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 1uik_1_C DATA FIRST_RESID 148 DATA SEQUENCE NPFHFNSKRF QTLFKNQYGH VRVLQRFNKR SQQLQNLRDY RILEFNSKPN DATA SEQUENCE TLLLPHHADA DYLIVILNGT AILTLVNNDD RDSYNLQSGD ALRVPAGTTY DATA SEQUENCE YVVNPDNDEN LRMITLAIPV NKPGRFESFF LSSTQAQQSY LQGFSKNILE DATA SEQUENCE ASYDTKFEEI NKVLFGXXXX XXXXXXXXQE SVIVEISKKQ IRELSKHAKS DATA SEQUENCE SSRKTISSED KPFNLRSRDP IYSNKLGKLF EITPEKNPQL RDLDVFLSVV DATA SEQUENCE DMNEGALFLP HFNSKAIVVL VINEGEANIE LVGIXXXXXX XXXXXXPLEV DATA SEQUENCE RKYRAELSEQ DIFVIPAGYP VVVNATSDLN FFAFGINAEN NQRNFLAGSK DATA SEQUENCE DNVISQIPSQ VQELAFPGSA KDIENLIKSQ SESYFVDA 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 148 N HA 0.000 nan 4.740 nan 0.000 0.220 148 N C 0.000 175.396 175.510 -0.190 0.000 1.280 148 N CA 0.000 53.098 53.050 0.080 0.000 0.885 148 N CB 0.000 38.638 38.487 0.252 0.000 1.341 149 P HA -0.023 nan 4.420 nan 0.000 0.234 149 P C 0.363 177.170 177.300 -0.820 0.000 1.167 149 P CA 0.755 63.452 63.100 -0.671 0.000 0.763 149 P CB -0.065 31.209 31.700 -0.709 0.000 0.835 150 F N -1.598 118.115 119.950 -0.395 0.000 2.698 150 F HA 0.146 4.673 4.527 0.000 0.000 0.295 150 F C 1.666 177.123 175.800 -0.571 0.000 1.124 150 F CA -0.307 57.371 58.000 -0.536 0.000 1.426 150 F CB -0.450 38.043 39.000 -0.844 0.000 1.120 150 F HN -0.005 nan 8.300 nan 0.000 0.583 151 H N 0.157 118.998 119.070 -0.381 0.000 2.580 151 H HA 0.299 4.855 4.556 0.000 0.000 0.322 151 H C -1.318 173.811 175.328 -0.331 0.000 1.082 151 H CA -0.537 55.456 56.048 -0.091 0.000 1.383 151 H CB 0.603 30.445 29.762 0.133 0.000 1.450 151 H HN -0.069 nan 8.280 nan 0.000 0.505 152 F N 5.124 125.177 119.950 0.171 0.000 2.513 152 F HA 0.173 4.700 4.527 0.000 0.000 0.358 152 F C 0.229 176.043 175.800 0.023 0.000 1.118 152 F CA -0.759 57.241 58.000 -0.001 0.000 1.037 152 F CB 0.820 39.833 39.000 0.021 0.000 1.276 152 F HN 0.608 nan 8.300 nan 0.000 0.446 153 N N -0.231 118.436 118.700 -0.054 0.000 2.538 153 N HA 0.196 4.936 4.740 0.000 0.000 0.292 153 N C 0.973 176.628 175.510 0.242 0.000 1.262 153 N CA -0.580 52.501 53.050 0.051 0.000 0.976 153 N CB 1.020 39.435 38.487 -0.121 0.000 1.161 153 N HN 0.332 nan 8.380 nan 0.000 0.598 154 S N -0.496 115.311 115.700 0.178 0.000 2.420 154 S HA -0.152 4.318 4.470 0.000 0.000 0.237 154 S C 1.332 176.058 174.600 0.209 0.000 1.023 154 S CA 1.304 59.607 58.200 0.172 0.000 0.991 154 S CB -0.451 62.777 63.200 0.046 0.000 0.792 154 S HN 0.502 nan 8.310 nan 0.000 0.488 155 K N -0.019 120.458 120.400 0.129 0.000 2.515 155 K HA 0.071 4.391 4.320 0.000 0.000 0.196 155 K C 1.595 178.255 176.600 0.099 0.000 1.038 155 K CA 0.483 56.823 56.287 0.088 0.000 0.967 155 K CB 0.076 32.595 32.500 0.031 0.000 0.780 155 K HN 0.176 nan 8.250 nan 0.000 0.483 156 R N -0.196 120.398 120.500 0.157 0.000 2.312 156 R HA 0.150 4.490 4.340 0.000 0.000 0.205 156 R C 0.135 176.431 176.300 -0.006 0.000 0.904 156 R CA 0.216 56.364 56.100 0.080 0.000 1.052 156 R CB -0.086 30.290 30.300 0.126 0.000 1.014 156 R HN 0.019 nan 8.270 nan 0.000 0.503 157 F N 1.057 121.016 119.950 0.014 0.000 2.377 157 F HA 0.321 4.848 4.527 0.000 0.000 0.328 157 F C 0.976 176.769 175.800 -0.012 0.000 1.094 157 F CA -0.307 57.686 58.000 -0.012 0.000 1.093 157 F CB 0.828 39.818 39.000 -0.016 0.000 1.214 157 F HN -0.314 nan 8.300 nan 0.000 0.518 158 Q N 1.300 121.187 119.800 0.146 0.000 2.331 158 Q HA 0.297 4.637 4.340 0.000 0.000 0.267 158 Q C -0.995 175.061 176.000 0.092 0.000 1.006 158 Q CA -0.488 55.356 55.803 0.070 0.000 0.818 158 Q CB 2.108 30.838 28.738 -0.014 0.000 1.276 158 Q HN 0.637 nan 8.270 nan 0.000 0.450 159 T N 4.789 119.402 114.554 0.097 0.000 2.794 159 T HA 0.291 4.641 4.350 0.000 0.000 0.296 159 T C 1.430 176.120 174.700 -0.017 0.000 0.949 159 T CA -0.022 62.164 62.100 0.144 0.000 1.101 159 T CB 0.400 69.386 68.868 0.198 0.000 0.905 159 T HN 0.470 nan 8.240 nan 0.000 0.516 160 L N 2.061 123.258 121.223 -0.045 0.000 2.388 160 L HA 0.425 4.765 4.340 0.000 0.000 0.209 160 L C -0.380 176.029 176.870 -0.769 0.000 1.061 160 L CA 0.531 55.145 54.840 -0.377 0.000 0.834 160 L CB 0.291 42.205 42.059 -0.242 0.000 1.029 160 L HN 0.492 nan 8.230 nan 0.000 0.473 161 F N -0.463 119.536 119.950 0.082 0.000 2.628 161 F HA 0.546 5.073 4.527 0.000 0.000 0.309 161 F C -0.409 175.447 175.800 0.093 0.000 1.108 161 F CA -0.972 57.045 58.000 0.028 0.000 0.971 161 F CB 1.825 40.804 39.000 -0.035 0.000 1.279 161 F HN -0.298 nan 8.300 nan 0.000 0.441 162 K N 2.885 123.391 120.400 0.176 0.000 2.569 162 K HA 0.505 4.825 4.320 0.000 0.000 0.259 162 K C -1.882 174.711 176.600 -0.012 0.000 0.932 162 K CA -0.514 55.786 56.287 0.021 0.000 0.833 162 K CB 2.368 34.708 32.500 -0.267 0.000 1.340 162 K HN 1.002 nan 8.250 nan 0.000 0.429 163 N N 0.828 119.518 118.700 -0.017 0.000 3.364 163 N HA 0.009 4.749 4.740 0.000 0.000 0.294 163 N C 0.355 175.795 175.510 -0.117 0.000 1.562 163 N CA -0.833 52.181 53.050 -0.060 0.000 0.862 163 N CB 0.831 39.306 38.487 -0.020 0.000 1.691 163 N HN 0.559 nan 8.380 nan 0.000 0.572 164 Q N -0.639 119.013 119.800 -0.248 0.000 2.234 164 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 164 Q C 0.468 176.262 176.000 -0.344 0.000 0.980 164 Q CA 1.682 57.266 55.803 -0.364 0.000 0.869 164 Q CB -0.490 27.906 28.738 -0.569 0.000 0.912 164 Q HN 0.667 nan 8.270 nan 0.000 0.436 165 Y N 0.511 120.821 120.300 0.017 0.000 2.436 165 Y HA 0.393 4.943 4.550 0.000 0.000 0.288 165 Y C 1.339 177.265 175.900 0.044 0.000 1.112 165 Y CA 0.387 58.505 58.100 0.030 0.000 1.220 165 Y CB 0.554 39.040 38.460 0.043 0.000 1.073 165 Y HN 0.245 nan 8.280 nan 0.000 0.552 166 G N -1.944 106.980 108.800 0.207 0.000 2.608 166 G HA2 0.424 4.384 3.960 0.000 0.000 0.291 166 G HA3 0.424 4.384 3.960 0.000 0.000 0.291 166 G C -2.094 172.965 174.900 0.265 0.000 1.425 166 G CA -0.745 44.476 45.100 0.202 0.000 0.787 166 G HN 0.197 nan 8.290 nan 0.000 0.484 167 H N -0.661 118.505 119.070 0.161 0.000 3.018 167 H HA 0.516 5.072 4.556 0.000 0.000 0.334 167 H C -1.468 174.056 175.328 0.328 0.000 0.983 167 H CA -0.604 55.555 56.048 0.184 0.000 1.363 167 H CB 1.956 31.757 29.762 0.066 0.000 1.668 167 H HN 0.357 nan 8.280 nan 0.000 0.513 168 V N 6.810 127.066 119.914 0.570 0.000 2.370 168 V HA 0.424 4.544 4.120 0.000 0.000 0.283 168 V C -0.058 176.187 176.094 0.253 0.000 1.023 168 V CA -0.534 62.028 62.300 0.436 0.000 0.857 168 V CB 1.201 33.304 31.823 0.467 0.000 0.985 168 V HN 0.732 nan 8.190 nan 0.000 0.443 169 R N 3.486 124.056 120.500 0.118 0.000 2.808 169 R HA 0.913 5.253 4.340 0.000 0.000 0.272 169 R C -2.086 174.328 176.300 0.190 0.000 0.995 169 R CA -0.790 55.369 56.100 0.098 0.000 0.917 169 R CB 2.411 32.669 30.300 -0.069 0.000 1.217 169 R HN 0.413 nan 8.270 nan 0.000 0.471 170 V N 2.957 122.972 119.914 0.168 0.000 2.709 170 V HA 0.375 4.495 4.120 0.000 0.000 0.308 170 V C -0.872 175.170 176.094 -0.087 0.000 1.062 170 V CA -1.150 61.202 62.300 0.087 0.000 0.901 170 V CB 1.968 33.828 31.823 0.061 0.000 1.003 170 V HN 0.746 nan 8.190 nan 0.000 0.425 171 L N 6.282 127.291 121.223 -0.356 0.000 2.439 171 L HA 0.380 4.720 4.340 0.000 0.000 0.269 171 L C 0.683 177.249 176.870 -0.507 0.000 1.179 171 L CA 0.525 54.894 54.840 -0.786 0.000 0.828 171 L CB 1.164 42.612 42.059 -1.018 0.000 1.106 171 L HN 0.880 nan 8.230 nan 0.000 0.467 172 Q N 3.908 123.449 119.800 -0.431 0.000 2.492 172 Q HA 0.192 4.532 4.340 0.000 0.000 0.238 172 Q C -0.513 175.277 176.000 -0.350 0.000 1.045 172 Q CA -0.429 55.216 55.803 -0.264 0.000 0.934 172 Q CB 0.218 28.879 28.738 -0.128 0.000 1.276 172 Q HN 0.538 nan 8.270 nan 0.000 0.521 173 R N 0.438 120.818 120.500 -0.200 0.000 2.585 173 R HA -0.038 4.302 4.340 0.000 0.000 0.275 173 R C 0.468 176.693 176.300 -0.125 0.000 1.018 173 R CA 0.010 56.013 56.100 -0.160 0.000 1.072 173 R CB 0.125 30.405 30.300 -0.032 0.000 0.953 173 R HN 0.638 nan 8.270 nan 0.000 0.419 174 F N 1.609 121.533 119.950 -0.043 0.000 2.202 174 F HA -0.196 4.331 4.527 0.000 0.000 0.301 174 F C 2.037 177.885 175.800 0.081 0.000 1.082 174 F CA 1.369 59.363 58.000 -0.011 0.000 1.313 174 F CB -0.166 38.796 39.000 -0.063 0.000 1.024 174 F HN 0.574 nan 8.300 nan 0.000 0.495 175 N N 0.172 119.002 118.700 0.217 0.000 2.279 175 N HA -0.001 4.739 4.740 0.000 0.000 0.226 175 N C 1.250 176.802 175.510 0.070 0.000 1.126 175 N CA 0.135 53.260 53.050 0.125 0.000 0.846 175 N CB 0.043 38.588 38.487 0.097 0.000 1.050 175 N HN 0.165 nan 8.380 nan 0.000 0.502 176 K N 2.125 122.566 120.400 0.068 0.000 1.973 176 K HA -0.008 4.312 4.320 0.000 0.000 0.212 176 K C 1.949 178.552 176.600 0.005 0.000 1.047 176 K CA 1.516 57.818 56.287 0.026 0.000 0.937 176 K CB -0.002 32.507 32.500 0.014 0.000 0.721 176 K HN 0.110 nan 8.250 nan 0.000 0.440 177 R N -0.547 119.950 120.500 -0.005 0.000 2.062 177 R HA 0.101 4.441 4.340 0.000 0.000 0.226 177 R C 0.631 176.900 176.300 -0.053 0.000 1.125 177 R CA 0.949 57.021 56.100 -0.047 0.000 0.966 177 R CB -0.071 30.170 30.300 -0.098 0.000 0.861 177 R HN 0.160 nan 8.270 nan 0.000 0.433 178 S N 0.082 115.749 115.700 -0.056 0.000 2.526 178 S HA 0.090 4.560 4.470 0.000 0.000 0.293 178 S C 0.040 174.627 174.600 -0.023 0.000 1.092 178 S CA -0.896 57.264 58.200 -0.066 0.000 0.980 178 S CB 1.791 64.900 63.200 -0.153 0.000 1.048 178 S HN 0.296 nan 8.310 nan 0.000 0.483 179 Q N 2.663 122.455 119.800 -0.012 0.000 2.253 179 Q HA 0.223 4.563 4.340 0.000 0.000 0.210 179 Q C 0.900 176.909 176.000 0.015 0.000 0.907 179 Q CA 0.200 56.010 55.803 0.011 0.000 0.948 179 Q CB -0.081 28.665 28.738 0.014 0.000 1.033 179 Q HN 0.747 nan 8.270 nan 0.000 0.471 180 Q N 0.326 120.122 119.800 -0.007 0.000 2.425 180 Q HA 0.175 4.515 4.340 0.000 0.000 0.204 180 Q C 0.526 176.549 176.000 0.039 0.000 0.933 180 Q CA 0.355 56.166 55.803 0.014 0.000 0.939 180 Q CB 0.456 29.167 28.738 -0.046 0.000 1.044 180 Q HN 0.487 nan 8.270 nan 0.000 0.513 181 L N 0.425 121.669 121.223 0.036 0.000 3.154 181 L HA 0.163 4.503 4.340 0.000 0.000 0.266 181 L C 1.012 177.908 176.870 0.044 0.000 1.300 181 L CA -0.235 54.630 54.840 0.042 0.000 1.028 181 L CB 0.524 42.641 42.059 0.096 0.000 1.412 181 L HN 0.075 nan 8.230 nan 0.000 0.564 182 Q N 0.977 120.800 119.800 0.039 0.000 2.152 182 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 182 Q C 1.416 177.442 176.000 0.044 0.000 0.985 182 Q CA 1.717 57.547 55.803 0.044 0.000 0.863 182 Q CB 0.059 28.819 28.738 0.036 0.000 0.904 182 Q HN 0.338 nan 8.270 nan 0.000 0.422 183 N N -0.459 118.255 118.700 0.025 0.000 2.413 183 N HA 0.058 4.798 4.740 0.000 0.000 0.207 183 N C -0.111 175.426 175.510 0.046 0.000 1.206 183 N CA 0.322 53.391 53.050 0.032 0.000 0.832 183 N CB 0.265 38.761 38.487 0.015 0.000 1.037 183 N HN 0.314 nan 8.380 nan 0.000 0.467 184 L N -0.055 121.193 121.223 0.042 0.000 3.135 184 L HA 0.198 4.538 4.340 0.000 0.000 0.279 184 L C 1.867 178.883 176.870 0.243 0.000 1.200 184 L CA -0.056 54.815 54.840 0.051 0.000 1.016 184 L CB 0.389 42.227 42.059 -0.368 0.000 1.391 184 L HN 0.095 nan 8.230 nan 0.000 0.588 185 R N -0.877 119.728 120.500 0.175 0.000 2.193 185 R HA -0.132 4.208 4.340 0.000 0.000 0.229 185 R C 0.500 176.867 176.300 0.112 0.000 1.110 185 R CA 1.365 57.558 56.100 0.155 0.000 0.988 185 R CB -0.273 30.081 30.300 0.090 0.000 0.871 185 R HN 0.181 nan 8.270 nan 0.000 0.458 186 D N -0.126 120.303 120.400 0.049 0.000 2.323 186 D HA 0.021 4.661 4.640 0.000 0.000 0.209 186 D C -0.247 175.897 176.300 -0.260 0.000 0.973 186 D CA 0.753 54.657 54.000 -0.160 0.000 0.874 186 D CB 0.045 40.626 40.800 -0.366 0.000 0.930 186 D HN 0.221 nan 8.370 nan 0.000 0.521 187 Y N -0.015 120.337 120.300 0.087 0.000 2.457 187 Y HA 0.551 5.101 4.550 0.000 0.000 0.333 187 Y C 0.854 176.861 175.900 0.179 0.000 1.119 187 Y CA -0.799 57.365 58.100 0.105 0.000 1.143 187 Y CB 1.287 39.792 38.460 0.074 0.000 1.230 187 Y HN -0.448 nan 8.280 nan 0.000 0.469 188 R N 1.802 122.428 120.500 0.210 0.000 2.698 188 R HA 0.488 4.828 4.340 0.000 0.000 0.275 188 R C -1.709 174.550 176.300 -0.068 0.000 1.001 188 R CA -0.855 55.247 56.100 0.003 0.000 0.896 188 R CB 2.312 32.658 30.300 0.075 0.000 1.218 188 R HN 0.564 nan 8.270 nan 0.000 0.462 189 I N 2.947 123.395 120.570 -0.204 0.000 2.377 189 I HA 0.374 4.544 4.170 0.000 0.000 0.293 189 I C -0.354 175.708 176.117 -0.091 0.000 0.987 189 I CA -0.945 60.244 61.300 -0.185 0.000 1.185 189 I CB 1.537 39.417 38.000 -0.199 0.000 1.341 189 I HN 0.324 nan 8.210 nan 0.000 0.455 190 L N 6.461 127.652 121.223 -0.054 0.000 2.346 190 L HA 0.489 4.829 4.340 0.000 0.000 0.276 190 L C -0.255 176.672 176.870 0.095 0.000 1.006 190 L CA -0.216 54.655 54.840 0.052 0.000 0.817 190 L CB 1.665 43.735 42.059 0.019 0.000 1.272 190 L HN 0.631 nan 8.230 nan 0.000 0.421 191 E N 3.878 124.180 120.200 0.170 0.000 2.222 191 E HA 0.407 4.757 4.350 0.000 0.000 0.267 191 E C -1.997 174.736 176.600 0.220 0.000 0.884 191 E CA -0.607 55.886 56.400 0.154 0.000 0.764 191 E CB 1.582 31.342 29.700 0.099 0.000 1.169 191 E HN 0.523 nan 8.360 nan 0.000 0.413 192 F N 3.601 123.569 119.950 0.029 0.000 2.547 192 F HA 0.518 5.045 4.527 0.000 0.000 0.316 192 F C -1.452 174.373 175.800 0.042 0.000 1.121 192 F CA -0.737 57.299 58.000 0.061 0.000 0.911 192 F CB 1.584 40.653 39.000 0.115 0.000 1.179 192 F HN 0.448 nan 8.300 nan 0.000 0.443 193 N N 2.960 121.328 118.700 -0.554 0.000 2.371 193 N HA 0.509 5.249 4.740 0.000 0.000 0.291 193 N C -1.652 173.451 175.510 -0.678 0.000 1.053 193 N CA -0.663 52.080 53.050 -0.511 0.000 0.870 193 N CB 2.272 40.640 38.487 -0.198 0.000 1.503 193 N HN 0.583 nan 8.380 nan 0.000 0.485 194 S N 0.660 116.003 115.700 -0.594 0.000 2.595 194 S HA 0.577 5.047 4.470 0.000 0.000 0.281 194 S C -0.843 173.693 174.600 -0.107 0.000 1.117 194 S CA -1.034 56.971 58.200 -0.326 0.000 0.873 194 S CB 1.927 64.934 63.200 -0.322 0.000 1.108 194 S HN 0.145 nan 8.310 nan 0.000 0.477 195 K N 0.521 120.928 120.400 0.012 0.000 2.102 195 K HA 0.466 4.786 4.320 0.000 0.000 0.244 195 K C -2.741 173.887 176.600 0.047 0.000 1.021 195 K CA -2.121 54.195 56.287 0.048 0.000 0.913 195 K CB -0.137 32.438 32.500 0.125 0.000 1.062 195 K HN 0.393 nan 8.250 nan 0.000 0.485 196 P HA -0.017 nan 4.420 nan 0.000 0.267 196 P C -0.651 176.666 177.300 0.028 0.000 1.200 196 P CA 0.440 63.559 63.100 0.032 0.000 0.772 196 P CB 0.160 31.878 31.700 0.029 0.000 0.855 197 N N -1.152 117.559 118.700 0.017 0.000 2.727 197 N HA -0.128 4.612 4.740 0.000 0.000 0.251 197 N C -0.354 175.128 175.510 -0.046 0.000 1.040 197 N CA 0.626 53.672 53.050 -0.007 0.000 0.712 197 N CB -1.132 37.345 38.487 -0.018 0.000 0.912 197 N HN 0.584 nan 8.380 nan 0.000 0.545 198 T N -2.221 112.328 114.554 -0.007 0.000 2.907 198 T HA 0.785 5.135 4.350 0.000 0.000 0.290 198 T C -0.535 174.199 174.700 0.057 0.000 1.066 198 T CA -0.991 61.093 62.100 -0.027 0.000 1.012 198 T CB 2.774 71.662 68.868 0.034 0.000 1.184 198 T HN 0.172 nan 8.240 nan 0.000 0.522 199 L N 0.653 121.911 121.223 0.059 0.000 2.436 199 L HA 0.657 4.997 4.340 0.000 0.000 0.268 199 L C -1.531 175.423 176.870 0.139 0.000 0.974 199 L CA -0.974 53.931 54.840 0.110 0.000 0.826 199 L CB 1.915 43.989 42.059 0.025 0.000 1.291 199 L HN 0.884 nan 8.230 nan 0.000 0.406 200 L N 5.751 127.090 121.223 0.193 0.000 2.260 200 L HA 0.442 4.782 4.340 0.000 0.000 0.289 200 L C -0.519 176.437 176.870 0.144 0.000 1.057 200 L CA -0.638 54.272 54.840 0.116 0.000 0.811 200 L CB 0.905 42.948 42.059 -0.027 0.000 1.184 200 L HN 0.726 nan 8.230 nan 0.000 0.429 201 L N 7.164 128.458 121.223 0.119 0.000 2.483 201 L HA 0.174 4.514 4.340 0.000 0.000 0.276 201 L C -1.766 175.264 176.870 0.266 0.000 1.213 201 L CA -1.600 53.330 54.840 0.150 0.000 0.843 201 L CB 0.029 42.147 42.059 0.097 0.000 1.107 201 L HN 0.484 nan 8.230 nan 0.000 0.487 202 P HA -0.007 nan 4.420 nan 0.000 0.262 202 P C -1.077 176.296 177.300 0.121 0.000 1.182 202 P CA 0.640 63.844 63.100 0.174 0.000 0.761 202 P CB 0.344 32.150 31.700 0.177 0.000 0.795 203 H N 0.890 119.771 119.070 -0.315 0.000 2.932 203 H HA 0.469 5.025 4.556 0.000 0.000 0.307 203 H C -0.965 174.253 175.328 -0.183 0.000 1.391 203 H CA -0.730 55.087 56.048 -0.385 0.000 1.130 203 H CB 1.232 30.231 29.762 -1.271 0.000 1.836 203 H HN 0.655 nan 8.280 nan 0.000 0.522 204 H N 0.203 119.201 119.070 -0.120 0.000 2.946 204 H HA 0.857 5.413 4.556 0.000 0.000 0.365 204 H C -1.608 173.757 175.328 0.062 0.000 1.197 204 H CA -0.762 55.225 56.048 -0.101 0.000 1.131 204 H CB 2.072 31.799 29.762 -0.058 0.000 1.849 204 H HN 0.881 nan 8.280 nan 0.000 0.555 205 A N 1.359 124.205 122.820 0.044 0.000 2.401 205 A HA 0.269 4.589 4.320 0.000 0.000 0.310 205 A C -0.585 177.051 177.584 0.088 0.000 1.075 205 A CA -0.528 51.558 52.037 0.083 0.000 0.746 205 A CB 1.169 20.108 19.000 -0.101 0.000 1.277 205 A HN 0.804 nan 8.150 nan 0.000 0.425 206 D N 0.868 121.405 120.400 0.227 0.000 2.845 206 D HA 0.485 5.125 4.640 0.000 0.000 0.235 206 D C -0.137 176.193 176.300 0.049 0.000 1.158 206 D CA 0.425 54.511 54.000 0.143 0.000 0.990 206 D CB 0.118 41.050 40.800 0.220 0.000 1.094 206 D HN 0.851 nan 8.370 nan 0.000 0.486 207 A N 0.689 123.437 122.820 -0.120 0.000 2.577 207 A HA 0.351 4.671 4.320 0.000 0.000 0.297 207 A C -1.313 176.109 177.584 -0.269 0.000 1.060 207 A CA -0.960 50.951 52.037 -0.211 0.000 0.697 207 A CB 1.531 20.298 19.000 -0.389 0.000 1.281 207 A HN 0.109 nan 8.150 nan 0.000 0.402 208 D N 0.846 121.168 120.400 -0.130 0.000 2.389 208 D HA 0.371 5.011 4.640 0.000 0.000 0.247 208 D C -0.879 175.492 176.300 0.118 0.000 1.128 208 D CA 1.020 54.986 54.000 -0.057 0.000 0.884 208 D CB 0.203 40.987 40.800 -0.026 0.000 1.194 208 D HN 0.398 nan 8.370 nan 0.000 0.441 209 Y N 2.460 122.711 120.300 -0.081 0.000 2.409 209 Y HA 0.374 4.924 4.550 0.000 0.000 0.343 209 Y C -0.222 175.652 175.900 -0.043 0.000 0.973 209 Y CA -1.465 56.586 58.100 -0.081 0.000 1.064 209 Y CB 2.003 40.394 38.460 -0.115 0.000 1.207 209 Y HN 0.187 nan 8.280 nan 0.000 0.452 210 L N 5.995 127.286 121.223 0.113 0.000 2.345 210 L HA 0.528 4.868 4.340 0.000 0.000 0.274 210 L C -1.198 175.719 176.870 0.080 0.000 0.999 210 L CA -0.396 54.512 54.840 0.114 0.000 0.849 210 L CB 0.502 42.678 42.059 0.194 0.000 1.220 210 L HN 0.443 nan 8.230 nan 0.000 0.422 211 I N 5.209 125.785 120.570 0.010 0.000 2.385 211 I HA 0.540 4.710 4.170 0.000 0.000 0.294 211 I C -0.624 175.472 176.117 -0.036 0.000 0.988 211 I CA -0.862 60.425 61.300 -0.022 0.000 1.265 211 I CB 1.706 39.662 38.000 -0.074 0.000 1.388 211 I HN 0.246 nan 8.210 nan 0.000 0.480 212 V N 6.438 126.349 119.914 -0.007 0.000 2.623 212 V HA 0.368 4.488 4.120 0.000 0.000 0.304 212 V C -0.190 175.837 176.094 -0.113 0.000 1.054 212 V CA -0.640 61.611 62.300 -0.082 0.000 0.882 212 V CB 2.249 34.015 31.823 -0.095 0.000 1.002 212 V HN 0.401 nan 8.190 nan 0.000 0.424 213 I N 5.533 126.031 120.570 -0.120 0.000 2.337 213 I HA 0.261 4.431 4.170 0.000 0.000 0.291 213 I C 1.005 177.007 176.117 -0.192 0.000 1.046 213 I CA 0.233 61.469 61.300 -0.106 0.000 1.324 213 I CB 1.251 39.221 38.000 -0.050 0.000 1.409 213 I HN 0.593 nan 8.210 nan 0.000 0.494 214 L N 5.470 126.530 121.223 -0.272 0.000 2.202 214 L HA 0.131 4.471 4.340 0.000 0.000 0.205 214 L C 0.478 177.297 176.870 -0.084 0.000 1.083 214 L CA 0.759 55.370 54.840 -0.382 0.000 0.790 214 L CB -0.113 41.669 42.059 -0.462 0.000 0.942 214 L HN 0.616 nan 8.230 nan 0.000 0.452 215 N N -1.033 117.630 118.700 -0.062 0.000 2.242 215 N HA 0.499 5.239 4.740 0.000 0.000 0.292 215 N C -0.117 175.384 175.510 -0.015 0.000 1.125 215 N CA 0.054 53.093 53.050 -0.017 0.000 0.783 215 N CB 2.515 40.992 38.487 -0.017 0.000 1.558 215 N HN 0.145 nan 8.380 nan 0.000 0.472 216 G N 0.375 109.173 108.800 -0.002 0.000 2.553 216 G HA2 -0.223 3.737 3.960 0.000 0.000 0.242 216 G HA3 -0.223 3.737 3.960 0.000 0.000 0.242 216 G C -0.922 173.984 174.900 0.011 0.000 1.277 216 G CA -0.327 44.775 45.100 0.003 0.000 0.910 216 G HN 0.577 nan 8.290 nan 0.000 0.576 217 T N 0.184 114.751 114.554 0.021 0.000 2.900 217 T HA 0.862 5.212 4.350 0.000 0.000 0.295 217 T C -0.037 174.697 174.700 0.057 0.000 1.044 217 T CA 0.601 62.721 62.100 0.034 0.000 0.995 217 T CB 1.806 70.694 68.868 0.033 0.000 1.072 217 T HN 2.119 nan 8.240 nan 0.000 0.473 218 A N 2.134 124.997 122.820 0.071 0.000 2.520 218 A HA 0.767 5.087 4.320 0.000 0.000 0.298 218 A C -1.466 176.182 177.584 0.107 0.000 1.051 218 A CA -0.685 51.416 52.037 0.106 0.000 0.690 218 A CB 1.133 20.211 19.000 0.130 0.000 1.281 218 A HN 0.676 nan 8.150 nan 0.000 0.402 219 I N 2.761 123.407 120.570 0.125 0.000 2.337 219 I HA 0.284 4.454 4.170 0.000 0.000 0.285 219 I C -0.418 175.768 176.117 0.115 0.000 1.041 219 I CA -0.126 61.242 61.300 0.113 0.000 1.199 219 I CB 0.740 38.809 38.000 0.115 0.000 1.370 219 I HN 0.615 nan 8.210 nan 0.000 0.470 220 L N 6.694 127.983 121.223 0.109 0.000 2.272 220 L HA 0.462 4.802 4.340 0.000 0.000 0.289 220 L C -0.303 176.577 176.870 0.017 0.000 1.032 220 L CA 0.009 54.903 54.840 0.090 0.000 0.810 220 L CB 1.097 43.219 42.059 0.105 0.000 1.205 220 L HN 0.499 nan 8.230 nan 0.000 0.422 221 T N 6.208 120.623 114.554 -0.232 0.000 2.791 221 T HA 0.437 4.787 4.350 0.000 0.000 0.288 221 T C -0.158 174.397 174.700 -0.242 0.000 0.999 221 T CA -0.373 61.512 62.100 -0.358 0.000 0.952 221 T CB 0.937 69.328 68.868 -0.794 0.000 0.938 221 T HN 0.390 nan 8.240 nan 0.000 0.444 222 L N 3.584 124.785 121.223 -0.037 0.000 2.281 222 L HA 0.492 4.832 4.340 0.000 0.000 0.285 222 L C -0.195 176.693 176.870 0.030 0.000 1.074 222 L CA -0.921 53.944 54.840 0.043 0.000 0.817 222 L CB 1.009 43.124 42.059 0.092 0.000 1.168 222 L HN 0.321 nan 8.230 nan 0.000 0.434 223 V N 4.015 123.969 119.914 0.066 0.000 2.294 223 V HA 0.245 4.365 4.120 0.000 0.000 0.272 223 V C 0.256 176.389 176.094 0.065 0.000 1.027 223 V CA -0.738 61.612 62.300 0.083 0.000 0.823 223 V CB 0.763 32.671 31.823 0.142 0.000 1.030 223 V HN 0.705 nan 8.190 nan 0.000 0.457 224 N N 3.331 122.059 118.700 0.046 0.000 2.413 224 N HA 0.144 4.884 4.740 0.000 0.000 0.266 224 N C 1.254 176.781 175.510 0.028 0.000 1.238 224 N CA -0.223 52.844 53.050 0.028 0.000 0.972 224 N CB 0.782 39.281 38.487 0.021 0.000 1.210 224 N HN 0.765 nan 8.380 nan 0.000 0.547 225 N N -0.576 118.133 118.700 0.014 0.000 2.396 225 N HA -0.150 4.590 4.740 0.000 0.000 0.180 225 N C -0.062 175.459 175.510 0.018 0.000 1.028 225 N CA 0.831 53.890 53.050 0.015 0.000 0.893 225 N CB 0.027 38.514 38.487 -0.000 0.000 0.967 225 N HN 0.493 nan 8.380 nan 0.000 0.440 226 D N -0.444 119.965 120.400 0.015 0.000 2.479 226 D HA 0.033 4.673 4.640 0.000 0.000 0.216 226 D C -0.068 176.242 176.300 0.017 0.000 1.110 226 D CA 0.001 54.009 54.000 0.014 0.000 0.841 226 D CB 0.133 40.937 40.800 0.007 0.000 1.040 226 D HN 0.429 nan 8.370 nan 0.000 0.505 227 D N -1.112 119.301 120.400 0.022 0.000 2.865 227 D HA 0.318 4.958 4.640 0.000 0.000 0.343 227 D C -1.012 175.306 176.300 0.029 0.000 1.372 227 D CA -0.646 53.368 54.000 0.023 0.000 0.862 227 D CB 1.134 41.941 40.800 0.012 0.000 1.425 227 D HN -0.089 nan 8.370 nan 0.000 0.501 228 R N -0.829 119.685 120.500 0.023 0.000 2.807 228 R HA 0.600 4.940 4.340 0.000 0.000 0.276 228 R C -1.398 174.888 176.300 -0.025 0.000 0.979 228 R CA -0.792 55.318 56.100 0.017 0.000 0.928 228 R CB 1.576 31.900 30.300 0.040 0.000 1.191 228 R HN 0.396 nan 8.270 nan 0.000 0.471 229 D N 1.268 121.632 120.400 -0.060 0.000 2.602 229 D HA 0.168 4.808 4.640 0.000 0.000 0.245 229 D C -1.151 174.959 176.300 -0.317 0.000 1.325 229 D CA -0.239 53.650 54.000 -0.185 0.000 0.952 229 D CB 2.098 42.852 40.800 -0.076 0.000 1.317 229 D HN 0.542 nan 8.370 nan 0.000 0.577 230 S N 1.262 116.701 115.700 -0.434 0.000 2.503 230 S HA 0.750 5.220 4.470 0.000 0.000 0.301 230 S C -0.911 173.361 174.600 -0.546 0.000 1.087 230 S CA -0.670 57.321 58.200 -0.349 0.000 1.042 230 S CB 1.349 64.468 63.200 -0.135 0.000 1.043 230 S HN 0.273 nan 8.310 nan 0.000 0.489 231 Y N 0.865 121.160 120.300 -0.008 0.000 2.462 231 Y HA 0.512 5.062 4.550 0.000 0.000 0.346 231 Y C 0.214 176.120 175.900 0.008 0.000 0.976 231 Y CA -1.122 56.979 58.100 0.003 0.000 1.044 231 Y CB 1.509 39.964 38.460 -0.008 0.000 1.230 231 Y HN 0.727 nan 8.280 nan 0.000 0.455 232 N N 3.811 122.606 118.700 0.159 0.000 2.485 232 N HA 0.340 5.080 4.740 0.000 0.000 0.243 232 N C -1.744 173.822 175.510 0.093 0.000 0.987 232 N CA -0.075 53.035 53.050 0.100 0.000 0.940 232 N CB 0.399 38.927 38.487 0.068 0.000 1.122 232 N HN 0.714 nan 8.380 nan 0.000 0.509 233 L N 2.360 123.627 121.223 0.074 0.000 2.317 233 L HA 0.475 4.815 4.340 0.000 0.000 0.281 233 L C 0.415 177.297 176.870 0.020 0.000 1.024 233 L CA -0.708 54.152 54.840 0.033 0.000 0.810 233 L CB 1.871 43.938 42.059 0.012 0.000 1.240 233 L HN 0.336 nan 8.230 nan 0.000 0.427 234 Q N 0.526 120.326 119.800 0.001 0.000 2.495 234 Q HA 0.406 4.746 4.340 0.000 0.000 0.283 234 Q C -0.463 175.529 176.000 -0.014 0.000 1.097 234 Q CA -0.948 54.854 55.803 -0.001 0.000 0.836 234 Q CB 2.376 31.114 28.738 -0.000 0.000 1.426 234 Q HN 0.751 nan 8.270 nan 0.000 0.459 235 S N -0.612 115.085 115.700 -0.005 0.000 2.593 235 S HA 0.210 4.680 4.470 0.000 0.000 0.300 235 S C 1.024 175.632 174.600 0.013 0.000 1.267 235 S CA 0.531 58.739 58.200 0.013 0.000 1.065 235 S CB 0.132 63.354 63.200 0.037 0.000 0.807 235 S HN 1.046 nan 8.310 nan 0.000 0.499 236 G N 1.966 110.805 108.800 0.066 0.000 2.217 236 G HA2 -0.204 3.756 3.960 0.000 0.000 0.246 236 G HA3 -0.204 3.756 3.960 0.000 0.000 0.246 236 G C -0.316 174.550 174.900 -0.057 0.000 0.990 236 G CA 0.112 45.243 45.100 0.052 0.000 0.627 236 G HN 0.783 nan 8.290 nan 0.000 0.522 237 D N 1.220 121.564 120.400 -0.093 0.000 2.302 237 D HA 0.686 5.326 4.640 0.000 0.000 0.248 237 D C 0.485 176.618 176.300 -0.278 0.000 1.094 237 D CA 1.091 54.980 54.000 -0.184 0.000 0.897 237 D CB 1.502 42.228 40.800 -0.123 0.000 1.200 237 D HN 0.853 nan 8.370 nan 0.000 0.429 238 A N 1.618 124.118 122.820 -0.533 0.000 2.475 238 A HA 0.727 5.047 4.320 0.000 0.000 0.301 238 A C -1.629 175.585 177.584 -0.618 0.000 1.059 238 A CA -0.601 51.081 52.037 -0.591 0.000 0.710 238 A CB 1.476 20.013 19.000 -0.772 0.000 1.288 238 A HN 0.391 nan 8.150 nan 0.000 0.408 239 L N 0.910 121.942 121.223 -0.318 0.000 2.513 239 L HA 0.579 4.919 4.340 0.000 0.000 0.261 239 L C -0.669 176.154 176.870 -0.079 0.000 0.945 239 L CA -0.338 54.380 54.840 -0.204 0.000 0.848 239 L CB 1.922 43.802 42.059 -0.299 0.000 1.334 239 L HN 0.773 nan 8.230 nan 0.000 0.407 240 R N 3.829 124.333 120.500 0.005 0.000 2.254 240 R HA 0.626 4.966 4.340 0.000 0.000 0.318 240 R C -1.736 174.548 176.300 -0.026 0.000 1.031 240 R CA -0.349 55.770 56.100 0.032 0.000 0.905 240 R CB 1.097 31.447 30.300 0.083 0.000 1.050 240 R HN 0.539 nan 8.270 nan 0.000 0.456 241 V N 8.267 128.165 119.914 -0.026 0.000 2.326 241 V HA 0.290 4.410 4.120 0.000 0.000 0.281 241 V C -2.087 173.966 176.094 -0.067 0.000 1.015 241 V CA -2.123 60.127 62.300 -0.084 0.000 0.823 241 V CB 1.553 33.257 31.823 -0.198 0.000 1.009 241 V HN 0.719 nan 8.190 nan 0.000 0.436 242 P HA 0.106 nan 4.420 nan 0.000 0.267 242 P C 0.009 177.241 177.300 -0.113 0.000 1.201 242 P CA 0.190 63.251 63.100 -0.066 0.000 0.775 242 P CB 0.524 32.196 31.700 -0.046 0.000 0.854 243 A N 2.591 125.340 122.820 -0.119 0.000 2.520 243 A HA 0.416 4.736 4.320 0.000 0.000 0.235 243 A C 1.521 179.042 177.584 -0.105 0.000 1.065 243 A CA 0.683 52.633 52.037 -0.144 0.000 0.764 243 A CB -1.330 17.604 19.000 -0.110 0.000 1.002 243 A HN 0.890 nan 8.150 nan 0.000 0.502 244 G N 1.079 109.833 108.800 -0.077 0.000 2.148 244 G HA2 -0.193 3.767 3.960 0.000 0.000 0.254 244 G HA3 -0.193 3.767 3.960 0.000 0.000 0.254 244 G C 0.308 175.129 174.900 -0.133 0.000 0.981 244 G CA 0.581 45.606 45.100 -0.124 0.000 0.670 244 G HN 1.281 nan 8.290 nan 0.000 0.528 245 T N 1.991 116.515 114.554 -0.049 0.000 2.744 245 T HA 0.527 4.877 4.350 0.000 0.000 0.291 245 T C 0.492 175.263 174.700 0.119 0.000 0.957 245 T CA 0.208 62.309 62.100 0.001 0.000 1.002 245 T CB 1.478 70.337 68.868 -0.015 0.000 0.919 245 T HN 0.204 nan 8.240 nan 0.000 0.468 246 T N 4.832 119.445 114.554 0.098 0.000 2.851 246 T HA 0.464 4.814 4.350 0.000 0.000 0.298 246 T C -0.555 174.251 174.700 0.175 0.000 0.977 246 T CA -0.086 62.088 62.100 0.122 0.000 1.126 246 T CB -0.150 68.791 68.868 0.121 0.000 0.916 246 T HN 0.653 nan 8.240 nan 0.000 0.529 247 Y N 0.823 121.077 120.300 -0.076 0.000 2.689 247 Y HA 0.667 5.217 4.550 0.000 0.000 0.333 247 Y C -1.601 174.312 175.900 0.023 0.000 1.208 247 Y CA -2.203 55.844 58.100 -0.089 0.000 1.055 247 Y CB 0.936 39.318 38.460 -0.129 0.000 1.304 247 Y HN 0.712 nan 8.280 nan 0.000 0.455 248 Y N -0.819 119.517 120.300 0.060 0.000 2.581 248 Y HA 0.887 5.437 4.550 0.000 0.000 0.345 248 Y C -2.000 174.014 175.900 0.189 0.000 1.036 248 Y CA -1.853 56.266 58.100 0.031 0.000 1.042 248 Y CB 1.709 40.199 38.460 0.050 0.000 1.289 248 Y HN 0.544 nan 8.280 nan 0.000 0.471 249 V N 2.780 122.913 119.914 0.365 0.000 2.540 249 V HA 0.612 4.732 4.120 0.000 0.000 0.302 249 V C -0.761 175.538 176.094 0.342 0.000 1.035 249 V CA -0.853 61.645 62.300 0.330 0.000 0.873 249 V CB 1.503 33.523 31.823 0.329 0.000 0.992 249 V HN 0.746 nan 8.190 nan 0.000 0.428 250 V N 3.745 123.836 119.914 0.294 0.000 2.555 250 V HA 0.423 4.543 4.120 0.000 0.000 0.302 250 V C -0.007 176.197 176.094 0.183 0.000 1.038 250 V CA -0.688 61.750 62.300 0.229 0.000 0.887 250 V CB 1.903 33.848 31.823 0.203 0.000 0.991 250 V HN 0.958 nan 8.190 nan 0.000 0.434 251 N N 6.061 124.851 118.700 0.149 0.000 2.527 251 N HA 0.317 5.057 4.740 0.000 0.000 0.236 251 N C -1.751 173.801 175.510 0.071 0.000 0.999 251 N CA -1.670 51.442 53.050 0.104 0.000 0.935 251 N CB 1.834 40.369 38.487 0.080 0.000 1.132 251 N HN 0.407 nan 8.380 nan 0.000 0.511 252 P HA 0.004 nan 4.420 nan 0.000 0.231 252 P C -0.088 177.231 177.300 0.032 0.000 1.168 252 P CA 0.382 63.510 63.100 0.046 0.000 0.779 252 P CB 0.310 32.039 31.700 0.049 0.000 0.844 253 D N 0.127 120.546 120.400 0.031 0.000 2.382 253 D HA 0.035 4.675 4.640 0.000 0.000 0.240 253 D C 1.094 177.406 176.300 0.019 0.000 1.146 253 D CA 0.304 54.317 54.000 0.022 0.000 0.897 253 D CB 0.292 41.104 40.800 0.020 0.000 1.197 253 D HN -0.070 nan 8.370 nan 0.000 0.432 254 N N 0.745 119.454 118.700 0.016 0.000 2.424 254 N HA 0.016 4.756 4.740 0.000 0.000 0.178 254 N C -0.007 175.512 175.510 0.016 0.000 1.060 254 N CA 0.263 53.321 53.050 0.015 0.000 0.901 254 N CB 0.614 39.109 38.487 0.012 0.000 0.979 254 N HN 0.410 nan 8.380 nan 0.000 0.451 255 D N -0.398 120.011 120.400 0.014 0.000 2.399 255 D HA 0.052 4.692 4.640 0.000 0.000 0.269 255 D C -0.155 176.152 176.300 0.011 0.000 1.105 255 D CA 0.163 54.171 54.000 0.013 0.000 0.844 255 D CB 0.817 41.624 40.800 0.011 0.000 1.372 255 D HN 0.122 nan 8.370 nan 0.000 0.517 256 E N 1.784 121.990 120.200 0.010 0.000 2.227 256 E HA 0.253 4.603 4.350 0.000 0.000 0.282 256 E C -0.421 176.180 176.600 0.000 0.000 1.015 256 E CA -0.213 56.190 56.400 0.005 0.000 0.823 256 E CB 1.353 31.056 29.700 0.006 0.000 1.081 256 E HN 0.076 nan 8.360 nan 0.000 0.396 257 N N 2.167 120.862 118.700 -0.009 0.000 2.518 257 N HA 0.104 4.844 4.740 0.000 0.000 0.266 257 N C -0.679 174.806 175.510 -0.042 0.000 1.196 257 N CA -0.451 52.582 53.050 -0.028 0.000 0.947 257 N CB 0.659 39.125 38.487 -0.036 0.000 1.098 257 N HN 0.189 nan 8.380 nan 0.000 0.450 258 L N 2.113 123.293 121.223 -0.072 0.000 2.307 258 L HA 0.412 4.752 4.340 0.000 0.000 0.282 258 L C -0.317 176.472 176.870 -0.133 0.000 1.051 258 L CA -0.218 54.579 54.840 -0.072 0.000 0.804 258 L CB 0.863 42.900 42.059 -0.037 0.000 1.197 258 L HN 0.522 nan 8.230 nan 0.000 0.431 259 R N 5.866 126.315 120.500 -0.085 0.000 2.483 259 R HA 0.612 4.952 4.340 0.000 0.000 0.303 259 R C -1.645 174.627 176.300 -0.046 0.000 0.987 259 R CA -0.503 55.541 56.100 -0.092 0.000 0.881 259 R CB 1.057 31.307 30.300 -0.084 0.000 1.177 259 R HN 0.808 nan 8.270 nan 0.000 0.451 260 M N 4.861 124.478 119.600 0.027 0.000 2.528 260 M HA 0.517 4.997 4.480 0.000 0.000 0.321 260 M C -0.765 175.578 176.300 0.071 0.000 1.153 260 M CA -1.069 54.273 55.300 0.069 0.000 0.951 260 M CB 2.169 34.887 32.600 0.198 0.000 1.705 260 M HN 0.354 nan 8.290 nan 0.000 0.451 261 I N 1.514 122.111 120.570 0.045 0.000 2.498 261 I HA 0.461 4.631 4.170 0.000 0.000 0.290 261 I C -0.575 175.586 176.117 0.073 0.000 1.032 261 I CA -0.309 61.042 61.300 0.085 0.000 1.073 261 I CB 2.244 40.340 38.000 0.159 0.000 1.251 261 I HN 0.634 nan 8.210 nan 0.000 0.426 262 T N 6.417 120.937 114.554 -0.056 0.000 2.848 262 T HA 0.448 4.798 4.350 0.000 0.000 0.285 262 T C -0.569 173.935 174.700 -0.326 0.000 0.995 262 T CA -0.443 61.536 62.100 -0.201 0.000 0.970 262 T CB 2.026 70.629 68.868 -0.441 0.000 0.976 262 T HN 0.322 nan 8.240 nan 0.000 0.441 263 L N 3.838 124.858 121.223 -0.338 0.000 2.265 263 L HA 0.785 5.125 4.340 0.000 0.000 0.288 263 L C -0.156 176.624 176.870 -0.149 0.000 1.058 263 L CA -0.178 54.443 54.840 -0.364 0.000 0.809 263 L CB 0.063 41.884 42.059 -0.397 0.000 1.179 263 L HN 0.776 nan 8.230 nan 0.000 0.429 264 A N 6.186 128.935 122.820 -0.119 0.000 2.340 264 A HA 0.831 5.151 4.320 0.000 0.000 0.331 264 A C -0.685 176.859 177.584 -0.066 0.000 1.140 264 A CA -0.529 51.464 52.037 -0.074 0.000 0.801 264 A CB 0.827 19.662 19.000 -0.275 0.000 1.234 264 A HN 0.693 nan 8.150 nan 0.000 0.469 265 I N 2.438 122.948 120.570 -0.101 0.000 2.583 265 I HA 0.243 4.414 4.170 0.000 0.000 0.276 265 I C -2.630 173.384 176.117 -0.173 0.000 1.089 265 I CA -1.783 59.399 61.300 -0.196 0.000 1.103 265 I CB 1.876 39.749 38.000 -0.212 0.000 1.209 265 I HN 0.350 nan 8.210 nan 0.000 0.484 266 P HA -0.003 nan 4.420 nan 0.000 0.265 266 P C 0.838 178.112 177.300 -0.042 0.000 1.187 266 P CA 0.104 63.168 63.100 -0.059 0.000 0.766 266 P CB 1.195 32.932 31.700 0.061 0.000 0.820 267 V N 2.941 122.849 119.914 -0.009 0.000 2.492 267 V HA -0.099 4.021 4.120 0.000 0.000 0.241 267 V C 1.562 177.661 176.094 0.007 0.000 1.041 267 V CA 1.711 64.004 62.300 -0.012 0.000 1.057 267 V CB -1.018 30.797 31.823 -0.012 0.000 0.711 267 V HN 0.504 nan 8.190 nan 0.000 0.468 268 N N -0.410 118.313 118.700 0.038 0.000 2.333 268 N HA 0.049 4.789 4.740 0.000 0.000 0.178 268 N C 0.328 175.859 175.510 0.036 0.000 1.018 268 N CA 0.651 53.724 53.050 0.039 0.000 0.882 268 N CB 0.238 38.761 38.487 0.061 0.000 0.984 268 N HN 0.403 nan 8.380 nan 0.000 0.434 269 K N 0.059 120.487 120.400 0.047 0.000 2.498 269 K HA 0.358 4.678 4.320 0.000 0.000 0.254 269 K C -2.942 173.680 176.600 0.035 0.000 0.933 269 K CA -2.010 54.300 56.287 0.039 0.000 0.806 269 K CB 2.641 35.170 32.500 0.047 0.000 1.301 269 K HN -0.282 nan 8.250 nan 0.000 0.432 270 P HA 0.015 nan 4.420 nan 0.000 0.264 270 P C 0.385 177.706 177.300 0.035 0.000 1.236 270 P CA 0.795 63.900 63.100 0.008 0.000 0.811 270 P CB 0.316 32.021 31.700 0.007 0.000 0.840 271 G N 3.008 111.832 108.800 0.039 0.000 2.168 271 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 271 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 271 G C 0.043 175.038 174.900 0.157 0.000 0.997 271 G CA -0.282 44.872 45.100 0.090 0.000 0.708 271 G HN 0.553 nan 8.290 nan 0.000 0.520 272 R N -0.750 119.858 120.500 0.179 0.000 2.532 272 R HA 0.697 5.037 4.340 0.000 0.000 0.297 272 R C -0.264 176.206 176.300 0.283 0.000 0.984 272 R CA -0.581 55.625 56.100 0.176 0.000 0.884 272 R CB 1.396 31.736 30.300 0.066 0.000 1.182 272 R HN 0.532 nan 8.270 nan 0.000 0.442 273 F N -0.955 119.009 119.950 0.024 0.000 2.789 273 F HA 0.723 5.250 4.527 0.000 0.000 0.319 273 F C -1.368 174.452 175.800 0.032 0.000 1.168 273 F CA -1.174 56.855 58.000 0.048 0.000 0.934 273 F CB 1.659 40.707 39.000 0.079 0.000 1.375 273 F HN 0.175 nan 8.300 nan 0.000 0.480 274 E N 0.037 120.225 120.200 -0.020 0.000 2.393 274 E HA 0.576 4.926 4.350 0.000 0.000 0.273 274 E C -1.600 174.996 176.600 -0.006 0.000 0.918 274 E CA -1.057 55.207 56.400 -0.226 0.000 0.773 274 E CB 2.326 31.823 29.700 -0.337 0.000 1.275 274 E HN 0.639 nan 8.360 nan 0.000 0.451 275 S N 1.123 116.790 115.700 -0.056 0.000 2.462 275 S HA 0.499 4.969 4.470 0.000 0.000 0.294 275 S C -0.962 173.576 174.600 -0.103 0.000 1.144 275 S CA -0.586 57.677 58.200 0.105 0.000 1.088 275 S CB 0.126 63.502 63.200 0.293 0.000 1.009 275 S HN 0.280 nan 8.310 nan 0.000 0.484 276 F N 3.012 122.854 119.950 -0.179 0.000 2.308 276 F HA 0.437 4.964 4.527 0.000 0.000 0.370 276 F C -0.356 175.501 175.800 0.094 0.000 1.100 276 F CA -0.767 57.163 58.000 -0.116 0.000 1.108 276 F CB 0.238 38.816 39.000 -0.703 0.000 1.293 276 F HN 0.439 nan 8.300 nan 0.000 0.478 277 F N 3.638 123.783 119.950 0.325 0.000 2.411 277 F HA 0.275 4.802 4.527 0.000 0.000 0.350 277 F C 1.175 177.025 175.800 0.084 0.000 1.114 277 F CA -0.343 57.770 58.000 0.189 0.000 1.135 277 F CB 1.136 40.107 39.000 -0.049 0.000 1.120 277 F HN 0.420 nan 8.300 nan 0.000 0.495 278 L N 1.636 122.941 121.223 0.136 0.000 2.156 278 L HA -0.063 4.277 4.340 0.000 0.000 0.208 278 L C 1.463 178.289 176.870 -0.073 0.000 1.095 278 L CA 0.331 55.042 54.840 -0.214 0.000 0.770 278 L CB -0.265 41.762 42.059 -0.054 0.000 0.914 278 L HN 0.706 nan 8.230 nan 0.000 0.439 279 S N -1.359 114.376 115.700 0.058 0.000 2.580 279 S HA 0.027 4.497 4.470 0.000 0.000 0.261 279 S C 0.227 174.830 174.600 0.005 0.000 1.366 279 S CA -0.494 57.722 58.200 0.027 0.000 0.996 279 S CB 1.299 64.514 63.200 0.026 0.000 0.902 279 S HN 0.115 nan 8.310 nan 0.000 0.566 280 S N 0.937 116.635 115.700 -0.003 0.000 2.774 280 S HA 0.624 5.094 4.470 0.000 0.000 0.297 280 S C -0.368 174.216 174.600 -0.026 0.000 1.143 280 S CA -0.298 57.903 58.200 0.002 0.000 1.090 280 S CB 0.124 63.367 63.200 0.072 0.000 1.019 280 S HN 1.146 nan 8.310 nan 0.000 0.482 281 T N 1.845 116.366 114.554 -0.055 0.000 2.742 281 T HA 0.443 4.793 4.350 0.000 0.000 0.282 281 T C 0.802 175.476 174.700 -0.043 0.000 1.025 281 T CA -0.693 61.372 62.100 -0.059 0.000 1.020 281 T CB 0.945 69.749 68.868 -0.105 0.000 1.317 281 T HN 0.413 nan 8.240 nan 0.000 0.538 282 Q N -0.339 119.440 119.800 -0.034 0.000 2.297 282 Q HA 0.114 4.454 4.340 0.000 0.000 0.204 282 Q C 2.199 178.190 176.000 -0.015 0.000 0.962 282 Q CA 1.126 56.917 55.803 -0.021 0.000 0.879 282 Q CB -0.266 28.463 28.738 -0.015 0.000 0.947 282 Q HN 0.794 nan 8.270 nan 0.000 0.462 283 A N 0.579 123.391 122.820 -0.013 0.000 2.178 283 A HA 0.002 4.322 4.320 0.000 0.000 0.211 283 A C 0.316 177.936 177.584 0.060 0.000 1.157 283 A CA 0.356 52.418 52.037 0.040 0.000 0.780 283 A CB 0.277 19.348 19.000 0.118 0.000 0.828 283 A HN 0.339 nan 8.150 nan 0.000 0.476 284 Q N -0.858 118.937 119.800 -0.008 0.000 2.545 284 Q HA 0.407 4.747 4.340 0.000 0.000 0.273 284 Q C -1.166 174.813 176.000 -0.034 0.000 0.975 284 Q CA -0.847 54.953 55.803 -0.004 0.000 0.876 284 Q CB 0.126 28.880 28.738 0.026 0.000 1.472 284 Q HN 0.403 nan 8.270 nan 0.000 0.389 285 Q N 0.495 120.278 119.800 -0.028 0.000 2.227 285 Q HA 0.640 4.980 4.340 0.000 0.000 0.245 285 Q C -0.376 175.606 176.000 -0.029 0.000 0.926 285 Q CA -0.808 54.961 55.803 -0.057 0.000 0.895 285 Q CB 1.562 30.238 28.738 -0.103 0.000 1.230 285 Q HN 0.651 nan 8.270 nan 0.000 0.450 286 S N 0.467 116.134 115.700 -0.054 0.000 2.562 286 S HA -0.012 4.458 4.470 0.000 0.000 0.281 286 S C 0.474 175.067 174.600 -0.010 0.000 1.333 286 S CA -0.464 57.710 58.200 -0.044 0.000 1.052 286 S CB 0.098 63.306 63.200 0.013 0.000 0.884 286 S HN 0.670 nan 8.310 nan 0.000 0.506 287 Y N 3.478 123.865 120.300 0.146 0.000 2.639 287 Y HA 0.157 4.707 4.550 0.000 0.000 0.297 287 Y C 1.345 177.290 175.900 0.075 0.000 1.151 287 Y CA 0.425 58.597 58.100 0.120 0.000 1.335 287 Y CB -0.784 37.842 38.460 0.276 0.000 0.994 287 Y HN 0.534 nan 8.280 nan 0.000 0.548 288 L N 0.245 121.587 121.223 0.199 0.000 2.217 288 L HA -0.151 4.189 4.340 0.000 0.000 0.211 288 L C 2.162 179.246 176.870 0.357 0.000 1.107 288 L CA 1.109 56.212 54.840 0.440 0.000 0.783 288 L CB -0.513 41.861 42.059 0.525 0.000 0.919 288 L HN 0.289 nan 8.230 nan 0.000 0.442 289 Q N -0.198 119.570 119.800 -0.054 0.000 2.541 289 Q HA -0.077 4.263 4.340 0.000 0.000 0.215 289 Q C 2.040 177.989 176.000 -0.085 0.000 0.977 289 Q CA 0.739 56.342 55.803 -0.334 0.000 0.934 289 Q CB -0.086 28.248 28.738 -0.673 0.000 0.988 289 Q HN 0.574 nan 8.270 nan 0.000 0.521 290 G N -0.113 108.635 108.800 -0.088 0.000 2.572 290 G HA2 -0.028 3.932 3.960 0.000 0.000 0.216 290 G HA3 -0.028 3.932 3.960 0.000 0.000 0.216 290 G C 0.196 175.010 174.900 -0.144 0.000 1.133 290 G CA -0.190 44.810 45.100 -0.166 0.000 0.791 290 G HN 0.112 nan 8.290 nan 0.000 0.538 291 F N 1.464 121.518 119.950 0.174 0.000 2.371 291 F HA 0.399 4.926 4.527 0.000 0.000 0.329 291 F C 1.313 177.205 175.800 0.154 0.000 1.107 291 F CA -0.943 57.156 58.000 0.165 0.000 1.137 291 F CB 1.326 40.449 39.000 0.204 0.000 1.214 291 F HN -0.006 nan 8.300 nan 0.000 0.536 292 S N 1.462 117.349 115.700 0.312 0.000 2.589 292 S HA 0.155 4.625 4.470 0.000 0.000 0.265 292 S C 0.865 175.563 174.600 0.164 0.000 1.342 292 S CA -0.717 57.581 58.200 0.163 0.000 1.005 292 S CB 1.028 64.287 63.200 0.098 0.000 0.909 292 S HN 0.729 nan 8.310 nan 0.000 0.555 293 K N 1.084 121.482 120.400 -0.004 0.000 2.026 293 K HA -0.110 4.210 4.320 0.000 0.000 0.208 293 K C 1.940 178.583 176.600 0.071 0.000 1.048 293 K CA 1.548 57.782 56.287 -0.089 0.000 0.929 293 K CB -0.405 31.760 32.500 -0.559 0.000 0.713 293 K HN 0.535 nan 8.250 nan 0.000 0.439 294 N N 1.100 119.817 118.700 0.029 0.000 2.120 294 N HA -0.121 4.619 4.740 0.000 0.000 0.188 294 N C 1.801 177.349 175.510 0.064 0.000 1.024 294 N CA 1.004 54.081 53.050 0.046 0.000 0.852 294 N CB -0.145 38.355 38.487 0.021 0.000 1.003 294 N HN 0.098 nan 8.380 nan 0.000 0.424 295 I N 1.518 122.131 120.570 0.072 0.000 2.179 295 I HA -0.195 3.975 4.170 0.000 0.000 0.242 295 I C 2.302 178.442 176.117 0.039 0.000 1.088 295 I CA 0.847 62.168 61.300 0.035 0.000 1.357 295 I CB -1.080 36.949 38.000 0.048 0.000 1.051 295 I HN 0.092 nan 8.210 nan 0.000 0.409 296 L N 0.200 121.524 121.223 0.168 0.000 2.083 296 L HA -0.207 4.133 4.340 0.000 0.000 0.209 296 L C 2.519 179.538 176.870 0.248 0.000 1.083 296 L CA 1.290 56.293 54.840 0.272 0.000 0.752 296 L CB -0.533 41.820 42.059 0.491 0.000 0.899 296 L HN 0.286 nan 8.230 nan 0.000 0.433 297 E N 0.023 120.350 120.200 0.211 0.000 2.077 297 E HA -0.221 4.129 4.350 0.000 0.000 0.193 297 E C 2.310 178.965 176.600 0.091 0.000 0.989 297 E CA 1.204 57.703 56.400 0.166 0.000 0.800 297 E CB -0.132 29.654 29.700 0.144 0.000 0.746 297 E HN 0.513 nan 8.360 nan 0.000 0.452 298 A N 0.888 123.733 122.820 0.042 0.000 1.898 298 A HA -0.138 4.182 4.320 0.000 0.000 0.216 298 A C 2.353 179.902 177.584 -0.058 0.000 1.181 298 A CA 1.445 53.479 52.037 -0.005 0.000 0.620 298 A CB -0.358 18.630 19.000 -0.020 0.000 0.819 298 A HN 0.100 nan 8.150 nan 0.000 0.442 299 S N -1.151 114.474 115.700 -0.125 0.000 2.348 299 S HA -0.150 4.320 4.470 0.000 0.000 0.221 299 S C 1.604 175.997 174.600 -0.344 0.000 1.033 299 S CA 1.684 59.701 58.200 -0.305 0.000 1.010 299 S CB -0.511 62.383 63.200 -0.509 0.000 0.891 299 S HN 0.676 nan 8.310 nan 0.000 0.442 300 Y N 0.853 121.146 120.300 -0.011 0.000 2.466 300 Y HA 0.232 4.782 4.550 0.000 0.000 0.272 300 Y C 0.541 176.433 175.900 -0.013 0.000 1.169 300 Y CA -0.561 57.530 58.100 -0.015 0.000 1.285 300 Y CB -0.358 38.089 38.460 -0.023 0.000 1.078 300 Y HN 0.117 nan 8.280 nan 0.000 0.523 301 D N 0.521 120.979 120.400 0.097 0.000 2.689 301 D HA -0.174 4.466 4.640 0.000 0.000 0.237 301 D C -0.784 175.558 176.300 0.070 0.000 1.148 301 D CA 1.268 55.306 54.000 0.063 0.000 0.656 301 D CB -0.716 40.106 40.800 0.038 0.000 1.050 301 D HN 0.214 nan 8.370 nan 0.000 0.426 302 T N -0.227 114.380 114.554 0.088 0.000 2.868 302 T HA 0.344 4.694 4.350 0.000 0.000 0.306 302 T C -0.207 174.535 174.700 0.069 0.000 1.224 302 T CA -0.975 61.159 62.100 0.056 0.000 1.012 302 T CB 1.793 70.677 68.868 0.026 0.000 1.221 302 T HN -0.030 nan 8.240 nan 0.000 0.499 303 K N 0.811 121.240 120.400 0.048 0.000 2.382 303 K HA 0.208 4.528 4.320 0.000 0.000 0.275 303 K C 0.649 177.304 176.600 0.092 0.000 1.009 303 K CA -0.197 56.138 56.287 0.080 0.000 0.970 303 K CB 0.373 32.906 32.500 0.055 0.000 0.934 303 K HN 0.547 nan 8.250 nan 0.000 0.479 304 F N 2.469 122.434 119.950 0.024 0.000 2.250 304 F HA -0.203 4.324 4.527 0.000 0.000 0.301 304 F C 2.048 177.850 175.800 0.002 0.000 1.077 304 F CA 1.567 59.584 58.000 0.028 0.000 1.348 304 F CB 0.137 39.176 39.000 0.066 0.000 1.040 304 F HN 0.728 nan 8.300 nan 0.000 0.509 305 E N 0.099 120.306 120.200 0.011 0.000 2.150 305 E HA -0.261 4.089 4.350 0.000 0.000 0.193 305 E C 2.132 178.625 176.600 -0.179 0.000 0.985 305 E CA 1.276 57.633 56.400 -0.072 0.000 0.814 305 E CB -0.175 29.538 29.700 0.021 0.000 0.752 305 E HN 0.684 nan 8.360 nan 0.000 0.466 306 E N 0.260 120.362 120.200 -0.164 0.000 2.051 306 E HA -0.129 4.221 4.350 0.000 0.000 0.189 306 E C 2.163 178.582 176.600 -0.302 0.000 0.979 306 E CA 0.735 57.027 56.400 -0.181 0.000 0.803 306 E CB -0.011 29.616 29.700 -0.121 0.000 0.761 306 E HN 0.275 nan 8.360 nan 0.000 0.451 307 I N 1.870 122.209 120.570 -0.384 0.000 2.091 307 I HA -0.332 3.838 4.170 0.000 0.000 0.239 307 I C 2.655 178.288 176.117 -0.807 0.000 1.061 307 I CA 1.201 62.155 61.300 -0.577 0.000 1.317 307 I CB -0.591 37.090 38.000 -0.533 0.000 1.031 307 I HN 0.241 nan 8.210 nan 0.000 0.401 308 N N 1.378 119.533 118.700 -0.910 0.000 2.205 308 N HA -0.245 4.495 4.740 0.000 0.000 0.186 308 N C 1.775 177.075 175.510 -0.350 0.000 1.015 308 N CA 1.573 54.203 53.050 -0.700 0.000 0.862 308 N CB -0.053 38.018 38.487 -0.693 0.000 0.986 308 N HN 0.387 nan 8.380 nan 0.000 0.429 309 K N 0.068 120.281 120.400 -0.311 0.000 2.044 309 K HA -0.004 4.316 4.320 0.000 0.000 0.204 309 K C 1.872 178.365 176.600 -0.179 0.000 1.049 309 K CA 0.866 57.043 56.287 -0.183 0.000 0.945 309 K CB 0.180 32.592 32.500 -0.146 0.000 0.724 309 K HN -0.052 nan 8.250 nan 0.000 0.440 310 V N 1.362 121.131 119.914 -0.241 0.000 2.446 310 V HA -0.139 3.981 4.120 0.000 0.000 0.244 310 V C 2.136 178.093 176.094 -0.229 0.000 1.039 310 V CA 1.257 63.428 62.300 -0.214 0.000 1.045 310 V CB -0.183 31.504 31.823 -0.226 0.000 0.681 310 V HN 0.281 nan 8.190 nan 0.000 0.459 311 L N -2.056 118.947 121.223 -0.366 0.000 2.316 311 L HA 0.154 4.494 4.340 0.000 0.000 0.207 311 L C 2.233 179.071 176.870 -0.054 0.000 1.070 311 L CA 1.171 55.815 54.840 -0.325 0.000 0.820 311 L CB -0.319 41.385 42.059 -0.591 0.000 0.992 311 L HN 0.255 nan 8.230 nan 0.000 0.466 312 F N 0.115 119.992 119.950 -0.121 0.000 2.298 312 F HA 0.316 4.843 4.527 0.000 0.000 0.282 312 F C 1.806 177.564 175.800 -0.070 0.000 1.045 312 F CA 0.128 58.079 58.000 -0.081 0.000 1.280 312 F CB -0.621 38.337 39.000 -0.071 0.000 1.114 312 F HN 0.142 nan 8.300 nan 0.000 0.546 327 E N 0.576 120.780 120.200 0.007 0.000 2.150 327 E HA -0.046 4.304 4.350 0.000 0.000 0.193 327 E C 0.263 176.857 176.600 -0.010 0.000 0.985 327 E CA 1.186 57.588 56.400 0.003 0.000 0.814 327 E CB 0.524 30.233 29.700 0.015 0.000 0.752 327 E HN 0.360 nan 8.360 nan 0.000 0.466 328 S N -2.190 113.496 115.700 -0.023 0.000 2.800 328 S HA 0.177 4.647 4.470 0.000 0.000 0.293 328 S C 0.411 174.899 174.600 -0.186 0.000 1.209 328 S CA -0.148 58.007 58.200 -0.076 0.000 0.884 328 S CB 1.107 64.308 63.200 0.001 0.000 1.244 328 S HN 0.143 nan 8.310 nan 0.000 0.540 329 V N 0.438 120.118 119.914 -0.391 0.000 3.380 329 V HA 0.436 4.556 4.120 0.000 0.000 0.268 329 V C -0.022 175.953 176.094 -0.198 0.000 1.168 329 V CA 0.762 62.749 62.300 -0.521 0.000 1.156 329 V CB -0.920 30.141 31.823 -1.270 0.000 0.785 329 V HN 0.430 nan 8.190 nan 0.000 0.487 330 I N 2.247 122.795 120.570 -0.037 0.000 2.378 330 I HA 0.653 4.823 4.170 0.000 0.000 0.291 330 I C -0.182 176.005 176.117 0.117 0.000 0.992 330 I CA -0.618 60.751 61.300 0.113 0.000 1.154 330 I CB 1.604 39.764 38.000 0.266 0.000 1.315 330 I HN 0.130 nan 8.210 nan 0.000 0.448 331 V N 2.177 122.099 119.914 0.013 0.000 3.141 331 V HA 0.747 4.867 4.120 0.000 0.000 0.312 331 V C -0.470 175.393 176.094 -0.385 0.000 1.157 331 V CA -0.908 61.319 62.300 -0.121 0.000 1.041 331 V CB 1.874 33.648 31.823 -0.082 0.000 1.071 331 V HN 0.837 nan 8.190 nan 0.000 0.441 332 E N 2.272 122.098 120.200 -0.623 0.000 2.349 332 E HA 0.655 5.005 4.350 0.000 0.000 0.265 332 E C -0.809 175.636 176.600 -0.259 0.000 1.064 332 E CA -0.672 55.372 56.400 -0.593 0.000 0.886 332 E CB 2.322 31.644 29.700 -0.629 0.000 1.036 332 E HN 0.856 nan 8.360 nan 0.000 0.413 333 I N 1.873 122.337 120.570 -0.177 0.000 2.607 333 I HA 0.185 4.355 4.170 0.000 0.000 0.290 333 I C -0.402 175.673 176.117 -0.070 0.000 1.129 333 I CA -0.720 60.519 61.300 -0.101 0.000 1.042 333 I CB 2.038 39.996 38.000 -0.071 0.000 1.242 333 I HN 0.897 nan 8.210 nan 0.000 0.421 334 S N 5.830 121.497 115.700 -0.055 0.000 2.572 334 S HA 0.147 4.617 4.470 0.000 0.000 0.267 334 S C 0.798 175.383 174.600 -0.026 0.000 1.361 334 S CA -0.164 58.014 58.200 -0.037 0.000 1.009 334 S CB 1.084 64.265 63.200 -0.031 0.000 0.888 334 S HN 0.793 nan 8.310 nan 0.000 0.553 335 K N 0.784 121.174 120.400 -0.018 0.000 2.217 335 K HA -0.043 4.277 4.320 0.000 0.000 0.202 335 K C 2.131 178.725 176.600 -0.011 0.000 1.051 335 K CA 1.009 57.289 56.287 -0.010 0.000 0.952 335 K CB -0.158 32.338 32.500 -0.006 0.000 0.736 335 K HN 0.699 nan 8.250 nan 0.000 0.453 336 K N 1.665 122.057 120.400 -0.014 0.000 2.025 336 K HA -0.171 4.149 4.320 0.000 0.000 0.207 336 K C 2.008 178.597 176.600 -0.018 0.000 1.049 336 K CA 1.365 57.642 56.287 -0.015 0.000 0.933 336 K CB 0.139 32.629 32.500 -0.016 0.000 0.714 336 K HN 0.113 nan 8.250 nan 0.000 0.438 337 Q N 0.404 120.192 119.800 -0.021 0.000 2.079 337 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 337 Q C 2.192 178.184 176.000 -0.013 0.000 0.974 337 Q CA 1.468 57.258 55.803 -0.023 0.000 0.840 337 Q CB -0.060 28.658 28.738 -0.034 0.000 0.898 337 Q HN 0.370 nan 8.270 nan 0.000 0.430 338 I N 0.374 120.940 120.570 -0.007 0.000 2.208 338 I HA -0.333 3.837 4.170 0.000 0.000 0.245 338 I C 2.606 178.727 176.117 0.007 0.000 1.097 338 I CA 1.208 62.514 61.300 0.010 0.000 1.363 338 I CB -0.221 37.785 38.000 0.010 0.000 1.051 338 I HN 0.165 nan 8.210 nan 0.000 0.413 339 R N 0.936 121.433 120.500 -0.005 0.000 2.081 339 R HA -0.182 4.158 4.340 0.000 0.000 0.235 339 R C 2.117 178.400 176.300 -0.028 0.000 1.131 339 R CA 1.589 57.681 56.100 -0.013 0.000 0.960 339 R CB -0.042 30.250 30.300 -0.014 0.000 0.856 339 R HN 0.421 nan 8.270 nan 0.000 0.436 340 E N 0.034 120.217 120.200 -0.028 0.000 2.204 340 E HA -0.147 4.203 4.350 0.000 0.000 0.194 340 E C 1.739 178.315 176.600 -0.040 0.000 0.989 340 E CA 0.838 57.214 56.400 -0.041 0.000 0.824 340 E CB 0.074 29.756 29.700 -0.031 0.000 0.756 340 E HN 0.385 nan 8.360 nan 0.000 0.477 341 L N 0.343 121.563 121.223 -0.005 0.000 2.558 341 L HA 0.054 4.394 4.340 0.000 0.000 0.225 341 L C 1.662 178.550 176.870 0.030 0.000 1.128 341 L CA 0.222 55.084 54.840 0.038 0.000 0.868 341 L CB 0.265 42.381 42.059 0.096 0.000 1.006 341 L HN -0.016 nan 8.230 nan 0.000 0.454 342 S N -0.922 114.776 115.700 -0.004 0.000 2.556 342 S HA 0.102 4.572 4.470 0.000 0.000 0.216 342 S C 0.584 175.154 174.600 -0.050 0.000 0.970 342 S CA -0.064 58.133 58.200 -0.005 0.000 0.912 342 S CB 0.039 63.243 63.200 0.006 0.000 0.790 342 S HN 0.269 nan 8.310 nan 0.000 0.504 343 K N 0.901 121.220 120.400 -0.134 0.000 2.326 343 K HA 0.247 4.567 4.320 0.000 0.000 0.275 343 K C 0.033 176.482 176.600 -0.251 0.000 1.018 343 K CA -0.111 56.007 56.287 -0.282 0.000 0.962 343 K CB 0.162 32.337 32.500 -0.542 0.000 0.953 343 K HN 0.362 nan 8.250 nan 0.000 0.475 344 H N -1.437 117.626 119.070 -0.012 0.000 3.631 344 H HA -0.216 4.340 4.556 0.000 0.000 0.202 344 H C -0.153 175.141 175.328 -0.057 0.000 1.029 344 H CA 0.147 56.177 56.048 -0.030 0.000 1.208 344 H CB -1.123 28.619 29.762 -0.033 0.000 1.124 344 H HN 0.698 nan 8.280 nan 0.000 0.329 345 A N 1.853 124.698 122.820 0.042 0.000 2.492 345 A HA 0.305 4.625 4.320 0.000 0.000 0.254 345 A C 0.518 178.099 177.584 -0.004 0.000 1.091 345 A CA 0.053 52.080 52.037 -0.017 0.000 0.768 345 A CB 0.317 19.319 19.000 0.004 0.000 1.028 345 A HN 0.325 nan 8.150 nan 0.000 0.498 346 K N 1.599 121.967 120.400 -0.054 0.000 2.118 346 K HA 0.492 4.812 4.320 0.000 0.000 0.267 346 K C 0.298 176.980 176.600 0.137 0.000 0.991 346 K CA -0.164 56.142 56.287 0.032 0.000 0.916 346 K CB 1.302 33.811 32.500 0.015 0.000 1.041 346 K HN 0.851 nan 8.250 nan 0.000 0.455 347 S N -0.242 115.529 115.700 0.119 0.000 2.715 347 S HA 0.470 4.940 4.470 0.000 0.000 0.307 347 S C -0.142 174.522 174.600 0.106 0.000 1.119 347 S CA -0.962 57.307 58.200 0.116 0.000 0.937 347 S CB 1.369 64.612 63.200 0.071 0.000 1.150 347 S HN 0.578 nan 8.310 nan 0.000 0.521 348 S N 0.509 116.255 115.700 0.077 0.000 2.645 348 S HA 0.808 5.278 4.470 0.000 0.000 0.266 348 S C 0.003 174.636 174.600 0.055 0.000 1.258 348 S CA -0.070 58.172 58.200 0.069 0.000 0.990 348 S CB 0.468 63.697 63.200 0.048 0.000 0.967 348 S HN 1.855 nan 8.310 nan 0.000 0.556 349 S N -0.244 115.490 115.700 0.058 0.000 2.611 349 S HA 0.449 4.919 4.470 0.000 0.000 0.268 349 S C 0.352 174.979 174.600 0.046 0.000 1.156 349 S CA -1.017 57.209 58.200 0.043 0.000 0.817 349 S CB 1.224 64.448 63.200 0.040 0.000 1.122 349 S HN 0.832 nan 8.310 nan 0.000 0.466 350 R N 0.914 121.434 120.500 0.034 0.000 2.154 350 R HA -0.138 4.202 4.340 0.000 0.000 0.248 350 R C 2.018 178.337 176.300 0.031 0.000 1.155 350 R CA 1.992 58.111 56.100 0.032 0.000 0.979 350 R CB -0.319 29.995 30.300 0.023 0.000 0.869 350 R HN 0.722 nan 8.270 nan 0.000 0.452 351 K N -0.329 120.090 120.400 0.031 0.000 2.155 351 K HA -0.075 4.245 4.320 0.000 0.000 0.203 351 K C 1.463 178.080 176.600 0.029 0.000 1.052 351 K CA 1.617 57.919 56.287 0.025 0.000 0.948 351 K CB 0.092 32.606 32.500 0.024 0.000 0.728 351 K HN 0.327 nan 8.250 nan 0.000 0.448 352 T N -0.372 114.212 114.554 0.051 0.000 3.160 352 T HA -0.030 4.320 4.350 0.000 0.000 0.257 352 T C 1.677 176.412 174.700 0.058 0.000 1.147 352 T CA -0.017 62.123 62.100 0.067 0.000 1.064 352 T CB -0.112 68.820 68.868 0.107 0.000 0.949 352 T HN 0.097 nan 8.240 nan 0.000 0.526 353 I N 3.038 123.626 120.570 0.031 0.000 2.335 353 I HA -0.090 4.080 4.170 0.000 0.000 0.251 353 I C 1.591 177.606 176.117 -0.170 0.000 1.129 353 I CA 1.671 62.951 61.300 -0.034 0.000 1.402 353 I CB -0.742 37.251 38.000 -0.012 0.000 1.069 353 I HN 0.525 nan 8.210 nan 0.000 0.424 354 S N -0.826 114.813 115.700 -0.102 0.000 2.562 354 S HA 0.180 4.650 4.470 0.000 0.000 0.246 354 S C 0.561 175.111 174.600 -0.085 0.000 1.056 354 S CA -0.460 57.671 58.200 -0.115 0.000 1.042 354 S CB -0.279 62.879 63.200 -0.070 0.000 0.822 354 S HN 0.338 nan 8.310 nan 0.000 0.465 355 S N 0.808 116.463 115.700 -0.075 0.000 2.586 355 S HA 0.291 4.761 4.470 0.000 0.000 0.274 355 S C 1.049 175.628 174.600 -0.035 0.000 1.281 355 S CA -0.479 57.706 58.200 -0.025 0.000 1.035 355 S CB 0.785 64.001 63.200 0.027 0.000 0.962 355 S HN 0.408 nan 8.310 nan 0.000 0.512 356 E N 2.083 122.277 120.200 -0.011 0.000 2.358 356 E HA -0.033 4.317 4.350 0.000 0.000 0.195 356 E C 0.285 176.892 176.600 0.013 0.000 1.010 356 E CA 1.078 57.473 56.400 -0.007 0.000 0.856 356 E CB 0.133 29.833 29.700 -0.001 0.000 0.795 356 E HN 0.898 nan 8.360 nan 0.000 0.504 357 D N -1.752 118.666 120.400 0.030 0.000 2.410 357 D HA 0.062 4.702 4.640 0.000 0.000 0.275 357 D C 0.291 176.602 176.300 0.018 0.000 1.152 357 D CA -0.195 53.826 54.000 0.034 0.000 0.825 357 D CB -0.056 40.777 40.800 0.056 0.000 1.312 357 D HN -0.185 nan 8.370 nan 0.000 0.532 358 K N 1.656 122.090 120.400 0.056 0.000 2.126 358 K HA 0.369 4.689 4.320 0.000 0.000 0.257 358 K C -2.387 174.237 176.600 0.041 0.000 1.007 358 K CA -1.794 54.524 56.287 0.052 0.000 0.928 358 K CB 0.746 33.324 32.500 0.129 0.000 1.013 358 K HN 0.060 nan 8.250 nan 0.000 0.473 359 P HA 0.054 nan 4.420 nan 0.000 0.272 359 P C -1.079 176.295 177.300 0.123 0.000 1.223 359 P CA -0.018 63.040 63.100 -0.071 0.000 0.784 359 P CB 0.307 31.893 31.700 -0.189 0.000 0.923 360 F N -1.282 118.639 119.950 -0.048 0.000 2.588 360 F HA 0.592 5.119 4.527 0.000 0.000 0.310 360 F C -0.688 175.097 175.800 -0.024 0.000 1.082 360 F CA -1.623 56.362 58.000 -0.026 0.000 0.929 360 F CB 0.905 39.894 39.000 -0.019 0.000 1.254 360 F HN 0.118 nan 8.300 nan 0.000 0.455 361 N N 2.089 120.825 118.700 0.060 0.000 2.438 361 N HA 0.416 5.156 4.740 0.000 0.000 0.282 361 N C 0.670 176.190 175.510 0.017 0.000 1.037 361 N CA -0.695 52.335 53.050 -0.032 0.000 0.942 361 N CB 1.313 39.775 38.487 -0.041 0.000 1.136 361 N HN 0.829 nan 8.380 nan 0.000 0.481 362 L N 2.206 123.404 121.223 -0.042 0.000 2.353 362 L HA -0.066 4.274 4.340 0.000 0.000 0.220 362 L C 1.207 178.009 176.870 -0.112 0.000 1.133 362 L CA 1.014 55.842 54.840 -0.021 0.000 0.798 362 L CB -0.221 41.804 42.059 -0.056 0.000 0.922 362 L HN 0.534 nan 8.230 nan 0.000 0.445 363 R N -1.228 119.105 120.500 -0.279 0.000 2.507 363 R HA 0.101 4.441 4.340 0.000 0.000 0.298 363 R C 1.951 178.151 176.300 -0.167 0.000 0.999 363 R CA -0.007 55.775 56.100 -0.530 0.000 1.082 363 R CB 0.381 30.104 30.300 -0.960 0.000 1.246 363 R HN 0.050 nan 8.270 nan 0.000 0.553 364 S N 0.705 116.383 115.700 -0.037 0.000 2.419 364 S HA -0.063 4.407 4.470 0.000 0.000 0.235 364 S C 0.789 175.417 174.600 0.047 0.000 1.019 364 S CA 1.402 59.611 58.200 0.015 0.000 0.982 364 S CB 0.231 63.463 63.200 0.052 0.000 0.789 364 S HN 0.298 nan 8.310 nan 0.000 0.490 365 R N 0.142 120.699 120.500 0.094 0.000 2.950 365 R HA 0.391 4.731 4.340 0.000 0.000 0.253 365 R C -1.149 175.255 176.300 0.173 0.000 1.168 365 R CA -0.930 55.229 56.100 0.098 0.000 1.014 365 R CB 0.485 30.818 30.300 0.055 0.000 1.228 365 R HN 0.170 nan 8.270 nan 0.000 0.487 366 D N 3.020 123.472 120.400 0.085 0.000 2.472 366 D HA 0.026 4.666 4.640 0.000 0.000 0.237 366 D C -1.924 174.313 176.300 -0.105 0.000 1.141 366 D CA -0.444 53.575 54.000 0.032 0.000 0.875 366 D CB 0.251 41.038 40.800 -0.022 0.000 1.192 366 D HN 0.194 nan 8.370 nan 0.000 0.450 367 P HA 0.033 nan 4.420 nan 0.000 0.271 367 P C 0.891 177.896 177.300 -0.491 0.000 1.233 367 P CA -0.440 62.110 63.100 -0.917 0.000 0.789 367 P CB 1.032 31.939 31.700 -1.322 0.000 0.951 368 I N -0.361 119.876 120.570 -0.556 0.000 2.339 368 I HA -0.035 4.135 4.170 0.000 0.000 0.245 368 I C 1.086 176.940 176.117 -0.439 0.000 1.096 368 I CA 1.104 62.076 61.300 -0.546 0.000 1.408 368 I CB -1.006 36.483 38.000 -0.851 0.000 1.092 368 I HN 0.321 nan 8.210 nan 0.000 0.423 369 Y N -0.332 119.747 120.300 -0.367 0.000 2.429 369 Y HA 0.530 5.080 4.550 0.000 0.000 0.342 369 Y C 0.327 176.150 175.900 -0.129 0.000 1.004 369 Y CA -0.883 57.012 58.100 -0.342 0.000 1.075 369 Y CB 2.088 40.200 38.460 -0.579 0.000 1.214 369 Y HN -0.165 nan 8.280 nan 0.000 0.455 370 S N 2.885 118.683 115.700 0.164 0.000 2.616 370 S HA 0.361 4.831 4.470 0.000 0.000 0.276 370 S C -1.582 173.075 174.600 0.095 0.000 1.159 370 S CA -0.710 57.526 58.200 0.060 0.000 1.000 370 S CB 0.326 63.482 63.200 -0.073 0.000 1.117 370 S HN 0.963 nan 8.310 nan 0.000 0.464 371 N N 2.218 120.968 118.700 0.084 0.000 3.243 371 N HA 0.404 5.144 4.740 0.000 0.000 0.280 371 N C 0.105 175.618 175.510 0.004 0.000 1.545 371 N CA -1.044 52.042 53.050 0.060 0.000 0.854 371 N CB 0.605 39.157 38.487 0.108 0.000 1.612 371 N HN 0.295 nan 8.380 nan 0.000 0.577 372 K N -0.222 120.180 120.400 0.003 0.000 2.362 372 K HA -0.009 4.311 4.320 0.000 0.000 0.202 372 K C 1.098 177.675 176.600 -0.039 0.000 1.045 372 K CA 1.277 57.554 56.287 -0.017 0.000 0.936 372 K CB -0.326 32.170 32.500 -0.006 0.000 0.747 372 K HN 0.446 nan 8.250 nan 0.000 0.467 373 L N -1.337 119.862 121.223 -0.040 0.000 2.701 373 L HA 0.228 4.568 4.340 0.000 0.000 0.238 373 L C 0.856 177.542 176.870 -0.307 0.000 1.106 373 L CA -0.350 54.438 54.840 -0.087 0.000 0.898 373 L CB 0.928 42.998 42.059 0.018 0.000 1.188 373 L HN 0.092 nan 8.230 nan 0.000 0.508 374 G N -0.007 108.509 108.800 -0.474 0.000 2.547 374 G HA2 0.477 4.437 3.960 0.000 0.000 0.291 374 G HA3 0.477 4.437 3.960 0.000 0.000 0.291 374 G C -1.759 172.690 174.900 -0.753 0.000 1.471 374 G CA -0.501 43.945 45.100 -1.089 0.000 0.798 374 G HN -0.169 nan 8.290 nan 0.000 0.504 375 K N -0.384 119.607 120.400 -0.683 0.000 2.498 375 K HA 0.663 4.983 4.320 0.000 0.000 0.254 375 K C -1.633 174.795 176.600 -0.287 0.000 0.933 375 K CA -0.742 55.346 56.287 -0.332 0.000 0.806 375 K CB 3.082 35.427 32.500 -0.260 0.000 1.301 375 K HN 0.445 nan 8.250 nan 0.000 0.432 376 L N 3.145 124.185 121.223 -0.305 0.000 2.438 376 L HA 0.565 4.905 4.340 0.000 0.000 0.270 376 L C -1.753 174.808 176.870 -0.514 0.000 0.972 376 L CA -0.616 54.042 54.840 -0.303 0.000 0.831 376 L CB 0.849 42.785 42.059 -0.205 0.000 1.273 376 L HN 0.507 nan 8.230 nan 0.000 0.405 377 F N 2.885 122.670 119.950 -0.275 0.000 2.507 377 F HA 0.661 5.188 4.527 0.000 0.000 0.327 377 F C 0.033 175.699 175.800 -0.224 0.000 1.068 377 F CA -0.397 57.463 58.000 -0.234 0.000 0.965 377 F CB 1.923 40.803 39.000 -0.199 0.000 1.192 377 F HN 0.429 nan 8.300 nan 0.000 0.476 378 E N 2.208 122.406 120.200 -0.004 0.000 2.335 378 E HA 0.466 4.816 4.350 0.000 0.000 0.280 378 E C -2.051 174.545 176.600 -0.006 0.000 0.918 378 E CA -0.581 55.783 56.400 -0.060 0.000 0.765 378 E CB 1.849 31.408 29.700 -0.235 0.000 1.218 378 E HN 0.394 nan 8.360 nan 0.000 0.425 379 I N 3.418 124.023 120.570 0.058 0.000 2.436 379 I HA 0.330 4.500 4.170 0.000 0.000 0.289 379 I C 0.364 176.537 176.117 0.093 0.000 1.010 379 I CA -0.442 60.908 61.300 0.082 0.000 1.098 379 I CB 1.159 39.277 38.000 0.197 0.000 1.266 379 I HN 0.708 nan 8.210 nan 0.000 0.434 380 T N 2.682 117.256 114.554 0.033 0.000 2.910 380 T HA 0.553 4.903 4.350 0.000 0.000 0.287 380 T C -2.363 172.356 174.700 0.033 0.000 1.050 380 T CA -1.891 60.251 62.100 0.068 0.000 1.011 380 T CB 2.158 71.031 68.868 0.009 0.000 1.195 380 T HN 0.200 nan 8.240 nan 0.000 0.540 381 P HA 0.005 nan 4.420 nan 0.000 0.225 381 P C 1.274 178.570 177.300 -0.007 0.000 1.148 381 P CA 0.708 63.823 63.100 0.024 0.000 0.779 381 P CB 0.093 31.826 31.700 0.054 0.000 0.780 382 E N 0.140 120.337 120.200 -0.006 0.000 2.110 382 E HA -0.215 4.135 4.350 0.000 0.000 0.193 382 E C 1.286 177.865 176.600 -0.036 0.000 0.988 382 E CA 1.301 57.691 56.400 -0.017 0.000 0.804 382 E CB 0.027 29.718 29.700 -0.016 0.000 0.745 382 E HN -0.007 nan 8.360 nan 0.000 0.458 383 K N 0.097 120.464 120.400 -0.054 0.000 2.367 383 K HA 0.180 4.500 4.320 0.000 0.000 0.195 383 K C 0.078 176.604 176.600 -0.123 0.000 1.060 383 K CA -0.017 56.225 56.287 -0.074 0.000 1.022 383 K CB 0.686 33.145 32.500 -0.068 0.000 0.894 383 K HN -0.031 nan 8.250 nan 0.000 0.540 384 N N 0.237 118.841 118.700 -0.160 0.000 2.407 384 N HA 0.176 4.916 4.740 0.000 0.000 0.277 384 N C -2.478 172.931 175.510 -0.168 0.000 0.995 384 N CA -1.964 50.930 53.050 -0.261 0.000 0.903 384 N CB 1.978 40.149 38.487 -0.526 0.000 1.218 384 N HN -0.232 nan 8.380 nan 0.000 0.487 385 P HA -0.034 nan 4.420 nan 0.000 0.217 385 P C 0.893 178.163 177.300 -0.051 0.000 1.151 385 P CA 1.268 64.324 63.100 -0.072 0.000 0.828 385 P CB 0.539 32.204 31.700 -0.058 0.000 0.788 386 Q N -0.972 118.786 119.800 -0.070 0.000 2.050 386 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 386 Q C 1.865 177.882 176.000 0.029 0.000 0.980 386 Q CA 1.102 56.904 55.803 -0.002 0.000 0.840 386 Q CB -0.746 28.020 28.738 0.047 0.000 0.898 386 Q HN 0.151 nan 8.270 nan 0.000 0.424 387 L N 0.439 121.660 121.223 -0.002 0.000 2.156 387 L HA -0.104 4.236 4.340 0.000 0.000 0.208 387 L C 2.298 179.196 176.870 0.046 0.000 1.095 387 L CA 1.554 56.427 54.840 0.055 0.000 0.770 387 L CB -0.514 41.571 42.059 0.043 0.000 0.914 387 L HN 0.108 nan 8.230 nan 0.000 0.439 388 R N -0.460 120.047 120.500 0.011 0.000 2.092 388 R HA -0.180 4.160 4.340 0.000 0.000 0.231 388 R C 2.013 178.331 176.300 0.030 0.000 1.119 388 R CA 1.558 57.669 56.100 0.020 0.000 0.970 388 R CB -0.182 30.117 30.300 -0.001 0.000 0.864 388 R HN 0.328 nan 8.270 nan 0.000 0.440 389 D N 0.067 120.482 120.400 0.025 0.000 2.144 389 D HA -0.144 4.496 4.640 0.000 0.000 0.199 389 D C 1.648 177.975 176.300 0.045 0.000 0.984 389 D CA 1.165 55.182 54.000 0.028 0.000 0.834 389 D CB 0.084 40.897 40.800 0.022 0.000 0.955 389 D HN 0.333 nan 8.370 nan 0.000 0.465 390 L N -0.753 120.509 121.223 0.064 0.000 2.509 390 L HA 0.101 4.441 4.340 0.000 0.000 0.222 390 L C 0.343 177.273 176.870 0.100 0.000 1.123 390 L CA 0.239 55.134 54.840 0.092 0.000 0.856 390 L CB -0.098 42.033 42.059 0.120 0.000 0.985 390 L HN -0.018 nan 8.230 nan 0.000 0.456 391 D N 0.659 121.106 120.400 0.079 0.000 2.746 391 D HA -0.156 4.484 4.640 0.000 0.000 0.241 391 D C -0.953 175.389 176.300 0.069 0.000 1.140 391 D CA 0.290 54.335 54.000 0.075 0.000 0.707 391 D CB -0.756 40.086 40.800 0.071 0.000 1.034 391 D HN -0.043 nan 8.370 nan 0.000 0.423 392 V N 1.485 121.447 119.914 0.081 0.000 2.925 392 V HA 0.770 4.890 4.120 0.000 0.000 0.311 392 V C 0.143 176.312 176.094 0.125 0.000 1.104 392 V CA -0.928 61.398 62.300 0.044 0.000 0.954 392 V CB 2.044 33.913 31.823 0.076 0.000 1.022 392 V HN 0.231 nan 8.190 nan 0.000 0.427 393 F N 2.572 122.571 119.950 0.082 0.000 2.579 393 F HA 0.923 5.450 4.527 0.000 0.000 0.324 393 F C -1.338 174.500 175.800 0.064 0.000 1.058 393 F CA -1.112 56.929 58.000 0.068 0.000 0.944 393 F CB 1.601 40.627 39.000 0.042 0.000 1.245 393 F HN 0.242 nan 8.300 nan 0.000 0.477 394 L N 2.847 124.351 121.223 0.468 0.000 2.386 394 L HA 0.691 5.031 4.340 0.000 0.000 0.271 394 L C -0.770 176.260 176.870 0.266 0.000 0.993 394 L CA -0.718 54.264 54.840 0.236 0.000 0.819 394 L CB 2.353 44.464 42.059 0.087 0.000 1.294 394 L HN 0.983 nan 8.230 nan 0.000 0.414 395 S N 1.692 117.503 115.700 0.186 0.000 2.588 395 S HA 0.792 5.262 4.470 0.000 0.000 0.275 395 S C -1.279 173.250 174.600 -0.118 0.000 1.130 395 S CA -0.807 57.432 58.200 0.064 0.000 0.855 395 S CB 2.452 65.719 63.200 0.112 0.000 1.116 395 S HN 0.395 nan 8.310 nan 0.000 0.472 396 V N 1.367 121.113 119.914 -0.279 0.000 2.760 396 V HA 0.827 4.947 4.120 0.000 0.000 0.309 396 V C -1.558 174.235 176.094 -0.501 0.000 1.077 396 V CA -0.466 61.445 62.300 -0.647 0.000 0.910 396 V CB 1.765 32.992 31.823 -0.994 0.000 1.008 396 V HN 1.017 nan 8.190 nan 0.000 0.424 397 V N 5.096 124.538 119.914 -0.787 0.000 2.735 397 V HA 0.662 4.782 4.120 0.000 0.000 0.310 397 V C -1.152 174.577 176.094 -0.607 0.000 1.061 397 V CA -0.624 61.220 62.300 -0.759 0.000 0.913 397 V CB 2.220 33.304 31.823 -1.231 0.000 1.005 397 V HN 0.915 nan 8.190 nan 0.000 0.428 398 D N 4.269 124.419 120.400 -0.417 0.000 2.502 398 D HA 0.703 5.343 4.640 0.000 0.000 0.249 398 D C -0.664 175.412 176.300 -0.374 0.000 1.092 398 D CA -0.150 53.674 54.000 -0.295 0.000 0.839 398 D CB 2.043 42.722 40.800 -0.201 0.000 1.264 398 D HN 0.381 nan 8.370 nan 0.000 0.511 399 M N 1.584 121.046 119.600 -0.231 0.000 2.267 399 M HA 0.269 4.749 4.480 0.000 0.000 0.289 399 M C -0.181 176.057 176.300 -0.103 0.000 1.043 399 M CA -0.612 54.549 55.300 -0.231 0.000 0.928 399 M CB 2.304 34.849 32.600 -0.092 0.000 1.613 399 M HN 0.058 nan 8.290 nan 0.000 0.450 400 N N 1.486 120.120 118.700 -0.110 0.000 2.415 400 N HA 0.031 4.771 4.740 0.000 0.000 0.248 400 N C -0.224 175.282 175.510 -0.007 0.000 1.271 400 N CA -0.334 52.686 53.050 -0.049 0.000 0.913 400 N CB 0.676 39.134 38.487 -0.048 0.000 1.129 400 N HN 0.548 nan 8.380 nan 0.000 0.444 401 E N 0.921 121.124 120.200 0.007 0.000 2.415 401 E HA -0.060 4.290 4.350 0.000 0.000 0.263 401 E C 0.671 177.288 176.600 0.028 0.000 0.995 401 E CA 0.689 57.103 56.400 0.023 0.000 0.915 401 E CB 0.323 30.036 29.700 0.021 0.000 0.951 401 E HN 0.833 nan 8.360 nan 0.000 0.449 402 G N 2.597 111.422 108.800 0.041 0.000 2.159 402 G HA2 -0.248 3.712 3.960 0.000 0.000 0.256 402 G HA3 -0.248 3.712 3.960 0.000 0.000 0.256 402 G C 0.226 175.162 174.900 0.061 0.000 0.977 402 G CA 0.315 45.443 45.100 0.046 0.000 0.652 402 G HN 0.848 nan 8.290 nan 0.000 0.531 403 A N -0.643 122.221 122.820 0.072 0.000 2.295 403 A HA 0.888 5.208 4.320 0.000 0.000 0.318 403 A C -0.300 177.389 177.584 0.174 0.000 1.134 403 A CA -0.249 51.854 52.037 0.109 0.000 0.827 403 A CB 1.486 20.530 19.000 0.072 0.000 1.136 403 A HN 1.478 nan 8.150 nan 0.000 0.493 404 L N 1.637 122.999 121.223 0.233 0.000 2.356 404 L HA 0.497 4.837 4.340 0.000 0.000 0.277 404 L C -0.957 176.177 176.870 0.440 0.000 0.996 404 L CA -0.348 54.659 54.840 0.278 0.000 0.822 404 L CB 1.144 43.315 42.059 0.186 0.000 1.256 404 L HN 0.677 nan 8.230 nan 0.000 0.413 405 F N 6.465 126.598 119.950 0.306 0.000 2.439 405 F HA 0.303 4.830 4.527 0.000 0.000 0.356 405 F C 0.248 176.191 175.800 0.238 0.000 1.161 405 F CA -1.022 57.157 58.000 0.298 0.000 1.151 405 F CB 0.350 39.588 39.000 0.397 0.000 1.222 405 F HN 0.443 nan 8.300 nan 0.000 0.558 406 L N 7.153 128.587 121.223 0.352 0.000 2.581 406 L HA -0.090 4.250 4.340 0.000 0.000 0.299 406 L C -1.978 175.055 176.870 0.271 0.000 1.261 406 L CA -1.257 53.732 54.840 0.248 0.000 0.866 406 L CB -0.237 41.923 42.059 0.168 0.000 1.113 406 L HN 0.448 nan 8.230 nan 0.000 0.514 407 P HA -0.018 nan 4.420 nan 0.000 0.261 407 P C -0.942 176.387 177.300 0.048 0.000 1.183 407 P CA 0.763 63.913 63.100 0.084 0.000 0.761 407 P CB 0.272 32.014 31.700 0.071 0.000 0.785 408 H N 1.519 120.416 119.070 -0.289 0.000 2.932 408 H HA 0.559 5.115 4.556 0.000 0.000 0.307 408 H C -1.526 173.642 175.328 -0.267 0.000 1.391 408 H CA -0.961 54.758 56.048 -0.547 0.000 1.130 408 H CB 0.543 29.451 29.762 -1.422 0.000 1.836 408 H HN 0.310 nan 8.280 nan 0.000 0.522 409 F N -0.349 119.378 119.950 -0.371 0.000 2.626 409 F HA 0.535 5.062 4.527 0.000 0.000 0.311 409 F C -1.145 174.594 175.800 -0.102 0.000 1.088 409 F CA -1.180 56.658 58.000 -0.270 0.000 0.949 409 F CB 1.502 40.419 39.000 -0.137 0.000 1.322 409 F HN 0.330 nan 8.300 nan 0.000 0.461 410 N N 1.448 120.253 118.700 0.174 0.000 2.419 410 N HA 0.113 4.853 4.740 0.000 0.000 0.264 410 N C 0.865 176.539 175.510 0.273 0.000 1.031 410 N CA 0.384 53.530 53.050 0.160 0.000 0.951 410 N CB 1.940 40.536 38.487 0.183 0.000 1.101 410 N HN 0.911 nan 8.380 nan 0.000 0.488 411 S N 2.995 118.824 115.700 0.215 0.000 2.370 411 S HA -0.206 4.264 4.470 0.000 0.000 0.226 411 S C 1.129 175.840 174.600 0.184 0.000 1.033 411 S CA 1.229 59.587 58.200 0.263 0.000 1.011 411 S CB -0.046 63.255 63.200 0.169 0.000 0.852 411 S HN 0.797 nan 8.310 nan 0.000 0.457 412 K N -0.267 120.220 120.400 0.144 0.000 2.558 412 K HA 0.577 4.897 4.320 0.000 0.000 0.215 412 K C 0.212 176.866 176.600 0.089 0.000 1.298 412 K CA 0.147 56.497 56.287 0.106 0.000 1.008 412 K CB 0.536 33.090 32.500 0.090 0.000 1.073 412 K HN 0.311 nan 8.250 nan 0.000 0.606 413 A N 2.028 124.922 122.820 0.123 0.000 2.309 413 A HA 0.572 4.892 4.320 0.000 0.000 0.298 413 A C -0.314 177.283 177.584 0.022 0.000 1.165 413 A CA -0.709 51.383 52.037 0.093 0.000 0.821 413 A CB 0.123 19.269 19.000 0.244 0.000 1.102 413 A HN 0.334 nan 8.150 nan 0.000 0.500 414 I N 3.027 123.550 120.570 -0.079 0.000 2.297 414 I HA 0.223 4.393 4.170 0.000 0.000 0.291 414 I C -0.601 175.415 176.117 -0.169 0.000 1.033 414 I CA -0.411 60.804 61.300 -0.142 0.000 1.253 414 I CB 1.292 39.169 38.000 -0.205 0.000 1.396 414 I HN 0.253 nan 8.210 nan 0.000 0.476 415 V N 7.674 127.537 119.914 -0.086 0.000 2.394 415 V HA 0.250 4.370 4.120 0.000 0.000 0.282 415 V C 0.162 176.260 176.094 0.007 0.000 1.031 415 V CA -0.631 61.654 62.300 -0.025 0.000 0.881 415 V CB 1.784 33.696 31.823 0.149 0.000 0.982 415 V HN 0.374 nan 8.190 nan 0.000 0.451 416 V N 7.049 126.976 119.914 0.022 0.000 2.333 416 V HA 0.388 4.508 4.120 0.000 0.000 0.274 416 V C 0.050 176.316 176.094 0.287 0.000 1.028 416 V CA -0.366 61.990 62.300 0.094 0.000 0.851 416 V CB 1.045 32.870 31.823 0.004 0.000 1.000 416 V HN 0.602 nan 8.190 nan 0.000 0.456 417 L N 5.228 126.645 121.223 0.323 0.000 2.334 417 L HA 0.676 5.016 4.340 0.000 0.000 0.277 417 L C -0.235 176.876 176.870 0.402 0.000 1.075 417 L CA -0.578 54.495 54.840 0.389 0.000 0.804 417 L CB 1.793 44.036 42.059 0.308 0.000 1.174 417 L HN 0.458 nan 8.230 nan 0.000 0.438 418 V N 5.042 125.226 119.914 0.450 0.000 2.482 418 V HA 0.389 4.509 4.120 0.000 0.000 0.295 418 V C -0.219 176.125 176.094 0.417 0.000 1.026 418 V CA -0.573 61.971 62.300 0.407 0.000 0.856 418 V CB 1.672 33.730 31.823 0.392 0.000 1.001 418 V HN 0.436 nan 8.190 nan 0.000 0.424 419 I N 6.158 126.931 120.570 0.338 0.000 2.452 419 I HA 0.190 4.361 4.170 0.000 0.000 0.287 419 I C 1.334 177.613 176.117 0.269 0.000 1.079 419 I CA 0.650 62.140 61.300 0.315 0.000 1.387 419 I CB 0.333 38.471 38.000 0.230 0.000 1.404 419 I HN 0.821 nan 8.210 nan 0.000 0.522 420 N N 4.800 123.684 118.700 0.307 0.000 2.349 420 N HA 0.008 4.748 4.740 0.000 0.000 0.180 420 N C 0.368 175.976 175.510 0.163 0.000 1.024 420 N CA 0.320 53.504 53.050 0.224 0.000 0.869 420 N CB 1.006 39.681 38.487 0.313 0.000 1.022 420 N HN 0.738 nan 8.380 nan 0.000 0.433 421 E N -0.609 119.697 120.200 0.177 0.000 2.331 421 E HA 0.447 4.797 4.350 0.000 0.000 0.275 421 E C -0.813 175.865 176.600 0.129 0.000 0.895 421 E CA -0.257 56.219 56.400 0.126 0.000 0.753 421 E CB 1.995 31.756 29.700 0.101 0.000 1.216 421 E HN 0.365 nan 8.360 nan 0.000 0.434 422 G N 2.643 111.504 108.800 0.101 0.000 2.660 422 G HA2 -0.139 3.821 3.960 0.000 0.000 0.247 422 G HA3 -0.139 3.821 3.960 0.000 0.000 0.247 422 G C -1.029 173.930 174.900 0.099 0.000 1.328 422 G CA -0.253 44.904 45.100 0.095 0.000 0.884 422 G HN 0.587 nan 8.290 nan 0.000 0.531 423 E N -0.979 119.273 120.200 0.086 0.000 2.383 423 E HA 0.734 5.084 4.350 0.000 0.000 0.275 423 E C -0.016 176.621 176.600 0.062 0.000 0.918 423 E CA -0.282 56.163 56.400 0.076 0.000 0.764 423 E CB 2.148 31.888 29.700 0.066 0.000 1.252 423 E HN 1.596 nan 8.360 nan 0.000 0.449 424 A N 2.092 124.933 122.820 0.037 0.000 2.606 424 A HA 0.636 4.956 4.320 0.000 0.000 0.293 424 A C -1.505 176.064 177.584 -0.025 0.000 1.082 424 A CA -0.923 51.122 52.037 0.014 0.000 0.685 424 A CB 1.408 20.408 19.000 -0.001 0.000 1.284 424 A HN 0.501 nan 8.150 nan 0.000 0.408 425 N N 0.582 119.268 118.700 -0.023 0.000 2.399 425 N HA 0.576 5.316 4.740 0.000 0.000 0.295 425 N C -1.288 174.167 175.510 -0.093 0.000 1.048 425 N CA -0.102 52.920 53.050 -0.047 0.000 0.886 425 N CB 2.033 40.514 38.487 -0.009 0.000 1.185 425 N HN 0.697 nan 8.380 nan 0.000 0.487 426 I N 0.449 120.914 120.570 -0.175 0.000 2.545 426 I HA 0.307 4.477 4.170 0.000 0.000 0.292 426 I C -0.797 175.207 176.117 -0.189 0.000 1.040 426 I CA -0.612 60.529 61.300 -0.266 0.000 1.068 426 I CB 1.692 39.325 38.000 -0.613 0.000 1.251 426 I HN 0.333 nan 8.210 nan 0.000 0.424 427 E N 6.574 126.707 120.200 -0.111 0.000 2.187 427 E HA 0.488 4.838 4.350 0.000 0.000 0.268 427 E C -1.605 175.005 176.600 0.016 0.000 0.896 427 E CA -0.763 55.630 56.400 -0.012 0.000 0.766 427 E CB 2.816 32.522 29.700 0.009 0.000 1.142 427 E HN 0.363 nan 8.360 nan 0.000 0.408 428 L N 3.120 124.431 121.223 0.147 0.000 2.362 428 L HA 0.507 4.847 4.340 0.000 0.000 0.271 428 L C -1.547 175.493 176.870 0.284 0.000 1.002 428 L CA -0.841 54.128 54.840 0.214 0.000 0.818 428 L CB 2.065 44.316 42.059 0.321 0.000 1.298 428 L HN 0.313 nan 8.230 nan 0.000 0.420 429 V N 4.393 124.427 119.914 0.200 0.000 2.407 429 V HA 0.818 4.938 4.120 0.000 0.000 0.291 429 V C 0.484 176.590 176.094 0.021 0.000 1.018 429 V CA -0.134 62.237 62.300 0.119 0.000 0.842 429 V CB 0.894 32.719 31.823 0.003 0.000 0.996 429 V HN 0.921 nan 8.190 nan 0.000 0.426 430 G N 4.295 113.166 108.800 0.119 0.000 2.753 430 G HA2 0.787 4.747 3.960 0.000 0.000 0.285 430 G HA3 0.787 4.747 3.960 0.000 0.000 0.285 430 G C -0.785 174.042 174.900 -0.122 0.000 1.344 430 G CA -0.592 44.466 45.100 -0.069 0.000 1.050 430 G HN 0.390 nan 8.290 nan 0.000 0.532 445 L N 2.686 123.899 121.223 -0.016 0.000 2.562 445 L HA 0.154 4.494 4.340 0.000 0.000 0.271 445 L C 0.228 177.084 176.870 -0.023 0.000 1.167 445 L CA 0.519 55.347 54.840 -0.020 0.000 0.917 445 L CB 0.240 42.285 42.059 -0.024 0.000 1.187 445 L HN 0.380 nan 8.230 nan 0.000 0.482 446 E N 3.483 123.669 120.200 -0.024 0.000 2.250 446 E HA 0.362 4.712 4.350 0.000 0.000 0.269 446 E C -0.623 175.954 176.600 -0.039 0.000 1.018 446 E CA -0.809 55.574 56.400 -0.028 0.000 0.873 446 E CB 2.167 31.851 29.700 -0.027 0.000 1.134 446 E HN 0.510 nan 8.360 nan 0.000 0.403 447 V N -0.103 119.784 119.914 -0.045 0.000 2.904 447 V HA 0.540 4.660 4.120 0.000 0.000 0.305 447 V C -0.169 175.879 176.094 -0.076 0.000 1.067 447 V CA -0.845 61.419 62.300 -0.059 0.000 1.044 447 V CB 1.356 33.145 31.823 -0.056 0.000 1.050 447 V HN 0.527 nan 8.190 nan 0.000 0.475 448 R N 1.993 122.435 120.500 -0.097 0.000 2.295 448 R HA 0.480 4.820 4.340 0.000 0.000 0.324 448 R C -0.525 175.608 176.300 -0.279 0.000 0.968 448 R CA -0.378 55.597 56.100 -0.209 0.000 0.837 448 R CB 0.912 31.071 30.300 -0.235 0.000 1.133 448 R HN 0.872 nan 8.270 nan 0.000 0.450 449 K N 4.530 124.766 120.400 -0.272 0.000 2.253 449 K HA 0.232 4.552 4.320 0.000 0.000 0.277 449 K C -1.001 175.471 176.600 -0.212 0.000 1.053 449 K CA -0.291 55.902 56.287 -0.156 0.000 0.892 449 K CB 1.112 33.571 32.500 -0.067 0.000 1.102 449 K HN 0.479 nan 8.250 nan 0.000 0.469 450 Y N 2.552 122.945 120.300 0.154 0.000 2.342 450 Y HA 0.315 4.865 4.550 0.000 0.000 0.338 450 Y C 0.333 176.343 175.900 0.183 0.000 0.965 450 Y CA -0.943 57.293 58.100 0.227 0.000 1.159 450 Y CB 1.057 39.747 38.460 0.383 0.000 1.157 450 Y HN 0.250 nan 8.280 nan 0.000 0.486 451 R N 2.406 123.072 120.500 0.276 0.000 2.740 451 R HA 0.929 5.269 4.340 0.000 0.000 0.282 451 R C -1.122 175.276 176.300 0.163 0.000 0.969 451 R CA -1.288 54.910 56.100 0.162 0.000 0.918 451 R CB 2.051 32.407 30.300 0.094 0.000 1.175 451 R HN 0.736 nan 8.270 nan 0.000 0.464 452 A N 1.314 124.168 122.820 0.056 0.000 2.594 452 A HA 0.417 4.737 4.320 0.000 0.000 0.296 452 A C -1.429 176.098 177.584 -0.096 0.000 1.056 452 A CA -0.790 51.242 52.037 -0.010 0.000 0.693 452 A CB 1.522 20.477 19.000 -0.075 0.000 1.278 452 A HN 0.649 nan 8.150 nan 0.000 0.408 453 E N 1.395 121.566 120.200 -0.048 0.000 2.133 453 E HA 0.544 4.894 4.350 0.000 0.000 0.274 453 E C -1.000 175.595 176.600 -0.008 0.000 0.930 453 E CA -0.423 55.969 56.400 -0.013 0.000 0.770 453 E CB 1.594 31.323 29.700 0.050 0.000 1.104 453 E HN 0.540 nan 8.360 nan 0.000 0.403 454 L N 1.897 123.109 121.223 -0.019 0.000 2.322 454 L HA 0.497 4.837 4.340 0.000 0.000 0.279 454 L C 0.092 177.030 176.870 0.112 0.000 1.036 454 L CA -0.569 54.307 54.840 0.061 0.000 0.807 454 L CB 1.530 43.596 42.059 0.012 0.000 1.226 454 L HN 0.468 nan 8.230 nan 0.000 0.433 455 S N -0.108 115.693 115.700 0.169 0.000 2.671 455 S HA 0.263 4.733 4.470 0.000 0.000 0.299 455 S C -0.737 173.947 174.600 0.141 0.000 1.116 455 S CA -0.836 57.446 58.200 0.137 0.000 0.912 455 S CB 1.924 65.201 63.200 0.129 0.000 1.130 455 S HN 0.611 nan 8.310 nan 0.000 0.501 456 E N 0.492 120.758 120.200 0.110 0.000 2.529 456 E HA -0.046 4.304 4.350 0.000 0.000 0.259 456 E C -0.158 176.493 176.600 0.086 0.000 0.966 456 E CA 0.684 57.145 56.400 0.101 0.000 0.937 456 E CB -0.018 29.725 29.700 0.071 0.000 0.923 456 E HN 0.603 nan 8.360 nan 0.000 0.468 457 Q N 0.711 120.570 119.800 0.098 0.000 2.360 457 Q HA -0.207 4.133 4.340 0.000 0.000 0.192 457 Q C -0.654 175.429 176.000 0.138 0.000 0.615 457 Q CA 1.146 56.980 55.803 0.052 0.000 1.355 457 Q CB -1.008 27.677 28.738 -0.087 0.000 1.324 457 Q HN 0.659 nan 8.270 nan 0.000 0.885 458 D N 0.084 120.622 120.400 0.229 0.000 2.361 458 D HA 0.448 5.088 4.640 0.000 0.000 0.239 458 D C 0.162 176.720 176.300 0.429 0.000 1.200 458 D CA 0.333 54.553 54.000 0.367 0.000 0.915 458 D CB 0.550 41.603 40.800 0.422 0.000 1.170 458 D HN 0.130 nan 8.370 nan 0.000 0.444 459 I N 0.814 121.702 120.570 0.529 0.000 2.582 459 I HA 0.367 4.537 4.170 0.000 0.000 0.292 459 I C -1.160 175.327 176.117 0.617 0.000 1.066 459 I CA -0.884 60.709 61.300 0.488 0.000 1.053 459 I CB 1.856 40.066 38.000 0.349 0.000 1.241 459 I HN 0.138 nan 8.210 nan 0.000 0.421 460 F N 6.082 126.249 119.950 0.361 0.000 2.561 460 F HA 0.618 5.145 4.527 0.000 0.000 0.313 460 F C -1.101 174.850 175.800 0.252 0.000 1.126 460 F CA -0.604 57.600 58.000 0.340 0.000 0.918 460 F CB 1.637 40.744 39.000 0.178 0.000 1.199 460 F HN 0.003 nan 8.300 nan 0.000 0.444 461 V N 7.033 126.865 119.914 -0.136 0.000 2.394 461 V HA 0.399 4.519 4.120 0.000 0.000 0.282 461 V C -0.048 175.940 176.094 -0.178 0.000 1.031 461 V CA -0.585 61.676 62.300 -0.065 0.000 0.881 461 V CB 1.557 33.369 31.823 -0.018 0.000 0.982 461 V HN 0.549 nan 8.190 nan 0.000 0.451 462 I N 7.168 127.706 120.570 -0.054 0.000 2.388 462 I HA 0.332 4.502 4.170 0.000 0.000 0.281 462 I C -2.402 173.558 176.117 -0.261 0.000 1.046 462 I CA -1.909 59.324 61.300 -0.112 0.000 1.187 462 I CB 1.537 39.571 38.000 0.056 0.000 1.351 462 I HN 0.414 nan 8.210 nan 0.000 0.472 463 P HA 0.030 nan 4.420 nan 0.000 0.267 463 P C -0.159 176.959 177.300 -0.302 0.000 1.200 463 P CA -0.204 62.553 63.100 -0.572 0.000 0.772 463 P CB 0.619 31.606 31.700 -1.188 0.000 0.855 464 A N 2.698 125.441 122.820 -0.128 0.000 2.511 464 A HA 0.424 4.744 4.320 0.000 0.000 0.242 464 A C 1.569 179.237 177.584 0.140 0.000 1.069 464 A CA 0.799 52.856 52.037 0.033 0.000 0.763 464 A CB -1.371 17.653 19.000 0.040 0.000 1.001 464 A HN 0.869 nan 8.150 nan 0.000 0.498 465 G N 0.533 109.443 108.800 0.182 0.000 2.225 465 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 465 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 465 G C -0.029 174.859 174.900 -0.019 0.000 0.988 465 G CA 0.496 45.627 45.100 0.051 0.000 0.625 465 G HN 0.792 nan 8.290 nan 0.000 0.527 466 Y N 2.033 122.258 120.300 -0.125 0.000 2.404 466 Y HA 0.477 5.027 4.550 0.000 0.000 0.344 466 Y C -1.791 174.055 175.900 -0.091 0.000 0.995 466 Y CA -2.702 55.319 58.100 -0.133 0.000 1.201 466 Y CB 0.713 39.076 38.460 -0.162 0.000 1.151 466 Y HN 0.013 nan 8.280 nan 0.000 0.517 467 P HA 0.052 nan 4.420 nan 0.000 0.266 467 P C -0.716 176.558 177.300 -0.045 0.000 1.195 467 P CA 0.221 63.327 63.100 0.010 0.000 0.768 467 P CB 0.967 32.667 31.700 0.001 0.000 0.838 468 V N 3.899 123.702 119.914 -0.185 0.000 3.147 468 V HA 0.679 4.799 4.120 0.000 0.000 0.306 468 V C -1.456 174.514 176.094 -0.206 0.000 1.209 468 V CA -0.848 61.341 62.300 -0.186 0.000 1.023 468 V CB 2.699 34.393 31.823 -0.215 0.000 1.059 468 V HN 0.300 nan 8.190 nan 0.000 0.435 469 V N 4.983 124.839 119.914 -0.096 0.000 2.851 469 V HA 0.744 4.864 4.120 0.000 0.000 0.307 469 V C -1.466 174.644 176.094 0.027 0.000 1.129 469 V CA -0.220 62.077 62.300 -0.004 0.000 0.932 469 V CB 2.346 34.186 31.823 0.029 0.000 1.024 469 V HN 0.770 nan 8.190 nan 0.000 0.426 470 V N 5.576 125.588 119.914 0.163 0.000 2.444 470 V HA 0.534 4.654 4.120 0.000 0.000 0.294 470 V C -0.411 175.806 176.094 0.206 0.000 1.022 470 V CA -0.661 61.730 62.300 0.152 0.000 0.850 470 V CB 1.768 33.732 31.823 0.235 0.000 0.992 470 V HN 0.888 nan 8.190 nan 0.000 0.426 471 N N 4.004 122.769 118.700 0.108 0.000 2.511 471 N HA 0.515 5.255 4.740 0.000 0.000 0.249 471 N C -0.147 175.418 175.510 0.092 0.000 0.971 471 N CA -0.293 52.824 53.050 0.112 0.000 0.938 471 N CB 1.691 40.222 38.487 0.074 0.000 1.131 471 N HN 0.828 nan 8.380 nan 0.000 0.505 472 A N 3.108 125.998 122.820 0.117 0.000 2.438 472 A HA 0.199 4.519 4.320 0.000 0.000 0.280 472 A C 1.153 178.778 177.584 0.069 0.000 1.160 472 A CA -0.097 51.998 52.037 0.096 0.000 0.821 472 A CB -0.217 18.845 19.000 0.103 0.000 1.101 472 A HN 0.763 nan 8.150 nan 0.000 0.515 473 T N 1.407 115.996 114.554 0.058 0.000 3.023 473 T HA 0.071 4.421 4.350 0.000 0.000 0.266 473 T C 0.925 175.652 174.700 0.045 0.000 1.093 473 T CA 1.497 63.626 62.100 0.048 0.000 1.129 473 T CB -0.243 68.651 68.868 0.043 0.000 0.899 473 T HN 1.040 nan 8.240 nan 0.000 0.491 474 S N -0.115 115.615 115.700 0.050 0.000 2.656 474 S HA 0.427 4.897 4.470 0.000 0.000 0.273 474 S C -1.929 172.699 174.600 0.047 0.000 1.168 474 S CA -1.158 57.068 58.200 0.044 0.000 0.817 474 S CB 1.145 64.371 63.200 0.044 0.000 1.146 474 S HN -0.077 nan 8.310 nan 0.000 0.475 475 D N 1.052 121.473 120.400 0.035 0.000 2.570 475 D HA 0.275 4.915 4.640 0.000 0.000 0.243 475 D C -0.527 175.803 176.300 0.051 0.000 1.171 475 D CA 0.594 54.610 54.000 0.028 0.000 0.879 475 D CB -0.094 40.715 40.800 0.016 0.000 1.143 475 D HN 0.494 nan 8.370 nan 0.000 0.511 476 L N 3.318 124.578 121.223 0.061 0.000 2.334 476 L HA 0.526 4.866 4.340 0.000 0.000 0.276 476 L C -0.797 176.138 176.870 0.108 0.000 1.014 476 L CA -0.606 54.307 54.840 0.123 0.000 0.815 476 L CB 1.755 43.926 42.059 0.187 0.000 1.268 476 L HN 0.251 nan 8.230 nan 0.000 0.428 477 N N 3.711 122.508 118.700 0.163 0.000 2.454 477 N HA 0.637 5.377 4.740 0.000 0.000 0.291 477 N C -1.657 174.003 175.510 0.250 0.000 1.079 477 N CA -0.473 52.624 53.050 0.078 0.000 0.893 477 N CB 1.036 39.556 38.487 0.054 0.000 1.512 477 N HN 0.457 nan 8.380 nan 0.000 0.497 478 F N 1.175 121.174 119.950 0.082 0.000 2.613 478 F HA 0.747 5.274 4.527 0.000 0.000 0.314 478 F C -1.526 174.361 175.800 0.145 0.000 1.075 478 F CA -1.186 56.942 58.000 0.213 0.000 0.945 478 F CB 1.089 40.213 39.000 0.207 0.000 1.310 478 F HN 0.149 nan 8.300 nan 0.000 0.467 479 F N 0.901 121.013 119.950 0.270 0.000 2.556 479 F HA 0.868 5.395 4.527 0.000 0.000 0.327 479 F C -0.039 175.921 175.800 0.265 0.000 1.059 479 F CA -1.097 56.975 58.000 0.120 0.000 0.953 479 F CB 2.323 41.331 39.000 0.012 0.000 1.227 479 F HN 0.883 nan 8.300 nan 0.000 0.478 480 A N 1.592 124.601 122.820 0.315 0.000 2.455 480 A HA 0.769 5.089 4.320 0.000 0.000 0.300 480 A C -1.921 175.700 177.584 0.061 0.000 1.040 480 A CA -0.493 51.733 52.037 0.315 0.000 0.697 480 A CB 0.722 19.985 19.000 0.437 0.000 1.265 480 A HN 0.535 nan 8.150 nan 0.000 0.407 481 F N 1.205 121.183 119.950 0.047 0.000 2.427 481 F HA 0.582 5.109 4.527 0.000 0.000 0.346 481 F C 1.035 176.571 175.800 -0.440 0.000 1.120 481 F CA -0.293 57.623 58.000 -0.139 0.000 1.033 481 F CB 2.386 41.322 39.000 -0.105 0.000 1.126 481 F HN 0.666 nan 8.300 nan 0.000 0.462 482 G N 4.535 112.835 108.800 -0.834 0.000 2.415 482 G HA2 0.594 4.554 3.960 0.000 0.000 0.317 482 G HA3 0.594 4.554 3.960 0.000 0.000 0.317 482 G C -0.813 173.687 174.900 -0.667 0.000 1.152 482 G CA -0.366 43.966 45.100 -1.281 0.000 0.956 482 G HN 0.419 nan 8.290 nan 0.000 0.458 483 I N 1.690 122.004 120.570 -0.427 0.000 2.532 483 I HA 0.245 4.415 4.170 0.000 0.000 0.292 483 I C 1.261 177.279 176.117 -0.164 0.000 1.014 483 I CA -0.136 60.967 61.300 -0.328 0.000 1.340 483 I CB 1.258 38.953 38.000 -0.508 0.000 1.422 483 I HN 0.754 nan 8.210 nan 0.000 0.528 484 N N 3.406 122.066 118.700 -0.066 0.000 2.740 484 N HA -0.240 4.500 4.740 0.000 0.000 0.248 484 N C 0.814 176.352 175.510 0.046 0.000 1.062 484 N CA 0.486 53.540 53.050 0.006 0.000 0.704 484 N CB -0.150 38.337 38.487 0.000 0.000 0.968 484 N HN 0.810 nan 8.380 nan 0.000 0.547 485 A N 0.381 123.241 122.820 0.067 0.000 1.968 485 A HA -0.086 4.234 4.320 0.000 0.000 0.217 485 A C 0.901 178.596 177.584 0.186 0.000 1.169 485 A CA 0.822 52.976 52.037 0.195 0.000 0.638 485 A CB -0.114 19.039 19.000 0.255 0.000 0.812 485 A HN 0.654 nan 8.150 nan 0.000 0.446 486 E N 0.592 120.862 120.200 0.117 0.000 2.694 486 E HA -0.087 4.263 4.350 0.000 0.000 0.250 486 E C -0.356 176.291 176.600 0.078 0.000 0.963 486 E CA 0.592 57.045 56.400 0.087 0.000 0.949 486 E CB -0.385 29.352 29.700 0.062 0.000 0.911 486 E HN 0.562 nan 8.360 nan 0.000 0.500 487 N N 2.266 121.004 118.700 0.062 0.000 2.741 487 N HA -0.273 4.467 4.740 0.000 0.000 0.251 487 N C -0.196 175.347 175.510 0.055 0.000 1.112 487 N CA 0.480 53.557 53.050 0.046 0.000 0.750 487 N CB -0.963 37.549 38.487 0.041 0.000 1.119 487 N HN 0.604 nan 8.380 nan 0.000 0.561 488 N N 1.222 119.969 118.700 0.079 0.000 2.416 488 N HA 0.057 4.797 4.740 0.000 0.000 0.246 488 N C -0.385 175.146 175.510 0.034 0.000 1.260 488 N CA 0.784 53.889 53.050 0.092 0.000 0.897 488 N CB 0.674 39.269 38.487 0.180 0.000 1.110 488 N HN 0.238 nan 8.380 nan 0.000 0.439 489 Q N 1.135 120.956 119.800 0.035 0.000 2.359 489 Q HA 0.361 4.701 4.340 0.000 0.000 0.274 489 Q C -1.182 174.791 176.000 -0.045 0.000 1.074 489 Q CA -0.607 55.194 55.803 -0.003 0.000 0.810 489 Q CB 1.969 30.709 28.738 0.002 0.000 1.342 489 Q HN 0.488 nan 8.270 nan 0.000 0.427 490 R N 2.266 122.733 120.500 -0.054 0.000 2.215 490 R HA 0.370 4.710 4.340 0.000 0.000 0.336 490 R C -0.975 175.168 176.300 -0.262 0.000 0.996 490 R CA -0.220 55.790 56.100 -0.150 0.000 0.847 490 R CB 0.643 30.920 30.300 -0.038 0.000 1.127 490 R HN 0.580 nan 8.270 nan 0.000 0.465 491 N N 3.305 121.663 118.700 -0.570 0.000 2.469 491 N HA 0.226 4.966 4.740 0.000 0.000 0.253 491 N C -1.102 174.028 175.510 -0.633 0.000 0.970 491 N CA -0.391 52.305 53.050 -0.590 0.000 0.940 491 N CB 1.010 38.966 38.487 -0.885 0.000 1.128 491 N HN 0.218 nan 8.380 nan 0.000 0.503 492 F N 1.170 121.004 119.950 -0.194 0.000 2.370 492 F HA 0.308 4.835 4.527 0.000 0.000 0.324 492 F C 1.250 177.012 175.800 -0.065 0.000 1.116 492 F CA -0.578 57.357 58.000 -0.109 0.000 1.123 492 F CB 1.014 39.940 39.000 -0.125 0.000 1.238 492 F HN 0.345 nan 8.300 nan 0.000 0.536 493 L N 1.571 122.890 121.223 0.160 0.000 2.858 493 L HA 0.515 4.855 4.340 0.000 0.000 0.251 493 L C 0.098 177.018 176.870 0.083 0.000 1.149 493 L CA 0.005 54.915 54.840 0.116 0.000 0.955 493 L CB 0.107 42.239 42.059 0.120 0.000 1.289 493 L HN 0.633 nan 8.230 nan 0.000 0.542 494 A N -0.626 122.250 122.820 0.093 0.000 2.609 494 A HA 0.842 5.162 4.320 0.000 0.000 0.291 494 A C -0.120 177.434 177.584 -0.050 0.000 1.096 494 A CA -0.137 51.912 52.037 0.020 0.000 0.684 494 A CB 1.127 20.143 19.000 0.027 0.000 1.282 494 A HN 0.203 nan 8.150 nan 0.000 0.412 495 G N -0.668 108.069 108.800 -0.105 0.000 2.712 495 G HA2 0.252 4.212 3.960 0.000 0.000 0.683 495 G HA3 0.252 4.212 3.960 0.000 0.000 0.683 495 G C 0.564 175.332 174.900 -0.219 0.000 1.320 495 G CA 0.459 45.435 45.100 -0.207 0.000 0.847 495 G HN 2.209 nan 8.290 nan 0.000 0.553 496 S N -1.062 114.473 115.700 -0.274 0.000 2.575 496 S HA 0.338 4.808 4.470 0.000 0.000 0.215 496 S C 0.701 175.135 174.600 -0.276 0.000 0.966 496 S CA 1.151 59.213 58.200 -0.230 0.000 0.911 496 S CB 0.208 63.293 63.200 -0.192 0.000 0.780 496 S HN 0.682 nan 8.310 nan 0.000 0.514 497 K N 1.142 121.278 120.400 -0.440 0.000 2.427 497 K HA 0.340 4.660 4.320 0.000 0.000 0.252 497 K C -1.176 175.223 176.600 -0.336 0.000 0.931 497 K CA -0.664 55.368 56.287 -0.425 0.000 0.793 497 K CB 1.329 33.439 32.500 -0.649 0.000 1.211 497 K HN -0.156 nan 8.250 nan 0.000 0.426 498 D N 1.043 121.382 120.400 -0.102 0.000 2.837 498 D HA -0.198 4.442 4.640 0.000 0.000 0.230 498 D C -0.500 175.846 176.300 0.077 0.000 1.152 498 D CA 0.907 54.935 54.000 0.046 0.000 0.736 498 D CB -0.820 40.106 40.800 0.209 0.000 1.084 498 D HN 0.502 nan 8.370 nan 0.000 0.429 499 N N 0.845 119.548 118.700 0.005 0.000 2.401 499 N HA 0.130 4.870 4.740 0.000 0.000 0.255 499 N C 1.111 176.647 175.510 0.043 0.000 1.110 499 N CA -0.044 53.027 53.050 0.035 0.000 0.949 499 N CB 1.560 40.039 38.487 -0.013 0.000 1.110 499 N HN 0.018 nan 8.380 nan 0.000 0.490 500 V N 5.980 125.929 119.914 0.058 0.000 2.407 500 V HA -0.176 3.944 4.120 0.000 0.000 0.248 500 V C 1.975 178.119 176.094 0.082 0.000 1.055 500 V CA 1.547 63.885 62.300 0.064 0.000 1.049 500 V CB -0.323 31.546 31.823 0.077 0.000 0.662 500 V HN 0.705 nan 8.190 nan 0.000 0.455 501 I N 1.129 121.757 120.570 0.098 0.000 2.361 501 I HA -0.186 3.984 4.170 0.000 0.000 0.251 501 I C 2.522 178.692 176.117 0.088 0.000 1.133 501 I CA 1.819 63.191 61.300 0.121 0.000 1.413 501 I CB -0.546 37.531 38.000 0.128 0.000 1.073 501 I HN 0.563 nan 8.210 nan 0.000 0.424 502 S N -0.118 115.612 115.700 0.050 0.000 2.555 502 S HA -0.075 4.395 4.470 0.000 0.000 0.230 502 S C 1.709 176.327 174.600 0.031 0.000 0.978 502 S CA 0.449 58.667 58.200 0.029 0.000 0.934 502 S CB -0.065 63.136 63.200 0.002 0.000 0.766 502 S HN 0.425 nan 8.310 nan 0.000 0.533 503 Q N 0.422 120.246 119.800 0.040 0.000 2.356 503 Q HA 0.389 4.729 4.340 0.000 0.000 0.205 503 Q C 0.149 176.172 176.000 0.039 0.000 0.901 503 Q CA 0.088 55.911 55.803 0.034 0.000 0.938 503 Q CB 0.185 28.944 28.738 0.034 0.000 1.081 503 Q HN 0.628 nan 8.270 nan 0.000 0.517 504 I N 3.363 123.965 120.570 0.053 0.000 2.379 504 I HA 0.115 4.285 4.170 0.000 0.000 0.290 504 I C -2.070 174.074 176.117 0.045 0.000 1.063 504 I CA -1.880 59.450 61.300 0.050 0.000 1.351 504 I CB 0.704 38.746 38.000 0.069 0.000 1.410 504 I HN -0.201 nan 8.210 nan 0.000 0.505 505 P HA -0.074 nan 4.420 nan 0.000 0.266 505 P C 0.778 178.097 177.300 0.032 0.000 1.186 505 P CA 0.165 63.280 63.100 0.025 0.000 0.767 505 P CB 0.536 32.245 31.700 0.015 0.000 0.820 506 S N 1.462 117.181 115.700 0.032 0.000 2.400 506 S HA -0.270 4.200 4.470 0.000 0.000 0.232 506 S C 1.585 176.205 174.600 0.033 0.000 1.025 506 S CA 1.248 59.471 58.200 0.039 0.000 0.993 506 S CB -0.797 62.421 63.200 0.030 0.000 0.808 506 S HN 0.375 nan 8.310 nan 0.000 0.478 507 Q N 1.113 120.924 119.800 0.019 0.000 2.084 507 Q HA 0.034 4.374 4.340 0.000 0.000 0.202 507 Q C 2.377 178.379 176.000 0.004 0.000 0.978 507 Q CA 1.702 57.512 55.803 0.011 0.000 0.844 507 Q CB -0.691 28.050 28.738 0.005 0.000 0.898 507 Q HN 0.530 nan 8.270 nan 0.000 0.426 508 V N 0.489 120.403 119.914 -0.001 0.000 2.453 508 V HA -0.234 3.886 4.120 0.000 0.000 0.247 508 V C 2.053 178.123 176.094 -0.040 0.000 1.048 508 V CA 1.630 63.915 62.300 -0.026 0.000 1.049 508 V CB -0.548 31.258 31.823 -0.027 0.000 0.672 508 V HN 0.390 nan 8.190 nan 0.000 0.457 509 Q N 0.008 119.819 119.800 0.018 0.000 2.096 509 Q HA -0.284 4.056 4.340 0.000 0.000 0.204 509 Q C 2.312 178.375 176.000 0.106 0.000 0.982 509 Q CA 1.975 57.835 55.803 0.095 0.000 0.850 509 Q CB -0.217 28.643 28.738 0.204 0.000 0.901 509 Q HN 0.694 nan 8.270 nan 0.000 0.422 510 E N 0.656 120.902 120.200 0.076 0.000 2.153 510 E HA -0.168 4.182 4.350 0.000 0.000 0.194 510 E C 1.807 178.423 176.600 0.028 0.000 0.988 510 E CA 0.645 57.086 56.400 0.068 0.000 0.811 510 E CB 0.077 29.803 29.700 0.044 0.000 0.746 510 E HN 0.308 nan 8.360 nan 0.000 0.466 511 L N -0.416 120.797 121.223 -0.016 0.000 2.341 511 L HA 0.025 4.365 4.340 0.000 0.000 0.214 511 L C 2.278 179.090 176.870 -0.096 0.000 1.115 511 L CA 0.671 55.485 54.840 -0.042 0.000 0.820 511 L CB -0.012 42.020 42.059 -0.044 0.000 0.944 511 L HN 0.149 nan 8.230 nan 0.000 0.452 512 A N -0.601 122.103 122.820 -0.193 0.000 1.984 512 A HA 0.165 4.485 4.320 0.000 0.000 0.214 512 A C 0.673 177.999 177.584 -0.430 0.000 1.173 512 A CA 0.323 52.124 52.037 -0.394 0.000 0.673 512 A CB -0.019 18.584 19.000 -0.661 0.000 0.830 512 A HN 0.196 nan 8.150 nan 0.000 0.453 513 F N -0.596 119.353 119.950 -0.002 0.000 2.480 513 F HA 0.387 4.914 4.527 0.000 0.000 0.329 513 F C -1.126 174.673 175.800 -0.003 0.000 1.091 513 F CA -2.235 55.764 58.000 -0.002 0.000 0.972 513 F CB 1.530 40.529 39.000 -0.001 0.000 1.150 513 F HN -0.053 nan 8.300 nan 0.000 0.467 514 P HA -0.077 nan 4.420 nan 0.000 0.216 514 P C 0.762 178.113 177.300 0.085 0.000 1.150 514 P CA 0.828 63.991 63.100 0.104 0.000 0.837 514 P CB -0.017 31.731 31.700 0.079 0.000 0.786 515 G N 0.470 109.325 108.800 0.092 0.000 2.684 515 G HA2 0.278 4.238 3.960 0.000 0.000 0.255 515 G HA3 0.278 4.238 3.960 0.000 0.000 0.255 515 G C 0.136 175.074 174.900 0.063 0.000 1.219 515 G CA 0.030 45.162 45.100 0.053 0.000 0.901 515 G HN 0.359 nan 8.290 nan 0.000 0.548 516 S N -1.022 114.701 115.700 0.039 0.000 2.681 516 S HA 0.523 4.993 4.470 0.000 0.000 0.270 516 S C 1.617 176.242 174.600 0.042 0.000 1.209 516 S CA 0.132 58.354 58.200 0.038 0.000 0.988 516 S CB 1.482 64.696 63.200 0.022 0.000 1.006 516 S HN 1.250 nan 8.310 nan 0.000 0.558 517 A N 0.618 123.462 122.820 0.040 0.000 1.972 517 A HA -0.063 4.257 4.320 0.000 0.000 0.219 517 A C 2.086 179.685 177.584 0.025 0.000 1.169 517 A CA 1.829 53.891 52.037 0.041 0.000 0.635 517 A CB -0.838 18.182 19.000 0.033 0.000 0.810 517 A HN 0.769 nan 8.150 nan 0.000 0.446 518 K N 0.085 120.494 120.400 0.015 0.000 2.076 518 K HA -0.065 4.255 4.320 0.000 0.000 0.204 518 K C 1.328 177.926 176.600 -0.002 0.000 1.051 518 K CA 1.514 57.804 56.287 0.005 0.000 0.949 518 K CB -0.243 32.258 32.500 0.003 0.000 0.726 518 K HN 0.352 nan 8.250 nan 0.000 0.443 519 D N 0.113 120.511 120.400 -0.002 0.000 2.178 519 D HA -0.100 4.540 4.640 0.000 0.000 0.201 519 D C 1.803 178.084 176.300 -0.031 0.000 0.980 519 D CA 1.032 55.023 54.000 -0.015 0.000 0.842 519 D CB 0.001 40.794 40.800 -0.011 0.000 0.948 519 D HN 0.253 nan 8.370 nan 0.000 0.472 520 I N 0.630 121.188 120.570 -0.021 0.000 2.286 520 I HA -0.163 4.007 4.170 0.000 0.000 0.245 520 I C 2.431 178.525 176.117 -0.038 0.000 1.104 520 I CA 0.828 62.100 61.300 -0.047 0.000 1.397 520 I CB -0.145 37.863 38.000 0.014 0.000 1.072 520 I HN -0.031 nan 8.210 nan 0.000 0.417 521 E N 1.469 121.662 120.200 -0.012 0.000 2.072 521 E HA -0.220 4.130 4.350 0.000 0.000 0.191 521 E C 1.833 178.418 176.600 -0.025 0.000 0.985 521 E CA 1.460 57.853 56.400 -0.012 0.000 0.801 521 E CB -0.027 29.671 29.700 -0.003 0.000 0.750 521 E HN 0.548 nan 8.360 nan 0.000 0.452 522 N N 0.267 118.952 118.700 -0.026 0.000 2.120 522 N HA -0.169 4.571 4.740 0.000 0.000 0.188 522 N C 1.934 177.420 175.510 -0.039 0.000 1.024 522 N CA 0.819 53.852 53.050 -0.029 0.000 0.852 522 N CB -0.089 38.383 38.487 -0.024 0.000 1.003 522 N HN 0.100 nan 8.380 nan 0.000 0.424 523 L N 1.393 122.586 121.223 -0.051 0.000 1.994 523 L HA -0.092 4.248 4.340 0.000 0.000 0.208 523 L C 1.757 178.588 176.870 -0.065 0.000 1.071 523 L CA 1.513 56.315 54.840 -0.064 0.000 0.745 523 L CB -0.534 41.470 42.059 -0.093 0.000 0.892 523 L HN 0.157 nan 8.230 nan 0.000 0.431 524 I N -0.227 120.303 120.570 -0.067 0.000 2.361 524 I HA -0.265 3.905 4.170 0.000 0.000 0.251 524 I C 2.362 178.448 176.117 -0.052 0.000 1.133 524 I CA 1.343 62.607 61.300 -0.059 0.000 1.413 524 I CB -1.171 36.802 38.000 -0.045 0.000 1.073 524 I HN 0.402 nan 8.210 nan 0.000 0.424 525 K N 0.136 120.508 120.400 -0.046 0.000 2.365 525 K HA 0.031 4.351 4.320 0.000 0.000 0.197 525 K C 2.163 178.735 176.600 -0.047 0.000 1.042 525 K CA 0.386 56.645 56.287 -0.046 0.000 0.987 525 K CB 0.205 32.683 32.500 -0.037 0.000 0.779 525 K HN 0.140 nan 8.250 nan 0.000 0.484 526 S N 1.196 116.870 115.700 -0.044 0.000 2.370 526 S HA -0.185 4.285 4.470 0.000 0.000 0.226 526 S C 0.990 175.564 174.600 -0.044 0.000 1.033 526 S CA 1.091 59.267 58.200 -0.040 0.000 1.011 526 S CB -0.128 63.049 63.200 -0.037 0.000 0.852 526 S HN 0.255 nan 8.310 nan 0.000 0.457 527 Q N 2.040 121.809 119.800 -0.052 0.000 2.369 527 Q HA 0.220 4.560 4.340 0.000 0.000 0.247 527 Q C 0.753 176.706 176.000 -0.078 0.000 1.083 527 Q CA -0.173 55.594 55.803 -0.059 0.000 0.905 527 Q CB 0.452 29.153 28.738 -0.062 0.000 1.305 527 Q HN 0.312 nan 8.270 nan 0.000 0.465 528 S N 2.128 117.785 115.700 -0.071 0.000 2.558 528 S HA 0.121 4.591 4.470 0.000 0.000 0.217 528 S C 0.312 174.848 174.600 -0.107 0.000 0.975 528 S CA -0.125 58.026 58.200 -0.082 0.000 0.912 528 S CB 0.168 63.332 63.200 -0.060 0.000 0.776 528 S HN 0.498 nan 8.310 nan 0.000 0.526 529 E N 2.197 122.331 120.200 -0.110 0.000 2.292 529 E HA 0.647 4.997 4.350 0.000 0.000 0.258 529 E C -0.178 176.279 176.600 -0.239 0.000 1.115 529 E CA -0.395 55.924 56.400 -0.135 0.000 0.929 529 E CB 1.466 31.121 29.700 -0.076 0.000 1.161 529 E HN 0.431 nan 8.360 nan 0.000 0.453 530 S N -1.041 114.458 115.700 -0.335 0.000 2.556 530 S HA 0.529 4.999 4.470 0.000 0.000 0.271 530 S C -0.067 174.131 174.600 -0.670 0.000 1.135 530 S CA -0.581 57.222 58.200 -0.661 0.000 0.858 530 S CB 1.277 63.868 63.200 -1.015 0.000 1.114 530 S HN 0.759 nan 8.310 nan 0.000 0.468 531 Y N -0.894 118.954 120.300 -0.754 0.000 2.734 531 Y HA -0.333 4.217 4.550 0.000 0.000 0.481 531 Y C -0.085 175.425 175.900 -0.649 0.000 1.145 531 Y CA 1.681 59.189 58.100 -0.987 0.000 2.851 531 Y CB -1.178 36.658 38.460 -1.040 0.000 1.011 531 Y HN 0.676 nan 8.280 nan 0.000 0.572 532 F N 0.695 120.707 119.950 0.103 0.000 2.493 532 F HA 0.603 5.130 4.527 0.000 0.000 0.329 532 F C 0.076 175.900 175.800 0.040 0.000 1.126 532 F CA -0.722 57.342 58.000 0.105 0.000 0.937 532 F CB 1.833 40.862 39.000 0.049 0.000 1.146 532 F HN -0.016 nan 8.300 nan 0.000 0.442 533 V N -1.178 118.868 119.914 0.220 0.000 3.141 533 V HA 0.585 4.705 4.120 0.000 0.000 0.312 533 V C -0.803 175.358 176.094 0.112 0.000 1.157 533 V CA -0.962 61.407 62.300 0.117 0.000 1.041 533 V CB 2.030 33.887 31.823 0.057 0.000 1.071 533 V HN 0.659 nan 8.190 nan 0.000 0.441 534 D N 1.642 122.084 120.400 0.070 0.000 2.417 534 D HA 0.415 5.055 4.640 0.000 0.000 0.250 534 D C 0.488 176.824 176.300 0.061 0.000 1.166 534 D CA 0.727 54.762 54.000 0.059 0.000 0.881 534 D CB 1.688 42.510 40.800 0.036 0.000 1.164 534 D HN 1.093 nan 8.370 nan 0.000 0.467 535 A N 0.000 122.860 122.820 0.067 0.000 2.254 535 A HA 0.000 4.320 4.320 0.000 0.000 0.244 535 A CA 0.000 52.075 52.037 0.064 0.000 0.836 535 A CB 0.000 19.042 19.000 0.069 0.000 0.831 535 A HN 0.000 nan 8.150 nan 0.000 0.486