 396 P CA 1.154 63.488 63.100 -1.277 0.000 0.769 396 P CB -0.033 31.225 31.700 -0.737 0.000 0.807 397 T N -5.018 109.316 114.554 -0.368 0.000 3.086 397 T HA 0.149 4.499 4.350 -0.000 0.000 0.250 397 T C 0.866 175.594 174.700 0.047 0.000 1.074 397 T CA -0.067 61.892 62.100 -0.235 0.000 0.988 397 T CB -0.248 68.327 68.868 -0.488 0.000 0.988 397 T HN -0.169 nan 8.240 nan 0.000 0.530 398 K N 2.625 123.016 120.400 -0.016 0.000 2.127 398 K HA 0.424 4.744 4.320 -0.000 0.000 0.240 398 K C 0.690 177.345 176.600 0.092 0.000 1.024 398 K CA -0.307 56.001 56.287 0.034 0.000 0.918 398 K CB 1.096 33.614 32.500 0.029 0.000 1.108 398 K HN 0.453 nan 8.250 nan 0.000 0.485 399 S N 0.264 116.017 115.700 0.089 0.000 2.558 399 S HA -0.079 4.391 4.470 -0.000 0.000 0.287 399 S C 1.373 176.014 174.600 0.069 0.000 1.321 399 S CA -0.358 57.880 58.200 0.064 0.000 1.048 399 S CB 0.245 63.466 63.200 0.035 0.000 0.844 399 S HN 0.543 nan 8.310 nan 0.000 0.512 400 L N 2.080 123.306 121.223 0.006 0.000 2.079 400 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 400 L C 2.623 179.396 176.870 -0.163 0.000 1.081 400 L CA 2.464 57.256 54.840 -0.079 0.000 0.752 400 L CB -1.029 40.847 42.059 -0.305 0.000 0.896 400 L HN 1.032 nan 8.230 nan 0.000 0.433 401 E N -0.519 119.581 120.200 -0.167 0.000 2.097 401 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 401 E C 2.168 178.645 176.600 -0.206 0.000 1.000 401 E CA 1.984 58.262 56.400 -0.203 0.000 0.804 401 E CB -0.227 29.374 29.700 -0.164 0.000 0.740 401 E HN 0.622 nan 8.360 nan 0.000 0.454 402 L N -0.133 121.038 121.223 -0.087 0.000 2.023 402 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 402 L C 2.684 179.630 176.870 0.126 0.000 1.073 402 L CA 1.151 55.962 54.840 -0.049 0.000 0.745 402 L CB -0.701 41.461 42.059 0.173 0.000 0.900 402 L HN 0.252 nan 8.230 nan 0.000 0.435 403 Y N 1.535 121.917 120.300 0.138 0.000 2.114 403 Y HA -0.283 4.267 4.550 -0.000 0.000 0.282 403 Y C 2.677 178.697 175.900 0.200 0.000 1.165 403 Y CA 1.511 59.776 58.100 0.274 0.000 1.148 403 Y CB -0.483 38.098 38.460 0.203 0.000 0.972 403 Y HN 0.043 nan 8.280 nan 0.000 0.504 404 R N -0.208 120.266 120.500 -0.043 0.000 2.096 404 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 404 R C 2.335 178.568 176.300 -0.112 0.000 1.127 404 R CA 1.831 57.836 56.100 -0.158 0.000 0.968 404 R CB -0.347 29.767 30.300 -0.309 0.000 0.861 404 R HN 0.512 nan 8.270 nan 0.000 0.440 405 Q N -0.739 118.920 119.800 -0.235 0.000 2.079 405 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 405 Q C 1.808 177.744 176.000 -0.107 0.000 0.974 405 Q CA 1.521 57.100 55.803 -0.373 0.000 0.840 405 Q CB -0.105 28.033 28.738 -0.998 0.000 0.898 405 Q HN 0.462 nan 8.270 nan 0.000 0.430 406 W N 0.462 121.862 121.300 0.167 0.000 2.355 406 W HA -0.172 4.488 4.660 -0.000 0.000 0.309 406 W C 2.469 179.067 176.519 0.131 0.000 1.206 406 W CA 1.079 58.591 57.345 0.278 0.000 1.284 406 W CB -0.378 29.304 29.460 0.370 0.000 1.145 406 W HN 0.088 nan 8.180 nan 0.000 0.502 407 T N 0.204 114.932 114.554 0.291 0.000 2.684 407 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 407 T C 1.003 175.679 174.700 -0.040 0.000 1.036 407 T CA 1.902 64.029 62.100 0.045 0.000 1.148 407 T CB -0.614 68.234 68.868 -0.033 0.000 0.863 407 T HN 0.036 nan 8.240 nan 0.000 0.436 408 D N 0.660 121.053 120.400 -0.012 0.000 2.149 408 D HA -0.044 4.596 4.640 -0.000 0.000 0.198 408 D C 2.396 178.656 176.300 -0.067 0.000 0.990 408 D CA 0.924 54.895 54.000 -0.048 0.000 0.839 408 D CB -0.216 40.554 40.800 -0.050 0.000 0.948 408 D HN 0.340 nan 8.370 nan 0.000 0.460 409 R N 0.057 120.560 120.500 0.004 0.000 2.062 409 R HA 0.009 4.349 4.340 -0.000 0.000 0.231 409 R C 2.524 178.752 176.300 -0.120 0.000 1.136 409 R CA 0.579 56.695 56.100 0.026 0.000 0.948 409 R CB -0.414 30.007 30.300 0.201 0.000 0.845 409 R HN 0.187 nan 8.270 nan 0.000 0.430 410 I N 0.598 121.006 120.570 -0.271 0.000 2.361 410 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 410 I C 1.811 177.389 176.117 -0.898 0.000 1.133 410 I CA 1.069 61.845 61.300 -0.874 0.000 1.413 410 I CB 0.146 37.332 38.000 -1.357 0.000 1.073 410 I HN 0.190 nan 8.210 nan 0.000 0.424 411 M N -0.461 118.793 119.600 -0.576 0.000 2.200 411 M HA -0.187 4.292 4.480 -0.000 0.000 0.265 411 M C 2.102 178.074 176.300 -0.547 0.000 1.066 411 M CA 1.421 56.322 55.300 -0.665 0.000 1.127 411 M CB -1.445 30.788 32.600 -0.612 0.000 1.379 411 M HN 0.307 nan 8.290 nan 0.000 0.420 412 E N 0.627 120.661 120.200 -0.275 0.000 2.051 412 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 412 E C 1.976 178.526 176.600 -0.083 0.000 0.991 412 E CA 1.560 57.899 56.400 -0.102 0.000 0.799 412 E CB 0.049 29.718 29.700 -0.052 0.000 0.748 412 E HN 0.595 nan 8.360 nan 0.000 0.449 413 E N -0.716 119.382 120.200 -0.169 0.000 2.051 413 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 413 E C 1.874 178.485 176.600 0.017 0.000 0.991 413 E CA 1.177 57.515 56.400 -0.104 0.000 0.799 413 E CB -0.125 29.465 29.700 -0.184 0.000 0.748 413 E HN 0.234 nan 8.360 nan 0.000 0.449 414 F N 0.169 120.015 119.950 -0.173 0.000 2.102 414 F HA -0.157 4.370 4.527 0.000 0.000 0.298 414 F C 2.172 177.986 175.800 0.024 0.000 1.105 414 F CA 0.866 58.782 58.000 -0.141 0.000 1.239 414 F CB -1.016 37.821 39.000 -0.272 0.000 0.991 414 F HN 0.122 nan 8.300 nan 0.000 0.474 415 F N 0.357 120.388 119.950 0.135 0.000 2.216 415 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 415 F C 2.531 178.334 175.800 0.005 0.000 1.085 415 F CA 0.900 58.921 58.000 0.036 0.000 1.326 415 F CB -1.558 37.440 39.000 -0.003 0.000 1.027 415 F HN 0.134 nan 8.300 nan 0.000 0.497 416 Q N 0.229 120.141 119.800 0.186 0.000 2.119 416 Q HA -0.253 4.087 4.340 -0.000 0.000 0.201 416 Q C 2.337 178.360 176.000 0.039 0.000 0.972 416 Q CA 1.615 57.471 55.803 0.088 0.000 0.847 416 Q CB -0.181 28.587 28.738 0.051 0.000 0.903 416 Q HN 0.541 nan 8.270 nan 0.000 0.433 417 Q N -0.675 119.138 119.800 0.022 0.000 2.096 417 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 417 Q C 1.901 177.910 176.000 0.014 0.000 0.982 417 Q CA 1.691 57.433 55.803 -0.102 0.000 0.850 417 Q CB -0.415 28.255 28.738 -0.114 0.000 0.901 417 Q HN 0.498 nan 8.270 nan 0.000 0.422 418 G N 0.536 109.394 108.800 0.098 0.000 2.440 418 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 418 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 418 G C 0.902 175.853 174.900 0.084 0.000 1.154 418 G CA 1.116 46.279 45.100 0.105 0.000 0.767 418 G HN 0.406 nan 8.290 nan 0.000 0.552 419 D N 0.599 121.037 120.400 0.065 0.000 2.117 419 D HA -0.036 4.604 4.640 -0.000 0.000 0.197 419 D C 2.504 178.855 176.300 0.084 0.000 0.987 419 D CA 0.827 54.861 54.000 0.056 0.000 0.829 419 D CB -0.154 40.671 40.800 0.040 0.000 0.961 419 D HN 0.310 nan 8.370 nan 0.000 0.460 420 K N 0.604 121.059 120.400 0.092 0.000 2.057 420 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 420 K C 2.089 178.841 176.600 0.252 0.000 1.049 420 K CA 1.016 57.397 56.287 0.157 0.000 0.931 420 K CB -0.064 32.505 32.500 0.116 0.000 0.714 420 K HN 0.225 nan 8.250 nan 0.000 0.440 421 E N 0.429 120.804 120.200 0.292 0.000 2.085 421 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 421 E C 2.160 178.841 176.600 0.135 0.000 0.994 421 E CA 1.092 57.645 56.400 0.254 0.000 0.801 421 E CB -0.043 29.797 29.700 0.232 0.000 0.743 421 E HN 0.196 nan 8.360 nan 0.000 0.453 422 R N 1.234 121.801 120.500 0.112 0.000 2.073 422 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 422 R C 2.149 178.492 176.300 0.071 0.000 1.134 422 R CA 1.657 57.806 56.100 0.081 0.000 0.952 422 R CB -0.046 30.304 30.300 0.083 0.000 0.850 422 R HN 0.093 nan 8.270 nan 0.000 0.433 423 E N -0.122 120.126 120.200 0.081 0.000 2.209 423 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 423 E C 1.387 178.024 176.600 0.062 0.000 0.993 423 E CA 1.165 57.607 56.400 0.070 0.000 0.819 423 E CB 0.182 29.930 29.700 0.080 0.000 0.745 423 E HN 0.300 nan 8.360 nan 0.000 0.477 424 R N -1.433 119.110 120.500 0.071 0.000 2.393 424 R HA 0.141 4.481 4.340 -0.000 0.000 0.244 424 R C 0.918 177.231 176.300 0.021 0.000 0.920 424 R CA 0.459 56.585 56.100 0.043 0.000 1.076 424 R CB 0.854 31.177 30.300 0.039 0.000 1.119 424 R HN 0.211 nan 8.270 nan 0.000 0.524 425 G N 1.665 110.482 108.800 0.028 0.000 2.179 425 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 425 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 425 G C 0.186 175.091 174.900 0.008 0.000 1.010 425 G CA 0.342 45.452 45.100 0.016 0.000 0.736 425 G HN 0.192 nan 8.290 nan 0.000 0.513 426 M N -0.313 119.295 119.600 0.013 0.000 2.227 426 M HA 0.432 4.912 4.480 -0.000 0.000 0.316 426 M C 0.727 177.038 176.300 0.018 0.000 1.144 426 M CA -0.520 54.780 55.300 0.000 0.000 1.121 426 M CB 0.517 33.110 32.600 -0.012 0.000 1.440 426 M HN 0.217 nan 8.290 nan 0.000 0.473 427 E N 1.938 122.143 120.200 0.009 0.000 2.366 427 E HA 0.093 4.443 4.350 -0.000 0.000 0.266 427 E C -1.076 175.545 176.600 0.035 0.000 1.015 427 E CA -0.117 56.293 56.400 0.016 0.000 0.906 427 E CB 0.379 30.082 29.700 0.005 0.000 0.979 427 E HN 0.305 nan 8.360 nan 0.000 0.443 428 I N 3.799 124.394 120.570 0.040 0.000 2.471 428 I HA 0.066 4.236 4.170 -0.000 0.000 0.286 428 I C 0.081 176.223 176.117 0.041 0.000 1.079 428 I CA -0.262 61.070 61.300 0.053 0.000 1.398 428 I CB 0.663 38.694 38.000 0.052 0.000 1.403 428 I HN 0.408 nan 8.210 nan 0.000 0.530 429 S N 9.046 124.774 115.700 0.047 0.000 2.465 429 S HA 0.126 4.596 4.470 -0.000 0.000 0.280 429 S C -1.294 173.312 174.600 0.010 0.000 1.232 429 S CA -0.804 57.407 58.200 0.018 0.000 1.066 429 S CB 0.687 63.891 63.200 0.007 0.000 0.929 429 S HN 0.480 nan 8.310 nan 0.000 0.494 430 P HA -0.129 nan 4.420 nan 0.000 0.216 430 P C 1.069 178.385 177.300 0.026 0.000 1.154 430 P CA 1.450 64.558 63.100 0.013 0.000 0.865 430 P CB 0.067 31.769 31.700 0.003 0.000 0.789 431 M N -2.538 117.054 119.600 -0.012 0.000 2.618 431 M HA -0.018 4.462 4.480 -0.000 0.000 0.240 431 M C 0.812 177.139 176.300 0.045 0.000 1.123 431 M CA 0.681 55.976 55.300 -0.008 0.000 1.060 431 M CB -0.293 32.242 32.600 -0.108 0.000 1.535 431 M HN -0.018 nan 8.290 nan 0.000 0.507 432 C N 0.196 119.533 119.300 0.061 0.000 2.906 432 C HA 0.144 4.604 4.460 -0.000 0.000 0.274 432 C C 0.743 175.897 174.990 0.273 0.000 1.257 432 C CA -0.493 58.649 59.018 0.207 0.000 1.695 432 C CB -0.921 26.865 27.740 0.078 0.000 1.958 432 C HN 0.328 nan 8.230 nan 0.000 0.619 433 D N 1.453 121.931 120.400 0.130 0.000 2.380 433 D HA 0.093 4.733 4.640 -0.000 0.000 0.230 433 D C 1.292 177.376 176.300 -0.361 0.000 1.154 433 D CA 0.007 53.975 54.000 -0.053 0.000 0.859 433 D CB 0.771 41.570 40.800 -0.002 0.000 1.045 433 D HN 0.494 nan 8.370 nan 0.000 0.495 434 K N 3.403 123.305 120.400 -0.830 0.000 2.217 434 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 434 K C 0.932 177.088 176.600 -0.740 0.000 1.051 434 K CA 0.821 56.193 56.287 -1.526 0.000 0.952 434 K CB -0.070 31.572 32.500 -1.430 0.000 0.736 434 K HN 0.405 nan 8.250 nan 0.000 0.453 435 H N 0.951 119.833 119.070 -0.314 0.000 2.524 435 H HA -0.006 4.550 4.556 -0.000 0.000 0.282 435 H C 1.649 176.907 175.328 -0.117 0.000 1.016 435 H CA 1.768 57.714 56.048 -0.170 0.000 1.270 435 H CB 0.497 30.193 29.762 -0.110 0.000 1.394 435 H HN 0.664 nan 8.280 nan 0.000 0.568 436 T N -3.544 111.000 114.554 -0.018 0.000 3.048 436 T HA 0.397 4.747 4.350 -0.000 0.000 0.254 436 T C 1.053 175.765 174.700 0.020 0.000 0.942 436 T CA 0.203 62.310 62.100 0.012 0.000 0.931 436 T CB -0.118 68.766 68.868 0.026 0.000 1.220 436 T HN 0.214 nan 8.240 nan 0.000 0.503 437 A N 1.961 124.795 122.820 0.024 0.000 2.450 437 A HA 0.622 4.942 4.320 -0.000 0.000 0.255 437 A C 0.457 178.136 177.584 0.158 0.000 1.096 437 A CA -0.170 51.936 52.037 0.115 0.000 0.778 437 A CB 0.177 19.314 19.000 0.228 0.000 1.031 437 A HN 0.491 nan 8.150 nan 0.000 0.494 438 S N 2.550 118.330 115.700 0.134 0.000 2.439 438 S HA 0.273 4.743 4.470 -0.000 0.000 0.282 438 S C 1.234 175.927 174.600 0.154 0.000 1.170 438 S CA -0.599 57.681 58.200 0.134 0.000 1.054 438 S CB 0.409 63.668 63.200 0.097 0.000 0.956 438 S HN 0.622 nan 8.310 nan 0.000 0.490 439 V N 5.482 125.504 119.914 0.180 0.000 2.324 439 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 439 V C 2.222 178.373 176.094 0.095 0.000 1.060 439 V CA 2.208 64.586 62.300 0.130 0.000 1.042 439 V CB -0.880 31.028 31.823 0.142 0.000 0.650 439 V HN 0.780 nan 8.190 nan 0.000 0.450 440 E N 0.113 120.407 120.200 0.156 0.000 2.072 440 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 440 E C 2.208 178.890 176.600 0.137 0.000 0.982 440 E CA 0.927 57.458 56.400 0.219 0.000 0.803 440 E CB -0.315 29.522 29.700 0.229 0.000 0.755 440 E HN 0.541 nan 8.360 nan 0.000 0.453 441 K N 0.352 120.821 120.400 0.115 0.000 2.097 441 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 441 K C 2.291 178.960 176.600 0.115 0.000 1.049 441 K CA 1.322 57.676 56.287 0.112 0.000 0.933 441 K CB -0.147 32.413 32.500 0.099 0.000 0.717 441 K HN -0.036 nan 8.250 nan 0.000 0.442 442 S N 0.949 116.705 115.700 0.092 0.000 2.382 442 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 442 S C 1.898 176.563 174.600 0.108 0.000 1.027 442 S CA 1.041 59.295 58.200 0.090 0.000 0.991 442 S CB -0.080 63.154 63.200 0.056 0.000 0.823 442 S HN 0.260 nan 8.310 nan 0.000 0.469 443 Q N 0.821 120.624 119.800 0.006 0.000 2.050 443 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 443 Q C 2.503 178.588 176.000 0.141 0.000 0.980 443 Q CA 1.052 56.848 55.803 -0.012 0.000 0.840 443 Q CB -1.061 27.327 28.738 -0.583 0.000 0.898 443 Q HN 0.440 nan 8.270 nan 0.000 0.424 444 V N 0.732 120.724 119.914 0.131 0.000 2.282 444 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 444 V C 2.353 178.560 176.094 0.187 0.000 1.057 444 V CA 2.138 64.542 62.300 0.173 0.000 1.032 444 V CB -1.427 30.491 31.823 0.159 0.000 0.645 444 V HN 0.472 nan 8.190 nan 0.000 0.447 445 G N -1.169 107.779 108.800 0.247 0.000 2.418 445 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 445 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 445 G C 1.539 176.712 174.900 0.455 0.000 1.158 445 G CA 0.929 46.272 45.100 0.405 0.000 0.771 445 G HN 0.437 nan 8.290 nan 0.000 0.545 446 F N 1.518 121.580 119.950 0.187 0.000 2.126 446 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 446 F C 2.498 178.389 175.800 0.152 0.000 1.096 446 F CA 0.908 58.999 58.000 0.153 0.000 1.255 446 F CB -0.239 38.820 39.000 0.099 0.000 0.997 446 F HN 0.106 nan 8.300 nan 0.000 0.479 447 I N -0.214 120.425 120.570 0.114 0.000 2.163 447 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 447 I C 2.089 178.212 176.117 0.010 0.000 1.081 447 I CA 1.549 62.864 61.300 0.024 0.000 1.353 447 I CB -0.651 37.425 38.000 0.128 0.000 1.054 447 I HN 0.006 nan 8.210 nan 0.000 0.407 448 D N 0.283 120.665 120.400 -0.030 0.000 2.123 448 D HA -0.207 4.433 4.640 -0.000 0.000 0.196 448 D C 2.004 178.129 176.300 -0.292 0.000 0.992 448 D CA 1.825 55.684 54.000 -0.235 0.000 0.833 448 D CB -0.271 40.270 40.800 -0.432 0.000 0.954 448 D HN 0.394 nan 8.370 nan 0.000 0.455 449 Y N -0.703 119.618 120.300 0.034 0.000 2.476 449 Y HA 0.116 4.666 4.550 -0.000 0.000 0.283 449 Y C 2.054 177.971 175.900 0.028 0.000 1.109 449 Y CA 0.234 58.362 58.100 0.046 0.000 1.246 449 Y CB 0.508 39.011 38.460 0.071 0.000 1.068 449 Y HN -0.055 nan 8.280 nan 0.000 0.552 450 I N -2.455 118.122 120.570 0.012 0.000 3.650 450 I HA -0.004 4.166 4.170 -0.000 0.000 0.261 450 I C 1.888 177.893 176.117 -0.188 0.000 1.154 450 I CA 0.542 61.746 61.300 -0.160 0.000 1.418 450 I CB -0.837 36.838 38.000 -0.540 0.000 1.539 450 I HN -0.125 nan 8.210 nan 0.000 0.449 451 V N 1.364 121.077 119.914 -0.334 0.000 2.323 451 V HA -0.216 3.904 4.120 -0.000 0.000 0.244 451 V C 2.560 178.742 176.094 0.147 0.000 1.041 451 V CA 1.865 64.094 62.300 -0.119 0.000 1.025 451 V CB -0.929 30.792 31.823 -0.169 0.000 0.656 451 V HN 0.450 nan 8.190 nan 0.000 0.451 452 H N 1.098 120.192 119.070 0.040 0.000 2.321 452 H HA -0.084 4.472 4.556 -0.000 0.000 0.300 452 H C -0.039 175.356 175.328 0.110 0.000 1.087 452 H CA 2.181 58.286 56.048 0.095 0.000 1.319 452 H CB -1.082 28.702 29.762 0.037 0.000 1.379 452 H HN 0.304 nan 8.280 nan 0.000 0.501 453 P HA -0.157 nan 4.420 nan 0.000 0.216 453 P C 1.964 179.343 177.300 0.132 0.000 1.150 453 P CA 0.985 64.206 63.100 0.201 0.000 0.843 453 P CB -0.165 31.637 31.700 0.170 0.000 0.787 454 L N -1.906 119.387 121.223 0.116 0.000 2.005 454 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 454 L C 2.146 178.985 176.870 -0.051 0.000 1.072 454 L CA 1.758 56.610 54.840 0.020 0.000 0.744 454 L CB -1.394 40.643 42.059 -0.036 0.000 0.895 454 L HN -0.062 nan 8.230 nan 0.000 0.433 455 W N 0.468 121.762 121.300 -0.010 0.000 2.388 455 W HA -0.143 4.517 4.660 -0.000 0.000 0.294 455 W C 2.649 179.150 176.519 -0.030 0.000 1.212 455 W CA 1.453 58.784 57.345 -0.023 0.000 1.271 455 W CB -0.129 29.261 29.460 -0.117 0.000 1.126 455 W HN 0.353 nan 8.180 nan 0.000 0.535 456 E N -0.271 119.971 120.200 0.070 0.000 2.110 456 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 456 E C 1.611 178.254 176.600 0.072 0.000 0.988 456 E CA 2.028 58.439 56.400 0.017 0.000 0.804 456 E CB -0.280 29.431 29.700 0.018 0.000 0.745 456 E HN 0.137 nan 8.360 nan 0.000 0.458 457 T N 0.747 115.350 114.554 0.081 0.000 2.812 457 T HA -0.138 4.212 4.350 -0.000 0.000 0.264 457 T C 1.276 176.014 174.700 0.064 0.000 1.042 457 T CA 0.955 63.089 62.100 0.056 0.000 1.140 457 T CB -0.490 68.407 68.868 0.047 0.000 0.870 457 T HN 0.415 nan 8.240 nan 0.000 0.445 458 W N 2.296 123.540 121.300 -0.093 0.000 2.354 458 W HA -0.160 4.500 4.660 -0.000 0.000 0.315 458 W C 2.524 179.029 176.519 -0.023 0.000 1.206 458 W CA 1.391 58.670 57.345 -0.110 0.000 1.290 458 W CB -0.554 28.740 29.460 -0.277 0.000 1.152 458 W HN 0.300 nan 8.180 nan 0.000 0.489 459 A N 0.530 123.442 122.820 0.153 0.000 1.917 459 A HA -0.307 4.013 4.320 -0.000 0.000 0.219 459 A C 1.795 179.335 177.584 -0.075 0.000 1.182 459 A CA 2.356 54.424 52.037 0.052 0.000 0.633 459 A CB -1.351 17.712 19.000 0.106 0.000 0.819 459 A HN 0.349 nan 8.150 nan 0.000 0.448 460 D N -0.458 119.911 120.400 -0.052 0.000 2.123 460 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 460 D C 1.805 178.020 176.300 -0.142 0.000 0.992 460 D CA 1.477 55.434 54.000 -0.072 0.000 0.833 460 D CB -0.268 40.510 40.800 -0.037 0.000 0.954 460 D HN 0.317 nan 8.370 nan 0.000 0.455 461 L N 0.251 121.335 121.223 -0.231 0.000 2.093 461 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 461 L C 1.868 178.516 176.870 -0.370 0.000 1.085 461 L CA 1.336 55.983 54.840 -0.322 0.000 0.755 461 L CB -0.049 41.729 42.059 -0.467 0.000 0.904 461 L HN 0.099 nan 8.230 nan 0.000 0.435 462 V N -3.039 116.614 119.914 -0.434 0.000 3.214 462 V HA 0.248 4.368 4.120 -0.000 0.000 0.330 462 V C 0.782 176.763 176.094 -0.189 0.000 1.403 462 V CA -0.601 61.488 62.300 -0.352 0.000 1.143 462 V CB -1.064 30.481 31.823 -0.464 0.000 1.098 462 V HN 0.387 nan 8.190 nan 0.000 0.463 463 Q N 2.808 122.517 119.800 -0.151 0.000 2.485 463 Q HA 0.020 4.360 4.340 -0.000 0.000 0.348 463 Q C -1.453 174.501 176.000 -0.077 0.000 1.097 463 Q CA 0.317 56.065 55.803 -0.092 0.000 1.079 463 Q CB 0.973 29.665 28.738 -0.077 0.000 1.108 463 Q HN 0.494 nan 8.270 nan 0.000 0.400 464 P HA 0.108 nan 4.420 nan 0.000 0.259 464 P C -0.675 176.599 177.300 -0.044 0.000 1.530 464 P CA -0.070 63.002 63.100 -0.046 0.000 1.022 464 P CB 0.527 32.206 31.700 -0.034 0.000 1.514 465 D N 1.446 121.815 120.400 -0.051 0.000 2.190 465 D HA -0.147 4.492 4.640 -0.000 0.000 0.200 465 D C 1.623 177.900 176.300 -0.038 0.000 0.992 465 D CA 1.586 55.563 54.000 -0.038 0.000 0.854 465 D CB -0.419 40.364 40.800 -0.028 0.000 0.936 465 D HN 0.258 nan 8.370 nan 0.000 0.462 466 A N -0.034 122.776 122.820 -0.017 0.000 2.387 466 A HA 0.084 4.404 4.320 -0.000 0.000 0.234 466 A C 1.793 179.349 177.584 -0.047 0.000 1.253 466 A CA -0.057 51.977 52.037 -0.004 0.000 0.894 466 A CB 0.171 19.292 19.000 0.202 0.000 0.963 466 A HN -0.045 nan 8.150 nan 0.000 0.508 467 Q N 1.177 120.950 119.800 -0.043 0.000 2.096 467 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 467 Q C 1.416 177.380 176.000 -0.061 0.000 0.982 467 Q CA 2.433 58.212 55.803 -0.039 0.000 0.850 467 Q CB -0.384 28.338 28.738 -0.027 0.000 0.901 467 Q HN 0.605 nan 8.270 nan 0.000 0.422 468 D N -0.961 119.389 120.400 -0.082 0.000 2.178 468 D HA -0.080 4.560 4.640 -0.000 0.000 0.202 468 D C 1.701 177.922 176.300 -0.132 0.000 0.974 468 D CA 0.959 54.909 54.000 -0.083 0.000 0.841 468 D CB -0.080 40.679 40.800 -0.067 0.000 0.953 468 D HN 0.415 nan 8.370 nan 0.000 0.478 469 I N 0.018 120.446 120.570 -0.237 0.000 2.179 469 I HA -0.222 3.947 4.170 -0.000 0.000 0.242 469 I C 2.433 178.386 176.117 -0.274 0.000 1.088 469 I CA 0.597 61.676 61.300 -0.369 0.000 1.357 469 I CB -0.180 37.420 38.000 -0.667 0.000 1.051 469 I HN 0.139 nan 8.210 nan 0.000 0.409 470 L N 0.365 121.480 121.223 -0.182 0.000 2.042 470 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 470 L C 2.190 179.023 176.870 -0.061 0.000 1.076 470 L CA 1.499 56.266 54.840 -0.122 0.000 0.749 470 L CB -0.625 41.396 42.059 -0.064 0.000 0.893 470 L HN 0.318 nan 8.230 nan 0.000 0.432 471 D N -0.846 119.530 120.400 -0.041 0.000 2.117 471 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 471 D C 2.080 178.386 176.300 0.011 0.000 0.987 471 D CA 1.652 55.652 54.000 0.000 0.000 0.829 471 D CB -0.134 40.666 40.800 -0.001 0.000 0.961 471 D HN 0.271 nan 8.370 nan 0.000 0.460 472 T N 1.323 115.866 114.554 -0.018 0.000 2.777 472 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 472 T C 1.918 176.630 174.700 0.020 0.000 1.040 472 T CA 0.423 62.528 62.100 0.008 0.000 1.141 472 T CB -0.316 68.554 68.868 0.004 0.000 0.868 472 T HN 0.027 nan 8.240 nan 0.000 0.444 473 L N 1.661 122.859 121.223 -0.041 0.000 2.013 473 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 473 L C 2.226 179.154 176.870 0.097 0.000 1.073 473 L CA 1.874 56.696 54.840 -0.030 0.000 0.753 473 L CB -0.733 41.251 42.059 -0.125 0.000 0.890 473 L HN 0.283 nan 8.230 nan 0.000 0.432 474 E N -0.705 119.562 120.200 0.112 0.000 2.077 474 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 474 E C 1.849 178.537 176.600 0.148 0.000 0.989 474 E CA 1.244 57.736 56.400 0.154 0.000 0.800 474 E CB -0.214 29.574 29.700 0.148 0.000 0.746 474 E HN 0.552 nan 8.360 nan 0.000 0.452 475 D N 0.697 121.173 120.400 0.127 0.000 2.104 475 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 475 D C 1.680 178.114 176.300 0.222 0.000 0.994 475 D CA 0.933 55.021 54.000 0.147 0.000 0.830 475 D CB -0.383 40.483 40.800 0.110 0.000 0.959 475 D HN 0.085 nan 8.370 nan 0.000 0.452 476 N N 0.573 119.423 118.700 0.249 0.000 2.120 476 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 476 N C 1.774 177.615 175.510 0.551 0.000 1.024 476 N CA 0.409 53.705 53.050 0.411 0.000 0.852 476 N CB -0.263 38.510 38.487 0.476 0.000 1.003 476 N HN 0.154 nan 8.380 nan 0.000 0.424 477 R N 1.400 122.150 120.500 0.416 0.000 2.094 477 R HA -0.092 4.248 4.340 -0.000 0.000 0.239 477 R C 1.207 177.699 176.300 0.320 0.000 1.137 477 R CA 1.376 57.694 56.100 0.364 0.000 0.943 477 R CB -0.462 29.978 30.300 0.233 0.000 0.850 477 R HN 0.265 nan 8.270 nan 0.000 0.433 478 N N -0.228 118.622 118.700 0.250 0.000 2.205 478 N HA -0.209 4.531 4.740 -0.000 0.000 0.186 478 N C 1.390 177.020 175.510 0.200 0.000 1.015 478 N CA 1.353 54.515 53.050 0.186 0.000 0.862 478 N CB -0.581 37.993 38.487 0.145 0.000 0.986 478 N HN 0.401 nan 8.380 nan 0.000 0.429 479 W N 0.674 122.026 121.300 0.086 0.000 2.409 479 W HA -0.099 4.562 4.660 0.000 0.000 0.299 479 W C 1.766 178.251 176.519 -0.057 0.000 1.203 479 W CA 0.927 58.265 57.345 -0.011 0.000 1.298 479 W CB -0.444 28.975 29.460 -0.068 0.000 1.127 479 W HN -0.016 nan 8.180 nan 0.000 0.528 480 Y N 0.621 121.095 120.300 0.290 0.000 2.200 480 Y HA -0.282 4.268 4.550 -0.000 0.000 0.290 480 Y C 2.702 178.574 175.900 -0.047 0.000 1.137 480 Y CA 2.251 60.413 58.100 0.103 0.000 1.163 480 Y CB -1.157 37.442 38.460 0.232 0.000 0.988 480 Y HN 0.025 nan 8.280 nan 0.000 0.518 481 Q N 0.528 120.423 119.800 0.158 0.000 2.030 481 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 481 Q C 2.289 178.268 176.000 -0.035 0.000 0.986 481 Q CA 2.115 57.960 55.803 0.070 0.000 0.843 481 Q CB -0.700 28.086 28.738 0.079 0.000 0.904 481 Q HN 0.382 nan 8.270 nan 0.000 0.420 482 A N -0.267 122.489 122.820 -0.107 0.000 2.125 482 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 482 A C 1.793 179.209 177.584 -0.281 0.000 1.156 482 A CA 1.440 53.368 52.037 -0.182 0.000 0.671 482 A CB -0.434 18.443 19.000 -0.205 0.000 0.794 482 A HN 0.445 nan 8.150 nan 0.000 0.459 483 M N -0.593 118.782 119.600 -0.376 0.000 2.595 483 M HA 0.233 4.713 4.480 -0.000 0.000 0.248 483 M C 0.033 176.237 176.300 -0.160 0.000 1.119 483 M CA 0.469 55.539 55.300 -0.384 0.000 1.079 483 M CB -0.610 31.628 32.600 -0.605 0.000 1.472 483 M HN 0.250 nan 8.290 nan 0.000 0.501 484 I N 1.699 122.218 120.570 -0.085 0.000 2.337 484 I HA 0.060 4.230 4.170 -0.000 0.000 0.291 484 I C -1.262 174.833 176.117 -0.036 0.000 1.046 484 I CA -1.440 59.845 61.300 -0.025 0.000 1.324 484 I CB 0.779 38.787 38.000 0.014 0.000 1.409 484 I HN -0.040 nan 8.210 nan 0.000 0.494 485 P HA -0.139 nan 4.420 nan 0.000 0.219 485 P C -0.163 177.126 177.300 -0.018 0.000 1.146 485 P CA 1.122 64.205 63.100 -0.029 0.000 0.808 485 P CB 0.154 31.842 31.700 -0.019 0.000 0.779 486 Q N -0.731 119.065 119.800 -0.006 0.000 2.221 486 Q HA 0.538 4.878 4.340 -0.000 0.000 0.242 486 Q C 0.437 176.438 176.000 0.001 0.000 0.940 486 Q CA -0.569 55.235 55.803 0.000 0.000 0.896 486 Q CB 0.214 28.958 28.738 0.009 0.000 1.226 486 Q HN 0.043 nan 8.270 nan 0.000 0.463 487 A N 0.000 122.822 122.820 0.003 0.000 2.254 487 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 487 A CA 0.000 52.040 52.037 0.005 0.000 0.836 487 A CB 0.000 19.004 19.000 0.007 0.000 0.831 487 A HN 0.000 nan 8.150 nan 0.000 0.486