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 1xlz_1_B DATA FIRST_RESID 163 DATA SEQUENCE EDHLAKELED LNKWGLNIFN VAGYSHNRPL TXIMYAIFQE RDLLKTFRIS DATA SEQUENCE SDTFITYMMT LEDHYHSDVA YHNSLHAADV AQSTHVLLST PALDAVFTDL DATA SEQUENCE EILAAIFAAA IHDVDHPGVS NQFLINTNSE LALMYNDESV LENHHLAVGF DATA SEQUENCE KLLQEEHXDI FMNLTKKQRQ TLRKMVIDMV LATDMSKHMS LLADLKTMVE DATA SEQUENCE TKKVTSSGVL LLDNYTDRIQ VLRNMVHCAD LSNPTKSLEL YRQWTDRIME DATA SEQUENCE EFFQQGDKER ERGMEISPMC DKHTASVEKS QVGFIDYIVH PLWETWADLV DATA SEQUENCE QPDAQDILDT LEDNRNWYQS MIP 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 163 E HA 0.000 nan 4.350 nan 0.000 0.291 163 E C 0.000 176.537 176.600 -0.105 0.000 1.382 163 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 163 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 164 D N 0.181 120.469 120.400 -0.187 0.000 2.149 164 D HA -0.057 4.582 4.640 -0.002 0.000 0.201 164 D C 1.649 177.784 176.300 -0.275 0.000 0.972 164 D CA 1.090 54.957 54.000 -0.221 0.000 0.835 164 D CB -0.089 40.534 40.800 -0.296 0.000 0.966 164 D HN 0.248 nan 8.370 nan 0.000 0.476 165 H N 0.664 119.528 119.070 -0.344 0.000 2.352 165 H HA -0.105 4.450 4.556 -0.002 0.000 0.299 165 H C 2.276 177.361 175.328 -0.405 0.000 1.097 165 H CA 0.590 56.298 56.048 -0.567 0.000 1.311 165 H CB -0.269 28.683 29.762 -1.350 0.000 1.377 165 H HN 0.133 nan 8.280 nan 0.000 0.504 166 L N 0.961 122.086 121.223 -0.164 0.000 2.017 166 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 166 L C 2.574 179.472 176.870 0.047 0.000 1.073 166 L CA 1.930 56.806 54.840 0.059 0.000 0.745 166 L CB -0.906 41.204 42.059 0.086 0.000 0.894 166 L HN 0.170 nan 8.230 nan 0.000 0.432 167 A N -0.541 122.278 122.820 -0.001 0.000 1.933 167 A HA -0.274 4.045 4.320 -0.002 0.000 0.218 167 A C 2.406 179.995 177.584 0.008 0.000 1.175 167 A CA 1.967 54.007 52.037 0.005 0.000 0.628 167 A CB -0.634 18.357 19.000 -0.015 0.000 0.814 167 A HN 0.519 nan 8.150 nan 0.000 0.444 168 K N -0.249 120.145 120.400 -0.009 0.000 2.097 168 K HA -0.198 4.121 4.320 -0.002 0.000 0.206 168 K C 1.927 178.556 176.600 0.048 0.000 1.049 168 K CA 1.804 58.097 56.287 0.009 0.000 0.933 168 K CB -0.135 32.361 32.500 -0.006 0.000 0.717 168 K HN 0.336 nan 8.250 nan 0.000 0.442 169 E N 0.707 120.955 120.200 0.078 0.000 2.106 169 E HA -0.080 4.269 4.350 -0.002 0.000 0.192 169 E C 1.613 178.260 176.600 0.079 0.000 0.984 169 E CA 1.164 57.626 56.400 0.104 0.000 0.806 169 E CB -0.130 29.672 29.700 0.169 0.000 0.750 169 E HN 0.406 nan 8.360 nan 0.000 0.458 170 L N 0.569 121.833 121.223 0.069 0.000 2.551 170 L HA -0.021 4.317 4.340 -0.002 0.000 0.228 170 L C 1.868 178.769 176.870 0.052 0.000 1.153 170 L CA 0.575 55.450 54.840 0.058 0.000 0.851 170 L CB -0.284 41.806 42.059 0.052 0.000 0.959 170 L HN 0.172 nan 8.230 nan 0.000 0.451 171 E N 0.178 120.408 120.200 0.049 0.000 2.204 171 E HA -0.183 4.166 4.350 -0.002 0.000 0.195 171 E C 0.602 177.238 176.600 0.060 0.000 0.990 171 E CA 0.847 57.275 56.400 0.047 0.000 0.821 171 E CB 0.095 29.817 29.700 0.038 0.000 0.750 171 E HN 0.466 nan 8.360 nan 0.000 0.477 172 D N 0.271 120.711 120.400 0.067 0.000 2.336 172 D HA -0.009 4.630 4.640 -0.002 0.000 0.228 172 D C 1.457 177.816 176.300 0.098 0.000 1.120 172 D CA -0.068 53.980 54.000 0.080 0.000 0.839 172 D CB 0.223 41.068 40.800 0.074 0.000 0.932 172 D HN 0.062 nan 8.370 nan 0.000 0.509 173 L N 1.173 122.455 121.223 0.097 0.000 2.021 173 L HA -0.223 4.116 4.340 -0.002 0.000 0.215 173 L C 1.041 178.046 176.870 0.224 0.000 1.074 173 L CA 1.777 56.688 54.840 0.119 0.000 0.760 173 L CB -0.389 41.718 42.059 0.080 0.000 0.889 173 L HN -0.053 nan 8.230 nan 0.000 0.433 174 N N -0.230 118.601 118.700 0.218 0.000 2.370 174 N HA 0.057 4.795 4.740 -0.002 0.000 0.198 174 N C -0.372 175.236 175.510 0.164 0.000 1.156 174 N CA 0.372 53.550 53.050 0.213 0.000 0.839 174 N CB 0.021 38.600 38.487 0.154 0.000 0.989 174 N HN 0.494 nan 8.380 nan 0.000 0.468 175 K N -0.993 119.512 120.400 0.175 0.000 2.259 175 K HA 0.163 4.482 4.320 -0.002 0.000 0.249 175 K C 0.200 176.948 176.600 0.246 0.000 0.942 175 K CA -0.813 55.589 56.287 0.192 0.000 0.816 175 K CB 1.957 34.543 32.500 0.143 0.000 1.155 175 K HN 0.021 nan 8.250 nan 0.000 0.428 176 W N 1.941 123.266 121.300 0.041 0.000 2.374 176 W HA -0.096 4.562 4.660 -0.003 0.000 0.288 176 W C 1.069 177.612 176.519 0.040 0.000 1.218 176 W CA 1.730 59.094 57.345 0.031 0.000 1.245 176 W CB 0.293 29.754 29.460 0.002 0.000 1.126 176 W HN 0.889 nan 8.180 nan 0.000 0.545 177 G N 0.901 109.802 108.800 0.168 0.000 2.956 177 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.207 177 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.207 177 G C 0.388 175.315 174.900 0.045 0.000 1.162 177 G CA -0.460 44.690 45.100 0.082 0.000 0.796 177 G HN 0.115 nan 8.290 nan 0.000 0.527 178 L N 0.590 121.834 121.223 0.034 0.000 2.543 178 L HA 0.133 4.472 4.340 -0.002 0.000 0.285 178 L C -0.090 176.794 176.870 0.024 0.000 1.236 178 L CA -0.209 54.651 54.840 0.033 0.000 0.871 178 L CB 0.610 42.686 42.059 0.029 0.000 1.121 178 L HN -0.003 nan 8.230 nan 0.000 0.501 179 N N 4.473 123.199 118.700 0.044 0.000 2.609 179 N HA 0.076 4.814 4.740 -0.002 0.000 0.234 179 N C 0.594 176.125 175.510 0.035 0.000 1.001 179 N CA -0.280 52.809 53.050 0.065 0.000 0.926 179 N CB 0.905 39.430 38.487 0.064 0.000 1.130 179 N HN 0.749 nan 8.380 nan 0.000 0.510 180 I N 3.354 123.913 120.570 -0.018 0.000 2.493 180 I HA -0.051 4.118 4.170 -0.002 0.000 0.254 180 I C 1.148 177.129 176.117 -0.227 0.000 1.160 180 I CA 1.064 62.286 61.300 -0.130 0.000 1.445 180 I CB -0.162 37.737 38.000 -0.170 0.000 1.086 180 I HN 0.398 nan 8.210 nan 0.000 0.433 181 F N 0.684 120.527 119.950 -0.178 0.000 2.102 181 F HA -0.234 4.292 4.527 -0.002 0.000 0.298 181 F C 2.330 177.983 175.800 -0.246 0.000 1.105 181 F CA 1.534 59.385 58.000 -0.247 0.000 1.239 181 F CB -1.019 37.793 39.000 -0.314 0.000 0.991 181 F HN 0.138 nan 8.300 nan 0.000 0.474 182 N N 0.212 118.895 118.700 -0.028 0.000 2.223 182 N HA -0.137 4.602 4.740 -0.002 0.000 0.185 182 N C 2.184 177.573 175.510 -0.202 0.000 1.016 182 N CA 1.421 54.361 53.050 -0.183 0.000 0.863 182 N CB -0.782 37.696 38.487 -0.016 0.000 0.983 182 N HN 0.331 nan 8.380 nan 0.000 0.429 183 V N -0.050 119.829 119.914 -0.059 0.000 2.548 183 V HA 0.062 4.181 4.120 -0.002 0.000 0.249 183 V C 2.034 178.084 176.094 -0.073 0.000 1.055 183 V CA 1.633 63.931 62.300 -0.003 0.000 1.065 183 V CB -0.671 31.169 31.823 0.029 0.000 0.681 183 V HN 0.197 nan 8.190 nan 0.000 0.462 184 A N 1.022 123.761 122.820 -0.136 0.000 1.877 184 A HA 0.024 4.343 4.320 -0.002 0.000 0.216 184 A C 2.425 179.909 177.584 -0.167 0.000 1.186 184 A CA 1.916 53.870 52.037 -0.138 0.000 0.620 184 A CB -1.604 17.300 19.000 -0.161 0.000 0.822 184 A HN 0.764 nan 8.150 nan 0.000 0.443 185 G N -1.890 106.739 108.800 -0.285 0.000 2.432 185 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.219 185 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.219 185 G C 1.180 175.854 174.900 -0.376 0.000 1.135 185 G CA 1.174 46.036 45.100 -0.397 0.000 0.767 185 G HN 0.568 nan 8.290 nan 0.000 0.550 186 Y N 0.713 120.945 120.300 -0.113 0.000 2.457 186 Y HA 0.229 4.777 4.550 -0.002 0.000 0.263 186 Y C 2.217 178.022 175.900 -0.158 0.000 1.164 186 Y CA -0.233 57.785 58.100 -0.138 0.000 1.274 186 Y CB 0.195 38.627 38.460 -0.048 0.000 1.097 186 Y HN 0.245 nan 8.280 nan 0.000 0.523 187 S N -1.874 113.816 115.700 -0.017 0.000 2.602 187 S HA 0.122 4.590 4.470 -0.002 0.000 0.240 187 S C -0.271 174.362 174.600 0.055 0.000 0.992 187 S CA -0.265 57.945 58.200 0.018 0.000 0.971 187 S CB -0.599 62.622 63.200 0.034 0.000 0.855 187 S HN 0.424 nan 8.310 nan 0.000 0.481 188 H N 1.689 120.776 119.070 0.028 0.000 2.750 188 H HA -0.147 4.408 4.556 -0.002 0.000 0.327 188 H C 0.112 175.432 175.328 -0.013 0.000 1.199 188 H CA 0.857 56.910 56.048 0.008 0.000 1.149 188 H CB -2.216 27.555 29.762 0.015 0.000 1.543 188 H HN 0.717 nan 8.280 nan 0.000 0.427 189 N N 0.049 118.774 118.700 0.043 0.000 2.725 189 N HA -0.205 4.534 4.740 -0.002 0.000 0.251 189 N C -0.146 175.362 175.510 -0.004 0.000 1.031 189 N CA 1.061 54.112 53.050 0.001 0.000 0.720 189 N CB -0.185 38.306 38.487 0.006 0.000 0.930 189 N HN 0.509 nan 8.380 nan 0.000 0.543 190 R N -0.409 120.088 120.500 -0.005 0.000 2.701 190 R HA 0.138 4.477 4.340 -0.002 0.000 0.281 190 R C -1.867 174.413 176.300 -0.033 0.000 1.367 190 R CA -1.047 55.042 56.100 -0.019 0.000 1.510 190 R CB 0.923 31.224 30.300 0.002 0.000 1.306 190 R HN 0.239 nan 8.270 nan 0.000 0.682 191 P HA -0.163 nan 4.420 nan 0.000 0.217 191 P C 1.308 178.561 177.300 -0.078 0.000 1.150 191 P CA 0.709 63.762 63.100 -0.078 0.000 0.832 191 P CB 0.427 32.049 31.700 -0.131 0.000 0.787 192 L N -0.224 120.931 121.223 -0.113 0.000 2.056 192 L HA 0.033 4.372 4.340 -0.002 0.000 0.207 192 L C 1.101 177.934 176.870 -0.062 0.000 1.078 192 L CA 1.679 56.447 54.840 -0.120 0.000 0.749 192 L CB -1.587 40.354 42.059 -0.196 0.000 0.901 192 L HN -0.113 nan 8.230 nan 0.000 0.433 196 M N -0.214 119.483 119.600 0.162 0.000 2.117 196 M HA -0.136 4.343 4.480 -0.002 0.000 0.262 196 M C 2.204 178.770 176.300 0.444 0.000 1.065 196 M CA 2.004 57.474 55.300 0.282 0.000 1.114 196 M CB -1.149 31.561 32.600 0.183 0.000 1.361 196 M HN 0.417 nan 8.290 nan 0.000 0.408 197 Y N 1.178 121.661 120.300 0.305 0.000 2.145 197 Y HA -0.141 4.408 4.550 -0.002 0.000 0.286 197 Y C 2.483 178.468 175.900 0.142 0.000 1.145 197 Y CA 1.736 60.000 58.100 0.273 0.000 1.148 197 Y CB -0.678 37.916 38.460 0.222 0.000 0.981 197 Y HN 0.209 nan 8.280 nan 0.000 0.507 198 A N 0.147 123.033 122.820 0.110 0.000 1.908 198 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 198 A C 2.342 179.884 177.584 -0.070 0.000 1.181 198 A CA 2.091 54.110 52.037 -0.030 0.000 0.627 198 A CB -1.173 17.836 19.000 0.014 0.000 0.818 198 A HN 0.538 nan 8.150 nan 0.000 0.445 199 I N -2.056 118.501 120.570 -0.022 0.000 2.252 199 I HA -0.219 3.949 4.170 -0.002 0.000 0.245 199 I C 2.214 178.319 176.117 -0.020 0.000 1.102 199 I CA 1.204 62.416 61.300 -0.148 0.000 1.385 199 I CB -0.337 37.611 38.000 -0.087 0.000 1.064 199 I HN 0.273 nan 8.210 nan 0.000 0.414 200 F N 0.985 120.852 119.950 -0.139 0.000 2.171 200 F HA -0.204 4.321 4.527 -0.003 0.000 0.300 200 F C 2.685 178.348 175.800 -0.228 0.000 1.090 200 F CA 1.398 59.282 58.000 -0.193 0.000 1.293 200 F CB -0.597 38.157 39.000 -0.410 0.000 1.013 200 F HN 0.102 nan 8.300 nan 0.000 0.486 201 Q N -0.441 119.272 119.800 -0.146 0.000 2.083 201 Q HA -0.222 4.117 4.340 -0.002 0.000 0.198 201 Q C 2.146 178.075 176.000 -0.119 0.000 0.969 201 Q CA 1.556 57.238 55.803 -0.202 0.000 0.838 201 Q CB -0.291 28.240 28.738 -0.345 0.000 0.900 201 Q HN 0.356 nan 8.270 nan 0.000 0.436 202 E N 1.347 121.490 120.200 -0.096 0.000 2.058 202 E HA -0.176 4.172 4.350 -0.002 0.000 0.194 202 E C 1.557 178.152 176.600 -0.008 0.000 0.997 202 E CA 1.393 57.772 56.400 -0.036 0.000 0.801 202 E CB 0.031 29.721 29.700 -0.016 0.000 0.746 202 E HN 0.128 nan 8.360 nan 0.000 0.450 203 R N -0.080 120.404 120.500 -0.026 0.000 2.313 203 R HA 0.020 4.359 4.340 -0.002 0.000 0.199 203 R C 0.061 176.321 176.300 -0.066 0.000 0.958 203 R CA 0.720 56.806 56.100 -0.023 0.000 1.047 203 R CB 0.161 30.436 30.300 -0.041 0.000 0.955 203 R HN 0.189 nan 8.270 nan 0.000 0.481 204 D N -0.207 120.145 120.400 -0.080 0.000 3.041 204 D HA -0.193 4.446 4.640 -0.002 0.000 0.220 204 D C 0.659 176.906 176.300 -0.088 0.000 1.157 204 D CA 0.626 54.578 54.000 -0.079 0.000 0.876 204 D CB -1.054 39.706 40.800 -0.068 0.000 1.107 204 D HN 0.276 nan 8.370 nan 0.000 0.422 205 L N -0.120 121.033 121.223 -0.117 0.000 2.201 205 L HA -0.098 4.241 4.340 -0.002 0.000 0.212 205 L C 2.666 179.602 176.870 0.110 0.000 1.105 205 L CA 0.722 55.526 54.840 -0.059 0.000 0.775 205 L CB -0.211 41.582 42.059 -0.443 0.000 0.913 205 L HN 0.185 nan 8.230 nan 0.000 0.440 206 L N -0.467 120.798 121.223 0.070 0.000 2.093 206 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 206 L C 2.486 179.390 176.870 0.056 0.000 1.085 206 L CA 1.380 56.269 54.840 0.080 0.000 0.755 206 L CB -0.421 41.642 42.059 0.007 0.000 0.904 206 L HN 0.201 nan 8.230 nan 0.000 0.435 207 K N -0.555 119.844 120.400 -0.001 0.000 2.044 207 K HA -0.049 4.270 4.320 -0.002 0.000 0.204 207 K C 2.106 178.659 176.600 -0.079 0.000 1.049 207 K CA 1.516 57.786 56.287 -0.027 0.000 0.945 207 K CB -0.377 32.098 32.500 -0.042 0.000 0.724 207 K HN 0.104 nan 8.250 nan 0.000 0.440 208 T N 0.699 115.151 114.554 -0.170 0.000 2.699 208 T HA -0.131 4.218 4.350 -0.002 0.000 0.268 208 T C 0.943 175.323 174.700 -0.534 0.000 1.036 208 T CA 1.412 63.263 62.100 -0.415 0.000 1.147 208 T CB -0.189 68.303 68.868 -0.627 0.000 0.862 208 T HN 0.080 nan 8.240 nan 0.000 0.446 209 F N 0.470 120.439 119.950 0.032 0.000 2.639 209 F HA 0.436 4.962 4.527 -0.002 0.000 0.302 209 F C 0.763 176.604 175.800 0.068 0.000 1.097 209 F CA -0.792 57.244 58.000 0.061 0.000 1.294 209 F CB -0.237 38.825 39.000 0.102 0.000 1.027 209 F HN -0.129 nan 8.300 nan 0.000 0.550 210 R N 0.972 121.560 120.500 0.147 0.000 3.264 210 R HA -0.181 4.158 4.340 -0.002 0.000 0.251 210 R C -0.842 175.537 176.300 0.132 0.000 0.971 210 R CA 0.290 56.456 56.100 0.110 0.000 0.658 210 R CB -2.390 27.964 30.300 0.090 0.000 1.095 210 R HN 0.301 nan 8.270 nan 0.000 0.443 211 I N 0.842 121.500 120.570 0.146 0.000 2.307 211 I HA 0.124 4.293 4.170 -0.002 0.000 0.289 211 I C 0.794 176.982 176.117 0.118 0.000 1.021 211 I CA -0.393 60.990 61.300 0.138 0.000 1.224 211 I CB 1.734 39.836 38.000 0.168 0.000 1.376 211 I HN 0.097 nan 8.210 nan 0.000 0.470 212 S N 3.570 119.335 115.700 0.109 0.000 2.560 212 S HA 0.001 4.470 4.470 -0.002 0.000 0.284 212 S C 1.386 176.073 174.600 0.146 0.000 1.327 212 S CA -0.268 57.996 58.200 0.107 0.000 1.055 212 S CB 1.185 64.438 63.200 0.089 0.000 0.868 212 S HN 0.697 nan 8.310 nan 0.000 0.506 213 S N 2.115 117.904 115.700 0.147 0.000 2.382 213 S HA -0.159 4.310 4.470 -0.002 0.000 0.228 213 S C 1.760 176.443 174.600 0.137 0.000 1.027 213 S CA 1.633 59.947 58.200 0.189 0.000 0.991 213 S CB -0.386 62.926 63.200 0.186 0.000 0.823 213 S HN 0.915 nan 8.310 nan 0.000 0.469 214 D N 0.772 121.228 120.400 0.092 0.000 2.144 214 D HA -0.082 4.556 4.640 -0.002 0.000 0.200 214 D C 1.675 178.020 176.300 0.075 0.000 0.978 214 D CA 1.450 55.487 54.000 0.062 0.000 0.833 214 D CB -1.197 39.634 40.800 0.051 0.000 0.961 214 D HN 0.256 nan 8.370 nan 0.000 0.470 215 T N -0.319 114.293 114.554 0.096 0.000 2.746 215 T HA -0.091 4.257 4.350 -0.002 0.000 0.267 215 T C 1.424 176.172 174.700 0.080 0.000 1.039 215 T CA 1.034 63.180 62.100 0.077 0.000 1.142 215 T CB -0.598 68.309 68.868 0.065 0.000 0.866 215 T HN 0.170 nan 8.240 nan 0.000 0.444 216 F N 1.774 121.710 119.950 -0.024 0.000 2.102 216 F HA -0.049 4.477 4.527 -0.002 0.000 0.298 216 F C 1.954 177.738 175.800 -0.027 0.000 1.105 216 F CA 0.944 58.916 58.000 -0.048 0.000 1.239 216 F CB -0.299 38.684 39.000 -0.027 0.000 0.991 216 F HN 0.010 nan 8.300 nan 0.000 0.474 217 I N -0.104 120.460 120.570 -0.010 0.000 2.252 217 I HA -0.234 3.935 4.170 -0.002 0.000 0.245 217 I C 2.305 178.338 176.117 -0.141 0.000 1.102 217 I CA 1.545 62.762 61.300 -0.139 0.000 1.385 217 I CB -1.903 36.017 38.000 -0.134 0.000 1.064 217 I HN 0.164 nan 8.210 nan 0.000 0.414 218 T N 0.445 114.959 114.554 -0.067 0.000 2.708 218 T HA -0.245 4.104 4.350 -0.002 0.000 0.266 218 T C 1.884 176.522 174.700 -0.104 0.000 1.037 218 T CA 1.578 63.649 62.100 -0.049 0.000 1.146 218 T CB -0.554 68.329 68.868 0.025 0.000 0.865 218 T HN 0.334 nan 8.240 nan 0.000 0.435 219 Y N 1.268 121.431 120.300 -0.229 0.000 2.145 219 Y HA -0.145 4.404 4.550 -0.003 0.000 0.286 219 Y C 2.288 178.022 175.900 -0.278 0.000 1.145 219 Y CA 1.306 59.248 58.100 -0.264 0.000 1.148 219 Y CB -0.263 38.006 38.460 -0.318 0.000 0.981 219 Y HN 0.024 nan 8.280 nan 0.000 0.507 220 M N -0.326 119.079 119.600 -0.324 0.000 2.132 220 M HA -0.217 4.261 4.480 -0.002 0.000 0.263 220 M C 2.219 178.357 176.300 -0.271 0.000 1.065 220 M CA 1.631 56.714 55.300 -0.361 0.000 1.122 220 M CB -1.048 31.262 32.600 -0.483 0.000 1.365 220 M HN 0.459 nan 8.290 nan 0.000 0.411 221 M N -0.776 118.697 119.600 -0.212 0.000 2.117 221 M HA -0.179 4.300 4.480 -0.002 0.000 0.262 221 M C 1.982 178.211 176.300 -0.119 0.000 1.065 221 M CA 1.667 56.887 55.300 -0.134 0.000 1.114 221 M CB -0.750 31.791 32.600 -0.098 0.000 1.361 221 M HN 0.254 nan 8.290 nan 0.000 0.408 222 T N 1.029 115.479 114.554 -0.173 0.000 2.777 222 T HA -0.121 4.228 4.350 -0.002 0.000 0.266 222 T C 1.682 176.338 174.700 -0.075 0.000 1.040 222 T CA 1.082 63.112 62.100 -0.116 0.000 1.141 222 T CB -0.312 68.442 68.868 -0.189 0.000 0.868 222 T HN 0.234 nan 8.240 nan 0.000 0.444 223 L N 1.491 122.509 121.223 -0.341 0.000 2.017 223 L HA -0.034 4.305 4.340 -0.002 0.000 0.208 223 L C 2.486 179.377 176.870 0.035 0.000 1.073 223 L CA 1.991 56.664 54.840 -0.279 0.000 0.745 223 L CB -0.678 41.124 42.059 -0.427 0.000 0.894 223 L HN 0.266 nan 8.230 nan 0.000 0.432 224 E N -0.800 119.409 120.200 0.016 0.000 2.085 224 E HA -0.274 4.075 4.350 -0.002 0.000 0.194 224 E C 1.672 178.351 176.600 0.133 0.000 0.994 224 E CA 1.619 58.077 56.400 0.097 0.000 0.801 224 E CB -0.092 29.593 29.700 -0.025 0.000 0.743 224 E HN 0.546 nan 8.360 nan 0.000 0.453 225 D N -0.609 119.830 120.400 0.065 0.000 2.218 225 D HA -0.131 4.508 4.640 -0.002 0.000 0.204 225 D C 1.270 177.557 176.300 -0.023 0.000 0.976 225 D CA 0.995 55.002 54.000 0.011 0.000 0.853 225 D CB -0.217 40.556 40.800 -0.045 0.000 0.939 225 D HN 0.395 nan 8.370 nan 0.000 0.481 226 H N -1.668 117.411 119.070 0.015 0.000 2.551 226 H HA 0.084 4.639 4.556 -0.002 0.000 0.266 226 H C -0.178 175.133 175.328 -0.029 0.000 0.977 226 H CA 0.162 56.207 56.048 -0.006 0.000 1.163 226 H CB -0.069 29.628 29.762 -0.109 0.000 1.381 226 H HN 0.139 nan 8.280 nan 0.000 0.581 227 Y N 0.908 121.262 120.300 0.090 0.000 2.335 227 Y HA 0.095 4.644 4.550 -0.002 0.000 0.331 227 Y C 0.428 176.415 175.900 0.146 0.000 1.094 227 Y CA -0.306 57.814 58.100 0.034 0.000 1.253 227 Y CB 0.381 38.829 38.460 -0.020 0.000 1.203 227 Y HN 0.250 nan 8.280 nan 0.000 0.508 228 H N 1.110 120.277 119.070 0.163 0.000 2.742 228 H HA 0.090 4.645 4.556 -0.002 0.000 0.302 228 H C 0.818 176.202 175.328 0.093 0.000 1.069 228 H CA -0.049 56.058 56.048 0.099 0.000 1.446 228 H CB 1.042 30.858 29.762 0.090 0.000 1.462 228 H HN 0.787 nan 8.280 nan 0.000 0.499 229 S N 1.594 117.397 115.700 0.172 0.000 2.453 229 S HA -0.174 4.295 4.470 -0.002 0.000 0.231 229 S C 1.322 175.973 174.600 0.086 0.000 1.005 229 S CA 0.804 59.062 58.200 0.097 0.000 0.949 229 S CB 0.010 63.241 63.200 0.052 0.000 0.774 229 S HN 0.784 nan 8.310 nan 0.000 0.510 230 D N 1.261 121.721 120.400 0.099 0.000 2.336 230 D HA 0.059 4.698 4.640 -0.002 0.000 0.229 230 D C 0.100 176.462 176.300 0.103 0.000 1.061 230 D CA -0.110 53.938 54.000 0.079 0.000 0.875 230 D CB -0.295 40.535 40.800 0.051 0.000 0.904 230 D HN 0.294 nan 8.370 nan 0.000 0.525 231 V N 1.139 121.137 119.914 0.139 0.000 2.370 231 V HA 0.457 4.575 4.120 -0.002 0.000 0.279 231 V C 1.426 177.579 176.094 0.098 0.000 1.029 231 V CA -0.248 62.132 62.300 0.134 0.000 0.870 231 V CB 1.097 33.023 31.823 0.171 0.000 0.984 231 V HN 0.208 nan 8.190 nan 0.000 0.451 232 A N 4.269 127.141 122.820 0.086 0.000 1.902 232 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 232 A C 1.782 179.420 177.584 0.089 0.000 1.181 232 A CA 1.893 53.974 52.037 0.073 0.000 0.623 232 A CB -0.333 18.702 19.000 0.059 0.000 0.818 232 A HN 0.918 nan 8.150 nan 0.000 0.443 233 Y N -0.980 119.268 120.300 -0.087 0.000 2.472 233 Y HA 0.185 4.733 4.550 -0.002 0.000 0.288 233 Y C 0.901 176.623 175.900 -0.296 0.000 1.154 233 Y CA 0.654 58.634 58.100 -0.199 0.000 1.238 233 Y CB 0.183 38.399 38.460 -0.406 0.000 1.287 233 Y HN 0.378 nan 8.280 nan 0.000 0.524 234 H N 1.887 120.928 119.070 -0.048 0.000 2.966 234 H HA 0.180 4.735 4.556 -0.002 0.000 0.217 234 H C -0.708 174.636 175.328 0.026 0.000 1.906 234 H CA -0.161 55.806 56.048 -0.135 0.000 1.351 234 H CB -0.998 28.495 29.762 -0.449 0.000 1.722 234 H HN 0.417 nan 8.280 nan 0.000 0.562 235 N N -1.724 117.006 118.700 0.052 0.000 2.813 235 N HA 0.102 4.841 4.740 -0.002 0.000 0.320 235 N C 1.116 176.509 175.510 -0.196 0.000 1.315 235 N CA -0.377 52.721 53.050 0.080 0.000 0.871 235 N CB 0.472 38.980 38.487 0.035 0.000 1.241 235 N HN 0.046 nan 8.380 nan 0.000 0.602 236 S N -1.041 114.475 115.700 -0.307 0.000 2.447 236 S HA -0.121 4.348 4.470 -0.002 0.000 0.233 236 S C 1.520 175.864 174.600 -0.427 0.000 1.006 236 S CA 0.437 58.250 58.200 -0.644 0.000 0.957 236 S CB -0.570 62.415 63.200 -0.359 0.000 0.773 236 S HN 0.500 nan 8.310 nan 0.000 0.507 237 L N 1.501 122.566 121.223 -0.263 0.000 2.093 237 L HA 0.007 4.346 4.340 -0.002 0.000 0.208 237 L C 2.450 179.224 176.870 -0.160 0.000 1.085 237 L CA 2.127 56.836 54.840 -0.220 0.000 0.755 237 L CB -0.774 41.144 42.059 -0.237 0.000 0.904 237 L HN 0.536 nan 8.230 nan 0.000 0.435 238 H N -0.580 118.305 119.070 -0.308 0.000 2.357 238 H HA -0.006 4.548 4.556 -0.002 0.000 0.301 238 H C 2.046 177.179 175.328 -0.325 0.000 1.082 238 H CA 1.565 57.340 56.048 -0.455 0.000 1.342 238 H CB -0.155 29.198 29.762 -0.681 0.000 1.389 238 H HN 0.355 nan 8.280 nan 0.000 0.511 239 A N 1.147 123.647 122.820 -0.533 0.000 1.908 239 A HA -0.093 4.225 4.320 -0.002 0.000 0.218 239 A C 2.642 180.022 177.584 -0.340 0.000 1.181 239 A CA 1.900 53.661 52.037 -0.461 0.000 0.627 239 A CB -1.452 17.140 19.000 -0.681 0.000 0.818 239 A HN 0.649 nan 8.150 nan 0.000 0.445 240 A N -0.166 122.463 122.820 -0.319 0.000 1.933 240 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 240 A C 1.836 179.312 177.584 -0.181 0.000 1.175 240 A CA 2.199 54.114 52.037 -0.205 0.000 0.628 240 A CB -0.625 18.268 19.000 -0.179 0.000 0.814 240 A HN 0.574 nan 8.150 nan 0.000 0.444 241 D N -0.581 119.679 120.400 -0.234 0.000 2.144 241 D HA -0.095 4.544 4.640 -0.002 0.000 0.200 241 D C 1.715 177.852 176.300 -0.271 0.000 0.978 241 D CA 1.498 55.362 54.000 -0.228 0.000 0.833 241 D CB -0.054 40.590 40.800 -0.260 0.000 0.961 241 D HN 0.156 nan 8.370 nan 0.000 0.470 242 V N 0.541 120.249 119.914 -0.343 0.000 2.453 242 V HA -0.052 4.067 4.120 -0.002 0.000 0.247 242 V C 2.542 178.535 176.094 -0.168 0.000 1.048 242 V CA 1.458 63.578 62.300 -0.301 0.000 1.049 242 V CB -0.682 30.881 31.823 -0.433 0.000 0.672 242 V HN 0.316 nan 8.190 nan 0.000 0.457 243 A N -0.701 122.046 122.820 -0.122 0.000 1.873 243 A HA -0.244 4.075 4.320 -0.002 0.000 0.215 243 A C 2.259 179.867 177.584 0.040 0.000 1.186 243 A CA 1.793 53.822 52.037 -0.013 0.000 0.616 243 A CB -0.510 18.499 19.000 0.015 0.000 0.823 243 A HN 0.479 nan 8.150 nan 0.000 0.442 244 Q N 0.205 120.007 119.800 0.002 0.000 2.079 244 Q HA -0.123 4.215 4.340 -0.002 0.000 0.200 244 Q C 2.226 178.276 176.000 0.084 0.000 0.974 244 Q CA 1.931 57.769 55.803 0.057 0.000 0.840 244 Q CB -0.230 28.507 28.738 -0.002 0.000 0.898 244 Q HN 0.588 nan 8.270 nan 0.000 0.430 245 S N 0.078 115.754 115.700 -0.041 0.000 2.382 245 S HA -0.103 4.366 4.470 -0.002 0.000 0.228 245 S C 1.969 176.674 174.600 0.175 0.000 1.027 245 S CA 1.596 59.774 58.200 -0.037 0.000 0.991 245 S CB -0.356 62.711 63.200 -0.222 0.000 0.823 245 S HN 0.445 nan 8.310 nan 0.000 0.469 246 T N 0.675 115.284 114.554 0.092 0.000 2.777 246 T HA -0.132 4.216 4.350 -0.002 0.000 0.266 246 T C 1.724 176.512 174.700 0.146 0.000 1.040 246 T CA 1.679 63.830 62.100 0.086 0.000 1.141 246 T CB -0.424 68.460 68.868 0.026 0.000 0.868 246 T HN 0.610 nan 8.240 nan 0.000 0.444 247 H N 0.916 120.038 119.070 0.087 0.000 2.352 247 H HA -0.039 4.516 4.556 -0.002 0.000 0.299 247 H C 1.935 177.346 175.328 0.139 0.000 1.097 247 H CA 1.552 57.659 56.048 0.099 0.000 1.311 247 H CB -0.541 29.276 29.762 0.091 0.000 1.377 247 H HN 0.152 nan 8.280 nan 0.000 0.504 248 V N 0.531 120.497 119.914 0.087 0.000 2.323 248 V HA -0.199 3.920 4.120 -0.002 0.000 0.244 248 V C 2.728 178.906 176.094 0.140 0.000 1.041 248 V CA 1.677 64.037 62.300 0.100 0.000 1.025 248 V CB -0.625 31.426 31.823 0.380 0.000 0.656 248 V HN 0.399 nan 8.190 nan 0.000 0.451 249 L N -0.609 120.753 121.223 0.232 0.000 2.127 249 L HA -0.196 4.143 4.340 -0.002 0.000 0.211 249 L C 2.335 179.332 176.870 0.212 0.000 1.089 249 L CA 1.386 56.357 54.840 0.219 0.000 0.757 249 L CB -0.508 41.641 42.059 0.151 0.000 0.899 249 L HN 0.311 nan 8.230 nan 0.000 0.434 250 L N -1.209 120.098 121.223 0.140 0.000 2.362 250 L HA -0.127 4.212 4.340 -0.002 0.000 0.219 250 L C 2.010 178.962 176.870 0.138 0.000 1.134 250 L CA 0.644 55.580 54.840 0.161 0.000 0.807 250 L CB -0.145 41.972 42.059 0.098 0.000 0.927 250 L HN 0.121 nan 8.230 nan 0.000 0.447 251 S N -1.736 113.997 115.700 0.055 0.000 2.577 251 S HA 0.011 4.480 4.470 -0.002 0.000 0.219 251 S C 0.819 175.449 174.600 0.049 0.000 0.962 251 S CA -0.082 58.133 58.200 0.026 0.000 0.921 251 S CB -0.046 63.123 63.200 -0.051 0.000 0.789 251 S HN 0.308 nan 8.310 nan 0.000 0.497 252 T N 3.496 118.107 114.554 0.095 0.000 2.908 252 T HA 0.083 4.432 4.350 -0.002 0.000 0.301 252 T C -1.693 173.027 174.700 0.033 0.000 1.019 252 T CA -1.289 60.859 62.100 0.080 0.000 1.152 252 T CB 0.661 69.620 68.868 0.151 0.000 0.966 252 T HN 0.025 nan 8.240 nan 0.000 0.540 253 P HA -0.104 nan 4.420 nan 0.000 0.217 253 P C 1.234 178.509 177.300 -0.040 0.000 1.151 253 P CA 1.316 64.406 63.100 -0.017 0.000 0.849 253 P CB -0.019 31.668 31.700 -0.021 0.000 0.787 254 A N -1.229 121.555 122.820 -0.059 0.000 2.125 254 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 254 A C 1.813 179.330 177.584 -0.113 0.000 1.156 254 A CA 1.210 53.189 52.037 -0.097 0.000 0.671 254 A CB -1.246 17.670 19.000 -0.140 0.000 0.794 254 A HN 0.198 nan 8.150 nan 0.000 0.459 255 L N -0.593 120.582 121.223 -0.079 0.000 2.857 255 L HA 0.160 4.499 4.340 -0.002 0.000 0.249 255 L C -0.020 176.780 176.870 -0.116 0.000 1.172 255 L CA -0.440 54.325 54.840 -0.125 0.000 0.980 255 L CB -0.127 41.934 42.059 0.004 0.000 1.299 255 L HN 0.191 nan 8.230 nan 0.000 0.535 256 D N 1.417 121.776 120.400 -0.068 0.000 2.520 256 D HA 0.185 4.824 4.640 -0.002 0.000 0.243 256 D C 1.238 177.495 176.300 -0.071 0.000 1.160 256 D CA 1.061 55.035 54.000 -0.044 0.000 0.877 256 D CB 0.782 41.562 40.800 -0.033 0.000 1.150 256 D HN 0.308 nan 8.370 nan 0.000 0.494 257 A N 2.403 125.196 122.820 -0.044 0.000 2.979 257 A HA -0.236 4.083 4.320 -0.002 0.000 0.260 257 A C 1.663 179.185 177.584 -0.102 0.000 1.282 257 A CA 1.136 53.146 52.037 -0.045 0.000 0.971 257 A CB -1.936 17.041 19.000 -0.038 0.000 1.124 257 A HN 0.478 nan 8.150 nan 0.000 0.826 258 V N -1.531 118.245 119.914 -0.230 0.000 2.488 258 V HA 0.074 4.192 4.120 -0.002 0.000 0.246 258 V C 1.178 177.047 176.094 -0.376 0.000 1.046 258 V CA 1.797 63.853 62.300 -0.407 0.000 1.053 258 V CB -0.428 30.952 31.823 -0.738 0.000 0.679 258 V HN 0.526 nan 8.190 nan 0.000 0.458 259 F N 0.822 120.783 119.950 0.018 0.000 2.397 259 F HA 0.468 4.994 4.527 -0.002 0.000 0.331 259 F C 1.055 176.878 175.800 0.039 0.000 1.090 259 F CA -1.228 56.789 58.000 0.030 0.000 1.065 259 F CB 0.560 39.582 39.000 0.037 0.000 1.184 259 F HN -0.039 nan 8.300 nan 0.000 0.499 260 T N -2.052 112.661 114.554 0.265 0.000 2.766 260 T HA 0.099 4.447 4.350 -0.002 0.000 0.295 260 T C 0.767 175.582 174.700 0.192 0.000 1.024 260 T CA -0.686 61.522 62.100 0.180 0.000 1.018 260 T CB 0.737 69.701 68.868 0.161 0.000 1.002 260 T HN 0.488 nan 8.240 nan 0.000 0.532 261 D N -0.100 120.413 120.400 0.188 0.000 2.144 261 D HA -0.069 4.570 4.640 -0.002 0.000 0.199 261 D C 1.900 178.416 176.300 0.360 0.000 0.984 261 D CA 0.664 54.818 54.000 0.256 0.000 0.834 261 D CB -0.255 40.660 40.800 0.191 0.000 0.955 261 D HN 0.408 nan 8.370 nan 0.000 0.465 262 L N 1.218 122.636 121.223 0.326 0.000 2.093 262 L HA -0.124 4.214 4.340 -0.002 0.000 0.208 262 L C 1.922 178.787 176.870 -0.008 0.000 1.085 262 L CA 1.666 56.552 54.840 0.076 0.000 0.755 262 L CB -0.247 41.850 42.059 0.063 0.000 0.904 262 L HN -0.092 nan 8.230 nan 0.000 0.435 263 E N -0.636 119.599 120.200 0.058 0.000 2.106 263 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 263 E C 2.238 178.802 176.600 -0.059 0.000 0.984 263 E CA 1.376 57.774 56.400 -0.004 0.000 0.806 263 E CB -0.109 29.611 29.700 0.034 0.000 0.750 263 E HN 0.535 nan 8.360 nan 0.000 0.458 264 I N 0.508 121.082 120.570 0.007 0.000 2.252 264 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 264 I C 2.306 178.425 176.117 0.005 0.000 1.102 264 I CA 0.455 61.757 61.300 0.003 0.000 1.385 264 I CB -0.065 37.974 38.000 0.065 0.000 1.064 264 I HN 0.146 nan 8.210 nan 0.000 0.414 265 L N 1.132 122.352 121.223 -0.006 0.000 2.012 265 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 265 L C 2.558 179.483 176.870 0.092 0.000 1.073 265 L CA 2.269 57.099 54.840 -0.018 0.000 0.748 265 L CB -0.740 41.184 42.059 -0.225 0.000 0.891 265 L HN 0.209 nan 8.230 nan 0.000 0.431 266 A N -0.735 122.089 122.820 0.007 0.000 1.933 266 A HA -0.097 4.221 4.320 -0.002 0.000 0.218 266 A C 2.415 180.086 177.584 0.144 0.000 1.175 266 A CA 1.837 53.916 52.037 0.070 0.000 0.628 266 A CB -1.120 17.882 19.000 0.002 0.000 0.814 266 A HN 0.590 nan 8.150 nan 0.000 0.444 267 A N -0.254 122.601 122.820 0.057 0.000 1.897 267 A HA 0.022 4.341 4.320 -0.002 0.000 0.215 267 A C 2.088 179.728 177.584 0.095 0.000 1.181 267 A CA 1.393 53.447 52.037 0.028 0.000 0.620 267 A CB -0.513 18.439 19.000 -0.081 0.000 0.821 267 A HN 0.478 nan 8.150 nan 0.000 0.443 268 I N -1.958 118.708 120.570 0.160 0.000 2.353 268 I HA -0.156 4.013 4.170 -0.002 0.000 0.248 268 I C 2.294 178.601 176.117 0.317 0.000 1.119 268 I CA 1.134 62.575 61.300 0.234 0.000 1.417 268 I CB -0.300 37.871 38.000 0.286 0.000 1.078 268 I HN 0.410 nan 8.210 nan 0.000 0.421 269 F N 1.999 122.100 119.950 0.252 0.000 2.102 269 F HA -0.240 4.285 4.527 -0.003 0.000 0.298 269 F C 2.487 178.382 175.800 0.157 0.000 1.105 269 F CA 1.408 59.550 58.000 0.237 0.000 1.239 269 F CB -0.408 38.768 39.000 0.293 0.000 0.991 269 F HN 0.009 nan 8.300 nan 0.000 0.474 270 A N 0.623 123.534 122.820 0.151 0.000 1.865 270 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 270 A C 2.463 180.059 177.584 0.020 0.000 1.191 270 A CA 2.256 54.329 52.037 0.060 0.000 0.623 270 A CB -1.703 17.368 19.000 0.118 0.000 0.826 270 A HN 0.542 nan 8.150 nan 0.000 0.444 271 A N -0.246 122.583 122.820 0.015 0.000 1.908 271 A HA 0.075 4.394 4.320 -0.002 0.000 0.218 271 A C 2.518 180.152 177.584 0.083 0.000 1.181 271 A CA 2.445 54.462 52.037 -0.034 0.000 0.627 271 A CB -1.095 17.866 19.000 -0.065 0.000 0.818 271 A HN 1.196 nan 8.150 nan 0.000 0.445 272 A N 0.226 123.054 122.820 0.014 0.000 1.933 272 A HA -0.050 4.269 4.320 -0.002 0.000 0.218 272 A C 2.036 179.624 177.584 0.007 0.000 1.175 272 A CA 1.585 53.612 52.037 -0.016 0.000 0.628 272 A CB -0.671 18.307 19.000 -0.037 0.000 0.814 272 A HN 1.107 nan 8.150 nan 0.000 0.444 273 I N -3.498 117.005 120.570 -0.111 0.000 3.956 273 I HA 0.083 4.251 4.170 -0.002 0.000 0.333 273 I C 1.885 177.978 176.117 -0.039 0.000 1.302 273 I CA 0.660 61.881 61.300 -0.132 0.000 1.122 273 I CB -0.459 37.304 38.000 -0.395 0.000 1.013 273 I HN 0.458 nan 8.210 nan 0.000 0.405 274 H N 0.566 119.619 119.070 -0.027 0.000 2.518 274 H HA -0.073 4.482 4.556 -0.002 0.000 0.289 274 H C 0.068 175.337 175.328 -0.100 0.000 1.051 274 H CA 1.296 57.358 56.048 0.024 0.000 1.280 274 H CB -0.220 29.578 29.762 0.059 0.000 1.380 274 H HN 0.404 nan 8.280 nan 0.000 0.566 275 D N 1.005 120.925 120.400 -0.799 0.000 2.563 275 D HA 0.115 4.754 4.640 -0.002 0.000 0.237 275 D C -0.135 175.565 176.300 -1.000 0.000 1.282 275 D CA -0.281 53.059 54.000 -1.100 0.000 0.816 275 D CB 0.904 41.512 40.800 -0.320 0.000 1.066 275 D HN 0.114 nan 8.370 nan 0.000 0.501 276 V N 1.431 120.783 119.914 -0.937 0.000 2.673 276 V HA 0.001 4.120 4.120 -0.002 0.000 0.303 276 V C 0.647 176.448 176.094 -0.488 0.000 1.046 276 V CA 0.697 62.305 62.300 -1.154 0.000 1.126 276 V CB 0.830 32.214 31.823 -0.731 0.000 0.934 276 V HN 0.343 nan 8.190 nan 0.000 0.487 277 D N 3.157 123.258 120.400 -0.498 0.000 2.870 277 D HA -0.218 4.421 4.640 -0.002 0.000 0.228 277 D C 0.123 176.326 176.300 -0.163 0.000 1.147 277 D CA 1.172 55.058 54.000 -0.191 0.000 0.757 277 D CB -1.487 39.417 40.800 0.175 0.000 1.091 277 D HN 0.868 nan 8.370 nan 0.000 0.429 278 H N -0.075 118.797 119.070 -0.329 0.000 3.004 278 H HA 0.134 4.689 4.556 -0.001 0.000 0.316 278 H C -1.497 173.696 175.328 -0.225 0.000 1.014 278 H CA -0.463 55.511 56.048 -0.124 0.000 1.454 278 H CB 1.242 30.934 29.762 -0.117 0.000 1.472 278 H HN 0.129 nan 8.280 nan 0.000 0.571 279 P HA 0.085 nan 4.420 nan 0.000 0.245 279 P C 0.659 178.123 177.300 0.272 0.000 1.206 279 P CA 1.148 64.398 63.100 0.250 0.000 0.781 279 P CB 0.536 32.328 31.700 0.155 0.000 0.994 280 G N -0.333 108.715 108.800 0.413 0.000 2.141 280 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.242 280 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.242 280 G C 0.036 174.992 174.900 0.093 0.000 0.982 280 G CA 0.108 45.316 45.100 0.180 0.000 0.662 280 G HN 0.544 nan 8.290 nan 0.000 0.527 281 V N -1.870 118.103 119.914 0.099 0.000 3.001 281 V HA 0.958 5.077 4.120 -0.002 0.000 0.314 281 V C 0.573 176.705 176.094 0.063 0.000 1.099 281 V CA -0.162 62.078 62.300 -0.099 0.000 0.989 281 V CB 1.556 33.095 31.823 -0.472 0.000 1.040 281 V HN 1.353 nan 8.190 nan 0.000 0.434 282 S N 1.486 117.202 115.700 0.027 0.000 2.645 282 S HA 0.294 4.763 4.470 -0.002 0.000 0.266 282 S C 0.780 175.428 174.600 0.082 0.000 1.258 282 S CA -0.168 58.067 58.200 0.058 0.000 0.990 282 S CB 0.589 63.789 63.200 0.000 0.000 0.967 282 S HN 0.797 nan 8.310 nan 0.000 0.556 283 N N 0.796 119.520 118.700 0.040 0.000 2.069 283 N HA -0.154 4.585 4.740 -0.002 0.000 0.191 283 N C 1.732 177.274 175.510 0.052 0.000 1.031 283 N CA 1.605 54.671 53.050 0.026 0.000 0.852 283 N CB -0.794 37.697 38.487 0.007 0.000 1.018 283 N HN 0.737 nan 8.380 nan 0.000 0.423 284 Q N 0.068 119.901 119.800 0.054 0.000 2.124 284 Q HA -0.032 4.306 4.340 -0.002 0.000 0.202 284 Q C 1.828 177.865 176.000 0.062 0.000 0.977 284 Q CA 1.047 56.876 55.803 0.043 0.000 0.850 284 Q CB -0.554 28.202 28.738 0.029 0.000 0.901 284 Q HN 0.407 nan 8.270 nan 0.000 0.429 285 F N -0.258 119.673 119.950 -0.032 0.000 2.102 285 F HA -0.154 4.372 4.527 -0.002 0.000 0.298 285 F C 1.539 177.329 175.800 -0.017 0.000 1.105 285 F CA 1.327 59.313 58.000 -0.024 0.000 1.239 285 F CB -0.153 38.834 39.000 -0.021 0.000 0.991 285 F HN 0.087 nan 8.300 nan 0.000 0.474 286 L N -0.225 121.119 121.223 0.202 0.000 2.083 286 L HA -0.221 4.117 4.340 -0.002 0.000 0.209 286 L C 2.410 179.264 176.870 -0.027 0.000 1.083 286 L CA 1.238 56.131 54.840 0.088 0.000 0.752 286 L CB -0.599 41.517 42.059 0.094 0.000 0.899 286 L HN 0.213 nan 8.230 nan 0.000 0.433 287 I N -0.269 120.286 120.570 -0.025 0.000 2.233 287 I HA -0.238 3.931 4.170 -0.002 0.000 0.243 287 I C 2.102 178.169 176.117 -0.082 0.000 1.093 287 I CA 0.989 62.266 61.300 -0.039 0.000 1.380 287 I CB -0.305 37.685 38.000 -0.017 0.000 1.067 287 I HN 0.291 nan 8.210 nan 0.000 0.413 288 N N 0.327 118.955 118.700 -0.121 0.000 2.289 288 N HA -0.135 4.604 4.740 -0.002 0.000 0.184 288 N C 1.696 177.083 175.510 -0.206 0.000 1.016 288 N CA 1.876 54.835 53.050 -0.152 0.000 0.872 288 N CB -0.568 37.820 38.487 -0.165 0.000 0.973 288 N HN 0.452 nan 8.380 nan 0.000 0.433 289 T N -2.254 112.123 114.554 -0.296 0.000 3.107 289 T HA 0.114 4.463 4.350 -0.002 0.000 0.249 289 T C 0.243 174.853 174.700 -0.150 0.000 1.096 289 T CA -0.342 61.589 62.100 -0.281 0.000 1.012 289 T CB -0.099 68.498 68.868 -0.451 0.000 0.977 289 T HN 0.067 nan 8.240 nan 0.000 0.527 290 N N 1.929 120.563 118.700 -0.110 0.000 2.735 290 N HA -0.161 4.578 4.740 -0.002 0.000 0.248 290 N C 0.102 175.581 175.510 -0.050 0.000 1.083 290 N CA 1.001 54.011 53.050 -0.066 0.000 0.703 290 N CB -2.029 36.423 38.487 -0.057 0.000 1.005 290 N HN 0.887 nan 8.380 nan 0.000 0.550 291 S N -0.563 115.109 115.700 -0.046 0.000 2.576 291 S HA 0.125 4.594 4.470 -0.002 0.000 0.272 291 S C 1.451 176.038 174.600 -0.022 0.000 1.352 291 S CA -0.389 57.799 58.200 -0.019 0.000 1.021 291 S CB 1.500 64.707 63.200 0.012 0.000 0.887 291 S HN 0.107 nan 8.310 nan 0.000 0.542 292 E N 0.940 121.126 120.200 -0.022 0.000 2.085 292 E HA -0.122 4.226 4.350 -0.002 0.000 0.194 292 E C 1.950 178.521 176.600 -0.048 0.000 0.994 292 E CA 1.209 57.587 56.400 -0.036 0.000 0.801 292 E CB -0.570 29.110 29.700 -0.034 0.000 0.743 292 E HN 0.703 nan 8.360 nan 0.000 0.453 293 L N 0.303 121.503 121.223 -0.038 0.000 2.083 293 L HA -0.162 4.177 4.340 -0.002 0.000 0.209 293 L C 2.471 179.378 176.870 0.061 0.000 1.083 293 L CA 1.114 55.952 54.840 -0.004 0.000 0.752 293 L CB -0.439 41.593 42.059 -0.044 0.000 0.899 293 L HN 0.080 nan 8.230 nan 0.000 0.433 294 A N -0.145 122.691 122.820 0.027 0.000 1.929 294 A HA -0.108 4.210 4.320 -0.002 0.000 0.216 294 A C 2.208 179.796 177.584 0.007 0.000 1.176 294 A CA 1.027 53.085 52.037 0.035 0.000 0.628 294 A CB -0.486 18.519 19.000 0.009 0.000 0.816 294 A HN 0.338 nan 8.150 nan 0.000 0.444 295 L N -1.229 119.977 121.223 -0.027 0.000 2.056 295 L HA -0.176 4.162 4.340 -0.002 0.000 0.207 295 L C 2.809 179.626 176.870 -0.088 0.000 1.078 295 L CA 1.756 56.568 54.840 -0.047 0.000 0.749 295 L CB -0.455 41.575 42.059 -0.049 0.000 0.901 295 L HN 0.564 nan 8.230 nan 0.000 0.433 296 M N -0.921 118.589 119.600 -0.149 0.000 2.117 296 M HA -0.247 4.232 4.480 -0.002 0.000 0.262 296 M C 1.448 177.484 176.300 -0.440 0.000 1.065 296 M CA 1.982 57.084 55.300 -0.330 0.000 1.114 296 M CB -0.005 32.305 32.600 -0.483 0.000 1.361 296 M HN 0.114 nan 8.290 nan 0.000 0.408 297 Y N 0.839 121.128 120.300 -0.018 0.000 2.493 297 Y HA 0.242 4.790 4.550 -0.003 0.000 0.275 297 Y C 0.345 176.235 175.900 -0.017 0.000 1.183 297 Y CA -0.472 57.618 58.100 -0.016 0.000 1.258 297 Y CB -0.334 38.113 38.460 -0.021 0.000 1.108 297 Y HN 0.365 nan 8.280 nan 0.000 0.521 298 N N 1.412 120.150 118.700 0.063 0.000 2.727 298 N HA -0.247 4.492 4.740 -0.002 0.000 0.249 298 N C -0.569 174.970 175.510 0.048 0.000 1.048 298 N CA 1.371 54.445 53.050 0.040 0.000 0.714 298 N CB -1.085 37.420 38.487 0.031 0.000 0.959 298 N HN 0.494 nan 8.380 nan 0.000 0.544 299 D N -2.066 118.366 120.400 0.053 0.000 3.059 299 D HA -0.230 4.409 4.640 -0.002 0.000 0.213 299 D C 0.225 176.545 176.300 0.034 0.000 1.144 299 D CA 1.884 55.905 54.000 0.036 0.000 0.975 299 D CB -0.754 40.056 40.800 0.016 0.000 1.125 299 D HN 0.757 nan 8.370 nan 0.000 0.412 300 E N 0.020 120.249 120.200 0.049 0.000 2.133 300 E HA 0.501 4.850 4.350 -0.002 0.000 0.274 300 E C -0.243 176.353 176.600 -0.006 0.000 0.930 300 E CA -0.459 55.956 56.400 0.025 0.000 0.770 300 E CB 0.945 30.663 29.700 0.030 0.000 1.104 300 E HN 0.009 nan 8.360 nan 0.000 0.403 301 S N 2.657 118.340 115.700 -0.029 0.000 3.410 301 S HA -0.174 4.295 4.470 -0.002 0.000 0.369 301 S C 1.187 175.691 174.600 -0.161 0.000 0.961 301 S CA 0.463 58.618 58.200 -0.075 0.000 1.248 301 S CB -1.413 61.744 63.200 -0.072 0.000 0.914 301 S HN 0.489 nan 8.310 nan 0.000 0.497 302 V N 0.615 120.461 119.914 -0.113 0.000 2.233 302 V HA -0.265 3.854 4.120 -0.002 0.000 0.247 302 V C 2.239 178.161 176.094 -0.286 0.000 1.050 302 V CA 2.534 64.758 62.300 -0.126 0.000 1.010 302 V CB -0.481 31.337 31.823 -0.008 0.000 0.637 302 V HN 0.683 nan 8.190 nan 0.000 0.444 303 L N -0.547 120.502 121.223 -0.289 0.000 2.046 303 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 303 L C 2.605 178.972 176.870 -0.838 0.000 1.077 303 L CA 1.538 56.070 54.840 -0.513 0.000 0.747 303 L CB -0.560 41.224 42.059 -0.458 0.000 0.896 303 L HN 0.331 nan 8.230 nan 0.000 0.432 304 E N -0.204 119.711 120.200 -0.475 0.000 2.106 304 E HA -0.152 4.197 4.350 -0.002 0.000 0.192 304 E C 1.991 178.404 176.600 -0.311 0.000 0.984 304 E CA 0.781 57.002 56.400 -0.298 0.000 0.806 304 E CB -0.208 29.451 29.700 -0.068 0.000 0.750 304 E HN 0.345 nan 8.360 nan 0.000 0.458 305 N N -0.031 118.403 118.700 -0.445 0.000 2.120 305 N HA -0.178 4.561 4.740 -0.002 0.000 0.188 305 N C 1.789 176.973 175.510 -0.544 0.000 1.024 305 N CA 1.189 53.902 53.050 -0.561 0.000 0.852 305 N CB -0.226 37.641 38.487 -1.033 0.000 1.003 305 N HN 0.269 nan 8.380 nan 0.000 0.424 306 H N 0.868 119.515 119.070 -0.704 0.000 2.353 306 H HA -0.060 4.494 4.556 -0.003 0.000 0.300 306 H C 1.810 177.037 175.328 -0.168 0.000 1.090 306 H CA 1.772 57.637 56.048 -0.305 0.000 1.327 306 H CB -0.076 29.563 29.762 -0.206 0.000 1.383 306 H HN 0.292 nan 8.280 nan 0.000 0.508 307 H N -0.050 118.912 119.070 -0.179 0.000 2.352 307 H HA -0.113 4.442 4.556 -0.001 0.000 0.299 307 H C 2.608 177.854 175.328 -0.136 0.000 1.097 307 H CA 1.445 57.371 56.048 -0.204 0.000 1.311 307 H CB -0.591 29.093 29.762 -0.130 0.000 1.377 307 H HN 0.367 nan 8.280 nan 0.000 0.504 308 L N 0.127 121.381 121.223 0.051 0.000 2.056 308 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 308 L C 2.846 179.848 176.870 0.221 0.000 1.078 308 L CA 0.954 55.905 54.840 0.184 0.000 0.749 308 L CB -0.472 41.681 42.059 0.157 0.000 0.901 308 L HN 0.235 nan 8.230 nan 0.000 0.433 309 A N -0.498 122.361 122.820 0.065 0.000 1.902 309 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 309 A C 2.306 179.910 177.584 0.033 0.000 1.181 309 A CA 1.846 53.935 52.037 0.086 0.000 0.623 309 A CB -0.804 18.259 19.000 0.105 0.000 0.818 309 A HN 0.200 nan 8.150 nan 0.000 0.443 310 V N -0.162 119.668 119.914 -0.140 0.000 2.307 310 V HA -0.152 3.967 4.120 -0.002 0.000 0.245 310 V C 2.836 178.862 176.094 -0.114 0.000 1.045 310 V CA 1.940 64.126 62.300 -0.190 0.000 1.024 310 V CB -1.462 30.159 31.823 -0.336 0.000 0.651 310 V HN 0.605 nan 8.190 nan 0.000 0.449 311 G N -1.026 107.738 108.800 -0.060 0.000 2.422 311 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.218 311 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.218 311 G C 1.483 176.439 174.900 0.094 0.000 1.146 311 G CA 0.751 45.838 45.100 -0.021 0.000 0.769 311 G HN 0.469 nan 8.290 nan 0.000 0.547 312 F N 0.430 120.485 119.950 0.176 0.000 2.335 312 F HA 0.226 4.753 4.527 -0.000 0.000 0.296 312 F C 2.550 178.424 175.800 0.123 0.000 1.091 312 F CA 0.867 58.985 58.000 0.197 0.000 1.399 312 F CB 0.141 39.234 39.000 0.156 0.000 1.067 312 F HN -0.049 nan 8.300 nan 0.000 0.520 313 K N 0.852 121.379 120.400 0.212 0.000 2.097 313 K HA -0.101 4.218 4.320 -0.002 0.000 0.206 313 K C 1.911 178.554 176.600 0.071 0.000 1.049 313 K CA 1.076 57.432 56.287 0.115 0.000 0.933 313 K CB -0.542 31.989 32.500 0.052 0.000 0.717 313 K HN 0.308 nan 8.250 nan 0.000 0.442 314 L N 0.857 122.107 121.223 0.045 0.000 2.456 314 L HA -0.098 4.241 4.340 -0.002 0.000 0.224 314 L C 1.982 178.952 176.870 0.166 0.000 1.148 314 L CA 0.376 55.226 54.840 0.017 0.000 0.825 314 L CB -0.166 41.795 42.059 -0.164 0.000 0.937 314 L HN 0.108 nan 8.230 nan 0.000 0.450 315 L N -1.110 120.221 121.223 0.180 0.000 2.554 315 L HA -0.077 4.262 4.340 -0.002 0.000 0.226 315 L C 2.332 179.223 176.870 0.034 0.000 1.137 315 L CA 0.317 55.189 54.840 0.052 0.000 0.863 315 L CB -0.238 41.819 42.059 -0.004 0.000 0.985 315 L HN 0.308 nan 8.230 nan 0.000 0.451 316 Q N 0.221 120.056 119.800 0.058 0.000 2.167 316 Q HA -0.135 4.204 4.340 -0.002 0.000 0.202 316 Q C 0.408 176.428 176.000 0.034 0.000 0.970 316 Q CA 0.898 56.732 55.803 0.053 0.000 0.855 316 Q CB 0.187 28.962 28.738 0.061 0.000 0.911 316 Q HN 0.323 nan 8.270 nan 0.000 0.438 317 E N 0.608 120.810 120.200 0.003 0.000 2.259 317 E HA -0.043 4.305 4.350 -0.002 0.000 0.281 317 E C 0.307 176.899 176.600 -0.014 0.000 1.037 317 E CA -0.008 56.401 56.400 0.016 0.000 0.854 317 E CB 0.904 30.591 29.700 -0.021 0.000 1.051 317 E HN 0.136 nan 8.360 nan 0.000 0.409 318 E N 3.776 124.020 120.200 0.074 0.000 2.114 318 E HA -0.269 4.079 4.350 -0.002 0.000 0.199 318 E C 0.271 176.911 176.600 0.067 0.000 1.008 318 E CA 1.235 57.676 56.400 0.068 0.000 0.810 318 E CB -0.100 29.654 29.700 0.089 0.000 0.739 318 E HN 0.746 nan 8.360 nan 0.000 0.456 322 I N -1.495 118.795 120.570 -0.467 0.000 2.916 322 I HA 0.041 4.210 4.170 -0.002 0.000 0.267 322 I C 0.415 176.313 176.117 -0.365 0.000 1.263 322 I CA 0.701 61.727 61.300 -0.455 0.000 1.471 322 I CB -0.342 37.277 38.000 -0.634 0.000 1.089 322 I HN 0.023 nan 8.210 nan 0.000 0.468 323 F N 0.726 120.578 119.950 -0.164 0.000 2.641 323 F HA 0.351 4.877 4.527 -0.002 0.000 0.302 323 F C 1.942 177.708 175.800 -0.057 0.000 1.098 323 F CA -0.459 57.457 58.000 -0.141 0.000 1.318 323 F CB -0.360 38.507 39.000 -0.222 0.000 1.035 323 F HN 0.040 nan 8.300 nan 0.000 0.551 324 M N 0.429 120.087 119.600 0.097 0.000 2.144 324 M HA -0.231 4.248 4.480 -0.002 0.000 0.260 324 M C 0.949 177.303 176.300 0.091 0.000 1.067 324 M CA 1.850 57.197 55.300 0.078 0.000 1.095 324 M CB -0.026 32.604 32.600 0.050 0.000 1.365 324 M HN -0.022 nan 8.290 nan 0.000 0.406 325 N N 0.310 119.079 118.700 0.114 0.000 2.230 325 N HA 0.238 4.977 4.740 -0.002 0.000 0.202 325 N C -0.140 175.454 175.510 0.141 0.000 1.119 325 N CA 0.107 53.225 53.050 0.115 0.000 0.851 325 N CB 0.184 38.739 38.487 0.113 0.000 0.990 325 N HN 0.349 nan 8.380 nan 0.000 0.497 326 L N 0.565 121.876 121.223 0.148 0.000 2.476 326 L HA 0.165 4.504 4.340 -0.002 0.000 0.255 326 L C 1.047 177.966 176.870 0.082 0.000 1.218 326 L CA 0.135 55.054 54.840 0.131 0.000 0.819 326 L CB 0.186 42.265 42.059 0.033 0.000 1.119 326 L HN -0.085 nan 8.230 nan 0.000 0.485 327 T N 0.242 114.837 114.554 0.069 0.000 2.868 327 T HA 0.021 4.369 4.350 -0.002 0.000 0.292 327 T C 1.105 175.816 174.700 0.019 0.000 1.028 327 T CA -0.329 61.797 62.100 0.044 0.000 1.059 327 T CB 1.186 70.080 68.868 0.043 0.000 0.991 327 T HN 0.555 nan 8.240 nan 0.000 0.531 328 K N 1.616 122.025 120.400 0.015 0.000 2.044 328 K HA -0.173 4.146 4.320 -0.002 0.000 0.210 328 K C 2.187 178.779 176.600 -0.012 0.000 1.049 328 K CA 1.692 57.981 56.287 0.004 0.000 0.927 328 K CB -0.070 32.433 32.500 0.005 0.000 0.713 328 K HN 0.431 nan 8.250 nan 0.000 0.443 329 K N 0.561 120.955 120.400 -0.010 0.000 2.057 329 K HA -0.193 4.126 4.320 -0.002 0.000 0.207 329 K C 2.160 178.740 176.600 -0.033 0.000 1.049 329 K CA 1.616 57.891 56.287 -0.021 0.000 0.931 329 K CB 0.049 32.542 32.500 -0.012 0.000 0.714 329 K HN 0.244 nan 8.250 nan 0.000 0.440 330 Q N -0.143 119.642 119.800 -0.025 0.000 2.084 330 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 330 Q C 2.219 178.145 176.000 -0.123 0.000 0.978 330 Q CA 1.553 57.326 55.803 -0.050 0.000 0.844 330 Q CB -0.024 28.706 28.738 -0.012 0.000 0.898 330 Q HN 0.237 nan 8.270 nan 0.000 0.426 331 R N 0.313 120.745 120.500 -0.114 0.000 2.096 331 R HA -0.165 4.173 4.340 -0.002 0.000 0.235 331 R C 2.314 178.545 176.300 -0.115 0.000 1.127 331 R CA 1.434 57.444 56.100 -0.151 0.000 0.968 331 R CB -0.077 30.186 30.300 -0.062 0.000 0.861 331 R HN 0.291 nan 8.270 nan 0.000 0.440 332 Q N -0.349 119.404 119.800 -0.079 0.000 2.050 332 Q HA -0.147 4.191 4.340 -0.002 0.000 0.202 332 Q C 1.499 177.449 176.000 -0.083 0.000 0.980 332 Q CA 2.058 57.816 55.803 -0.075 0.000 0.840 332 Q CB 0.104 28.804 28.738 -0.063 0.000 0.898 332 Q HN 0.267 nan 8.270 nan 0.000 0.424 333 T N 1.672 116.177 114.554 -0.082 0.000 2.746 333 T HA -0.151 4.197 4.350 -0.002 0.000 0.267 333 T C 1.783 176.456 174.700 -0.046 0.000 1.039 333 T CA 1.234 63.293 62.100 -0.068 0.000 1.142 333 T CB -0.277 68.561 68.868 -0.050 0.000 0.866 333 T HN 0.319 nan 8.240 nan 0.000 0.444 334 L N 0.794 121.951 121.223 -0.110 0.000 2.046 334 L HA -0.064 4.275 4.340 -0.002 0.000 0.208 334 L C 2.724 179.577 176.870 -0.028 0.000 1.077 334 L CA 1.589 56.341 54.840 -0.146 0.000 0.747 334 L CB -0.242 41.566 42.059 -0.418 0.000 0.896 334 L HN 0.089 nan 8.230 nan 0.000 0.432 335 R N 0.086 120.571 120.500 -0.025 0.000 2.073 335 R HA -0.257 4.082 4.340 -0.002 0.000 0.234 335 R C 2.469 178.765 176.300 -0.007 0.000 1.134 335 R CA 2.096 58.209 56.100 0.021 0.000 0.952 335 R CB -0.288 29.927 30.300 -0.142 0.000 0.850 335 R HN 0.349 nan 8.270 nan 0.000 0.433 336 K N 0.161 120.548 120.400 -0.022 0.000 2.063 336 K HA -0.172 4.147 4.320 -0.002 0.000 0.208 336 K C 2.107 178.760 176.600 0.088 0.000 1.048 336 K CA 2.013 58.304 56.287 0.008 0.000 0.928 336 K CB -0.063 32.427 32.500 -0.018 0.000 0.713 336 K HN 0.229 nan 8.250 nan 0.000 0.442 337 M N 0.215 119.887 119.600 0.120 0.000 2.132 337 M HA -0.142 4.336 4.480 -0.002 0.000 0.263 337 M C 2.160 178.539 176.300 0.130 0.000 1.065 337 M CA 1.155 56.540 55.300 0.142 0.000 1.122 337 M CB -0.068 32.605 32.600 0.123 0.000 1.365 337 M HN -0.001 nan 8.290 nan 0.000 0.411 338 V N 0.763 120.786 119.914 0.183 0.000 2.358 338 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 338 V C 2.212 178.448 176.094 0.237 0.000 1.047 338 V CA 1.654 64.118 62.300 0.273 0.000 1.035 338 V CB -0.548 31.578 31.823 0.504 0.000 0.658 338 V HN 0.405 nan 8.190 nan 0.000 0.452 339 I N 0.115 120.794 120.570 0.183 0.000 2.163 339 I HA -0.254 3.915 4.170 -0.002 0.000 0.243 339 I C 2.493 178.659 176.117 0.082 0.000 1.085 339 I CA 1.932 63.295 61.300 0.106 0.000 1.347 339 I CB -0.463 37.545 38.000 0.015 0.000 1.044 339 I HN 0.369 nan 8.210 nan 0.000 0.408 340 D N 0.900 121.347 120.400 0.079 0.000 2.092 340 D HA -0.215 4.423 4.640 -0.002 0.000 0.193 340 D C 2.333 178.664 176.300 0.052 0.000 0.994 340 D CA 1.771 55.809 54.000 0.062 0.000 0.828 340 D CB -0.062 40.786 40.800 0.079 0.000 0.963 340 D HN 0.224 nan 8.370 nan 0.000 0.450 341 M N -0.172 119.465 119.600 0.063 0.000 2.086 341 M HA -0.161 4.318 4.480 -0.002 0.000 0.261 341 M C 2.442 178.784 176.300 0.070 0.000 1.067 341 M CA 0.961 56.290 55.300 0.049 0.000 1.116 341 M CB -0.140 32.488 32.600 0.047 0.000 1.348 341 M HN -0.055 nan 8.290 nan 0.000 0.407 342 V N 0.644 120.623 119.914 0.109 0.000 2.358 342 V HA -0.228 3.891 4.120 -0.002 0.000 0.246 342 V C 2.253 178.415 176.094 0.113 0.000 1.047 342 V CA 1.437 63.825 62.300 0.146 0.000 1.035 342 V CB -0.612 31.320 31.823 0.180 0.000 0.658 342 V HN 0.460 nan 8.190 nan 0.000 0.452 343 L N 0.338 121.602 121.223 0.067 0.000 2.131 343 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 343 L C 2.575 179.456 176.870 0.018 0.000 1.092 343 L CA 1.418 56.276 54.840 0.029 0.000 0.759 343 L CB -0.703 41.362 42.059 0.010 0.000 0.903 343 L HN 0.366 nan 8.230 nan 0.000 0.435 344 A N -0.223 122.603 122.820 0.011 0.000 2.172 344 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 344 A C 2.240 179.786 177.584 -0.064 0.000 1.154 344 A CA 1.582 53.593 52.037 -0.043 0.000 0.701 344 A CB -0.745 18.229 19.000 -0.044 0.000 0.789 344 A HN 0.520 nan 8.150 nan 0.000 0.465 345 T N -2.539 112.049 114.554 0.056 0.000 3.113 345 T HA 0.011 4.359 4.350 -0.002 0.000 0.256 345 T C 0.486 175.282 174.700 0.159 0.000 1.131 345 T CA 0.391 62.584 62.100 0.156 0.000 1.074 345 T CB -0.390 68.656 68.868 0.296 0.000 0.944 345 T HN 0.298 nan 8.240 nan 0.000 0.516 346 D N 1.375 121.824 120.400 0.082 0.000 2.363 346 D HA 0.065 4.704 4.640 -0.002 0.000 0.263 346 D C 1.206 177.552 176.300 0.076 0.000 1.258 346 D CA -0.335 53.712 54.000 0.078 0.000 0.907 346 D CB 0.625 41.444 40.800 0.032 0.000 1.107 346 D HN -0.030 nan 8.370 nan 0.000 0.495 347 M N 2.599 122.282 119.600 0.138 0.000 2.267 347 M HA -0.170 4.308 4.480 -0.002 0.000 0.263 347 M C 2.004 178.391 176.300 0.146 0.000 1.063 347 M CA 0.920 56.324 55.300 0.174 0.000 1.090 347 M CB -1.084 31.633 32.600 0.195 0.000 1.392 347 M HN 0.542 nan 8.290 nan 0.000 0.422 348 S N -0.331 115.427 115.700 0.097 0.000 2.469 348 S HA -0.118 4.350 4.470 -0.002 0.000 0.238 348 S C 1.595 176.235 174.600 0.066 0.000 0.998 348 S CA 0.880 59.127 58.200 0.078 0.000 0.957 348 S CB -0.337 62.893 63.200 0.051 0.000 0.764 348 S HN 0.514 nan 8.310 nan 0.000 0.514 349 K N -0.291 120.135 120.400 0.043 0.000 2.374 349 K HA 0.153 4.471 4.320 -0.002 0.000 0.196 349 K C 1.568 178.158 176.600 -0.017 0.000 1.023 349 K CA 0.347 56.634 56.287 0.000 0.000 1.103 349 K CB -0.092 32.385 32.500 -0.038 0.000 0.848 349 K HN 0.559 nan 8.250 nan 0.000 0.528 350 H N 1.545 120.590 119.070 -0.041 0.000 2.289 350 H HA -0.131 4.424 4.556 -0.002 0.000 0.296 350 H C 1.904 177.259 175.328 0.045 0.000 1.091 350 H CA 1.992 58.044 56.048 0.007 0.000 1.274 350 H CB 0.172 30.029 29.762 0.158 0.000 1.364 350 H HN -0.042 nan 8.280 nan 0.000 0.490 351 M N 0.010 119.602 119.600 -0.012 0.000 2.108 351 M HA -0.165 4.314 4.480 -0.002 0.000 0.261 351 M C 2.684 178.928 176.300 -0.094 0.000 1.066 351 M CA 1.781 57.045 55.300 -0.060 0.000 1.107 351 M CB -1.361 31.276 32.600 0.062 0.000 1.356 351 M HN 0.505 nan 8.290 nan 0.000 0.406 352 S N 0.191 115.854 115.700 -0.061 0.000 2.402 352 S HA -0.097 4.371 4.470 -0.002 0.000 0.229 352 S C 1.926 176.480 174.600 -0.075 0.000 1.021 352 S CA 0.693 58.862 58.200 -0.052 0.000 0.974 352 S CB -0.134 63.048 63.200 -0.030 0.000 0.800 352 S HN 0.304 nan 8.310 nan 0.000 0.484 353 L N 0.914 122.068 121.223 -0.116 0.000 2.056 353 L HA 0.195 4.534 4.340 -0.002 0.000 0.207 353 L C 2.295 179.103 176.870 -0.104 0.000 1.078 353 L CA 1.307 56.082 54.840 -0.108 0.000 0.749 353 L CB -0.936 41.033 42.059 -0.149 0.000 0.901 353 L HN 0.430 nan 8.230 nan 0.000 0.433 354 L N -0.633 120.480 121.223 -0.184 0.000 2.056 354 L HA -0.066 4.273 4.340 -0.002 0.000 0.207 354 L C 2.475 179.295 176.870 -0.084 0.000 1.078 354 L CA 2.017 56.760 54.840 -0.161 0.000 0.749 354 L CB -1.015 40.876 42.059 -0.279 0.000 0.901 354 L HN 0.206 nan 8.230 nan 0.000 0.433 355 A N -1.004 121.772 122.820 -0.074 0.000 1.877 355 A HA -0.225 4.094 4.320 -0.002 0.000 0.216 355 A C 2.098 179.663 177.584 -0.031 0.000 1.186 355 A CA 1.931 53.944 52.037 -0.039 0.000 0.620 355 A CB -0.831 18.152 19.000 -0.029 0.000 0.822 355 A HN 0.559 nan 8.150 nan 0.000 0.443 356 D N -0.718 119.662 120.400 -0.034 0.000 2.178 356 D HA -0.093 4.545 4.640 -0.002 0.000 0.202 356 D C 1.804 178.092 176.300 -0.020 0.000 0.974 356 D CA 1.101 55.086 54.000 -0.024 0.000 0.841 356 D CB -0.025 40.762 40.800 -0.022 0.000 0.953 356 D HN 0.350 nan 8.370 nan 0.000 0.478 357 L N 1.507 122.718 121.223 -0.021 0.000 2.072 357 L HA -0.077 4.261 4.340 -0.002 0.000 0.205 357 L C 2.034 178.891 176.870 -0.022 0.000 1.079 357 L CA 1.592 56.426 54.840 -0.009 0.000 0.752 357 L CB -0.233 41.833 42.059 0.011 0.000 0.906 357 L HN -0.222 nan 8.230 nan 0.000 0.436 358 K N -1.237 119.148 120.400 -0.025 0.000 2.103 358 K HA -0.145 4.174 4.320 -0.002 0.000 0.207 358 K C 1.860 178.444 176.600 -0.027 0.000 1.048 358 K CA 1.853 58.125 56.287 -0.026 0.000 0.930 358 K CB -0.278 32.210 32.500 -0.021 0.000 0.716 358 K HN 0.385 nan 8.250 nan 0.000 0.444 359 T N 1.387 115.927 114.554 -0.023 0.000 2.777 359 T HA -0.161 4.188 4.350 -0.002 0.000 0.266 359 T C 1.731 176.415 174.700 -0.027 0.000 1.040 359 T CA 1.352 63.439 62.100 -0.022 0.000 1.141 359 T CB -0.100 68.758 68.868 -0.017 0.000 0.868 359 T HN 0.240 nan 8.240 nan 0.000 0.444 360 M N 0.882 120.464 119.600 -0.030 0.000 2.159 360 M HA -0.078 4.401 4.480 -0.002 0.000 0.263 360 M C 2.022 178.289 176.300 -0.055 0.000 1.063 360 M CA 1.348 56.625 55.300 -0.038 0.000 1.110 360 M CB -0.265 32.314 32.600 -0.034 0.000 1.374 360 M HN 0.039 nan 8.290 nan 0.000 0.411 361 V N 0.498 120.376 119.914 -0.058 0.000 2.358 361 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 361 V C 2.060 178.120 176.094 -0.056 0.000 1.047 361 V CA 2.169 64.426 62.300 -0.071 0.000 1.035 361 V CB -0.845 30.937 31.823 -0.069 0.000 0.658 361 V HN 0.526 nan 8.190 nan 0.000 0.452 362 E N 0.432 120.607 120.200 -0.041 0.000 2.085 362 E HA -0.206 4.142 4.350 -0.002 0.000 0.194 362 E C 1.878 178.458 176.600 -0.034 0.000 0.994 362 E CA 1.897 58.277 56.400 -0.033 0.000 0.801 362 E CB -0.203 29.482 29.700 -0.024 0.000 0.743 362 E HN 0.766 nan 8.360 nan 0.000 0.453 363 T N -1.265 113.268 114.554 -0.035 0.000 3.214 363 T HA 0.137 4.485 4.350 -0.002 0.000 0.264 363 T C 0.364 175.039 174.700 -0.043 0.000 1.012 363 T CA -0.531 61.549 62.100 -0.034 0.000 0.901 363 T CB 0.194 69.045 68.868 -0.027 0.000 1.070 363 T HN -0.132 nan 8.240 nan 0.000 0.561 364 K N 1.922 122.290 120.400 -0.053 0.000 2.524 364 K HA 0.067 4.385 4.320 -0.002 0.000 0.279 364 K C -0.806 175.757 176.600 -0.061 0.000 0.993 364 K CA 0.413 56.660 56.287 -0.067 0.000 1.030 364 K CB 0.349 32.800 32.500 -0.082 0.000 0.891 364 K HN 0.261 nan 8.250 nan 0.000 0.488 365 K N 3.062 123.424 120.400 -0.064 0.000 2.463 365 K HA 0.232 4.551 4.320 -0.002 0.000 0.255 365 K C -1.129 175.430 176.600 -0.069 0.000 0.942 365 K CA -0.684 55.568 56.287 -0.058 0.000 0.814 365 K CB 2.048 34.518 32.500 -0.050 0.000 1.122 365 K HN 0.424 nan 8.250 nan 0.000 0.425 366 V N 1.442 121.316 119.914 -0.066 0.000 2.495 366 V HA 0.597 4.715 4.120 -0.002 0.000 0.298 366 V C 0.170 176.229 176.094 -0.058 0.000 1.031 366 V CA -0.372 61.885 62.300 -0.071 0.000 0.871 366 V CB 1.392 33.169 31.823 -0.077 0.000 0.988 366 V HN 0.887 nan 8.190 nan 0.000 0.432 367 T N 2.805 117.324 114.554 -0.059 0.000 2.698 367 T HA 0.207 4.555 4.350 -0.002 0.000 0.295 367 T C 1.502 176.176 174.700 -0.044 0.000 1.007 367 T CA 0.358 62.429 62.100 -0.049 0.000 0.980 367 T CB 0.679 69.517 68.868 -0.050 0.000 1.036 367 T HN 1.488 nan 8.240 nan 0.000 0.526 368 S N 0.332 116.010 115.700 -0.037 0.000 2.419 368 S HA -0.162 4.307 4.470 -0.002 0.000 0.235 368 S C 2.163 176.743 174.600 -0.033 0.000 1.019 368 S CA 1.137 59.318 58.200 -0.032 0.000 0.982 368 S CB -1.180 62.003 63.200 -0.027 0.000 0.789 368 S HN 1.022 nan 8.310 nan 0.000 0.490 369 S N 0.948 116.626 115.700 -0.037 0.000 2.555 369 S HA 0.341 4.810 4.470 -0.002 0.000 0.230 369 S C 1.605 176.180 174.600 -0.041 0.000 0.978 369 S CA 0.610 58.788 58.200 -0.037 0.000 0.934 369 S CB -0.767 62.411 63.200 -0.038 0.000 0.766 369 S HN 1.507 nan 8.310 nan 0.000 0.533 370 G N -0.207 108.565 108.800 -0.047 0.000 2.132 370 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.234 370 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.234 370 G C -0.046 174.814 174.900 -0.066 0.000 0.989 370 G CA 0.085 45.154 45.100 -0.052 0.000 0.676 370 G HN 0.924 nan 8.290 nan 0.000 0.522 371 V N 0.661 120.532 119.914 -0.072 0.000 2.769 371 V HA 0.751 4.870 4.120 -0.002 0.000 0.312 371 V C 0.846 176.877 176.094 -0.105 0.000 1.058 371 V CA -1.118 61.127 62.300 -0.092 0.000 0.952 371 V CB 1.656 33.425 31.823 -0.091 0.000 1.019 371 V HN 0.329 nan 8.190 nan 0.000 0.445 372 L N 4.885 126.029 121.223 -0.133 0.000 2.416 372 L HA 0.244 4.583 4.340 -0.002 0.000 0.272 372 L C -0.331 176.458 176.870 -0.134 0.000 1.161 372 L CA -0.137 54.620 54.840 -0.138 0.000 0.845 372 L CB 0.958 42.916 42.059 -0.167 0.000 1.119 372 L HN 0.489 nan 8.230 nan 0.000 0.464 373 L N 5.512 126.671 121.223 -0.106 0.000 2.264 373 L HA 0.437 4.775 4.340 -0.002 0.000 0.289 373 L C -0.756 176.061 176.870 -0.089 0.000 1.044 373 L CA 0.176 54.961 54.840 -0.092 0.000 0.807 373 L CB 0.724 42.743 42.059 -0.067 0.000 1.192 373 L HN 0.371 nan 8.230 nan 0.000 0.425 374 L N 5.453 126.619 121.223 -0.095 0.000 2.342 374 L HA 0.367 4.706 4.340 -0.002 0.000 0.276 374 L C 0.534 177.379 176.870 -0.043 0.000 0.997 374 L CA -0.753 54.043 54.840 -0.073 0.000 0.838 374 L CB 1.461 43.462 42.059 -0.097 0.000 1.224 374 L HN 0.543 nan 8.230 nan 0.000 0.416 375 D N 1.675 122.061 120.400 -0.024 0.000 2.156 375 D HA -0.145 4.493 4.640 -0.002 0.000 0.190 375 D C 0.640 176.949 176.300 0.014 0.000 0.998 375 D CA 1.886 55.882 54.000 -0.006 0.000 0.842 375 D CB 0.170 40.970 40.800 -0.000 0.000 0.974 375 D HN 0.543 nan 8.370 nan 0.000 0.447 376 N N -3.451 115.269 118.700 0.033 0.000 3.522 376 N HA 0.066 4.805 4.740 -0.002 0.000 0.328 376 N C 0.245 175.815 175.510 0.100 0.000 1.623 376 N CA -0.649 52.446 53.050 0.074 0.000 0.812 376 N CB -0.323 38.216 38.487 0.087 0.000 2.008 376 N HN -0.076 nan 8.380 nan 0.000 0.601 377 Y N 0.757 121.079 120.300 0.037 0.000 2.029 377 Y HA -0.312 4.237 4.550 -0.002 0.000 0.269 377 Y C 1.896 177.825 175.900 0.049 0.000 1.201 377 Y CA 3.211 61.339 58.100 0.047 0.000 1.115 377 Y CB -0.932 37.548 38.460 0.032 0.000 0.945 377 Y HN 0.567 nan 8.280 nan 0.000 0.497 378 T N 0.176 114.768 114.554 0.064 0.000 2.699 378 T HA -0.222 4.127 4.350 -0.002 0.000 0.268 378 T C 1.427 176.075 174.700 -0.086 0.000 1.036 378 T CA 1.617 63.707 62.100 -0.018 0.000 1.147 378 T CB -0.413 68.495 68.868 0.068 0.000 0.862 378 T HN 0.453 nan 8.240 nan 0.000 0.446 379 D N 0.752 121.126 120.400 -0.044 0.000 2.117 379 D HA -0.002 4.636 4.640 -0.002 0.000 0.198 379 D C 2.451 178.738 176.300 -0.021 0.000 0.982 379 D CA 0.829 54.811 54.000 -0.030 0.000 0.828 379 D CB -0.186 40.603 40.800 -0.018 0.000 0.967 379 D HN 0.351 nan 8.370 nan 0.000 0.464 380 R N 0.113 120.598 120.500 -0.026 0.000 2.066 380 R HA -0.076 4.262 4.340 -0.002 0.000 0.232 380 R C 2.310 178.618 176.300 0.013 0.000 1.131 380 R CA 0.569 56.734 56.100 0.107 0.000 0.955 380 R CB -0.329 30.072 30.300 0.168 0.000 0.851 380 R HN 0.115 nan 8.270 nan 0.000 0.432 381 I N 1.374 121.784 120.570 -0.268 0.000 2.394 381 I HA -0.239 3.929 4.170 -0.002 0.000 0.251 381 I C 2.369 178.411 176.117 -0.124 0.000 1.136 381 I CA 1.428 62.554 61.300 -0.289 0.000 1.425 381 I CB -0.258 37.404 38.000 -0.564 0.000 1.079 381 I HN 0.162 nan 8.210 nan 0.000 0.425 382 Q N -0.383 119.367 119.800 -0.084 0.000 2.084 382 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 382 Q C 2.180 178.205 176.000 0.042 0.000 0.978 382 Q CA 2.140 57.932 55.803 -0.020 0.000 0.844 382 Q CB 0.018 28.748 28.738 -0.014 0.000 0.898 382 Q HN 0.426 nan 8.270 nan 0.000 0.426 383 V N 0.914 120.884 119.914 0.095 0.000 2.307 383 V HA -0.267 3.851 4.120 -0.002 0.000 0.245 383 V C 2.308 178.518 176.094 0.194 0.000 1.045 383 V CA 1.475 63.904 62.300 0.215 0.000 1.024 383 V CB -0.513 31.491 31.823 0.302 0.000 0.651 383 V HN 0.392 nan 8.190 nan 0.000 0.449 384 L N -0.586 120.664 121.223 0.045 0.000 2.042 384 L HA -0.196 4.142 4.340 -0.002 0.000 0.210 384 L C 2.824 179.661 176.870 -0.055 0.000 1.076 384 L CA 1.708 56.489 54.840 -0.097 0.000 0.749 384 L CB -0.677 41.245 42.059 -0.228 0.000 0.893 384 L HN 0.240 nan 8.230 nan 0.000 0.432 385 R N -0.031 120.452 120.500 -0.028 0.000 2.083 385 R HA -0.148 4.191 4.340 -0.002 0.000 0.237 385 R C 2.081 178.381 176.300 0.000 0.000 1.137 385 R CA 1.526 57.617 56.100 -0.016 0.000 0.951 385 R CB -0.492 29.799 30.300 -0.015 0.000 0.851 385 R HN 0.500 nan 8.270 nan 0.000 0.434 386 N N 0.602 119.318 118.700 0.026 0.000 2.270 386 N HA -0.146 4.592 4.740 -0.002 0.000 0.181 386 N C 1.819 177.227 175.510 -0.170 0.000 1.016 386 N CA 0.922 53.989 53.050 0.027 0.000 0.870 386 N CB -0.021 38.539 38.487 0.123 0.000 0.979 386 N HN 0.264 nan 8.380 nan 0.000 0.431 387 M N 0.825 120.305 119.600 -0.200 0.000 2.099 387 M HA -0.111 4.368 4.480 -0.002 0.000 0.262 387 M C 1.834 177.931 176.300 -0.339 0.000 1.067 387 M CA 1.335 56.344 55.300 -0.485 0.000 1.124 387 M CB 0.026 32.497 32.600 -0.215 0.000 1.353 387 M HN -0.169 nan 8.290 nan 0.000 0.410 388 V N 0.143 119.952 119.914 -0.174 0.000 2.407 388 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 388 V C 2.426 178.456 176.094 -0.107 0.000 1.055 388 V CA 2.312 64.529 62.300 -0.139 0.000 1.049 388 V CB -1.292 30.474 31.823 -0.095 0.000 0.662 388 V HN 0.625 nan 8.190 nan 0.000 0.455 389 H N -0.336 118.631 119.070 -0.171 0.000 2.353 389 H HA -0.180 4.375 4.556 -0.001 0.000 0.300 389 H C 2.253 177.475 175.328 -0.177 0.000 1.090 389 H CA 2.182 58.161 56.048 -0.116 0.000 1.327 389 H CB -0.654 29.067 29.762 -0.069 0.000 1.383 389 H HN 0.418 nan 8.280 nan 0.000 0.508 390 C N 0.450 119.464 119.300 -0.477 0.000 2.429 390 C HA -0.018 4.441 4.460 -0.002 0.000 0.277 390 C C 3.127 178.015 174.990 -0.171 0.000 1.262 390 C CA 1.020 59.603 59.018 -0.725 0.000 1.733 390 C CB -1.375 25.480 27.740 -1.476 0.000 2.010 390 C HN 0.779 nan 8.230 nan 0.000 0.483 391 A N 0.367 123.112 122.820 -0.126 0.000 1.908 391 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 391 A C 1.869 179.435 177.584 -0.031 0.000 1.181 391 A CA 2.378 54.425 52.037 0.017 0.000 0.627 391 A CB -0.711 18.248 19.000 -0.068 0.000 0.818 391 A HN 0.564 nan 8.150 nan 0.000 0.445 392 D N -0.402 119.959 120.400 -0.066 0.000 2.178 392 D HA -0.053 4.586 4.640 -0.002 0.000 0.202 392 D C 1.086 177.460 176.300 0.124 0.000 0.974 392 D CA 0.838 54.866 54.000 0.047 0.000 0.841 392 D CB -0.113 40.754 40.800 0.112 0.000 0.953 392 D HN 0.398 nan 8.370 nan 0.000 0.478 393 L N 0.441 121.700 121.223 0.061 0.000 2.978 393 L HA 0.210 4.549 4.340 -0.002 0.000 0.239 393 L C 1.274 178.295 176.870 0.252 0.000 1.293 393 L CA -0.061 54.848 54.840 0.114 0.000 1.085 393 L CB 0.233 42.265 42.059 -0.046 0.000 1.432 393 L HN 0.002 nan 8.230 nan 0.000 0.512 394 S N -3.195 112.625 115.700 0.201 0.000 2.535 394 S HA -0.002 4.467 4.470 -0.002 0.000 0.214 394 S C 1.205 175.768 174.600 -0.062 0.000 0.980 394 S CA -0.137 58.180 58.200 0.195 0.000 0.907 394 S CB -0.227 63.127 63.200 0.257 0.000 0.790 394 S HN 0.509 nan 8.310 nan 0.000 0.510 395 N N 3.024 121.654 118.700 -0.117 0.000 2.061 395 N HA -0.067 4.672 4.740 -0.002 0.000 0.193 395 N C -1.342 174.013 175.510 -0.259 0.000 1.030 395 N CA 1.556 54.527 53.050 -0.132 0.000 0.856 395 N CB -0.884 37.591 38.487 -0.021 0.000 1.023 395 N HN 0.443 nan 8.380 nan 0.000 0.424 396 P HA -0.036 nan 4.420 nan 0.000 0.237 396 P C 0.828 177.807 177.300 -0.534 0.000 1.178 396 P CA 1.128 63.513 63.100 -1.193 0.000 0.766 396 P CB -0.005 31.216 31.700 -0.797 0.000 0.876 397 T N -5.230 109.132 114.554 -0.321 0.000 3.086 397 T HA 0.169 4.518 4.350 -0.002 0.000 0.250 397 T C 0.876 175.619 174.700 0.072 0.000 1.074 397 T CA -0.132 61.848 62.100 -0.200 0.000 0.988 397 T CB -0.174 68.421 68.868 -0.455 0.000 0.988 397 T HN -0.160 nan 8.240 nan 0.000 0.530 398 K N 2.693 123.109 120.400 0.027 0.000 2.127 398 K HA 0.431 4.749 4.320 -0.002 0.000 0.240 398 K C 0.726 177.387 176.600 0.102 0.000 1.024 398 K CA -0.263 56.061 56.287 0.062 0.000 0.918 398 K CB 0.810 33.337 32.500 0.045 0.000 1.108 398 K HN 0.471 nan 8.250 nan 0.000 0.485 399 S N 0.144 115.897 115.700 0.089 0.000 2.566 399 S HA -0.048 4.420 4.470 -0.002 0.000 0.280 399 S C 1.346 175.981 174.600 0.057 0.000 1.343 399 S CA -0.507 57.726 58.200 0.055 0.000 1.036 399 S CB 0.318 63.531 63.200 0.021 0.000 0.866 399 S HN 0.527 nan 8.310 nan 0.000 0.526 400 L N 1.561 122.774 121.223 -0.017 0.000 2.043 400 L HA -0.135 4.204 4.340 -0.002 0.000 0.212 400 L C 2.595 179.355 176.870 -0.184 0.000 1.075 400 L CA 2.481 57.253 54.840 -0.113 0.000 0.752 400 L CB -1.208 40.635 42.059 -0.361 0.000 0.891 400 L HN 1.037 nan 8.230 nan 0.000 0.432 401 E N -0.767 119.320 120.200 -0.188 0.000 2.118 401 E HA -0.247 4.102 4.350 -0.002 0.000 0.195 401 E C 2.129 178.599 176.600 -0.216 0.000 0.992 401 E CA 1.663 57.930 56.400 -0.220 0.000 0.804 401 E CB -0.212 29.377 29.700 -0.186 0.000 0.741 401 E HN 0.633 nan 8.360 nan 0.000 0.458 402 L N -0.194 120.974 121.223 -0.090 0.000 2.068 402 L HA -0.115 4.223 4.340 -0.002 0.000 0.204 402 L C 2.622 179.556 176.870 0.107 0.000 1.076 402 L CA 0.907 55.711 54.840 -0.060 0.000 0.753 402 L CB -0.647 41.512 42.059 0.168 0.000 0.910 402 L HN 0.234 nan 8.230 nan 0.000 0.439 403 Y N 1.659 122.043 120.300 0.140 0.000 2.128 403 Y HA -0.266 4.283 4.550 -0.002 0.000 0.284 403 Y C 2.673 178.699 175.900 0.210 0.000 1.154 403 Y CA 1.490 59.763 58.100 0.289 0.000 1.149 403 Y CB -0.485 38.112 38.460 0.229 0.000 0.976 403 Y HN 0.017 nan 8.280 nan 0.000 0.505 404 R N -0.141 120.320 120.500 -0.065 0.000 2.105 404 R HA -0.203 4.136 4.340 -0.002 0.000 0.239 404 R C 2.363 178.600 176.300 -0.104 0.000 1.135 404 R CA 1.824 57.842 56.100 -0.138 0.000 0.967 404 R CB -0.329 29.816 30.300 -0.258 0.000 0.861 404 R HN 0.524 nan 8.270 nan 0.000 0.442 405 Q N -0.847 118.815 119.800 -0.230 0.000 2.079 405 Q HA -0.166 4.173 4.340 -0.002 0.000 0.200 405 Q C 1.788 177.722 176.000 -0.111 0.000 0.974 405 Q CA 1.452 57.031 55.803 -0.374 0.000 0.840 405 Q CB -0.078 28.067 28.738 -0.988 0.000 0.898 405 Q HN 0.473 nan 8.270 nan 0.000 0.430 406 W N 0.279 121.678 121.300 0.165 0.000 2.358 406 W HA -0.168 4.491 4.660 -0.002 0.000 0.303 406 W C 2.438 179.044 176.519 0.145 0.000 1.208 406 W CA 0.961 58.477 57.345 0.285 0.000 1.274 406 W CB -0.283 29.407 29.460 0.384 0.000 1.138 406 W HN 0.082 nan 8.180 nan 0.000 0.515 407 T N 0.095 114.816 114.554 0.278 0.000 2.720 407 T HA -0.209 4.139 4.350 -0.002 0.000 0.268 407 T C 1.053 175.719 174.700 -0.057 0.000 1.037 407 T CA 1.823 63.937 62.100 0.023 0.000 1.144 407 T CB -0.480 68.346 68.868 -0.069 0.000 0.864 407 T HN 0.048 nan 8.240 nan 0.000 0.444 408 D N 0.655 121.047 120.400 -0.014 0.000 2.144 408 D HA -0.017 4.622 4.640 -0.002 0.000 0.199 408 D C 2.399 178.669 176.300 -0.050 0.000 0.984 408 D CA 0.853 54.825 54.000 -0.047 0.000 0.834 408 D CB -0.156 40.617 40.800 -0.046 0.000 0.955 408 D HN 0.348 nan 8.370 nan 0.000 0.465 409 R N -0.033 120.490 120.500 0.039 0.000 2.062 409 R HA -0.055 4.284 4.340 -0.002 0.000 0.231 409 R C 2.328 178.620 176.300 -0.013 0.000 1.136 409 R CA 0.575 56.732 56.100 0.095 0.000 0.948 409 R CB -0.398 30.075 30.300 0.289 0.000 0.845 409 R HN 0.114 nan 8.270 nan 0.000 0.430 410 I N 0.710 121.188 120.570 -0.153 0.000 2.286 410 I HA -0.253 3.916 4.170 -0.002 0.000 0.248 410 I C 1.938 177.625 176.117 -0.717 0.000 1.115 410 I CA 1.516 62.421 61.300 -0.658 0.000 1.392 410 I CB -0.006 37.297 38.000 -1.161 0.000 1.065 410 I HN 0.138 nan 8.210 nan 0.000 0.418 411 M N -0.332 118.914 119.600 -0.590 0.000 2.175 411 M HA -0.186 4.293 4.480 -0.002 0.000 0.264 411 M C 2.215 178.141 176.300 -0.623 0.000 1.063 411 M CA 1.507 56.354 55.300 -0.755 0.000 1.119 411 M CB -1.424 30.756 32.600 -0.701 0.000 1.377 411 M HN 0.394 nan 8.290 nan 0.000 0.415 412 E N 0.452 120.479 120.200 -0.288 0.000 2.051 412 E HA -0.252 4.097 4.350 -0.002 0.000 0.192 412 E C 1.959 178.544 176.600 -0.025 0.000 0.991 412 E CA 1.662 58.010 56.400 -0.086 0.000 0.799 412 E CB -0.047 29.641 29.700 -0.019 0.000 0.748 412 E HN 0.577 nan 8.360 nan 0.000 0.449 413 E N -0.840 119.337 120.200 -0.037 0.000 2.077 413 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 413 E C 1.833 178.535 176.600 0.171 0.000 0.989 413 E CA 1.161 57.599 56.400 0.063 0.000 0.800 413 E CB -0.117 29.630 29.700 0.078 0.000 0.746 413 E HN 0.271 nan 8.360 nan 0.000 0.452 414 F N -0.053 119.796 119.950 -0.169 0.000 2.146 414 F HA -0.126 4.400 4.527 -0.002 0.000 0.298 414 F C 2.056 177.871 175.800 0.025 0.000 1.096 414 F CA 0.754 58.675 58.000 -0.132 0.000 1.275 414 F CB -0.796 38.060 39.000 -0.239 0.000 1.008 414 F HN 0.117 nan 8.300 nan 0.000 0.480 415 F N 0.531 120.564 119.950 0.138 0.000 2.234 415 F HA -0.166 4.359 4.527 -0.002 0.000 0.299 415 F C 2.413 178.219 175.800 0.009 0.000 1.087 415 F CA 0.809 58.833 58.000 0.040 0.000 1.340 415 F CB -1.497 37.504 39.000 0.002 0.000 1.031 415 F HN 0.124 nan 8.300 nan 0.000 0.500 416 Q N -0.335 119.582 119.800 0.194 0.000 2.119 416 Q HA -0.248 4.091 4.340 -0.002 0.000 0.201 416 Q C 2.252 178.272 176.000 0.033 0.000 0.972 416 Q CA 1.515 57.373 55.803 0.093 0.000 0.847 416 Q CB -0.318 28.458 28.738 0.064 0.000 0.903 416 Q HN 0.523 nan 8.270 nan 0.000 0.433 417 Q N -0.003 119.799 119.800 0.004 0.000 2.050 417 Q HA -0.146 4.193 4.340 -0.002 0.000 0.202 417 Q C 2.027 178.018 176.000 -0.014 0.000 0.980 417 Q CA 1.561 57.288 55.803 -0.127 0.000 0.840 417 Q CB -0.299 28.320 28.738 -0.198 0.000 0.898 417 Q HN 0.413 nan 8.270 nan 0.000 0.424 418 G N 0.528 109.367 108.800 0.064 0.000 2.442 418 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.219 418 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.219 418 G C 0.897 175.846 174.900 0.081 0.000 1.141 418 G CA 1.114 46.267 45.100 0.089 0.000 0.763 418 G HN 0.395 nan 8.290 nan 0.000 0.554 419 D N 0.483 120.923 120.400 0.067 0.000 2.117 419 D HA -0.026 4.613 4.640 -0.002 0.000 0.198 419 D C 2.478 178.827 176.300 0.082 0.000 0.982 419 D CA 0.794 54.831 54.000 0.061 0.000 0.828 419 D CB -0.138 40.690 40.800 0.047 0.000 0.967 419 D HN 0.289 nan 8.370 nan 0.000 0.464 420 K N 0.517 120.968 120.400 0.085 0.000 2.057 420 K HA -0.102 4.217 4.320 -0.002 0.000 0.207 420 K C 2.048 178.784 176.600 0.227 0.000 1.049 420 K CA 0.880 57.251 56.287 0.141 0.000 0.931 420 K CB -0.003 32.558 32.500 0.101 0.000 0.714 420 K HN 0.211 nan 8.250 nan 0.000 0.440 421 E N 0.308 120.659 120.200 0.252 0.000 2.110 421 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 421 E C 2.133 178.806 176.600 0.122 0.000 0.988 421 E CA 0.940 57.474 56.400 0.224 0.000 0.804 421 E CB 0.013 29.834 29.700 0.201 0.000 0.745 421 E HN 0.183 nan 8.360 nan 0.000 0.458 422 R N 1.017 121.580 120.500 0.104 0.000 2.066 422 R HA -0.152 4.187 4.340 -0.002 0.000 0.232 422 R C 2.054 178.394 176.300 0.067 0.000 1.131 422 R CA 1.461 57.607 56.100 0.078 0.000 0.955 422 R CB 0.061 30.411 30.300 0.082 0.000 0.851 422 R HN 0.158 nan 8.270 nan 0.000 0.432 423 E N -0.079 120.166 120.200 0.075 0.000 2.070 423 E HA -0.223 4.126 4.350 -0.002 0.000 0.197 423 E C 1.928 178.559 176.600 0.053 0.000 1.004 423 E CA 1.349 57.786 56.400 0.062 0.000 0.805 423 E CB -0.029 29.713 29.700 0.069 0.000 0.744 423 E HN 0.320 nan 8.360 nan 0.000 0.451 424 R N -0.563 119.975 120.500 0.063 0.000 2.323 424 R HA 0.040 4.379 4.340 -0.002 0.000 0.198 424 R C 1.231 177.542 176.300 0.018 0.000 0.988 424 R CA 0.495 56.618 56.100 0.038 0.000 1.041 424 R CB 0.267 30.587 30.300 0.034 0.000 0.926 424 R HN 0.287 nan 8.270 nan 0.000 0.476 425 G N 1.786 110.601 108.800 0.026 0.000 2.148 425 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.254 425 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.254 425 G C 0.316 175.221 174.900 0.009 0.000 0.981 425 G CA 0.686 45.795 45.100 0.015 0.000 0.670 425 G HN 0.338 nan 8.290 nan 0.000 0.528 426 M N -0.630 118.976 119.600 0.010 0.000 2.159 426 M HA 0.658 5.137 4.480 -0.002 0.000 0.293 426 M C 0.243 176.554 176.300 0.019 0.000 1.186 426 M CA -0.537 54.762 55.300 -0.000 0.000 1.073 426 M CB 0.495 33.079 32.600 -0.027 0.000 1.419 426 M HN 0.131 nan 8.290 nan 0.000 0.490 427 E N 1.284 121.492 120.200 0.013 0.000 2.360 427 E HA 0.227 4.576 4.350 -0.002 0.000 0.269 427 E C -0.704 175.920 176.600 0.039 0.000 1.022 427 E CA -0.460 55.953 56.400 0.022 0.000 0.887 427 E CB 0.689 30.397 29.700 0.013 0.000 0.990 427 E HN 0.362 nan 8.360 nan 0.000 0.426 428 I N 2.332 122.929 120.570 0.045 0.000 2.441 428 I HA 0.016 4.185 4.170 -0.002 0.000 0.287 428 I C 0.361 176.505 176.117 0.045 0.000 1.049 428 I CA -0.283 61.051 61.300 0.057 0.000 1.381 428 I CB 0.613 38.650 38.000 0.063 0.000 1.409 428 I HN 0.337 nan 8.210 nan 0.000 0.523 429 S N 8.989 124.713 115.700 0.040 0.000 2.498 429 S HA 0.109 4.577 4.470 -0.002 0.000 0.281 429 S C -1.313 173.309 174.600 0.036 0.000 1.265 429 S CA -0.793 57.419 58.200 0.019 0.000 1.071 429 S CB 0.412 63.599 63.200 -0.022 0.000 0.894 429 S HN 0.468 nan 8.310 nan 0.000 0.491 430 P HA -0.205 nan 4.420 nan 0.000 0.219 430 P C 1.098 178.458 177.300 0.099 0.000 1.158 430 P CA 1.646 64.783 63.100 0.062 0.000 0.895 430 P CB 0.033 31.766 31.700 0.054 0.000 0.792 431 M N -2.695 116.968 119.600 0.103 0.000 2.595 431 M HA -0.032 4.447 4.480 -0.002 0.000 0.248 431 M C 0.902 177.372 176.300 0.284 0.000 1.119 431 M CA 0.742 56.149 55.300 0.178 0.000 1.079 431 M CB -0.195 32.498 32.600 0.156 0.000 1.472 431 M HN -0.023 nan 8.290 nan 0.000 0.501 432 C N 0.077 119.497 119.300 0.200 0.000 2.906 432 C HA 0.137 4.596 4.460 -0.002 0.000 0.274 432 C C 0.779 175.949 174.990 0.300 0.000 1.257 432 C CA -0.542 58.647 59.018 0.285 0.000 1.695 432 C CB -0.991 26.781 27.740 0.053 0.000 1.958 432 C HN 0.307 nan 8.230 nan 0.000 0.619 433 D N 1.885 122.386 120.400 0.167 0.000 2.422 433 D HA 0.044 4.683 4.640 -0.002 0.000 0.227 433 D C 1.453 177.536 176.300 -0.361 0.000 1.190 433 D CA 0.066 54.051 54.000 -0.025 0.000 0.905 433 D CB 0.543 41.360 40.800 0.028 0.000 1.034 433 D HN 0.521 nan 8.370 nan 0.000 0.507 434 K N 3.269 123.162 120.400 -0.845 0.000 2.281 434 K HA -0.193 4.125 4.320 -0.002 0.000 0.203 434 K C 0.794 176.914 176.600 -0.801 0.000 1.046 434 K CA 1.083 56.436 56.287 -1.556 0.000 0.938 434 K CB -0.114 31.600 32.500 -1.310 0.000 0.737 434 K HN 0.436 nan 8.250 nan 0.000 0.458 435 H N 0.027 118.907 119.070 -0.315 0.000 2.502 435 H HA 0.049 4.603 4.556 -0.002 0.000 0.283 435 H C 1.016 176.274 175.328 -0.117 0.000 1.015 435 H CA 1.388 57.333 56.048 -0.172 0.000 1.298 435 H CB 0.607 30.305 29.762 -0.107 0.000 1.411 435 H HN 0.325 nan 8.280 nan 0.000 0.556 436 T N -0.611 113.937 114.554 -0.011 0.000 3.010 436 T HA 0.307 4.656 4.350 -0.002 0.000 0.252 436 T C 0.834 175.553 174.700 0.031 0.000 0.963 436 T CA 0.212 62.325 62.100 0.020 0.000 0.952 436 T CB 0.406 69.298 68.868 0.040 0.000 1.182 436 T HN 0.283 nan 8.240 nan 0.000 0.495 437 A N 1.713 124.558 122.820 0.041 0.000 2.440 437 A HA 0.592 4.911 4.320 -0.002 0.000 0.251 437 A C 0.407 178.090 177.584 0.165 0.000 1.089 437 A CA -0.161 51.959 52.037 0.138 0.000 0.779 437 A CB 0.229 19.389 19.000 0.268 0.000 1.022 437 A HN 0.235 nan 8.150 nan 0.000 0.492 438 S N 2.359 118.140 115.700 0.135 0.000 2.430 438 S HA 0.289 4.758 4.470 -0.002 0.000 0.289 438 S C 1.163 175.837 174.600 0.124 0.000 1.143 438 S CA -0.669 57.602 58.200 0.119 0.000 1.067 438 S CB 0.449 63.700 63.200 0.084 0.000 0.964 438 S HN 0.594 nan 8.310 nan 0.000 0.485 439 V N 5.487 125.481 119.914 0.133 0.000 2.343 439 V HA -0.119 4.000 4.120 -0.002 0.000 0.247 439 V C 2.190 178.298 176.094 0.024 0.000 1.051 439 V CA 2.004 64.344 62.300 0.065 0.000 1.036 439 V CB -0.827 31.045 31.823 0.082 0.000 0.654 439 V HN 0.752 nan 8.190 nan 0.000 0.451 440 E N 0.241 120.498 120.200 0.096 0.000 2.028 440 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 440 E C 2.247 178.895 176.600 0.079 0.000 0.988 440 E CA 1.084 57.572 56.400 0.148 0.000 0.799 440 E CB -0.311 29.483 29.700 0.156 0.000 0.755 440 E HN 0.498 nan 8.360 nan 0.000 0.447 441 K N 0.268 120.713 120.400 0.075 0.000 2.063 441 K HA -0.066 4.253 4.320 -0.002 0.000 0.208 441 K C 2.311 178.961 176.600 0.082 0.000 1.048 441 K CA 1.370 57.704 56.287 0.079 0.000 0.928 441 K CB -0.149 32.400 32.500 0.081 0.000 0.713 441 K HN -0.028 nan 8.250 nan 0.000 0.442 442 S N 0.858 116.596 115.700 0.063 0.000 2.382 442 S HA -0.125 4.344 4.470 -0.002 0.000 0.228 442 S C 1.847 176.478 174.600 0.052 0.000 1.027 442 S CA 1.041 59.278 58.200 0.062 0.000 0.991 442 S CB -0.068 63.150 63.200 0.030 0.000 0.823 442 S HN 0.260 nan 8.310 nan 0.000 0.469 443 Q N 0.620 120.390 119.800 -0.050 0.000 2.123 443 Q HA 0.058 4.397 4.340 -0.002 0.000 0.199 443 Q C 2.425 178.483 176.000 0.098 0.000 0.966 443 Q CA 0.774 56.550 55.803 -0.045 0.000 0.845 443 Q CB -0.785 27.615 28.738 -0.563 0.000 0.907 443 Q HN 0.412 nan 8.270 nan 0.000 0.439 444 V N 0.458 120.416 119.914 0.073 0.000 2.295 444 V HA -0.217 3.901 4.120 -0.002 0.000 0.246 444 V C 2.300 178.434 176.094 0.067 0.000 1.049 444 V CA 2.081 64.436 62.300 0.092 0.000 1.024 444 V CB -1.218 30.657 31.823 0.088 0.000 0.648 444 V HN 0.444 nan 8.190 nan 0.000 0.447 445 G N -1.090 107.790 108.800 0.133 0.000 2.422 445 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.218 445 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.218 445 G C 1.536 176.604 174.900 0.280 0.000 1.146 445 G CA 0.941 46.176 45.100 0.225 0.000 0.769 445 G HN 0.443 nan 8.290 nan 0.000 0.547 446 F N 1.478 121.481 119.950 0.088 0.000 2.075 446 F HA 0.001 4.526 4.527 -0.003 0.000 0.297 446 F C 2.482 178.315 175.800 0.055 0.000 1.113 446 F CA 0.914 58.958 58.000 0.074 0.000 1.218 446 F CB -0.427 38.594 39.000 0.036 0.000 0.984 446 F HN 0.110 nan 8.300 nan 0.000 0.472 447 I N 0.022 120.586 120.570 -0.011 0.000 2.179 447 I HA -0.309 3.860 4.170 -0.002 0.000 0.242 447 I C 2.136 178.199 176.117 -0.091 0.000 1.088 447 I CA 1.644 62.880 61.300 -0.107 0.000 1.357 447 I CB -0.578 37.422 38.000 -0.000 0.000 1.051 447 I HN 0.049 nan 8.210 nan 0.000 0.409 448 D N 0.139 120.435 120.400 -0.173 0.000 2.104 448 D HA -0.200 4.438 4.640 -0.002 0.000 0.194 448 D C 1.958 178.050 176.300 -0.346 0.000 0.994 448 D CA 1.834 55.616 54.000 -0.363 0.000 0.830 448 D CB -0.274 40.073 40.800 -0.755 0.000 0.959 448 D HN 0.450 nan 8.370 nan 0.000 0.452 449 Y N -0.903 119.447 120.300 0.084 0.000 2.478 449 Y HA 0.302 4.850 4.550 -0.002 0.000 0.261 449 Y C 1.990 177.931 175.900 0.069 0.000 1.127 449 Y CA -0.057 58.097 58.100 0.089 0.000 1.288 449 Y CB 0.684 39.203 38.460 0.098 0.000 1.084 449 Y HN -0.079 nan 8.280 nan 0.000 0.530 450 I N -2.736 117.878 120.570 0.073 0.000 3.814 450 I HA -0.062 4.106 4.170 -0.002 0.000 0.264 450 I C 1.601 177.637 176.117 -0.134 0.000 1.145 450 I CA 0.205 61.465 61.300 -0.067 0.000 1.375 450 I CB 0.061 37.937 38.000 -0.208 0.000 1.638 450 I HN -0.221 nan 8.210 nan 0.000 0.432 451 V N 0.782 120.509 119.914 -0.311 0.000 2.323 451 V HA -0.261 3.857 4.120 -0.002 0.000 0.244 451 V C 2.427 178.581 176.094 0.100 0.000 1.041 451 V CA 2.314 64.505 62.300 -0.182 0.000 1.025 451 V CB -0.874 30.716 31.823 -0.389 0.000 0.656 451 V HN 0.450 nan 8.190 nan 0.000 0.451 452 H N 1.455 120.519 119.070 -0.009 0.000 2.321 452 H HA -0.082 4.473 4.556 -0.002 0.000 0.300 452 H C -0.191 175.198 175.328 0.101 0.000 1.087 452 H CA 2.245 58.328 56.048 0.058 0.000 1.319 452 H CB -1.272 28.492 29.762 0.003 0.000 1.379 452 H HN 0.313 nan 8.280 nan 0.000 0.501 453 P HA -0.151 nan 4.420 nan 0.000 0.216 453 P C 1.723 179.010 177.300 -0.022 0.000 1.150 453 P CA 1.109 64.185 63.100 -0.040 0.000 0.837 453 P CB -0.076 31.678 31.700 0.090 0.000 0.786 454 L N -1.654 119.590 121.223 0.035 0.000 2.005 454 L HA -0.043 4.296 4.340 -0.002 0.000 0.207 454 L C 2.097 178.916 176.870 -0.085 0.000 1.072 454 L CA 1.794 56.618 54.840 -0.028 0.000 0.744 454 L CB -1.479 40.549 42.059 -0.051 0.000 0.895 454 L HN -0.068 nan 8.230 nan 0.000 0.433 455 W N 0.335 121.612 121.300 -0.038 0.000 2.402 455 W HA -0.106 4.553 4.660 -0.001 0.000 0.286 455 W C 2.645 179.160 176.519 -0.006 0.000 1.221 455 W CA 1.361 58.709 57.345 0.006 0.000 1.257 455 W CB -0.115 29.330 29.460 -0.025 0.000 1.120 455 W HN 0.330 nan 8.180 nan 0.000 0.551 456 E N -0.331 119.887 120.200 0.029 0.000 2.110 456 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 456 E C 1.718 178.314 176.600 -0.007 0.000 0.988 456 E CA 1.868 58.220 56.400 -0.080 0.000 0.804 456 E CB -0.129 29.352 29.700 -0.365 0.000 0.745 456 E HN 0.095 nan 8.360 nan 0.000 0.458 457 T N 0.569 115.122 114.554 -0.002 0.000 2.904 457 T HA -0.132 4.216 4.350 -0.002 0.000 0.267 457 T C 1.165 175.878 174.700 0.023 0.000 1.059 457 T CA 0.904 63.003 62.100 -0.002 0.000 1.137 457 T CB -0.330 68.533 68.868 -0.009 0.000 0.879 457 T HN 0.430 nan 8.240 nan 0.000 0.467 458 W N 2.104 123.337 121.300 -0.112 0.000 2.381 458 W HA -0.043 4.615 4.660 -0.003 0.000 0.301 458 W C 2.418 178.917 176.519 -0.034 0.000 1.205 458 W CA 1.073 58.343 57.345 -0.124 0.000 1.285 458 W CB -0.469 28.816 29.460 -0.292 0.000 1.133 458 W HN 0.283 nan 8.180 nan 0.000 0.521 459 A N 0.860 123.756 122.820 0.127 0.000 1.908 459 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 459 A C 1.590 179.116 177.584 -0.096 0.000 1.181 459 A CA 2.355 54.413 52.037 0.036 0.000 0.627 459 A CB -1.124 17.942 19.000 0.111 0.000 0.818 459 A HN 0.277 nan 8.150 nan 0.000 0.445 460 D N -0.833 119.515 120.400 -0.086 0.000 2.144 460 D HA -0.105 4.534 4.640 -0.002 0.000 0.199 460 D C 1.783 177.983 176.300 -0.167 0.000 0.984 460 D CA 1.083 55.023 54.000 -0.100 0.000 0.834 460 D CB -0.221 40.537 40.800 -0.070 0.000 0.955 460 D HN 0.353 nan 8.370 nan 0.000 0.465 461 L N 0.260 121.327 121.223 -0.260 0.000 2.093 461 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 461 L C 1.753 178.393 176.870 -0.383 0.000 1.085 461 L CA 1.202 55.839 54.840 -0.339 0.000 0.755 461 L CB -0.064 41.708 42.059 -0.477 0.000 0.904 461 L HN 0.099 nan 8.230 nan 0.000 0.435 462 V N -1.832 117.800 119.914 -0.470 0.000 3.376 462 V HA 0.175 4.294 4.120 -0.002 0.000 0.313 462 V C 0.766 176.740 176.094 -0.200 0.000 1.393 462 V CA -0.211 61.870 62.300 -0.364 0.000 1.125 462 V CB -1.355 30.197 31.823 -0.453 0.000 1.037 462 V HN 0.612 nan 8.190 nan 0.000 0.440 463 Q N 2.158 121.861 119.800 -0.161 0.000 2.333 463 Q HA 0.136 4.474 4.340 -0.002 0.000 0.299 463 Q C -1.626 174.326 176.000 -0.080 0.000 1.067 463 Q CA -0.255 55.491 55.803 -0.095 0.000 0.943 463 Q CB 0.267 28.961 28.738 -0.072 0.000 1.233 463 Q HN 0.422 nan 8.270 nan 0.000 0.401 464 P HA 0.088 nan 4.420 nan 0.000 0.266 464 P C -0.432 176.845 177.300 -0.039 0.000 1.381 464 P CA -0.113 62.961 63.100 -0.043 0.000 0.940 464 P CB 0.405 32.086 31.700 -0.032 0.000 1.435 465 D N 1.622 121.994 120.400 -0.046 0.000 2.158 465 D HA -0.151 4.488 4.640 -0.002 0.000 0.197 465 D C 1.537 177.820 176.300 -0.027 0.000 0.995 465 D CA 1.617 55.597 54.000 -0.033 0.000 0.846 465 D CB -0.356 40.428 40.800 -0.026 0.000 0.941 465 D HN 0.255 nan 8.370 nan 0.000 0.456 466 A N 0.131 122.949 122.820 -0.004 0.000 2.460 466 A HA 0.085 4.404 4.320 -0.002 0.000 0.258 466 A C 1.762 179.336 177.584 -0.017 0.000 1.300 466 A CA -0.091 51.954 52.037 0.013 0.000 0.913 466 A CB 0.225 19.353 19.000 0.214 0.000 1.031 466 A HN -0.046 nan 8.150 nan 0.000 0.512 467 Q N 1.116 120.902 119.800 -0.023 0.000 2.084 467 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 467 Q C 1.000 176.979 176.000 -0.035 0.000 0.978 467 Q CA 2.344 58.138 55.803 -0.015 0.000 0.844 467 Q CB -0.198 28.533 28.738 -0.011 0.000 0.898 467 Q HN 0.596 nan 8.270 nan 0.000 0.426 468 D N -0.223 120.142 120.400 -0.059 0.000 2.144 468 D HA -0.133 4.506 4.640 -0.002 0.000 0.199 468 D C 1.911 178.149 176.300 -0.104 0.000 0.984 468 D CA 1.133 55.095 54.000 -0.063 0.000 0.834 468 D CB -0.162 40.605 40.800 -0.056 0.000 0.955 468 D HN 0.369 nan 8.370 nan 0.000 0.465 469 I N 0.315 120.764 120.570 -0.202 0.000 2.208 469 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 469 I C 2.277 178.268 176.117 -0.210 0.000 1.097 469 I CA 0.550 61.656 61.300 -0.324 0.000 1.363 469 I CB -0.045 37.591 38.000 -0.606 0.000 1.051 469 I HN -0.030 nan 8.210 nan 0.000 0.413 470 L N 0.375 121.537 121.223 -0.101 0.000 2.083 470 L HA -0.246 4.093 4.340 -0.002 0.000 0.209 470 L C 2.019 178.893 176.870 0.008 0.000 1.083 470 L CA 1.852 56.692 54.840 -0.000 0.000 0.752 470 L CB -0.681 41.420 42.059 0.069 0.000 0.899 470 L HN 0.214 nan 8.230 nan 0.000 0.433 471 D N -1.473 118.922 120.400 -0.009 0.000 2.117 471 D HA -0.145 4.494 4.640 -0.002 0.000 0.198 471 D C 2.068 178.368 176.300 0.001 0.000 0.982 471 D CA 1.709 55.710 54.000 0.002 0.000 0.828 471 D CB -0.156 40.644 40.800 -0.000 0.000 0.967 471 D HN 0.301 nan 8.370 nan 0.000 0.464 472 T N 1.529 116.075 114.554 -0.014 0.000 2.708 472 T HA -0.143 4.205 4.350 -0.002 0.000 0.266 472 T C 1.932 176.636 174.700 0.007 0.000 1.037 472 T CA 0.452 62.554 62.100 0.003 0.000 1.146 472 T CB -0.378 68.495 68.868 0.008 0.000 0.865 472 T HN 0.012 nan 8.240 nan 0.000 0.435 473 L N 1.448 122.649 121.223 -0.037 0.000 2.013 473 L HA -0.135 4.204 4.340 -0.002 0.000 0.212 473 L C 2.275 179.155 176.870 0.017 0.000 1.073 473 L CA 1.844 56.662 54.840 -0.037 0.000 0.753 473 L CB -0.733 41.294 42.059 -0.053 0.000 0.890 473 L HN 0.300 nan 8.230 nan 0.000 0.432 474 E N -0.915 119.288 120.200 0.006 0.000 2.072 474 E HA -0.204 4.145 4.350 -0.002 0.000 0.191 474 E C 1.824 178.453 176.600 0.048 0.000 0.985 474 E CA 1.249 57.643 56.400 -0.009 0.000 0.801 474 E CB -0.116 29.565 29.700 -0.032 0.000 0.750 474 E HN 0.524 nan 8.360 nan 0.000 0.452 475 D N 0.471 120.909 120.400 0.064 0.000 2.117 475 D HA -0.128 4.511 4.640 -0.002 0.000 0.197 475 D C 1.597 178.003 176.300 0.177 0.000 0.987 475 D CA 0.828 54.886 54.000 0.098 0.000 0.829 475 D CB -0.325 40.519 40.800 0.072 0.000 0.961 475 D HN 0.087 nan 8.370 nan 0.000 0.460 476 N N 0.571 119.393 118.700 0.203 0.000 2.188 476 N HA -0.124 4.615 4.740 -0.002 0.000 0.184 476 N C 1.749 177.550 175.510 0.486 0.000 1.018 476 N CA 0.421 53.691 53.050 0.367 0.000 0.858 476 N CB -0.227 38.521 38.487 0.435 0.000 0.989 476 N HN 0.147 nan 8.380 nan 0.000 0.426 477 R N 1.280 121.973 120.500 0.321 0.000 2.081 477 R HA -0.010 4.329 4.340 -0.002 0.000 0.235 477 R C 1.047 177.489 176.300 0.236 0.000 1.131 477 R CA 1.118 57.380 56.100 0.269 0.000 0.960 477 R CB -0.273 30.089 30.300 0.103 0.000 0.856 477 R HN 0.213 nan 8.270 nan 0.000 0.436 478 N N -0.184 118.625 118.700 0.182 0.000 2.244 478 N HA -0.170 4.568 4.740 -0.002 0.000 0.183 478 N C 1.329 176.929 175.510 0.149 0.000 1.016 478 N CA 1.035 54.163 53.050 0.130 0.000 0.866 478 N CB -0.479 38.065 38.487 0.094 0.000 0.980 478 N HN 0.308 nan 8.380 nan 0.000 0.430 479 W N 1.015 122.337 121.300 0.037 0.000 2.354 479 W HA -0.144 4.515 4.660 -0.002 0.000 0.315 479 W C 1.803 178.279 176.519 -0.072 0.000 1.206 479 W CA 1.238 58.554 57.345 -0.049 0.000 1.290 479 W CB -0.683 28.707 29.460 -0.117 0.000 1.152 479 W HN 0.007 nan 8.180 nan 0.000 0.489 480 Y N 0.513 120.933 120.300 0.200 0.000 2.181 480 Y HA -0.299 4.250 4.550 -0.002 0.000 0.288 480 Y C 2.670 178.504 175.900 -0.110 0.000 1.146 480 Y CA 2.308 60.413 58.100 0.007 0.000 1.164 480 Y CB -1.223 37.337 38.460 0.167 0.000 0.982 480 Y HN 0.057 nan 8.280 nan 0.000 0.515 481 Q N 0.456 120.321 119.800 0.107 0.000 2.135 481 Q HA -0.175 4.164 4.340 -0.002 0.000 0.204 481 Q C 2.276 178.238 176.000 -0.064 0.000 0.981 481 Q CA 2.178 58.000 55.803 0.032 0.000 0.856 481 Q CB -0.484 28.280 28.738 0.043 0.000 0.902 481 Q HN 0.427 nan 8.270 nan 0.000 0.425 482 S N -1.265 114.344 115.700 -0.151 0.000 2.481 482 S HA -0.049 4.419 4.470 -0.002 0.000 0.231 482 S C 1.594 176.015 174.600 -0.299 0.000 0.996 482 S CA 0.785 58.858 58.200 -0.212 0.000 0.942 482 S CB -0.132 62.923 63.200 -0.242 0.000 0.768 482 S HN 0.320 nan 8.310 nan 0.000 0.520 483 M N 1.048 120.402 119.600 -0.410 0.000 2.595 483 M HA 0.399 4.878 4.480 -0.002 0.000 0.248 483 M C 0.234 176.425 176.300 -0.182 0.000 1.119 483 M CA 0.124 55.185 55.300 -0.398 0.000 1.079 483 M CB -0.941 31.299 32.600 -0.601 0.000 1.472 483 M HN 0.322 nan 8.290 nan 0.000 0.501 484 I N 1.706 122.209 120.570 -0.111 0.000 2.352 484 I HA 0.149 4.318 4.170 -0.002 0.000 0.290 484 I C -1.606 174.483 176.117 -0.047 0.000 1.036 484 I CA -1.633 59.639 61.300 -0.046 0.000 1.336 484 I CB 0.549 38.544 38.000 -0.008 0.000 1.407 484 I HN 0.043 nan 8.210 nan 0.000 0.497 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.082 63.100 -0.029 0.000 0.800 485 P CB 0.000 31.686 31.700 -0.023 0.000 0.726