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 2wu7_1_A DATA FIRST_RESID 135 DATA SEQUENCE SVEDDKEGHL VCRIGDWLQE RYEIVGNLGE GTFGKVVECL DHARGKSQVA DATA SEQUENCE LKIIRNVGKY REAARLEINV LKKIKEKDKE NKFLCVLMSD WFNFHGHMCI DATA SEQUENCE AFELLGKNTF EFLKENNFQP YPLPHVRHMA YQLCHALRFL HENQLTHTDL DATA SEQUENCE KPENILFVNS EFETLYNEHK SCEEKSVKNT SIRVADFGSA TFDHEHHTTI DATA SEQUENCE VATRHYRPPE VILELGWAQP CDVWSIGCIL FEYYRGFTLF QTHENREHLV DATA SEQUENCE MMEKILGPIP SHMIHRTRKQ KYFYKGGLVW DENSSDGRYV KENCKPLKSY DATA SEQUENCE MLQDSLEHVQ LFDLMRRMLE FDPAQRITLA EALLHPFFAG LTPEERSF 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 135 S HA 0.000 nan 4.470 nan 0.000 0.327 135 S C 0.000 174.594 174.600 -0.011 0.000 1.055 135 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 135 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 136 V N 4.289 124.162 119.914 -0.069 0.000 2.347 136 V HA 0.637 4.761 4.120 0.006 0.000 0.280 136 V C -0.891 175.208 176.094 0.008 0.000 1.021 136 V CA -0.382 61.885 62.300 -0.055 0.000 0.847 136 V CB 1.504 33.152 31.823 -0.291 0.000 0.990 136 V HN 0.333 nan 8.190 nan 0.000 0.444 137 E N 3.004 123.246 120.200 0.070 0.000 2.199 137 E HA 0.551 4.905 4.350 0.006 0.000 0.269 137 E C -1.415 175.263 176.600 0.130 0.000 0.899 137 E CA -0.736 55.714 56.400 0.082 0.000 0.772 137 E CB 2.640 32.379 29.700 0.065 0.000 1.155 137 E HN 0.563 nan 8.360 nan 0.000 0.408 138 D N 1.328 121.811 120.400 0.139 0.000 2.342 138 D HA 0.199 4.843 4.640 0.006 0.000 0.243 138 D C -0.337 176.039 176.300 0.126 0.000 1.019 138 D CA -0.455 53.650 54.000 0.175 0.000 0.864 138 D CB 1.447 42.368 40.800 0.202 0.000 1.315 138 D HN 0.336 nan 8.370 nan 0.000 0.468 139 D N -0.588 119.897 120.400 0.142 0.000 2.447 139 D HA 0.227 4.871 4.640 0.006 0.000 0.265 139 D C 1.130 177.492 176.300 0.105 0.000 1.250 139 D CA -0.520 53.551 54.000 0.118 0.000 1.046 139 D CB 0.269 41.151 40.800 0.136 0.000 1.095 139 D HN 0.263 nan 8.370 nan 0.000 0.555 140 K N -0.165 120.288 120.400 0.088 0.000 2.160 140 K HA -0.183 4.140 4.320 0.006 0.000 0.206 140 K C 1.907 178.545 176.600 0.064 0.000 1.047 140 K CA 2.075 58.403 56.287 0.068 0.000 0.930 140 K CB -1.100 31.434 32.500 0.057 0.000 0.720 140 K HN 0.664 nan 8.250 nan 0.000 0.450 141 E N -1.635 118.615 120.200 0.083 0.000 2.479 141 E HA 0.293 4.647 4.350 0.006 0.000 0.193 141 E C 1.083 177.624 176.600 -0.098 0.000 1.049 141 E CA 0.521 56.931 56.400 0.016 0.000 0.870 141 E CB 0.418 30.153 29.700 0.058 0.000 0.944 141 E HN 0.653 nan 8.360 nan 0.000 0.492 142 G N 0.956 109.752 108.800 -0.008 0.000 2.143 142 G HA2 -0.298 3.665 3.960 0.006 0.000 0.249 142 G HA3 -0.298 3.665 3.960 0.006 0.000 0.249 142 G C -0.329 174.610 174.900 0.066 0.000 0.981 142 G CA -0.078 45.032 45.100 0.016 0.000 0.665 142 G HN 0.431 nan 8.290 nan 0.000 0.528 143 H N -0.910 118.233 119.070 0.121 0.000 2.652 143 H HA 0.474 5.033 4.556 0.006 0.000 0.349 143 H C 0.641 176.033 175.328 0.107 0.000 1.099 143 H CA -0.230 55.874 56.048 0.094 0.000 1.417 143 H CB 1.333 31.103 29.762 0.013 0.000 1.457 143 H HN 0.314 nan 8.280 nan 0.000 0.568 144 L N 3.964 125.232 121.223 0.075 0.000 2.360 144 L HA 0.139 4.482 4.340 0.006 0.000 0.276 144 L C -0.714 176.169 176.870 0.021 0.000 1.121 144 L CA -0.175 54.590 54.840 -0.125 0.000 0.845 144 L CB 0.471 42.191 42.059 -0.564 0.000 1.143 144 L HN 0.419 nan 8.230 nan 0.000 0.452 145 V N 6.070 126.022 119.914 0.065 0.000 2.397 145 V HA 0.221 4.345 4.120 0.006 0.000 0.262 145 V C 0.184 176.313 176.094 0.057 0.000 1.047 145 V CA 0.043 62.379 62.300 0.059 0.000 1.003 145 V CB -0.484 31.379 31.823 0.066 0.000 1.037 145 V HN 1.016 nan 8.190 nan 0.000 0.480 146 C N 4.437 123.761 119.300 0.040 0.000 2.985 146 C HA 0.920 5.383 4.460 0.006 0.000 0.332 146 C C -0.682 174.327 174.990 0.033 0.000 1.164 146 C CA -1.241 57.805 59.018 0.046 0.000 1.347 146 C CB 1.644 29.406 27.740 0.038 0.000 1.764 146 C HN 0.854 nan 8.230 nan 0.000 0.489 147 R N 1.026 121.551 120.500 0.042 0.000 2.831 147 R HA 0.712 5.056 4.340 0.006 0.000 0.266 147 R C -0.922 175.399 176.300 0.036 0.000 1.051 147 R CA -0.868 55.252 56.100 0.033 0.000 0.943 147 R CB 1.196 31.517 30.300 0.035 0.000 1.228 147 R HN 0.761 nan 8.270 nan 0.000 0.467 148 I N 1.567 122.154 120.570 0.028 0.000 2.752 148 I HA 0.006 4.180 4.170 0.006 0.000 0.289 148 I C 1.259 177.403 176.117 0.046 0.000 1.197 148 I CA 1.768 63.082 61.300 0.024 0.000 1.432 148 I CB 0.415 38.427 38.000 0.021 0.000 1.359 148 I HN 1.002 nan 8.210 nan 0.000 0.571 149 G N 3.537 112.362 108.800 0.041 0.000 2.194 149 G HA2 -0.202 3.762 3.960 0.006 0.000 0.236 149 G HA3 -0.202 3.762 3.960 0.006 0.000 0.236 149 G C -0.060 174.961 174.900 0.203 0.000 0.987 149 G CA -0.399 44.767 45.100 0.110 0.000 0.635 149 G HN 0.575 nan 8.290 nan 0.000 0.520 150 D N -0.420 120.064 120.400 0.140 0.000 2.312 150 D HA 0.628 5.272 4.640 0.006 0.000 0.248 150 D C -0.040 176.381 176.300 0.201 0.000 1.086 150 D CA 0.147 54.282 54.000 0.224 0.000 0.948 150 D CB 0.668 41.553 40.800 0.141 0.000 1.162 150 D HN 0.244 nan 8.370 nan 0.000 0.446 151 W N 0.432 121.753 121.300 0.035 0.000 2.864 151 W HA 0.568 5.232 4.660 0.007 0.000 0.343 151 W C -0.917 175.606 176.519 0.007 0.000 1.109 151 W CA -0.642 56.719 57.345 0.027 0.000 1.192 151 W CB 0.892 30.351 29.460 -0.001 0.000 1.426 151 W HN 0.015 nan 8.180 nan 0.000 0.529 152 L N 1.871 123.218 121.223 0.206 0.000 2.385 152 L HA 0.329 4.673 4.340 0.006 0.000 0.273 152 L C 0.337 177.260 176.870 0.089 0.000 0.990 152 L CA -0.649 54.150 54.840 -0.069 0.000 0.821 152 L CB 1.829 43.699 42.059 -0.315 0.000 1.279 152 L HN 0.602 nan 8.230 nan 0.000 0.412 153 Q N 1.393 121.262 119.800 0.115 0.000 2.480 153 Q HA -0.284 4.060 4.340 0.006 0.000 0.265 153 Q C -0.175 175.870 176.000 0.076 0.000 1.072 153 Q CA 0.961 56.807 55.803 0.072 0.000 1.018 153 Q CB -1.076 27.553 28.738 -0.182 0.000 1.433 153 Q HN 0.844 nan 8.270 nan 0.000 0.513 154 E N -2.205 118.092 120.200 0.161 0.000 2.660 154 E HA -0.314 4.040 4.350 0.006 0.000 0.260 154 E C 0.701 177.426 176.600 0.209 0.000 1.122 154 E CA 1.603 58.077 56.400 0.122 0.000 0.755 154 E CB -0.817 28.867 29.700 -0.027 0.000 1.345 154 E HN 0.669 nan 8.360 nan 0.000 0.421 155 R N -0.905 119.728 120.500 0.221 0.000 2.756 155 R HA 0.139 4.483 4.340 0.006 0.000 0.170 155 R C -0.313 175.904 176.300 -0.139 0.000 0.800 155 R CA 0.016 56.100 56.100 -0.027 0.000 1.052 155 R CB 0.620 30.704 30.300 -0.361 0.000 1.437 155 R HN 0.117 nan 8.270 nan 0.000 0.607 156 Y N 2.243 122.580 120.300 0.061 0.000 2.336 156 Y HA 0.288 4.842 4.550 0.006 0.000 0.335 156 Y C -0.262 175.465 175.900 -0.288 0.000 1.046 156 Y CA -0.285 57.784 58.100 -0.052 0.000 1.198 156 Y CB 1.094 39.557 38.460 0.005 0.000 1.182 156 Y HN 0.078 nan 8.280 nan 0.000 0.502 157 E N 4.534 124.499 120.200 -0.392 0.000 2.145 157 E HA 0.367 4.721 4.350 0.006 0.000 0.270 157 E C -1.093 175.308 176.600 -0.332 0.000 0.906 157 E CA -0.709 55.186 56.400 -0.842 0.000 0.761 157 E CB 0.832 29.756 29.700 -1.295 0.000 1.116 157 E HN 0.664 nan 8.360 nan 0.000 0.408 158 I N 5.265 125.700 120.570 -0.226 0.000 2.517 158 I HA -0.024 4.150 4.170 0.006 0.000 0.285 158 I C 1.284 177.358 176.117 -0.072 0.000 1.106 158 I CA -0.096 61.151 61.300 -0.089 0.000 1.402 158 I CB 0.782 38.761 38.000 -0.035 0.000 1.399 158 I HN 0.476 nan 8.210 nan 0.000 0.535 159 V N 2.545 122.434 119.914 -0.042 0.000 3.645 159 V HA 0.631 4.755 4.120 0.006 0.000 0.275 159 V C 0.678 176.772 176.094 0.000 0.000 1.356 159 V CA 0.356 62.644 62.300 -0.021 0.000 1.051 159 V CB -0.060 31.748 31.823 -0.024 0.000 0.828 159 V HN 0.856 nan 8.190 nan 0.000 0.441 160 G N 0.346 109.150 108.800 0.006 0.000 2.466 160 G HA2 0.407 4.371 3.960 0.006 0.000 0.291 160 G HA3 0.407 4.371 3.960 0.006 0.000 0.291 160 G C -2.263 172.651 174.900 0.022 0.000 1.460 160 G CA -0.591 44.519 45.100 0.017 0.000 0.791 160 G HN 0.200 nan 8.290 nan 0.000 0.505 161 N N -0.083 118.632 118.700 0.025 0.000 2.408 161 N HA 0.524 5.267 4.740 0.006 0.000 0.280 161 N C 0.899 176.434 175.510 0.041 0.000 1.002 161 N CA -0.845 52.222 53.050 0.029 0.000 0.907 161 N CB 1.521 40.018 38.487 0.017 0.000 1.161 161 N HN 0.323 nan 8.380 nan 0.000 0.488 162 L N 1.434 122.689 121.223 0.054 0.000 2.515 162 L HA 0.533 4.877 4.340 0.006 0.000 0.223 162 L C 1.142 178.058 176.870 0.076 0.000 1.079 162 L CA 0.043 54.924 54.840 0.068 0.000 0.857 162 L CB -0.042 42.063 42.059 0.077 0.000 1.050 162 L HN 0.664 nan 8.230 nan 0.000 0.476 163 G N -0.308 108.535 108.800 0.070 0.000 2.316 163 G HA2 0.396 4.360 3.960 0.006 0.000 0.296 163 G HA3 0.396 4.360 3.960 0.006 0.000 0.296 163 G C -1.820 173.099 174.900 0.030 0.000 1.399 163 G CA -0.603 44.538 45.100 0.067 0.000 0.833 163 G HN -0.055 nan 8.290 nan 0.000 0.565 164 E N -1.429 118.752 120.200 -0.031 0.000 2.366 164 E HA 0.638 4.992 4.350 0.006 0.000 0.278 164 E C -0.157 176.267 176.600 -0.293 0.000 0.923 164 E CA -0.606 55.683 56.400 -0.185 0.000 0.761 164 E CB 2.636 32.243 29.700 -0.154 0.000 1.231 164 E HN 0.987 nan 8.360 nan 0.000 0.443 165 G N -0.597 107.802 108.800 -0.669 0.000 2.827 165 G HA2 0.222 4.186 3.960 0.006 0.000 0.296 165 G HA3 0.222 4.186 3.960 0.006 0.000 0.296 165 G C 0.307 174.864 174.900 -0.572 0.000 1.362 165 G CA -0.047 44.681 45.100 -0.621 0.000 0.809 165 G HN 0.414 nan 8.290 nan 0.000 0.522 166 T N -0.432 113.937 114.554 -0.308 0.000 2.833 166 T HA -0.117 4.237 4.350 0.006 0.000 0.269 166 T C 2.164 176.603 174.700 -0.434 0.000 1.054 166 T CA 2.536 64.516 62.100 -0.199 0.000 1.135 166 T CB -0.565 68.326 68.868 0.039 0.000 0.869 166 T HN 0.557 nan 8.240 nan 0.000 0.466 167 F N 0.424 120.270 119.950 -0.174 0.000 2.365 167 F HA 0.417 4.948 4.527 0.006 0.000 0.300 167 F C 1.331 176.999 175.800 -0.221 0.000 1.090 167 F CA 0.237 58.107 58.000 -0.217 0.000 1.408 167 F CB -0.841 38.187 39.000 0.048 0.000 1.060 167 F HN 0.380 nan 8.300 nan 0.000 0.534 168 G N 0.316 108.856 108.800 -0.432 0.000 2.204 168 G HA2 0.059 4.023 3.960 0.006 0.000 0.153 168 G HA3 0.059 4.023 3.960 0.006 0.000 0.153 168 G C -1.374 173.392 174.900 -0.224 0.000 1.295 168 G CA -0.411 44.640 45.100 -0.082 0.000 1.257 168 G HN 0.488 nan 8.290 nan 0.000 0.495 169 K N -0.680 119.761 120.400 0.068 0.000 2.443 169 K HA 0.744 5.068 4.320 0.006 0.000 0.251 169 K C -1.351 175.393 176.600 0.241 0.000 0.972 169 K CA -0.718 55.614 56.287 0.074 0.000 0.833 169 K CB 2.451 34.973 32.500 0.036 0.000 1.317 169 K HN 0.617 nan 8.250 nan 0.000 0.441 170 V N 3.574 123.601 119.914 0.190 0.000 2.444 170 V HA 0.419 4.542 4.120 0.006 0.000 0.294 170 V C -0.572 175.584 176.094 0.105 0.000 1.022 170 V CA -0.843 61.568 62.300 0.185 0.000 0.850 170 V CB 1.216 33.168 31.823 0.214 0.000 0.992 170 V HN 0.607 nan 8.190 nan 0.000 0.426 171 V N 1.243 121.205 119.914 0.080 0.000 2.815 171 V HA 0.697 4.820 4.120 0.006 0.000 0.314 171 V C -0.290 175.835 176.094 0.052 0.000 1.064 171 V CA -0.839 61.491 62.300 0.051 0.000 0.952 171 V CB 1.990 33.829 31.823 0.027 0.000 1.020 171 V HN 0.903 nan 8.190 nan 0.000 0.439 172 E N 1.244 121.469 120.200 0.042 0.000 2.259 172 E HA 0.513 4.866 4.350 0.006 0.000 0.281 172 E C -1.199 175.417 176.600 0.026 0.000 1.027 172 E CA -0.404 56.022 56.400 0.042 0.000 0.838 172 E CB 1.222 30.944 29.700 0.037 0.000 1.066 172 E HN 0.932 nan 8.360 nan 0.000 0.401 173 C N 3.958 123.283 119.300 0.041 0.000 2.779 173 C HA 0.515 4.978 4.460 0.006 0.000 0.314 173 C C -0.575 174.433 174.990 0.030 0.000 1.231 173 C CA -0.844 58.198 59.018 0.040 0.000 1.652 173 C CB 0.859 28.675 27.740 0.126 0.000 2.198 173 C HN 0.687 nan 8.230 nan 0.000 0.483 174 L N 2.055 123.258 121.223 -0.034 0.000 2.296 174 L HA 0.350 4.693 4.340 0.006 0.000 0.286 174 L C -0.384 176.427 176.870 -0.098 0.000 1.023 174 L CA -0.011 54.761 54.840 -0.113 0.000 0.812 174 L CB 0.933 42.845 42.059 -0.244 0.000 1.223 174 L HN 0.637 nan 8.230 nan 0.000 0.421 175 D N 2.327 122.676 120.400 -0.085 0.000 2.393 175 D HA 0.048 4.692 4.640 0.006 0.000 0.232 175 D C 1.126 177.318 176.300 -0.180 0.000 1.192 175 D CA -0.044 53.876 54.000 -0.133 0.000 0.882 175 D CB 0.565 41.334 40.800 -0.051 0.000 1.038 175 D HN 0.434 nan 8.370 nan 0.000 0.499 176 H N 2.441 121.404 119.070 -0.178 0.000 2.545 176 H HA -0.031 4.529 4.556 0.006 0.000 0.282 176 H C 1.182 176.473 175.328 -0.061 0.000 1.020 176 H CA 0.855 56.866 56.048 -0.062 0.000 1.243 176 H CB 0.573 30.382 29.762 0.079 0.000 1.377 176 H HN 0.480 nan 8.280 nan 0.000 0.581 177 A N 0.678 123.473 122.820 -0.041 0.000 2.275 177 A HA 0.068 4.392 4.320 0.006 0.000 0.212 177 A C 1.287 178.842 177.584 -0.048 0.000 1.201 177 A CA 0.061 52.068 52.037 -0.050 0.000 0.843 177 A CB 0.356 19.296 19.000 -0.100 0.000 0.873 177 A HN 0.036 nan 8.150 nan 0.000 0.492 178 R N -0.624 119.840 120.500 -0.060 0.000 2.834 178 R HA 0.270 4.614 4.340 0.006 0.000 0.362 178 R C 0.698 176.967 176.300 -0.052 0.000 1.147 178 R CA 0.128 56.203 56.100 -0.042 0.000 1.125 178 R CB -0.380 29.905 30.300 -0.025 0.000 1.361 178 R HN 0.605 nan 8.270 nan 0.000 0.598 179 G N 2.273 111.040 108.800 -0.056 0.000 2.283 179 G HA2 -0.382 3.582 3.960 0.006 0.000 0.280 179 G HA3 -0.382 3.582 3.960 0.006 0.000 0.280 179 G C 0.217 175.051 174.900 -0.110 0.000 1.029 179 G CA 0.931 45.993 45.100 -0.063 0.000 0.840 179 G HN 0.520 nan 8.290 nan 0.000 0.505 180 K N -1.991 118.293 120.400 -0.193 0.000 3.167 180 K HA -0.190 4.133 4.320 0.006 0.000 0.272 180 K C 0.700 177.208 176.600 -0.153 0.000 1.137 180 K CA 0.745 56.859 56.287 -0.289 0.000 0.800 180 K CB -1.784 30.528 32.500 -0.315 0.000 1.253 180 K HN 1.060 nan 8.250 nan 0.000 0.497 181 S N 1.144 116.789 115.700 -0.093 0.000 2.546 181 S HA -0.007 4.467 4.470 0.006 0.000 0.290 181 S C 0.290 174.882 174.600 -0.014 0.000 1.290 181 S CA -0.011 58.168 58.200 -0.034 0.000 1.069 181 S CB 0.497 63.695 63.200 -0.003 0.000 0.846 181 S HN 0.201 nan 8.310 nan 0.000 0.495 182 Q N 2.707 122.508 119.800 0.001 0.000 2.296 182 Q HA 0.435 4.779 4.340 0.006 0.000 0.262 182 Q C -0.034 176.001 176.000 0.058 0.000 0.981 182 Q CA -0.453 55.362 55.803 0.020 0.000 0.905 182 Q CB 1.043 29.791 28.738 0.016 0.000 1.186 182 Q HN 0.614 nan 8.270 nan 0.000 0.399 183 V N -1.343 118.621 119.914 0.084 0.000 3.102 183 V HA 0.944 5.068 4.120 0.006 0.000 0.312 183 V C -0.961 175.201 176.094 0.112 0.000 1.135 183 V CA -1.253 61.117 62.300 0.117 0.000 1.022 183 V CB 1.875 33.793 31.823 0.158 0.000 1.056 183 V HN 0.721 nan 8.190 nan 0.000 0.436 184 A N 2.676 125.586 122.820 0.149 0.000 2.260 184 A HA 0.833 5.157 4.320 0.006 0.000 0.314 184 A C -0.906 176.785 177.584 0.178 0.000 1.257 184 A CA -0.463 51.668 52.037 0.158 0.000 0.871 184 A CB 0.872 19.975 19.000 0.171 0.000 1.166 184 A HN 1.325 nan 8.150 nan 0.000 0.522 185 L N 2.533 123.812 121.223 0.093 0.000 2.294 185 L HA 0.429 4.773 4.340 0.006 0.000 0.283 185 L C 0.137 177.046 176.870 0.065 0.000 1.015 185 L CA -0.237 54.605 54.840 0.004 0.000 0.831 185 L CB 1.220 43.204 42.059 -0.125 0.000 1.217 185 L HN 0.664 nan 8.230 nan 0.000 0.420 186 K N 6.219 126.690 120.400 0.117 0.000 2.310 186 K HA 0.393 4.717 4.320 0.006 0.000 0.290 186 K C -0.979 175.658 176.600 0.063 0.000 1.077 186 K CA -0.235 56.146 56.287 0.157 0.000 0.922 186 K CB 0.247 32.873 32.500 0.210 0.000 1.057 186 K HN 0.647 nan 8.250 nan 0.000 0.479 187 I N 6.443 127.083 120.570 0.116 0.000 2.307 187 I HA 0.199 4.373 4.170 0.006 0.000 0.289 187 I C -0.148 176.086 176.117 0.195 0.000 1.021 187 I CA -0.838 60.508 61.300 0.078 0.000 1.224 187 I CB 1.018 39.031 38.000 0.022 0.000 1.376 187 I HN 0.483 nan 8.210 nan 0.000 0.470 188 I N 6.179 126.872 120.570 0.205 0.000 2.532 188 I HA 0.239 4.413 4.170 0.006 0.000 0.292 188 I C 0.835 177.129 176.117 0.295 0.000 1.014 188 I CA -0.231 61.226 61.300 0.262 0.000 1.340 188 I CB 0.597 38.724 38.000 0.212 0.000 1.422 188 I HN 0.453 nan 8.210 nan 0.000 0.528 189 R N 2.817 123.417 120.500 0.165 0.000 2.640 189 R HA -0.034 4.310 4.340 0.006 0.000 0.270 189 R C 0.349 176.728 176.300 0.132 0.000 1.024 189 R CA -0.074 56.079 56.100 0.089 0.000 1.085 189 R CB 0.038 30.185 30.300 -0.256 0.000 0.963 189 R HN 0.410 nan 8.270 nan 0.000 0.426 190 N N 2.536 121.251 118.700 0.025 0.000 3.210 190 N HA 0.046 4.790 4.740 0.006 0.000 0.314 190 N C -1.525 173.969 175.510 -0.027 0.000 1.291 190 N CA 0.016 52.955 53.050 -0.184 0.000 1.202 190 N CB 0.173 38.356 38.487 -0.507 0.000 1.475 190 N HN 0.196 nan 8.380 nan 0.000 0.554 191 V N 0.034 119.992 119.914 0.073 0.000 2.656 191 V HA 0.421 4.545 4.120 0.006 0.000 0.307 191 V C 1.632 177.790 176.094 0.107 0.000 1.051 191 V CA -0.784 61.589 62.300 0.121 0.000 0.893 191 V CB 1.529 33.506 31.823 0.258 0.000 0.999 191 V HN 0.367 nan 8.190 nan 0.000 0.426 192 G N 2.747 111.574 108.800 0.044 0.000 2.513 192 G HA2 -0.337 3.626 3.960 0.006 0.000 0.219 192 G HA3 -0.337 3.626 3.960 0.006 0.000 0.219 192 G C 1.588 176.474 174.900 -0.024 0.000 1.160 192 G CA 1.706 46.812 45.100 0.009 0.000 0.767 192 G HN 0.897 nan 8.290 nan 0.000 0.571 193 K N -0.193 120.152 120.400 -0.093 0.000 2.057 193 K HA -0.038 4.286 4.320 0.006 0.000 0.207 193 K C 2.249 178.682 176.600 -0.280 0.000 1.049 193 K CA 1.721 57.867 56.287 -0.235 0.000 0.931 193 K CB -0.989 31.272 32.500 -0.398 0.000 0.714 193 K HN 0.513 nan 8.250 nan 0.000 0.440 194 Y N 0.159 120.474 120.300 0.026 0.000 2.220 194 Y HA 0.020 4.574 4.550 0.006 0.000 0.291 194 Y C 2.645 178.568 175.900 0.039 0.000 1.129 194 Y CA 1.311 59.440 58.100 0.048 0.000 1.161 194 Y CB -0.164 38.338 38.460 0.070 0.000 0.997 194 Y HN 0.213 nan 8.280 nan 0.000 0.522 195 R N 0.545 121.134 120.500 0.148 0.000 2.091 195 R HA -0.178 4.166 4.340 0.006 0.000 0.238 195 R C 1.864 178.184 176.300 0.034 0.000 1.136 195 R CA 1.677 57.828 56.100 0.085 0.000 0.959 195 R CB -0.007 30.329 30.300 0.060 0.000 0.856 195 R HN 0.221 nan 8.270 nan 0.000 0.437 196 E N 0.268 120.472 120.200 0.007 0.000 2.072 196 E HA -0.114 4.239 4.350 0.006 0.000 0.191 196 E C 1.835 178.423 176.600 -0.021 0.000 0.985 196 E CA 1.264 57.654 56.400 -0.017 0.000 0.801 196 E CB -0.280 29.404 29.700 -0.028 0.000 0.750 196 E HN 0.446 nan 8.360 nan 0.000 0.452 197 A N 1.230 124.040 122.820 -0.016 0.000 1.933 197 A HA -0.064 4.259 4.320 0.006 0.000 0.218 197 A C 2.360 179.943 177.584 -0.003 0.000 1.175 197 A CA 1.949 53.981 52.037 -0.008 0.000 0.628 197 A CB -0.444 18.558 19.000 0.004 0.000 0.814 197 A HN 0.254 nan 8.150 nan 0.000 0.444 198 A N -0.287 122.541 122.820 0.014 0.000 1.929 198 A HA -0.082 4.242 4.320 0.006 0.000 0.216 198 A C 2.210 179.743 177.584 -0.085 0.000 1.176 198 A CA 1.249 53.276 52.037 -0.018 0.000 0.628 198 A CB -0.408 18.602 19.000 0.016 0.000 0.816 198 A HN 0.525 nan 8.150 nan 0.000 0.444 199 R N -0.949 119.497 120.500 -0.090 0.000 2.096 199 R HA -0.134 4.210 4.340 0.006 0.000 0.235 199 R C 2.122 178.334 176.300 -0.147 0.000 1.127 199 R CA 1.481 57.483 56.100 -0.162 0.000 0.968 199 R CB -0.565 29.667 30.300 -0.113 0.000 0.861 199 R HN 0.532 nan 8.270 nan 0.000 0.440 200 L N 1.321 122.497 121.223 -0.078 0.000 2.017 200 L HA -0.161 4.183 4.340 0.006 0.000 0.208 200 L C 2.190 179.033 176.870 -0.045 0.000 1.073 200 L CA 1.924 56.736 54.840 -0.046 0.000 0.745 200 L CB -0.594 41.456 42.059 -0.015 0.000 0.894 200 L HN 0.145 nan 8.230 nan 0.000 0.432 201 E N -0.185 119.989 120.200 -0.043 0.000 2.058 201 E HA -0.271 4.083 4.350 0.006 0.000 0.194 201 E C 2.236 178.800 176.600 -0.059 0.000 0.997 201 E CA 2.093 58.485 56.400 -0.014 0.000 0.801 201 E CB -0.311 29.394 29.700 0.008 0.000 0.746 201 E HN 0.662 nan 8.360 nan 0.000 0.450 202 I N 1.461 121.933 120.570 -0.163 0.000 2.151 202 I HA -0.349 3.824 4.170 0.006 0.000 0.243 202 I C 2.173 178.142 176.117 -0.247 0.000 1.080 202 I CA 1.217 62.336 61.300 -0.301 0.000 1.339 202 I CB -0.424 37.197 38.000 -0.631 0.000 1.039 202 I HN 0.194 nan 8.210 nan 0.000 0.409 203 N N 0.401 118.982 118.700 -0.199 0.000 2.166 203 N HA -0.131 4.613 4.740 0.006 0.000 0.186 203 N C 1.885 177.383 175.510 -0.019 0.000 1.019 203 N CA 1.231 54.214 53.050 -0.111 0.000 0.856 203 N CB -0.528 37.910 38.487 -0.081 0.000 0.993 203 N HN 0.211 nan 8.380 nan 0.000 0.426 204 V N 1.611 121.529 119.914 0.007 0.000 2.307 204 V HA -0.139 3.984 4.120 0.006 0.000 0.245 204 V C 2.376 178.422 176.094 -0.081 0.000 1.045 204 V CA 1.128 63.444 62.300 0.027 0.000 1.024 204 V CB -0.539 31.273 31.823 -0.018 0.000 0.651 204 V HN 0.203 nan 8.190 nan 0.000 0.449 205 L N -0.567 120.594 121.223 -0.103 0.000 2.131 205 L HA -0.177 4.167 4.340 0.006 0.000 0.210 205 L C 2.553 179.395 176.870 -0.047 0.000 1.092 205 L CA 1.566 56.342 54.840 -0.106 0.000 0.759 205 L CB -0.598 41.448 42.059 -0.020 0.000 0.903 205 L HN 0.287 nan 8.230 nan 0.000 0.435 206 K N 0.239 120.620 120.400 -0.032 0.000 2.025 206 K HA -0.150 4.174 4.320 0.006 0.000 0.207 206 K C 2.158 178.768 176.600 0.015 0.000 1.049 206 K CA 1.240 57.530 56.287 0.004 0.000 0.933 206 K CB -0.028 32.469 32.500 -0.005 0.000 0.714 206 K HN 0.234 nan 8.250 nan 0.000 0.438 207 K N 0.716 121.129 120.400 0.021 0.000 2.057 207 K HA -0.083 4.241 4.320 0.006 0.000 0.207 207 K C 2.100 178.735 176.600 0.058 0.000 1.049 207 K CA 1.180 57.496 56.287 0.048 0.000 0.931 207 K CB -0.131 32.439 32.500 0.117 0.000 0.714 207 K HN 0.094 nan 8.250 nan 0.000 0.440 208 I N 0.920 121.503 120.570 0.022 0.000 2.179 208 I HA -0.325 3.849 4.170 0.006 0.000 0.242 208 I C 2.534 178.709 176.117 0.098 0.000 1.088 208 I CA 1.148 62.470 61.300 0.037 0.000 1.357 208 I CB -0.227 37.705 38.000 -0.113 0.000 1.051 208 I HN -0.027 nan 8.210 nan 0.000 0.409 209 K N 0.348 120.778 120.400 0.050 0.000 2.103 209 K HA -0.182 4.142 4.320 0.006 0.000 0.207 209 K C 2.214 178.853 176.600 0.065 0.000 1.048 209 K CA 1.672 57.993 56.287 0.057 0.000 0.930 209 K CB -0.464 32.066 32.500 0.049 0.000 0.716 209 K HN 0.449 nan 8.250 nan 0.000 0.444 210 E N -0.532 119.704 120.200 0.060 0.000 2.106 210 E HA -0.118 4.235 4.350 0.006 0.000 0.192 210 E C 2.341 178.985 176.600 0.074 0.000 0.984 210 E CA 1.458 57.890 56.400 0.053 0.000 0.806 210 E CB -0.214 29.506 29.700 0.034 0.000 0.750 210 E HN 0.548 nan 8.360 nan 0.000 0.458 211 K N -0.023 120.445 120.400 0.113 0.000 2.067 211 K HA 0.012 4.335 4.320 0.006 0.000 0.203 211 K C 1.152 177.880 176.600 0.213 0.000 1.048 211 K CA 1.025 57.413 56.287 0.169 0.000 0.954 211 K CB -0.215 32.391 32.500 0.177 0.000 0.737 211 K HN 0.303 nan 8.250 nan 0.000 0.444 212 D N 0.302 120.821 120.400 0.199 0.000 2.518 212 D HA 0.268 4.912 4.640 0.006 0.000 0.230 212 D C 0.886 177.217 176.300 0.051 0.000 1.138 212 D CA 0.083 54.119 54.000 0.060 0.000 0.964 212 D CB 0.724 41.440 40.800 -0.140 0.000 1.011 212 D HN 0.182 nan 8.370 nan 0.000 0.517 213 K N 1.672 122.107 120.400 0.058 0.000 2.031 213 K HA -0.072 4.251 4.320 0.006 0.000 0.205 213 K C 1.969 178.580 176.600 0.018 0.000 1.049 213 K CA 1.707 58.017 56.287 0.040 0.000 0.939 213 K CB -1.303 31.222 32.500 0.042 0.000 0.717 213 K HN 0.466 nan 8.250 nan 0.000 0.438 214 E N -0.352 119.853 120.200 0.007 0.000 2.338 214 E HA 0.010 4.363 4.350 0.006 0.000 0.197 214 E C 1.370 177.934 176.600 -0.059 0.000 1.007 214 E CA 1.909 58.293 56.400 -0.027 0.000 0.849 214 E CB -1.740 27.934 29.700 -0.043 0.000 0.774 214 E HN 1.659 nan 8.360 nan 0.000 0.506 215 N N -2.475 116.188 118.700 -0.060 0.000 2.747 215 N HA -0.182 4.562 4.740 0.006 0.000 0.249 215 N C 1.220 176.637 175.510 -0.155 0.000 1.107 215 N CA 2.176 55.181 53.050 -0.076 0.000 0.707 215 N CB -2.753 35.716 38.487 -0.030 0.000 1.054 215 N HN 1.387 nan 8.380 nan 0.000 0.555 216 K N -1.025 119.202 120.400 -0.289 0.000 2.374 216 K HA 0.597 4.920 4.320 0.006 0.000 0.196 216 K C 0.799 176.939 176.600 -0.768 0.000 1.023 216 K CA 0.922 56.909 56.287 -0.499 0.000 1.103 216 K CB -0.342 31.806 32.500 -0.588 0.000 0.848 216 K HN 0.789 nan 8.250 nan 0.000 0.528 217 F N 1.094 120.776 119.950 -0.446 0.000 2.798 217 F HA 0.353 4.883 4.527 0.005 0.000 0.291 217 F C 0.409 176.016 175.800 -0.322 0.000 1.174 217 F CA -0.917 56.714 58.000 -0.616 0.000 1.392 217 F CB -0.347 37.802 39.000 -1.417 0.000 0.966 217 F HN 0.007 nan 8.300 nan 0.000 0.509 218 L N -1.343 119.820 121.223 -0.101 0.000 3.781 218 L HA -0.326 4.017 4.340 0.006 0.000 0.426 218 L C -0.388 176.516 176.870 0.056 0.000 1.197 218 L CA -0.212 54.617 54.840 -0.018 0.000 0.907 218 L CB -2.921 39.137 42.059 -0.002 0.000 1.812 218 L HN 0.283 nan 8.230 nan 0.000 0.956 219 C N -0.231 119.121 119.300 0.087 0.000 2.435 219 C HA 0.617 5.081 4.460 0.006 0.000 0.333 219 C C 1.128 176.207 174.990 0.149 0.000 1.202 219 C CA -0.758 58.374 59.018 0.189 0.000 1.830 219 C CB 1.565 29.432 27.740 0.211 0.000 2.326 219 C HN 0.326 nan 8.230 nan 0.000 0.507 220 V N 1.869 121.894 119.914 0.184 0.000 2.752 220 V HA 0.096 4.219 4.120 0.006 0.000 0.306 220 V C -0.165 176.065 176.094 0.227 0.000 1.099 220 V CA 0.050 62.426 62.300 0.128 0.000 1.240 220 V CB -0.225 31.561 31.823 -0.063 0.000 0.887 220 V HN 0.677 nan 8.190 nan 0.000 0.499 221 L N 6.416 127.785 121.223 0.243 0.000 2.287 221 L HA 0.487 4.831 4.340 0.006 0.000 0.280 221 L C 0.078 177.119 176.870 0.286 0.000 1.055 221 L CA -0.457 54.513 54.840 0.217 0.000 0.863 221 L CB 0.885 43.022 42.059 0.131 0.000 1.245 221 L HN 0.934 nan 8.230 nan 0.000 0.432 222 M N 3.172 122.907 119.600 0.225 0.000 2.268 222 M HA 0.042 4.526 4.480 0.006 0.000 0.349 222 M C 0.842 177.149 176.300 0.012 0.000 1.485 222 M CA 0.535 55.827 55.300 -0.014 0.000 1.094 222 M CB 0.984 33.533 32.600 -0.084 0.000 1.843 222 M HN 0.813 nan 8.290 nan 0.000 0.460 223 S N 2.826 118.514 115.700 -0.020 0.000 2.456 223 S HA 0.086 4.560 4.470 0.006 0.000 0.224 223 S C -0.065 174.571 174.600 0.059 0.000 1.035 223 S CA 0.559 58.786 58.200 0.044 0.000 0.940 223 S CB 0.221 63.465 63.200 0.074 0.000 0.799 223 S HN 0.923 nan 8.310 nan 0.000 0.508 224 D N -1.227 119.193 120.400 0.034 0.000 2.710 224 D HA 0.377 5.021 4.640 0.006 0.000 0.276 224 D C -1.978 174.393 176.300 0.119 0.000 1.267 224 D CA -0.505 53.549 54.000 0.090 0.000 0.772 224 D CB 0.976 41.884 40.800 0.181 0.000 1.299 224 D HN 0.301 nan 8.370 nan 0.000 0.421 225 W N 1.470 122.794 121.300 0.039 0.000 3.248 225 W HA 0.663 5.327 4.660 0.006 0.000 0.311 225 W C -2.040 174.575 176.519 0.160 0.000 1.258 225 W CA -1.254 56.060 57.345 -0.052 0.000 1.191 225 W CB 0.255 29.655 29.460 -0.100 0.000 1.389 225 W HN 0.428 nan 8.180 nan 0.000 0.561 226 F N 0.319 120.413 119.950 0.239 0.000 2.719 226 F HA 0.437 4.967 4.527 0.006 0.000 0.309 226 F C -1.564 174.404 175.800 0.279 0.000 1.138 226 F CA -1.267 56.794 58.000 0.102 0.000 0.943 226 F CB 1.068 40.060 39.000 -0.012 0.000 1.304 226 F HN 0.301 nan 8.300 nan 0.000 0.445 227 N N 1.780 120.745 118.700 0.441 0.000 2.437 227 N HA 0.291 5.034 4.740 0.006 0.000 0.259 227 N C -2.005 173.758 175.510 0.421 0.000 0.983 227 N CA -0.393 52.862 53.050 0.341 0.000 0.937 227 N CB 0.991 39.629 38.487 0.253 0.000 1.122 227 N HN 0.718 nan 8.380 nan 0.000 0.499 228 F N 4.571 124.696 119.950 0.291 0.000 2.359 228 F HA 0.276 4.807 4.527 0.006 0.000 0.369 228 F C 0.022 175.997 175.800 0.292 0.000 1.084 228 F CA -0.335 57.839 58.000 0.290 0.000 1.096 228 F CB -0.137 39.170 39.000 0.511 0.000 1.335 228 F HN 0.714 nan 8.300 nan 0.000 0.457 229 H N 3.186 122.216 119.070 -0.067 0.000 2.713 229 H HA -0.141 4.418 4.556 0.006 0.000 0.311 229 H C 1.357 176.655 175.328 -0.050 0.000 1.175 229 H CA 1.104 57.092 56.048 -0.101 0.000 1.143 229 H CB -1.197 28.421 29.762 -0.241 0.000 1.434 229 H HN 1.094 nan 8.280 nan 0.000 0.418 230 G N -1.251 107.570 108.800 0.035 0.000 2.213 230 G HA2 -0.287 3.676 3.960 0.006 0.000 0.236 230 G HA3 -0.287 3.676 3.960 0.006 0.000 0.236 230 G C -0.083 174.753 174.900 -0.108 0.000 0.991 230 G CA 0.126 45.186 45.100 -0.066 0.000 0.629 230 G HN 0.651 nan 8.290 nan 0.000 0.517 231 H N 1.069 120.256 119.070 0.196 0.000 2.594 231 H HA 0.450 5.010 4.556 0.006 0.000 0.304 231 H C 0.624 176.048 175.328 0.161 0.000 1.068 231 H CA -0.366 55.799 56.048 0.195 0.000 1.308 231 H CB 0.842 30.766 29.762 0.270 0.000 1.409 231 H HN 0.105 nan 8.280 nan 0.000 0.460 232 M N 2.468 122.184 119.600 0.193 0.000 2.233 232 M HA 0.108 4.592 4.480 0.006 0.000 0.350 232 M C 0.081 176.370 176.300 -0.018 0.000 1.176 232 M CA -0.231 55.129 55.300 0.100 0.000 1.150 232 M CB 0.122 32.766 32.600 0.073 0.000 1.530 232 M HN 0.529 nan 8.290 nan 0.000 0.459 233 C N 5.163 124.306 119.300 -0.262 0.000 2.482 233 C HA 0.701 5.165 4.460 0.006 0.000 0.317 233 C C -0.086 174.600 174.990 -0.506 0.000 1.197 233 C CA -0.985 57.707 59.018 -0.543 0.000 1.432 233 C CB 0.788 27.804 27.740 -1.208 0.000 2.062 233 C HN 0.794 nan 8.230 nan 0.000 0.471 234 I N 2.961 123.325 120.570 -0.343 0.000 2.411 234 I HA 0.526 4.699 4.170 0.006 0.000 0.284 234 I C 0.424 176.231 176.117 -0.518 0.000 1.012 234 I CA -0.171 60.889 61.300 -0.400 0.000 1.119 234 I CB 1.214 38.968 38.000 -0.410 0.000 1.261 234 I HN 0.739 nan 8.210 nan 0.000 0.448 235 A N 6.744 129.293 122.820 -0.451 0.000 2.328 235 A HA 0.812 5.136 4.320 0.006 0.000 0.284 235 A C -0.958 176.395 177.584 -0.385 0.000 1.160 235 A CA 0.079 51.941 52.037 -0.292 0.000 0.818 235 A CB 0.182 19.100 19.000 -0.136 0.000 1.087 235 A HN 0.563 nan 8.150 nan 0.000 0.504 236 F N -0.210 119.760 119.950 0.032 0.000 2.611 236 F HA 0.393 4.924 4.527 0.006 0.000 0.324 236 F C 0.562 176.395 175.800 0.054 0.000 1.061 236 F CA -0.682 57.346 58.000 0.047 0.000 0.954 236 F CB 1.542 40.565 39.000 0.038 0.000 1.301 236 F HN 0.652 nan 8.300 nan 0.000 0.482 237 E N 1.759 122.122 120.200 0.271 0.000 2.366 237 E HA 0.127 4.481 4.350 0.006 0.000 0.266 237 E C -0.754 175.936 176.600 0.149 0.000 1.015 237 E CA -0.632 55.868 56.400 0.166 0.000 0.906 237 E CB 0.817 30.593 29.700 0.127 0.000 0.979 237 E HN 0.514 nan 8.360 nan 0.000 0.443 238 L N 5.915 127.208 121.223 0.116 0.000 2.559 238 L HA 0.057 4.401 4.340 0.006 0.000 0.274 238 L C -0.903 176.011 176.870 0.074 0.000 1.205 238 L CA 0.973 55.869 54.840 0.093 0.000 0.907 238 L CB 0.090 42.194 42.059 0.076 0.000 1.153 238 L HN 0.519 nan 8.230 nan 0.000 0.490 239 L N 3.902 125.165 121.223 0.066 0.000 2.235 239 L HA 0.753 5.097 4.340 0.006 0.000 0.260 239 L C 0.888 177.807 176.870 0.082 0.000 1.025 239 L CA -0.639 54.239 54.840 0.064 0.000 0.836 239 L CB 1.305 43.388 42.059 0.039 0.000 1.395 239 L HN 0.689 nan 8.230 nan 0.000 0.443 240 G N -0.549 108.319 108.800 0.114 0.000 2.509 240 G HA2 0.312 4.276 3.960 0.006 0.000 0.269 240 G HA3 0.312 4.276 3.960 0.006 0.000 0.269 240 G C -0.604 174.408 174.900 0.186 0.000 1.416 240 G CA -0.669 44.526 45.100 0.158 0.000 1.052 240 G HN 0.453 nan 8.290 nan 0.000 0.542 241 K N 0.431 120.990 120.400 0.264 0.000 2.380 241 K HA 0.021 4.345 4.320 0.006 0.000 0.267 241 K C 0.318 177.067 176.600 0.247 0.000 0.990 241 K CA 0.084 56.534 56.287 0.271 0.000 0.946 241 K CB 0.311 33.021 32.500 0.350 0.000 0.937 241 K HN 0.665 nan 8.250 nan 0.000 0.491 242 N N -0.676 118.126 118.700 0.170 0.000 2.444 242 N HA -0.054 4.690 4.740 0.006 0.000 0.255 242 N C 0.838 176.422 175.510 0.124 0.000 1.255 242 N CA -0.047 53.054 53.050 0.085 0.000 0.933 242 N CB 0.602 39.148 38.487 0.099 0.000 1.143 242 N HN 0.586 nan 8.380 nan 0.000 0.453 243 T N -2.439 112.092 114.554 -0.039 0.000 2.929 243 T HA -0.206 4.148 4.350 0.006 0.000 0.271 243 T C 1.225 176.152 174.700 0.380 0.000 1.085 243 T CA 0.818 62.942 62.100 0.041 0.000 1.125 243 T CB -0.648 68.087 68.868 -0.220 0.000 0.874 243 T HN 0.518 nan 8.240 nan 0.000 0.494 244 F N 2.282 122.362 119.950 0.216 0.000 2.128 244 F HA 0.116 4.646 4.527 0.006 0.000 0.295 244 F C 2.357 178.252 175.800 0.159 0.000 1.100 244 F CA 1.083 59.221 58.000 0.230 0.000 1.260 244 F CB -0.172 38.944 39.000 0.193 0.000 1.009 244 F HN -0.010 nan 8.300 nan 0.000 0.476 245 E N -0.016 120.279 120.200 0.159 0.000 2.153 245 E HA -0.239 4.115 4.350 0.006 0.000 0.194 245 E C 2.137 178.691 176.600 -0.076 0.000 0.988 245 E CA 1.183 57.588 56.400 0.007 0.000 0.811 245 E CB -0.861 28.926 29.700 0.145 0.000 0.746 245 E HN 0.530 nan 8.360 nan 0.000 0.466 246 F N 0.869 120.819 119.950 -0.000 0.000 2.146 246 F HA -0.169 4.363 4.527 0.008 0.000 0.298 246 F C 2.206 177.860 175.800 -0.243 0.000 1.096 246 F CA 0.716 58.713 58.000 -0.005 0.000 1.275 246 F CB -0.065 39.144 39.000 0.350 0.000 1.008 246 F HN 0.007 nan 8.300 nan 0.000 0.480 247 L N 0.973 122.134 121.223 -0.103 0.000 2.017 247 L HA -0.194 4.150 4.340 0.006 0.000 0.208 247 L C 2.434 178.754 176.870 -0.918 0.000 1.073 247 L CA 1.925 56.512 54.840 -0.423 0.000 0.745 247 L CB -0.973 40.976 42.059 -0.184 0.000 0.894 247 L HN 0.115 nan 8.230 nan 0.000 0.432 248 K N -0.469 119.246 120.400 -1.143 0.000 2.063 248 K HA -0.217 4.107 4.320 0.006 0.000 0.208 248 K C 1.891 177.998 176.600 -0.822 0.000 1.048 248 K CA 1.936 57.391 56.287 -1.386 0.000 0.928 248 K CB -0.114 31.826 32.500 -0.934 0.000 0.713 248 K HN 0.469 nan 8.250 nan 0.000 0.442 249 E N -0.108 119.721 120.200 -0.620 0.000 2.418 249 E HA -0.111 4.243 4.350 0.006 0.000 0.197 249 E C 0.802 177.043 176.600 -0.598 0.000 1.026 249 E CA 0.329 56.415 56.400 -0.522 0.000 0.862 249 E CB 0.086 29.502 29.700 -0.472 0.000 0.799 249 E HN 0.199 nan 8.360 nan 0.000 0.518 250 N N 0.937 119.234 118.700 -0.671 0.000 2.251 250 N HA -0.038 4.705 4.740 0.006 0.000 0.217 250 N C -0.278 174.988 175.510 -0.405 0.000 1.124 250 N CA -0.013 52.697 53.050 -0.568 0.000 0.843 250 N CB -0.121 38.014 38.487 -0.587 0.000 1.024 250 N HN -0.057 nan 8.380 nan 0.000 0.501 251 N N 0.475 118.930 118.700 -0.407 0.000 2.721 251 N HA -0.275 4.469 4.740 0.006 0.000 0.249 251 N C -0.806 174.662 175.510 -0.071 0.000 1.072 251 N CA 0.841 53.759 53.050 -0.219 0.000 0.710 251 N CB -1.804 36.625 38.487 -0.098 0.000 0.993 251 N HN 0.329 nan 8.380 nan 0.000 0.547 252 F N -3.431 116.425 119.950 -0.155 0.000 2.914 252 F HA -0.312 4.218 4.527 0.006 0.000 0.304 252 F C 0.799 176.538 175.800 -0.101 0.000 0.712 252 F CA 1.200 59.139 58.000 -0.103 0.000 1.211 252 F CB -1.886 37.106 39.000 -0.013 0.000 1.515 252 F HN 0.371 nan 8.300 nan 0.000 0.350 253 Q N 2.819 122.567 119.800 -0.087 0.000 2.271 253 Q HA 0.152 4.496 4.340 0.006 0.000 0.273 253 Q C -1.755 174.142 176.000 -0.171 0.000 1.051 253 Q CA -1.549 54.190 55.803 -0.107 0.000 0.901 253 Q CB 0.545 29.199 28.738 -0.139 0.000 1.174 253 Q HN 0.047 nan 8.270 nan 0.000 0.385 254 P HA -0.084 nan 4.420 nan 0.000 0.271 254 P C -1.061 176.153 177.300 -0.144 0.000 1.244 254 P CA 0.102 63.121 63.100 -0.134 0.000 0.793 254 P CB 0.490 32.105 31.700 -0.142 0.000 0.984 255 Y N 0.092 120.414 120.300 0.037 0.000 2.336 255 Y HA 0.240 4.794 4.550 0.007 0.000 0.331 255 Y C -1.357 174.538 175.900 -0.008 0.000 1.211 255 Y CA -1.740 56.383 58.100 0.040 0.000 1.346 255 Y CB -0.761 37.746 38.460 0.079 0.000 1.271 255 Y HN 0.298 nan 8.280 nan 0.000 0.538 256 P HA -0.016 nan 4.420 nan 0.000 0.272 256 P C 0.662 178.033 177.300 0.118 0.000 1.230 256 P CA -0.397 62.697 63.100 -0.009 0.000 0.788 256 P CB 0.847 32.435 31.700 -0.186 0.000 0.949 257 L N 4.268 125.591 121.223 0.168 0.000 2.034 257 L HA -0.161 4.183 4.340 0.006 0.000 0.217 257 L C -0.966 176.005 176.870 0.170 0.000 1.077 257 L CA 2.794 57.754 54.840 0.199 0.000 0.769 257 L CB -2.291 39.810 42.059 0.069 0.000 0.890 257 L HN 0.396 nan 8.230 nan 0.000 0.435 258 P HA -0.152 nan 4.420 nan 0.000 0.218 258 P C 1.175 178.630 177.300 0.259 0.000 1.148 258 P CA 1.659 64.837 63.100 0.130 0.000 0.822 258 P CB -0.214 31.554 31.700 0.114 0.000 0.784 259 H N -1.501 117.626 119.070 0.094 0.000 2.403 259 H HA -0.016 4.543 4.556 0.005 0.000 0.298 259 H C 1.783 177.143 175.328 0.054 0.000 1.059 259 H CA 0.558 56.650 56.048 0.075 0.000 1.363 259 H CB -0.159 29.654 29.762 0.084 0.000 1.410 259 H HN -0.082 nan 8.280 nan 0.000 0.528 260 V N 1.083 121.154 119.914 0.263 0.000 2.358 260 V HA -0.235 3.889 4.120 0.006 0.000 0.246 260 V C 2.526 178.817 176.094 0.328 0.000 1.047 260 V CA 1.599 64.063 62.300 0.273 0.000 1.035 260 V CB -0.459 31.572 31.823 0.347 0.000 0.658 260 V HN 0.350 nan 8.190 nan 0.000 0.452 261 R N -0.606 120.074 120.500 0.301 0.000 2.070 261 R HA -0.210 4.133 4.340 0.006 0.000 0.233 261 R C 2.477 178.967 176.300 0.315 0.000 1.137 261 R CA 2.058 58.274 56.100 0.194 0.000 0.945 261 R CB -0.514 29.629 30.300 -0.262 0.000 0.845 261 R HN 0.706 nan 8.270 nan 0.000 0.430 262 H N -0.316 118.816 119.070 0.104 0.000 2.389 262 H HA -0.079 4.481 4.556 0.006 0.000 0.299 262 H C 2.061 177.467 175.328 0.130 0.000 1.081 262 H CA 1.686 57.782 56.048 0.080 0.000 1.345 262 H CB 0.114 29.872 29.762 -0.006 0.000 1.393 262 H HN 0.229 nan 8.280 nan 0.000 0.520 263 M N 0.069 119.695 119.600 0.045 0.000 2.132 263 M HA -0.088 4.395 4.480 0.006 0.000 0.263 263 M C 2.838 179.206 176.300 0.112 0.000 1.065 263 M CA 1.271 56.548 55.300 -0.039 0.000 1.122 263 M CB -0.043 32.492 32.600 -0.108 0.000 1.365 263 M HN 0.328 nan 8.290 nan 0.000 0.411 264 A N -0.121 122.867 122.820 0.281 0.000 1.851 264 A HA -0.244 4.079 4.320 0.006 0.000 0.216 264 A C 2.036 179.796 177.584 0.293 0.000 1.195 264 A CA 1.733 53.992 52.037 0.371 0.000 0.622 264 A CB -1.309 18.064 19.000 0.622 0.000 0.831 264 A HN 0.561 nan 8.150 nan 0.000 0.444 265 Y N 0.724 121.054 120.300 0.049 0.000 2.151 265 Y HA -0.308 4.247 4.550 0.007 0.000 0.284 265 Y C 2.535 178.371 175.900 -0.107 0.000 1.166 265 Y CA 2.459 60.279 58.100 -0.468 0.000 1.163 265 Y CB -0.480 37.685 38.460 -0.493 0.000 0.974 265 Y HN 0.485 nan 8.280 nan 0.000 0.511 266 Q N -0.492 119.308 119.800 0.000 0.000 2.083 266 Q HA -0.132 4.211 4.340 0.006 0.000 0.198 266 Q C 2.365 178.370 176.000 0.008 0.000 0.969 266 Q CA 1.617 57.427 55.803 0.012 0.000 0.838 266 Q CB -0.176 28.528 28.738 -0.058 0.000 0.900 266 Q HN 0.499 nan 8.270 nan 0.000 0.436 267 L N -0.251 120.971 121.223 -0.000 0.000 2.017 267 L HA -0.247 4.097 4.340 0.006 0.000 0.208 267 L C 2.594 179.449 176.870 -0.024 0.000 1.073 267 L CA 0.873 55.703 54.840 -0.017 0.000 0.745 267 L CB -0.542 41.512 42.059 -0.009 0.000 0.894 267 L HN 0.377 nan 8.230 nan 0.000 0.432 268 C N -0.949 118.349 119.300 -0.003 0.000 2.398 268 C HA -0.253 4.211 4.460 0.006 0.000 0.276 268 C C 2.827 177.800 174.990 -0.028 0.000 1.222 268 C CA 1.378 60.393 59.018 -0.004 0.000 1.746 268 C CB -1.140 26.619 27.740 0.031 0.000 2.039 268 C HN 0.606 nan 8.230 nan 0.000 0.470 269 H N 1.126 120.094 119.070 -0.169 0.000 2.321 269 H HA -0.031 4.529 4.556 0.007 0.000 0.300 269 H C 2.151 177.470 175.328 -0.015 0.000 1.087 269 H CA 2.194 58.163 56.048 -0.131 0.000 1.319 269 H CB -0.324 29.293 29.762 -0.242 0.000 1.379 269 H HN 0.331 nan 8.280 nan 0.000 0.501 270 A N 0.918 123.675 122.820 -0.105 0.000 1.902 270 A HA -0.086 4.238 4.320 0.006 0.000 0.217 270 A C 2.299 179.868 177.584 -0.026 0.000 1.181 270 A CA 1.498 53.499 52.037 -0.061 0.000 0.623 270 A CB -0.589 18.418 19.000 0.012 0.000 0.818 270 A HN 0.460 nan 8.150 nan 0.000 0.443 271 L N -0.774 120.373 121.223 -0.127 0.000 2.240 271 L HA -0.021 4.323 4.340 0.006 0.000 0.211 271 L C 2.497 179.057 176.870 -0.518 0.000 1.106 271 L CA 1.687 56.331 54.840 -0.326 0.000 0.793 271 L CB -1.138 40.707 42.059 -0.357 0.000 0.927 271 L HN 0.520 nan 8.230 nan 0.000 0.446 272 R N 0.472 120.819 120.500 -0.254 0.000 2.081 272 R HA -0.234 4.110 4.340 0.006 0.000 0.235 272 R C 2.316 178.547 176.300 -0.115 0.000 1.131 272 R CA 1.600 57.623 56.100 -0.128 0.000 0.960 272 R CB -0.907 29.384 30.300 -0.016 0.000 0.856 272 R HN 0.236 nan 8.270 nan 0.000 0.436 273 F N 0.623 120.387 119.950 -0.309 0.000 2.075 273 F HA -0.111 4.419 4.527 0.005 0.000 0.297 273 F C 1.569 177.191 175.800 -0.298 0.000 1.113 273 F CA 1.727 59.450 58.000 -0.462 0.000 1.218 273 F CB -0.518 37.987 39.000 -0.825 0.000 0.984 273 F HN 0.046 nan 8.300 nan 0.000 0.472 274 L N -0.052 120.804 121.223 -0.612 0.000 2.046 274 L HA -0.246 4.097 4.340 0.006 0.000 0.208 274 L C 2.614 179.338 176.870 -0.242 0.000 1.077 274 L CA 1.884 56.385 54.840 -0.564 0.000 0.747 274 L CB -1.225 40.728 42.059 -0.176 0.000 0.896 274 L HN 0.290 nan 8.230 nan 0.000 0.432 275 H N -0.583 118.368 119.070 -0.199 0.000 2.353 275 H HA -0.150 4.410 4.556 0.006 0.000 0.300 275 H C 2.451 177.702 175.328 -0.127 0.000 1.090 275 H CA 0.914 56.895 56.048 -0.113 0.000 1.327 275 H CB 0.144 29.881 29.762 -0.042 0.000 1.383 275 H HN 0.498 nan 8.280 nan 0.000 0.508 276 E N 1.644 121.817 120.200 -0.045 0.000 2.265 276 E HA -0.121 4.233 4.350 0.006 0.000 0.196 276 E C 1.424 177.949 176.600 -0.126 0.000 0.996 276 E CA 1.028 57.379 56.400 -0.083 0.000 0.832 276 E CB -0.307 29.323 29.700 -0.116 0.000 0.756 276 E HN 0.517 nan 8.360 nan 0.000 0.491 277 N N 0.210 118.779 118.700 -0.219 0.000 2.279 277 N HA 0.036 4.779 4.740 0.006 0.000 0.226 277 N C -0.414 175.078 175.510 -0.029 0.000 1.126 277 N CA 0.616 53.558 53.050 -0.181 0.000 0.846 277 N CB 1.156 39.419 38.487 -0.373 0.000 1.050 277 N HN 0.270 nan 8.380 nan 0.000 0.502 278 Q N -0.607 119.189 119.800 -0.008 0.000 2.468 278 Q HA -0.190 4.153 4.340 0.006 0.000 0.289 278 Q C -0.519 175.513 176.000 0.053 0.000 1.299 278 Q CA 0.603 56.440 55.803 0.057 0.000 0.838 278 Q CB -2.461 26.341 28.738 0.107 0.000 1.195 278 Q HN 0.486 nan 8.270 nan 0.000 0.456 279 L N -0.893 120.281 121.223 -0.082 0.000 2.388 279 L HA 0.837 5.181 4.340 0.006 0.000 0.264 279 L C -0.322 176.525 176.870 -0.038 0.000 0.998 279 L CA -0.009 54.678 54.840 -0.256 0.000 0.817 279 L CB 2.806 44.572 42.059 -0.488 0.000 1.338 279 L HN 0.210 nan 8.230 nan 0.000 0.414 280 T N 2.684 117.220 114.554 -0.031 0.000 2.840 280 T HA 0.268 4.622 4.350 0.006 0.000 0.287 280 T C 0.546 175.293 174.700 0.078 0.000 0.991 280 T CA -0.197 61.966 62.100 0.105 0.000 0.964 280 T CB 0.988 69.959 68.868 0.172 0.000 0.954 280 T HN 0.640 nan 8.240 nan 0.000 0.438 281 H N 3.543 122.640 119.070 0.044 0.000 2.270 281 H HA -0.170 4.390 4.556 0.007 0.000 0.299 281 H C 1.922 177.172 175.328 -0.129 0.000 1.077 281 H CA 3.195 59.212 56.048 -0.051 0.000 1.294 281 H CB 0.087 29.785 29.762 -0.106 0.000 1.371 281 H HN 0.985 nan 8.280 nan 0.000 0.491 282 T N -2.502 112.092 114.554 0.068 0.000 8.650 282 T HA -0.270 4.084 4.350 0.006 0.000 0.321 282 T C 0.442 175.114 174.700 -0.046 0.000 2.013 282 T CA 1.856 63.877 62.100 -0.132 0.000 3.192 282 T CB -1.996 66.639 68.868 -0.389 0.000 2.061 282 T HN 0.474 nan 8.240 nan 0.000 1.035 283 D N 0.930 121.438 120.400 0.180 0.000 2.957 283 D HA 0.479 5.122 4.640 0.006 0.000 0.352 283 D C 0.084 176.344 176.300 -0.067 0.000 1.352 283 D CA -0.559 53.474 54.000 0.054 0.000 0.831 283 D CB -0.169 40.635 40.800 0.007 0.000 1.147 283 D HN 0.727 nan 8.370 nan 0.000 0.467 284 L N 1.796 122.876 121.223 -0.238 0.000 2.367 284 L HA 0.352 4.696 4.340 0.006 0.000 0.275 284 L C 0.426 177.019 176.870 -0.462 0.000 1.129 284 L CA 0.196 54.759 54.840 -0.461 0.000 0.839 284 L CB 0.549 42.357 42.059 -0.418 0.000 1.133 284 L HN 0.146 nan 8.230 nan 0.000 0.453 285 K N 2.035 122.101 120.400 -0.557 0.000 2.625 285 K HA 0.376 4.700 4.320 0.006 0.000 0.284 285 K C -2.845 173.476 176.600 -0.465 0.000 0.984 285 K CA -1.461 54.293 56.287 -0.888 0.000 0.865 285 K CB 1.382 33.290 32.500 -0.987 0.000 1.468 285 K HN -0.076 nan 8.250 nan 0.000 0.407 286 P HA -0.229 nan 4.420 nan 0.000 0.216 286 P C 0.929 178.269 177.300 0.066 0.000 1.150 286 P CA 1.458 64.576 63.100 0.030 0.000 0.843 286 P CB 0.190 32.074 31.700 0.307 0.000 0.787 287 E N -0.893 119.321 120.200 0.024 0.000 2.209 287 E HA -0.185 4.169 4.350 0.006 0.000 0.196 287 E C 0.899 177.488 176.600 -0.019 0.000 0.993 287 E CA 0.916 57.340 56.400 0.041 0.000 0.819 287 E CB -0.320 29.349 29.700 -0.052 0.000 0.745 287 E HN 0.139 nan 8.360 nan 0.000 0.477 288 N N -0.101 118.535 118.700 -0.108 0.000 2.268 288 N HA 0.073 4.817 4.740 0.006 0.000 0.204 288 N C -0.855 174.555 175.510 -0.167 0.000 1.124 288 N CA 0.247 53.213 53.050 -0.140 0.000 0.838 288 N CB 0.614 38.997 38.487 -0.174 0.000 0.994 288 N HN 0.079 nan 8.380 nan 0.000 0.489 289 I N 1.573 122.060 120.570 -0.139 0.000 2.406 289 I HA 0.368 4.542 4.170 0.006 0.000 0.290 289 I C -0.164 175.831 176.117 -0.203 0.000 0.999 289 I CA -0.705 60.495 61.300 -0.168 0.000 1.124 289 I CB 1.280 39.195 38.000 -0.141 0.000 1.289 289 I HN -0.223 nan 8.210 nan 0.000 0.441 290 L N 5.281 126.383 121.223 -0.202 0.000 2.346 290 L HA 0.546 4.890 4.340 0.006 0.000 0.274 290 L C -0.493 176.252 176.870 -0.207 0.000 1.007 290 L CA -0.728 54.007 54.840 -0.175 0.000 0.818 290 L CB 1.444 43.465 42.059 -0.063 0.000 1.284 290 L HN 0.189 nan 8.230 nan 0.000 0.424 291 F N 0.844 120.768 119.950 -0.044 0.000 2.429 291 F HA 0.118 4.649 4.527 0.005 0.000 0.348 291 F C 1.391 177.168 175.800 -0.037 0.000 1.109 291 F CA -0.208 57.747 58.000 -0.075 0.000 1.232 291 F CB 0.834 39.777 39.000 -0.095 0.000 1.157 291 F HN 0.156 nan 8.300 nan 0.000 0.564 292 V N 1.080 121.088 119.914 0.157 0.000 2.343 292 V HA -0.224 3.900 4.120 0.006 0.000 0.247 292 V C 0.730 176.879 176.094 0.093 0.000 1.051 292 V CA 1.665 64.019 62.300 0.090 0.000 1.036 292 V CB -0.590 31.269 31.823 0.060 0.000 0.654 292 V HN 0.751 nan 8.190 nan 0.000 0.451 293 N N -0.814 117.942 118.700 0.093 0.000 2.454 293 N HA 0.114 4.857 4.740 0.006 0.000 0.291 293 N C 0.271 175.788 175.510 0.011 0.000 1.079 293 N CA 0.456 53.537 53.050 0.052 0.000 0.893 293 N CB 2.191 40.684 38.487 0.010 0.000 1.512 293 N HN 0.154 nan 8.380 nan 0.000 0.497 294 S N 1.161 116.905 115.700 0.073 0.000 2.597 294 S HA 0.176 4.650 4.470 0.006 0.000 0.224 294 S C 0.306 175.007 174.600 0.169 0.000 0.955 294 S CA -0.304 57.933 58.200 0.062 0.000 0.933 294 S CB -0.100 63.289 63.200 0.315 0.000 0.788 294 S HN 0.575 nan 8.310 nan 0.000 0.488 295 E N 1.551 121.785 120.200 0.057 0.000 2.452 295 E HA 0.302 4.656 4.350 0.006 0.000 0.261 295 E C -0.373 176.243 176.600 0.027 0.000 0.987 295 E CA 0.174 56.560 56.400 -0.023 0.000 0.926 295 E CB 0.270 29.915 29.700 -0.092 0.000 0.934 295 E HN 0.658 nan 8.360 nan 0.000 0.452 296 F N -0.990 118.996 119.950 0.059 0.000 2.640 296 F HA 0.731 5.262 4.527 0.006 0.000 0.324 296 F C -0.280 175.549 175.800 0.047 0.000 1.077 296 F CA -1.206 56.846 58.000 0.087 0.000 0.965 296 F CB 0.851 40.000 39.000 0.249 0.000 1.351 296 F HN 0.284 nan 8.300 nan 0.000 0.487 297 E N -0.009 120.352 120.200 0.268 0.000 2.166 297 E HA 0.554 4.908 4.350 0.006 0.000 0.275 297 E C -1.133 175.654 176.600 0.311 0.000 0.941 297 E CA -1.086 55.417 56.400 0.171 0.000 0.784 297 E CB 1.139 30.901 29.700 0.103 0.000 1.115 297 E HN 0.692 nan 8.360 nan 0.000 0.399 298 T N 3.159 117.864 114.554 0.253 0.000 2.729 298 T HA 0.477 4.831 4.350 0.006 0.000 0.296 298 T C 0.056 174.833 174.700 0.129 0.000 0.928 298 T CA -0.013 62.217 62.100 0.217 0.000 1.045 298 T CB -0.580 68.415 68.868 0.213 0.000 0.902 298 T HN 0.424 nan 8.240 nan 0.000 0.500 299 L N 3.290 124.573 121.223 0.099 0.000 2.346 299 L HA 0.463 4.806 4.340 0.006 0.000 0.276 299 L C -0.626 176.292 176.870 0.080 0.000 1.006 299 L CA -1.355 53.534 54.840 0.080 0.000 0.817 299 L CB 1.489 43.577 42.059 0.049 0.000 1.272 299 L HN 0.574 nan 8.230 nan 0.000 0.421 300 Y N 3.581 123.871 120.300 -0.017 0.000 2.452 300 Y HA 0.125 4.679 4.550 0.006 0.000 0.348 300 Y C 0.555 176.427 175.900 -0.047 0.000 0.985 300 Y CA -0.247 57.836 58.100 -0.029 0.000 1.214 300 Y CB 0.406 38.849 38.460 -0.028 0.000 1.136 300 Y HN 0.525 nan 8.280 nan 0.000 0.523 301 N N 5.808 124.228 118.700 -0.466 0.000 2.406 301 N HA -0.065 4.678 4.740 0.006 0.000 0.265 301 N C 0.708 175.892 175.510 -0.544 0.000 1.203 301 N CA 0.215 53.034 53.050 -0.385 0.000 0.945 301 N CB 0.666 38.986 38.487 -0.278 0.000 1.165 301 N HN 0.781 nan 8.380 nan 0.000 0.485 302 E N 2.975 122.982 120.200 -0.321 0.000 2.058 302 E HA -0.210 4.143 4.350 0.006 0.000 0.194 302 E C 1.017 177.519 176.600 -0.164 0.000 0.997 302 E CA 1.624 57.909 56.400 -0.192 0.000 0.801 302 E CB -0.365 29.203 29.700 -0.221 0.000 0.746 302 E HN 0.758 nan 8.360 nan 0.000 0.450 303 H N 0.088 119.106 119.070 -0.087 0.000 2.491 303 H HA 0.051 4.610 4.556 0.006 0.000 0.290 303 H C 1.575 176.850 175.328 -0.089 0.000 1.050 303 H CA 0.936 56.943 56.048 -0.070 0.000 1.309 303 H CB 0.246 29.972 29.762 -0.060 0.000 1.392 303 H HN 0.028 nan 8.280 nan 0.000 0.554 304 K N 0.346 120.717 120.400 -0.048 0.000 2.355 304 K HA 0.062 4.385 4.320 0.006 0.000 0.198 304 K C 0.738 177.265 176.600 -0.121 0.000 1.039 304 K CA 0.655 56.894 56.287 -0.079 0.000 1.075 304 K CB 0.972 33.410 32.500 -0.103 0.000 0.870 304 K HN 0.200 nan 8.250 nan 0.000 0.540 305 S N -0.084 115.497 115.700 -0.199 0.000 3.641 305 S HA -0.225 4.249 4.470 0.006 0.000 0.346 305 S C -0.065 174.430 174.600 -0.174 0.000 1.074 305 S CA 0.591 58.711 58.200 -0.134 0.000 1.026 305 S CB -3.185 60.052 63.200 0.060 0.000 0.908 305 S HN 0.477 nan 8.310 nan 0.000 0.479 306 C N -0.765 118.260 119.300 -0.459 0.000 3.291 306 C HA 0.891 5.354 4.460 0.006 0.000 0.316 306 C C -0.092 174.707 174.990 -0.318 0.000 1.391 306 C CA -0.407 58.476 59.018 -0.224 0.000 1.394 306 C CB 1.378 29.052 27.740 -0.110 0.000 1.744 306 C HN 0.866 nan 8.230 nan 0.000 0.461 307 E N 1.096 121.258 120.200 -0.063 0.000 2.349 307 E HA 0.624 4.978 4.350 0.006 0.000 0.265 307 E C -0.908 175.633 176.600 -0.099 0.000 1.064 307 E CA -0.123 56.261 56.400 -0.027 0.000 0.886 307 E CB 1.048 30.794 29.700 0.076 0.000 1.036 307 E HN 0.771 nan 8.360 nan 0.000 0.413 308 E N 1.156 121.304 120.200 -0.087 0.000 2.314 308 E HA 0.249 4.603 4.350 0.006 0.000 0.272 308 E C -1.227 175.318 176.600 -0.092 0.000 0.884 308 E CA -0.906 55.422 56.400 -0.120 0.000 0.753 308 E CB 2.313 31.948 29.700 -0.109 0.000 1.213 308 E HN 0.350 nan 8.360 nan 0.000 0.432 309 K N 1.388 121.662 120.400 -0.209 0.000 2.264 309 K HA 0.263 4.587 4.320 0.006 0.000 0.277 309 K C -0.478 176.184 176.600 0.103 0.000 1.067 309 K CA -0.252 55.885 56.287 -0.251 0.000 0.900 309 K CB 1.429 33.291 32.500 -1.063 0.000 1.124 309 K HN 0.145 nan 8.250 nan 0.000 0.469 310 S N 3.085 118.947 115.700 0.270 0.000 2.420 310 S HA 0.120 4.594 4.470 0.006 0.000 0.313 310 S C -0.220 174.588 174.600 0.348 0.000 1.079 310 S CA -0.725 57.654 58.200 0.299 0.000 1.104 310 S CB 0.783 64.094 63.200 0.183 0.000 0.969 310 S HN 0.420 nan 8.310 nan 0.000 0.471 311 V N 7.174 127.191 119.914 0.173 0.000 2.557 311 V HA 0.100 4.224 4.120 0.006 0.000 0.301 311 V C 1.195 177.209 176.094 -0.133 0.000 1.026 311 V CA 0.802 62.964 62.300 -0.229 0.000 1.137 311 V CB 0.413 31.538 31.823 -1.163 0.000 0.917 311 V HN 1.021 nan 8.190 nan 0.000 0.484 312 K N 4.225 124.569 120.400 -0.093 0.000 2.148 312 K HA -0.037 4.287 4.320 0.006 0.000 0.204 312 K C 0.643 177.165 176.600 -0.130 0.000 1.050 312 K CA 0.992 57.237 56.287 -0.071 0.000 0.942 312 K CB 0.025 32.494 32.500 -0.051 0.000 0.724 312 K HN 0.705 nan 8.250 nan 0.000 0.446 313 N N 0.306 118.889 118.700 -0.196 0.000 2.448 313 N HA 0.022 4.766 4.740 0.006 0.000 0.279 313 N C -0.198 175.190 175.510 -0.202 0.000 1.025 313 N CA -0.332 52.628 53.050 -0.150 0.000 0.898 313 N CB 1.632 40.074 38.487 -0.076 0.000 1.303 313 N HN -0.050 nan 8.380 nan 0.000 0.495 314 T N -0.635 113.840 114.554 -0.131 0.000 3.252 314 T HA 0.147 4.501 4.350 0.006 0.000 0.250 314 T C 0.269 174.997 174.700 0.047 0.000 1.123 314 T CA -0.279 61.795 62.100 -0.043 0.000 1.006 314 T CB -0.458 68.358 68.868 -0.087 0.000 0.992 314 T HN 0.292 nan 8.240 nan 0.000 0.547 315 S N 2.304 118.054 115.700 0.083 0.000 2.549 315 S HA 0.507 4.981 4.470 0.006 0.000 0.283 315 S C 0.365 174.985 174.600 0.033 0.000 1.320 315 S CA -0.750 57.470 58.200 0.033 0.000 1.058 315 S CB 0.026 63.270 63.200 0.074 0.000 0.882 315 S HN 0.666 nan 8.310 nan 0.000 0.498 316 I N 0.077 120.608 120.570 -0.066 0.000 3.145 316 I HA 0.804 4.978 4.170 0.006 0.000 0.313 316 I C -0.726 175.348 176.117 -0.071 0.000 1.122 316 I CA -1.327 59.906 61.300 -0.111 0.000 0.987 316 I CB 1.684 39.539 38.000 -0.242 0.000 1.236 316 I HN 0.242 nan 8.210 nan 0.000 0.453 317 R N 1.949 122.401 120.500 -0.080 0.000 2.673 317 R HA 0.589 4.933 4.340 0.006 0.000 0.281 317 R C -1.462 174.804 176.300 -0.057 0.000 0.991 317 R CA -0.983 55.095 56.100 -0.037 0.000 0.896 317 R CB 2.400 32.693 30.300 -0.011 0.000 1.201 317 R HN 0.569 nan 8.270 nan 0.000 0.457 318 V N 2.006 121.917 119.914 -0.005 0.000 2.461 318 V HA 0.566 4.690 4.120 0.006 0.000 0.275 318 V C 0.602 176.696 176.094 -0.000 0.000 1.047 318 V CA -0.417 61.857 62.300 -0.043 0.000 0.955 318 V CB 1.127 32.957 31.823 0.012 0.000 0.988 318 V HN 0.889 nan 8.190 nan 0.000 0.471 319 A N 3.289 126.029 122.820 -0.133 0.000 2.309 319 A HA 0.752 5.076 4.320 0.006 0.000 0.317 319 A C 0.039 177.458 177.584 -0.275 0.000 1.134 319 A CA -0.434 51.504 52.037 -0.165 0.000 0.866 319 A CB 0.763 19.646 19.000 -0.194 0.000 1.329 319 A HN 0.934 nan 8.150 nan 0.000 0.477 320 D N -1.594 118.657 120.400 -0.247 0.000 3.437 320 D HA -0.151 4.492 4.640 0.006 0.000 0.243 320 D C -0.679 175.336 176.300 -0.474 0.000 1.104 320 D CA 0.671 54.519 54.000 -0.254 0.000 1.009 320 D CB -1.426 39.271 40.800 -0.172 0.000 0.937 320 D HN 0.407 nan 8.370 nan 0.000 0.417 321 F N 0.140 119.972 119.950 -0.197 0.000 2.664 321 F HA 0.335 4.866 4.527 0.005 0.000 0.301 321 F C 2.347 178.016 175.800 -0.219 0.000 1.126 321 F CA 0.228 58.052 58.000 -0.294 0.000 1.373 321 F CB 0.434 39.321 39.000 -0.188 0.000 1.042 321 F HN 0.376 nan 8.300 nan 0.000 0.535 322 G N -0.378 108.376 108.800 -0.077 0.000 2.462 322 G HA2 -0.206 3.758 3.960 0.006 0.000 0.220 322 G HA3 -0.206 3.758 3.960 0.006 0.000 0.220 322 G C 1.497 176.357 174.900 -0.066 0.000 1.121 322 G CA 1.225 46.292 45.100 -0.055 0.000 0.758 322 G HN 0.387 nan 8.290 nan 0.000 0.559 323 S N -0.084 115.539 115.700 -0.127 0.000 2.540 323 S HA 0.532 5.006 4.470 0.006 0.000 0.222 323 S C 1.114 175.631 174.600 -0.139 0.000 1.008 323 S CA 0.051 58.180 58.200 -0.119 0.000 0.939 323 S CB 0.711 63.833 63.200 -0.131 0.000 0.865 323 S HN 0.580 nan 8.310 nan 0.000 0.499 324 A N 2.545 125.257 122.820 -0.180 0.000 2.561 324 A HA 0.405 4.729 4.320 0.006 0.000 0.251 324 A C 0.289 177.784 177.584 -0.147 0.000 1.062 324 A CA 0.407 52.345 52.037 -0.164 0.000 0.761 324 A CB -0.221 18.745 19.000 -0.058 0.000 0.986 324 A HN 0.234 nan 8.150 nan 0.000 0.510 325 T N 3.424 117.893 114.554 -0.140 0.000 2.807 325 T HA 0.546 4.900 4.350 0.006 0.000 0.279 325 T C -0.282 174.310 174.700 -0.181 0.000 0.993 325 T CA -0.123 61.911 62.100 -0.108 0.000 0.970 325 T CB 0.582 69.415 68.868 -0.058 0.000 0.950 325 T HN 0.357 nan 8.240 nan 0.000 0.441 326 F N 1.411 121.356 119.950 -0.009 0.000 2.406 326 F HA 0.213 4.743 4.527 0.006 0.000 0.327 326 F C 1.763 177.593 175.800 0.050 0.000 1.153 326 F CA -0.445 57.558 58.000 0.004 0.000 1.218 326 F CB 0.501 39.495 39.000 -0.010 0.000 1.215 326 F HN 0.535 nan 8.300 nan 0.000 0.570 327 D N 0.146 120.689 120.400 0.239 0.000 2.133 327 D HA -0.200 4.444 4.640 0.006 0.000 0.195 327 D C 2.237 178.616 176.300 0.131 0.000 0.997 327 D CA 2.165 56.264 54.000 0.165 0.000 0.840 327 D CB -0.563 40.284 40.800 0.078 0.000 0.947 327 D HN 0.741 nan 8.370 nan 0.000 0.452 328 H N -0.001 119.139 119.070 0.117 0.000 2.539 328 H HA 0.266 4.826 4.556 0.006 0.000 0.267 328 H C 0.839 176.219 175.328 0.086 0.000 0.982 328 H CA 0.269 56.351 56.048 0.057 0.000 1.146 328 H CB -0.417 29.355 29.762 0.017 0.000 1.382 328 H HN 0.170 nan 8.280 nan 0.000 0.577 329 E N -0.091 120.205 120.200 0.160 0.000 2.312 329 E HA 0.243 4.597 4.350 0.006 0.000 0.259 329 E C -0.614 176.115 176.600 0.215 0.000 1.122 329 E CA -0.825 55.676 56.400 0.168 0.000 0.922 329 E CB 0.767 30.579 29.700 0.187 0.000 1.109 329 E HN 0.730 nan 8.360 nan 0.000 0.442 330 H N 0.795 119.933 119.070 0.114 0.000 2.929 330 H HA 0.026 4.586 4.556 0.007 0.000 0.317 330 H C -1.024 174.403 175.328 0.165 0.000 1.031 330 H CA 0.305 56.420 56.048 0.111 0.000 1.466 330 H CB 0.109 29.909 29.762 0.063 0.000 1.482 330 H HN 0.290 nan 8.280 nan 0.000 0.561 331 H N 3.245 121.886 119.070 -0.715 0.000 2.556 331 H HA 0.226 4.786 4.556 0.006 0.000 0.310 331 H C 0.133 175.160 175.328 -0.502 0.000 1.057 331 H CA -0.499 55.229 56.048 -0.533 0.000 1.264 331 H CB 0.686 29.897 29.762 -0.918 0.000 1.404 331 H HN 0.707 nan 8.280 nan 0.000 0.462 332 T N 2.089 116.672 114.554 0.048 0.000 2.903 332 T HA -0.025 4.329 4.350 0.006 0.000 0.314 332 T C 1.497 176.384 174.700 0.312 0.000 1.078 332 T CA -0.024 62.166 62.100 0.149 0.000 1.114 332 T CB 0.771 69.745 68.868 0.176 0.000 0.987 332 T HN 0.638 nan 8.240 nan 0.000 0.548 333 T N 1.471 116.154 114.554 0.215 0.000 2.746 333 T HA 0.014 4.368 4.350 0.006 0.000 0.267 333 T C 0.883 175.717 174.700 0.223 0.000 1.039 333 T CA 0.894 63.124 62.100 0.216 0.000 1.142 333 T CB -0.036 68.912 68.868 0.133 0.000 0.866 333 T HN 0.376 nan 8.240 nan 0.000 0.444 334 I N 2.604 123.245 120.570 0.119 0.000 2.378 334 I HA 0.494 4.667 4.170 0.006 0.000 0.291 334 I C -0.032 176.023 176.117 -0.104 0.000 0.992 334 I CA -1.117 60.181 61.300 -0.003 0.000 1.154 334 I CB 1.285 39.284 38.000 -0.002 0.000 1.315 334 I HN -0.037 nan 8.210 nan 0.000 0.448 335 V N 2.532 122.272 119.914 -0.291 0.000 3.158 335 V HA 1.040 5.164 4.120 0.006 0.000 0.311 335 V C -0.006 175.912 176.094 -0.294 0.000 1.181 335 V CA -0.801 61.259 62.300 -0.400 0.000 1.054 335 V CB 1.336 32.636 31.823 -0.872 0.000 1.085 335 V HN 1.384 nan 8.190 nan 0.000 0.446 336 A N -0.018 122.663 122.820 -0.231 0.000 2.438 336 A HA 0.060 4.383 4.320 0.006 0.000 0.686 336 A C 0.095 177.656 177.584 -0.039 0.000 0.140 336 A CA 0.323 52.294 52.037 -0.111 0.000 0.026 336 A CB -2.310 16.635 19.000 -0.092 0.000 3.973 336 A HN 1.889 nan 8.150 nan 0.000 0.548 337 T N 2.349 116.926 114.554 0.038 0.000 2.901 337 T HA 0.304 4.658 4.350 0.006 0.000 0.301 337 T C 1.772 176.507 174.700 0.059 0.000 1.012 337 T CA 0.470 62.600 62.100 0.051 0.000 1.135 337 T CB 0.855 69.790 68.868 0.112 0.000 0.936 337 T HN 0.796 nan 8.240 nan 0.000 0.539 338 R N 2.150 122.622 120.500 -0.047 0.000 2.162 338 R HA -0.229 4.115 4.340 0.006 0.000 0.245 338 R C 1.843 178.167 176.300 0.039 0.000 1.129 338 R CA 2.373 58.455 56.100 -0.030 0.000 0.940 338 R CB -0.460 29.794 30.300 -0.078 0.000 0.875 338 R HN 0.819 nan 8.270 nan 0.000 0.437 339 H N -2.442 116.546 119.070 -0.136 0.000 2.489 339 H HA -0.170 4.390 4.556 0.006 0.000 0.295 339 H C 0.657 175.725 175.328 -0.433 0.000 1.082 339 H CA 1.246 57.066 56.048 -0.380 0.000 1.295 339 H CB 0.053 29.425 29.762 -0.650 0.000 1.380 339 H HN 0.406 nan 8.280 nan 0.000 0.548 340 Y N -0.432 120.042 120.300 0.289 0.000 2.584 340 Y HA 0.220 4.773 4.550 0.006 0.000 0.254 340 Y C 0.691 176.735 175.900 0.239 0.000 1.177 340 Y CA -0.548 57.712 58.100 0.267 0.000 1.216 340 Y CB 0.382 38.913 38.460 0.118 0.000 1.172 340 Y HN -0.080 nan 8.280 nan 0.000 0.529 341 R N 3.586 124.218 120.500 0.220 0.000 2.298 341 R HA 0.232 4.576 4.340 0.006 0.000 0.310 341 R C -2.699 173.380 176.300 -0.367 0.000 1.068 341 R CA -1.683 54.399 56.100 -0.031 0.000 0.957 341 R CB 0.565 30.828 30.300 -0.061 0.000 1.003 341 R HN -0.015 nan 8.270 nan 0.000 0.454 342 P HA 0.157 nan 4.420 nan 0.000 0.276 342 P C -2.373 174.346 177.300 -0.967 0.000 1.252 342 P CA -1.511 60.822 63.100 -1.278 0.000 0.802 342 P CB 1.057 32.321 31.700 -0.726 0.000 1.035 343 P HA -0.166 nan 4.420 nan 0.000 0.218 343 P C 1.340 178.454 177.300 -0.311 0.000 1.149 343 P CA 1.566 64.325 63.100 -0.568 0.000 0.817 343 P CB -0.113 31.393 31.700 -0.324 0.000 0.785 344 E N 0.503 120.556 120.200 -0.246 0.000 2.265 344 E HA -0.085 4.269 4.350 0.006 0.000 0.196 344 E C 1.828 178.400 176.600 -0.046 0.000 0.996 344 E CA 1.037 57.381 56.400 -0.094 0.000 0.832 344 E CB -1.349 28.335 29.700 -0.026 0.000 0.756 344 E HN 0.125 nan 8.360 nan 0.000 0.491 345 V N 1.391 121.237 119.914 -0.115 0.000 2.407 345 V HA -0.142 3.981 4.120 0.006 0.000 0.245 345 V C 2.557 178.601 176.094 -0.084 0.000 1.041 345 V CA 1.150 63.407 62.300 -0.070 0.000 1.040 345 V CB -0.394 31.316 31.823 -0.188 0.000 0.671 345 V HN 0.130 nan 8.190 nan 0.000 0.455 346 I N -0.001 120.462 120.570 -0.180 0.000 2.163 346 I HA -0.244 3.929 4.170 0.006 0.000 0.243 346 I C 1.976 178.051 176.117 -0.070 0.000 1.085 346 I CA 1.742 62.936 61.300 -0.177 0.000 1.347 346 I CB -0.222 37.573 38.000 -0.342 0.000 1.044 346 I HN 0.230 nan 8.210 nan 0.000 0.408 347 L N 0.172 121.363 121.223 -0.054 0.000 2.599 347 L HA 0.057 4.401 4.340 0.006 0.000 0.230 347 L C 0.225 177.131 176.870 0.060 0.000 1.141 347 L CA 0.186 55.053 54.840 0.045 0.000 0.877 347 L CB -0.581 41.502 42.059 0.040 0.000 1.009 347 L HN 0.260 nan 8.230 nan 0.000 0.447 348 E N 0.265 120.494 120.200 0.049 0.000 2.297 348 E HA -0.233 4.121 4.350 0.006 0.000 0.228 348 E C 0.429 177.057 176.600 0.048 0.000 1.213 348 E CA 0.108 56.549 56.400 0.067 0.000 0.712 348 E CB -1.665 28.079 29.700 0.074 0.000 1.202 348 E HN 0.541 nan 8.360 nan 0.000 0.376 349 L N -0.313 120.933 121.223 0.038 0.000 2.653 349 L HA 0.273 4.616 4.340 0.006 0.000 0.231 349 L C 1.160 178.035 176.870 0.008 0.000 1.153 349 L CA 0.298 55.144 54.840 0.011 0.000 0.933 349 L CB 0.074 42.130 42.059 -0.004 0.000 1.175 349 L HN 0.442 nan 8.230 nan 0.000 0.473 350 G N 0.371 109.192 108.800 0.034 0.000 2.758 350 G HA2 -0.188 3.776 3.960 0.006 0.000 0.686 350 G HA3 -0.188 3.776 3.960 0.006 0.000 0.686 350 G C -1.061 173.875 174.900 0.060 0.000 1.389 350 G CA -0.232 44.840 45.100 -0.046 0.000 0.845 350 G HN 0.308 nan 8.290 nan 0.000 0.572 351 W N -0.506 120.800 121.300 0.010 0.000 3.075 351 W HA 0.867 5.530 4.660 0.005 0.000 0.334 351 W C -0.038 176.529 176.519 0.080 0.000 1.243 351 W CA -0.799 56.559 57.345 0.022 0.000 1.170 351 W CB 0.896 30.358 29.460 0.003 0.000 1.452 351 W HN 1.851 nan 8.180 nan 0.000 0.572 352 A N 0.383 123.426 122.820 0.371 0.000 4.504 352 A HA 0.351 4.675 4.320 0.006 0.000 0.202 352 A C 0.844 178.561 177.584 0.221 0.000 0.770 352 A CA -0.141 52.044 52.037 0.247 0.000 0.714 352 A CB 0.163 19.187 19.000 0.040 0.000 1.741 352 A HN 0.535 nan 8.150 nan 0.000 0.888 353 Q N 0.119 119.904 119.800 -0.025 0.000 2.135 353 Q HA -0.053 4.291 4.340 0.006 0.000 0.204 353 Q C -1.201 174.723 176.000 -0.126 0.000 0.981 353 Q CA 2.905 58.511 55.803 -0.328 0.000 0.856 353 Q CB -1.195 27.155 28.738 -0.646 0.000 0.902 353 Q HN 0.545 nan 8.270 nan 0.000 0.425 354 P HA -0.154 nan 4.420 nan 0.000 0.223 354 P C 0.884 178.272 177.300 0.146 0.000 1.144 354 P CA 0.780 63.939 63.100 0.099 0.000 0.783 354 P CB -0.143 31.617 31.700 0.101 0.000 0.771 355 C N 0.053 119.432 119.300 0.133 0.000 2.398 355 C HA -0.196 4.268 4.460 0.006 0.000 0.276 355 C C 2.273 177.346 174.990 0.138 0.000 1.222 355 C CA 1.649 60.724 59.018 0.095 0.000 1.746 355 C CB -1.686 26.060 27.740 0.010 0.000 2.039 355 C HN 0.214 nan 8.230 nan 0.000 0.470 356 D N 0.024 120.515 120.400 0.152 0.000 2.178 356 D HA -0.082 4.562 4.640 0.006 0.000 0.202 356 D C 2.266 178.665 176.300 0.165 0.000 0.974 356 D CA 1.321 55.422 54.000 0.169 0.000 0.841 356 D CB -0.329 40.651 40.800 0.300 0.000 0.953 356 D HN 0.434 nan 8.370 nan 0.000 0.478 357 V N 0.644 120.679 119.914 0.201 0.000 2.307 357 V HA -0.191 3.932 4.120 0.006 0.000 0.245 357 V C 2.217 178.396 176.094 0.143 0.000 1.045 357 V CA 1.240 63.636 62.300 0.159 0.000 1.024 357 V CB -0.544 31.376 31.823 0.162 0.000 0.651 357 V HN 0.376 nan 8.190 nan 0.000 0.449 358 W N 1.344 122.656 121.300 0.021 0.000 2.333 358 W HA -0.239 4.425 4.660 0.007 0.000 0.316 358 W C 2.644 179.183 176.519 0.032 0.000 1.215 358 W CA 2.348 59.697 57.345 0.007 0.000 1.278 358 W CB -0.538 28.916 29.460 -0.010 0.000 1.154 358 W HN 0.338 nan 8.180 nan 0.000 0.486 359 S N 1.239 117.127 115.700 0.314 0.000 2.380 359 S HA -0.262 4.212 4.470 0.006 0.000 0.229 359 S C 1.757 176.390 174.600 0.054 0.000 1.043 359 S CA 2.084 60.417 58.200 0.222 0.000 1.038 359 S CB -0.707 62.572 63.200 0.132 0.000 0.872 359 S HN 0.301 nan 8.310 nan 0.000 0.456 360 I N 1.382 121.945 120.570 -0.011 0.000 2.226 360 I HA -0.135 4.039 4.170 0.006 0.000 0.245 360 I C 2.706 178.747 176.117 -0.127 0.000 1.100 360 I CA 1.119 62.373 61.300 -0.075 0.000 1.374 360 I CB -0.874 37.103 38.000 -0.038 0.000 1.057 360 I HN 0.375 nan 8.210 nan 0.000 0.413 361 G N 0.122 108.819 108.800 -0.172 0.000 2.440 361 G HA2 -0.251 3.713 3.960 0.006 0.000 0.218 361 G HA3 -0.251 3.713 3.960 0.006 0.000 0.218 361 G C 1.709 176.441 174.900 -0.280 0.000 1.154 361 G CA 1.052 45.982 45.100 -0.282 0.000 0.767 361 G HN 0.414 nan 8.290 nan 0.000 0.552 362 C N 0.348 119.505 119.300 -0.239 0.000 2.432 362 C HA 0.015 4.479 4.460 0.006 0.000 0.277 362 C C 2.857 177.841 174.990 -0.010 0.000 1.249 362 C CA 0.594 59.536 59.018 -0.128 0.000 1.725 362 C CB -1.037 26.745 27.740 0.071 0.000 2.028 362 C HN 0.480 nan 8.230 nan 0.000 0.477 363 I N 0.786 121.328 120.570 -0.047 0.000 2.179 363 I HA -0.215 3.959 4.170 0.006 0.000 0.242 363 I C 2.405 178.233 176.117 -0.481 0.000 1.088 363 I CA 1.563 62.692 61.300 -0.286 0.000 1.357 363 I CB -0.484 37.259 38.000 -0.429 0.000 1.051 363 I HN 0.313 nan 8.210 nan 0.000 0.409 364 L N -0.412 120.628 121.223 -0.304 0.000 2.079 364 L HA -0.236 4.108 4.340 0.006 0.000 0.210 364 L C 2.601 179.420 176.870 -0.085 0.000 1.081 364 L CA 1.457 56.193 54.840 -0.175 0.000 0.752 364 L CB -0.711 41.259 42.059 -0.149 0.000 0.896 364 L HN 0.228 nan 8.230 nan 0.000 0.433 365 F N 1.032 120.821 119.950 -0.268 0.000 2.102 365 F HA -0.235 4.295 4.527 0.006 0.000 0.298 365 F C 2.606 178.322 175.800 -0.140 0.000 1.105 365 F CA 1.812 59.662 58.000 -0.250 0.000 1.239 365 F CB -0.019 38.758 39.000 -0.372 0.000 0.991 365 F HN 0.038 nan 8.300 nan 0.000 0.474 366 E N -0.897 119.376 120.200 0.122 0.000 2.110 366 E HA -0.240 4.114 4.350 0.006 0.000 0.193 366 E C 2.133 178.872 176.600 0.233 0.000 0.988 366 E CA 1.335 57.819 56.400 0.139 0.000 0.804 366 E CB -0.243 29.584 29.700 0.212 0.000 0.745 366 E HN 0.470 nan 8.360 nan 0.000 0.458 367 Y N -1.048 119.354 120.300 0.170 0.000 2.242 367 Y HA -0.194 4.359 4.550 0.005 0.000 0.291 367 Y C 2.042 178.085 175.900 0.238 0.000 1.137 367 Y CA 0.840 59.128 58.100 0.313 0.000 1.181 367 Y CB -1.001 37.580 38.460 0.202 0.000 0.989 367 Y HN 0.245 nan 8.280 nan 0.000 0.527 368 Y N 0.561 120.911 120.300 0.084 0.000 2.220 368 Y HA -0.100 4.455 4.550 0.007 0.000 0.291 368 Y C 2.125 177.904 175.900 -0.202 0.000 1.129 368 Y CA 1.511 59.570 58.100 -0.068 0.000 1.161 368 Y CB 0.112 38.451 38.460 -0.202 0.000 0.997 368 Y HN -0.198 nan 8.280 nan 0.000 0.522 369 R N -0.881 119.326 120.500 -0.488 0.000 2.225 369 R HA 0.284 4.628 4.340 0.006 0.000 0.194 369 R C 1.624 177.606 176.300 -0.530 0.000 0.957 369 R CA 0.804 56.442 56.100 -0.770 0.000 1.042 369 R CB -0.393 28.997 30.300 -1.517 0.000 1.004 369 R HN 0.479 nan 8.270 nan 0.000 0.509 370 G N 1.264 109.905 108.800 -0.265 0.000 2.157 370 G HA2 -0.262 3.702 3.960 0.006 0.000 0.248 370 G HA3 -0.262 3.702 3.960 0.006 0.000 0.248 370 G C -0.040 174.994 174.900 0.222 0.000 0.979 370 G CA 0.469 45.601 45.100 0.053 0.000 0.650 370 G HN 0.331 nan 8.290 nan 0.000 0.529 371 F N 0.255 120.303 119.950 0.163 0.000 2.588 371 F HA 0.807 5.338 4.527 0.007 0.000 0.314 371 F C 0.333 176.226 175.800 0.156 0.000 1.069 371 F CA -1.200 56.873 58.000 0.122 0.000 0.931 371 F CB 0.561 39.596 39.000 0.057 0.000 1.260 371 F HN 0.356 nan 8.300 nan 0.000 0.465 372 T N 0.540 115.275 114.554 0.301 0.000 2.930 372 T HA 0.151 4.505 4.350 0.006 0.000 0.306 372 T C 0.812 175.510 174.700 -0.004 0.000 1.045 372 T CA -0.486 61.669 62.100 0.092 0.000 1.134 372 T CB 1.117 69.899 68.868 -0.144 0.000 0.961 372 T HN 0.843 nan 8.240 nan 0.000 0.545 373 L N 1.513 122.553 121.223 -0.304 0.000 2.056 373 L HA 0.298 4.642 4.340 0.006 0.000 0.207 373 L C 0.274 176.604 176.870 -0.899 0.000 1.078 373 L CA 1.450 55.736 54.840 -0.923 0.000 0.749 373 L CB -0.553 40.674 42.059 -1.387 0.000 0.901 373 L HN 0.769 nan 8.230 nan 0.000 0.433 374 F N 0.017 119.770 119.950 -0.328 0.000 2.451 374 F HA 0.396 4.926 4.527 0.006 0.000 0.367 374 F C 0.309 175.816 175.800 -0.489 0.000 1.100 374 F CA -0.888 56.914 58.000 -0.331 0.000 1.171 374 F CB 0.315 39.143 39.000 -0.288 0.000 1.405 374 F HN -0.090 nan 8.300 nan 0.000 0.482 375 Q N 2.288 121.933 119.800 -0.258 0.000 3.184 375 Q HA 0.199 4.542 4.340 0.006 0.000 0.288 375 Q C -0.210 175.683 176.000 -0.178 0.000 1.412 375 Q CA 0.197 55.770 55.803 -0.385 0.000 0.991 375 Q CB 0.067 28.702 28.738 -0.171 0.000 1.688 375 Q HN 0.519 nan 8.270 nan 0.000 0.554 376 T N -0.482 113.995 114.554 -0.128 0.000 2.916 376 T HA 0.638 4.992 4.350 0.006 0.000 0.292 376 T C -0.148 174.569 174.700 0.030 0.000 1.055 376 T CA 0.346 62.408 62.100 -0.064 0.000 1.009 376 T CB 1.077 69.844 68.868 -0.169 0.000 1.118 376 T HN 0.569 nan 8.240 nan 0.000 0.497 377 H N 0.773 119.836 119.070 -0.011 0.000 2.923 377 H HA 0.582 5.142 4.556 0.006 0.000 0.268 377 H C 0.282 175.605 175.328 -0.008 0.000 1.148 377 H CA -0.147 55.896 56.048 -0.008 0.000 1.146 377 H CB 0.394 30.150 29.762 -0.011 0.000 1.607 377 H HN 0.536 nan 8.280 nan 0.000 0.566 378 E N 0.309 120.505 120.200 -0.007 0.000 2.331 378 E HA 0.194 4.547 4.350 0.006 0.000 0.275 378 E C -0.275 176.338 176.600 0.022 0.000 0.895 378 E CA -0.582 55.828 56.400 0.016 0.000 0.753 378 E CB 1.560 31.272 29.700 0.020 0.000 1.216 378 E HN 0.351 nan 8.360 nan 0.000 0.434 379 N N 2.285 121.001 118.700 0.026 0.000 2.058 379 N HA -0.156 4.588 4.740 0.006 0.000 0.191 379 N C 1.660 177.061 175.510 -0.181 0.000 1.037 379 N CA 1.158 54.163 53.050 -0.074 0.000 0.848 379 N CB -0.188 38.244 38.487 -0.092 0.000 1.021 379 N HN 0.494 nan 8.380 nan 0.000 0.422 380 R N 1.284 121.757 120.500 -0.045 0.000 2.080 380 R HA -0.131 4.213 4.340 0.006 0.000 0.236 380 R C 2.082 178.332 176.300 -0.084 0.000 1.137 380 R CA 1.627 57.706 56.100 -0.036 0.000 0.943 380 R CB -0.176 30.223 30.300 0.166 0.000 0.846 380 R HN 0.328 nan 8.270 nan 0.000 0.431 381 E N -0.661 119.523 120.200 -0.027 0.000 2.058 381 E HA -0.291 4.062 4.350 0.006 0.000 0.194 381 E C 1.850 178.423 176.600 -0.044 0.000 0.997 381 E CA 1.717 58.093 56.400 -0.041 0.000 0.801 381 E CB -0.226 29.477 29.700 0.006 0.000 0.746 381 E HN 0.567 nan 8.360 nan 0.000 0.450 382 H N 0.083 119.066 119.070 -0.145 0.000 2.289 382 H HA -0.165 4.395 4.556 0.006 0.000 0.296 382 H C 2.294 177.465 175.328 -0.261 0.000 1.091 382 H CA 1.840 57.766 56.048 -0.203 0.000 1.274 382 H CB -0.019 29.597 29.762 -0.244 0.000 1.364 382 H HN 0.175 nan 8.280 nan 0.000 0.490 383 L N -0.204 120.929 121.223 -0.150 0.000 2.083 383 L HA -0.181 4.163 4.340 0.006 0.000 0.209 383 L C 2.566 179.346 176.870 -0.150 0.000 1.083 383 L CA 0.728 55.450 54.840 -0.197 0.000 0.752 383 L CB -0.270 41.596 42.059 -0.322 0.000 0.899 383 L HN 0.220 nan 8.230 nan 0.000 0.433 384 V N -0.369 119.394 119.914 -0.251 0.000 2.358 384 V HA -0.293 3.831 4.120 0.006 0.000 0.246 384 V C 2.470 178.431 176.094 -0.221 0.000 1.047 384 V CA 1.823 63.864 62.300 -0.431 0.000 1.035 384 V CB -0.458 30.820 31.823 -0.908 0.000 0.658 384 V HN 0.391 nan 8.190 nan 0.000 0.452 385 M N -1.020 118.543 119.600 -0.061 0.000 2.067 385 M HA -0.211 4.273 4.480 0.006 0.000 0.260 385 M C 2.365 178.823 176.300 0.263 0.000 1.069 385 M CA 2.075 57.449 55.300 0.123 0.000 1.117 385 M CB -0.534 32.240 32.600 0.291 0.000 1.334 385 M HN 0.242 nan 8.290 nan 0.000 0.407 386 M N -0.230 119.515 119.600 0.243 0.000 2.144 386 M HA -0.235 4.249 4.480 0.006 0.000 0.260 386 M C 1.960 178.505 176.300 0.408 0.000 1.067 386 M CA 1.691 57.179 55.300 0.313 0.000 1.095 386 M CB -0.644 32.078 32.600 0.203 0.000 1.365 386 M HN 0.298 nan 8.290 nan 0.000 0.406 387 E N 0.042 120.415 120.200 0.288 0.000 2.047 387 E HA -0.145 4.209 4.350 0.006 0.000 0.191 387 E C 2.102 178.812 176.600 0.183 0.000 0.987 387 E CA 0.845 57.388 56.400 0.239 0.000 0.799 387 E CB 0.039 29.791 29.700 0.087 0.000 0.752 387 E HN 0.392 nan 8.360 nan 0.000 0.449 388 K N 0.504 120.971 120.400 0.111 0.000 2.097 388 K HA -0.093 4.231 4.320 0.006 0.000 0.206 388 K C 2.145 178.825 176.600 0.134 0.000 1.049 388 K CA 0.891 57.236 56.287 0.098 0.000 0.933 388 K CB -0.115 32.410 32.500 0.041 0.000 0.717 388 K HN 0.221 nan 8.250 nan 0.000 0.442 389 I N 0.269 120.938 120.570 0.165 0.000 2.400 389 I HA -0.153 4.021 4.170 0.006 0.000 0.248 389 I C 1.824 178.031 176.117 0.150 0.000 1.109 389 I CA 0.886 62.282 61.300 0.159 0.000 1.425 389 I CB 0.089 38.147 38.000 0.097 0.000 1.094 389 I HN -0.019 nan 8.210 nan 0.000 0.425 390 L N -0.584 120.750 121.223 0.184 0.000 2.701 390 L HA 0.484 4.828 4.340 0.006 0.000 0.238 390 L C 0.874 177.914 176.870 0.284 0.000 1.106 390 L CA 0.056 55.000 54.840 0.173 0.000 0.898 390 L CB 0.284 42.358 42.059 0.025 0.000 1.188 390 L HN 0.330 nan 8.230 nan 0.000 0.508 391 G N 0.216 109.205 108.800 0.314 0.000 2.422 391 G HA2 -0.094 3.870 3.960 0.006 0.000 0.607 391 G HA3 -0.094 3.870 3.960 0.006 0.000 0.607 391 G C -3.035 172.017 174.900 0.253 0.000 1.270 391 G CA -1.171 44.086 45.100 0.261 0.000 0.992 391 G HN -0.159 nan 8.290 nan 0.000 0.499 392 P HA 0.427 nan 4.420 nan 0.000 0.269 392 P C 0.270 177.382 177.300 -0.314 0.000 1.209 392 P CA -0.227 62.852 63.100 -0.036 0.000 0.776 392 P CB 0.410 32.104 31.700 -0.010 0.000 0.876 393 I N 4.338 124.599 120.570 -0.514 0.000 2.533 393 I HA 0.090 4.264 4.170 0.006 0.000 0.284 393 I C -1.770 174.087 176.117 -0.433 0.000 1.109 393 I CA -1.843 58.939 61.300 -0.864 0.000 1.412 393 I CB 0.014 37.695 38.000 -0.532 0.000 1.396 393 I HN 0.190 nan 8.210 nan 0.000 0.543 394 P HA -0.048 nan 4.420 nan 0.000 0.261 394 P C 0.718 177.888 177.300 -0.217 0.000 1.183 394 P CA 0.139 63.143 63.100 -0.161 0.000 0.761 394 P CB 0.554 32.230 31.700 -0.040 0.000 0.785 395 S N 2.018 117.576 115.700 -0.237 0.000 2.419 395 S HA -0.285 4.188 4.470 0.006 0.000 0.235 395 S C 1.770 176.040 174.600 -0.551 0.000 1.019 395 S CA 1.437 59.365 58.200 -0.454 0.000 0.982 395 S CB -1.160 61.804 63.200 -0.394 0.000 0.789 395 S HN 0.618 nan 8.310 nan 0.000 0.490 396 H N 1.439 120.328 119.070 -0.301 0.000 2.353 396 H HA 0.107 4.667 4.556 0.007 0.000 0.300 396 H C 1.979 177.212 175.328 -0.158 0.000 1.090 396 H CA 2.018 57.969 56.048 -0.162 0.000 1.327 396 H CB -0.340 29.380 29.762 -0.070 0.000 1.383 396 H HN 0.377 nan 8.280 nan 0.000 0.508 397 M N -0.630 118.829 119.600 -0.234 0.000 2.254 397 M HA -0.059 4.425 4.480 0.006 0.000 0.265 397 M C 2.120 178.230 176.300 -0.316 0.000 1.066 397 M CA 1.150 56.300 55.300 -0.250 0.000 1.123 397 M CB 0.046 32.568 32.600 -0.131 0.000 1.388 397 M HN 0.327 nan 8.290 nan 0.000 0.425 398 I N -0.735 119.558 120.570 -0.463 0.000 2.163 398 I HA -0.318 3.856 4.170 0.006 0.000 0.240 398 I C 2.033 177.912 176.117 -0.395 0.000 1.081 398 I CA 1.603 62.480 61.300 -0.706 0.000 1.353 398 I CB -0.680 36.791 38.000 -0.880 0.000 1.054 398 I HN 0.358 nan 8.210 nan 0.000 0.407 399 H N 0.036 118.922 119.070 -0.306 0.000 2.456 399 H HA -0.048 4.512 4.556 0.007 0.000 0.296 399 H C 2.132 177.337 175.328 -0.205 0.000 1.079 399 H CA 0.451 56.367 56.048 -0.220 0.000 1.322 399 H CB 0.181 29.847 29.762 -0.161 0.000 1.388 399 H HN 0.196 nan 8.280 nan 0.000 0.538 400 R N 0.194 120.604 120.500 -0.151 0.000 2.156 400 R HA 0.034 4.377 4.340 0.006 0.000 0.207 400 R C 1.010 177.254 176.300 -0.092 0.000 1.040 400 R CA 0.209 56.214 56.100 -0.158 0.000 1.013 400 R CB -0.031 30.098 30.300 -0.286 0.000 0.931 400 R HN 0.072 nan 8.270 nan 0.000 0.465 401 T N 1.015 115.520 114.554 -0.082 0.000 2.930 401 T HA 0.037 4.391 4.350 0.006 0.000 0.306 401 T C 1.197 175.918 174.700 0.035 0.000 1.045 401 T CA -0.053 62.048 62.100 0.001 0.000 1.134 401 T CB 0.785 69.696 68.868 0.072 0.000 0.961 401 T HN 0.026 nan 8.240 nan 0.000 0.545 402 R N 2.626 123.157 120.500 0.052 0.000 2.300 402 R HA 0.102 4.445 4.340 0.006 0.000 0.199 402 R C 0.502 176.849 176.300 0.077 0.000 0.920 402 R CA 0.214 56.343 56.100 0.049 0.000 1.046 402 R CB 0.238 30.557 30.300 0.032 0.000 0.984 402 R HN 0.478 nan 8.270 nan 0.000 0.493 403 K N 1.987 122.472 120.400 0.143 0.000 3.006 403 K HA 0.079 4.402 4.320 0.006 0.000 0.262 403 K C 0.833 177.563 176.600 0.218 0.000 1.289 403 K CA -0.044 56.344 56.287 0.169 0.000 1.245 403 K CB 0.637 33.343 32.500 0.344 0.000 1.614 403 K HN 0.011 nan 8.250 nan 0.000 0.322 404 Q N 0.479 120.368 119.800 0.148 0.000 2.364 404 Q HA -0.164 4.180 4.340 0.006 0.000 0.209 404 Q C 1.518 177.589 176.000 0.118 0.000 0.977 404 Q CA 1.069 56.997 55.803 0.209 0.000 0.885 404 Q CB -0.031 28.783 28.738 0.127 0.000 0.941 404 Q HN 0.542 nan 8.270 nan 0.000 0.464 405 K N -0.806 119.524 120.400 -0.117 0.000 2.281 405 K HA -0.153 4.171 4.320 0.006 0.000 0.203 405 K C 1.117 177.554 176.600 -0.270 0.000 1.046 405 K CA 1.299 57.446 56.287 -0.233 0.000 0.938 405 K CB -0.369 31.906 32.500 -0.374 0.000 0.737 405 K HN 0.134 nan 8.250 nan 0.000 0.458 406 Y N 0.309 120.520 120.300 -0.149 0.000 2.544 406 Y HA 0.200 4.754 4.550 0.007 0.000 0.286 406 Y C 0.175 175.714 175.900 -0.602 0.000 1.141 406 Y CA -0.310 57.511 58.100 -0.466 0.000 1.299 406 Y CB -0.035 37.946 38.460 -0.798 0.000 1.030 406 Y HN -0.100 nan 8.280 nan 0.000 0.543 407 F N -1.550 118.519 119.950 0.198 0.000 2.546 407 F HA 0.480 5.011 4.527 0.006 0.000 0.320 407 F C -0.933 174.991 175.800 0.208 0.000 1.076 407 F CA -1.890 56.219 58.000 0.181 0.000 0.928 407 F CB 1.516 40.589 39.000 0.122 0.000 1.189 407 F HN -0.286 nan 8.300 nan 0.000 0.465 408 Y N 1.208 121.656 120.300 0.247 0.000 2.362 408 Y HA 0.429 4.982 4.550 0.006 0.000 0.326 408 Y C 0.035 176.015 175.900 0.133 0.000 1.083 408 Y CA -0.716 57.471 58.100 0.145 0.000 1.073 408 Y CB 1.395 39.911 38.460 0.092 0.000 1.211 408 Y HN 0.787 nan 8.280 nan 0.000 0.433 409 K N 2.990 123.189 120.400 -0.335 0.000 3.096 409 K HA -0.029 4.295 4.320 0.006 0.000 0.266 409 K C 1.205 177.793 176.600 -0.020 0.000 1.043 409 K CA 1.566 57.718 56.287 -0.226 0.000 0.758 409 K CB -2.659 29.689 32.500 -0.253 0.000 1.260 409 K HN 2.565 nan 8.250 nan 0.000 0.481 410 G N -2.970 105.847 108.800 0.028 0.000 2.189 410 G HA2 0.084 4.048 3.960 0.006 0.000 0.267 410 G HA3 0.084 4.048 3.960 0.006 0.000 0.267 410 G C 1.127 176.074 174.900 0.078 0.000 0.975 410 G CA 1.141 46.263 45.100 0.035 0.000 0.644 410 G HN 2.329 nan 8.290 nan 0.000 0.537 411 G N -1.077 107.841 108.800 0.196 0.000 2.481 411 G HA2 0.705 4.669 3.960 0.006 0.000 0.315 411 G HA3 0.705 4.669 3.960 0.006 0.000 0.315 411 G C -0.415 174.741 174.900 0.428 0.000 1.231 411 G CA -0.791 44.470 45.100 0.270 0.000 0.968 411 G HN 0.739 nan 8.290 nan 0.000 0.482 412 L N 1.109 122.578 121.223 0.410 0.000 2.490 412 L HA 0.368 4.712 4.340 0.006 0.000 0.274 412 L C 0.248 177.342 176.870 0.373 0.000 1.201 412 L CA 0.180 55.197 54.840 0.296 0.000 0.869 412 L CB 1.316 43.491 42.059 0.194 0.000 1.123 412 L HN 0.214 nan 8.230 nan 0.000 0.484 413 V N 7.122 127.207 119.914 0.285 0.000 2.417 413 V HA 0.731 4.854 4.120 0.006 0.000 0.291 413 V C -1.154 175.150 176.094 0.350 0.000 1.024 413 V CA -0.293 62.167 62.300 0.267 0.000 0.861 413 V CB 1.249 33.178 31.823 0.177 0.000 0.985 413 V HN 0.859 nan 8.190 nan 0.000 0.436 414 W N 4.285 125.590 121.300 0.008 0.000 3.153 414 W HA 0.440 5.104 4.660 0.007 0.000 0.316 414 W C -1.795 174.726 176.519 0.002 0.000 1.255 414 W CA -1.240 56.110 57.345 0.008 0.000 1.192 414 W CB 1.331 30.803 29.460 0.020 0.000 1.400 414 W HN 0.534 nan 8.180 nan 0.000 0.568 415 D N 1.720 122.193 120.400 0.121 0.000 2.411 415 D HA 0.181 4.824 4.640 0.006 0.000 0.225 415 D C 0.781 177.083 176.300 0.003 0.000 1.156 415 D CA 0.143 54.128 54.000 -0.024 0.000 0.874 415 D CB 0.876 41.692 40.800 0.027 0.000 1.034 415 D HN 0.413 nan 8.370 nan 0.000 0.502 416 E N 2.258 122.290 120.200 -0.281 0.000 2.268 416 E HA -0.163 4.191 4.350 0.006 0.000 0.195 416 E C 0.907 177.502 176.600 -0.008 0.000 0.995 416 E CA 0.454 56.714 56.400 -0.233 0.000 0.836 416 E CB 0.197 29.621 29.700 -0.460 0.000 0.763 416 E HN 0.336 nan 8.360 nan 0.000 0.491 417 N N 0.479 119.164 118.700 -0.024 0.000 2.353 417 N HA -0.049 4.694 4.740 0.006 0.000 0.185 417 N C 0.216 175.750 175.510 0.038 0.000 1.098 417 N CA 0.080 53.134 53.050 0.006 0.000 0.872 417 N CB 0.392 38.867 38.487 -0.020 0.000 0.970 417 N HN 0.042 nan 8.380 nan 0.000 0.467 418 S N -1.187 114.551 115.700 0.063 0.000 2.617 418 S HA 0.062 4.536 4.470 0.006 0.000 0.259 418 S C 1.589 176.244 174.600 0.090 0.000 1.301 418 S CA 0.006 58.249 58.200 0.071 0.000 0.984 418 S CB 0.859 64.110 63.200 0.085 0.000 0.954 418 S HN 0.280 nan 8.310 nan 0.000 0.572 419 S N 0.078 115.822 115.700 0.073 0.000 2.399 419 S HA -0.145 4.328 4.470 0.006 0.000 0.231 419 S C 1.032 175.701 174.600 0.115 0.000 1.022 419 S CA 1.289 59.534 58.200 0.075 0.000 0.983 419 S CB -0.823 62.400 63.200 0.038 0.000 0.803 419 S HN 0.737 nan 8.310 nan 0.000 0.480 420 D N 2.023 122.495 120.400 0.119 0.000 2.123 420 D HA 0.108 4.752 4.640 0.006 0.000 0.200 420 D C 2.260 178.700 176.300 0.234 0.000 0.976 420 D CA 1.307 55.400 54.000 0.155 0.000 0.831 420 D CB -1.098 39.770 40.800 0.113 0.000 0.974 420 D HN 0.514 nan 8.370 nan 0.000 0.469 421 G N 1.117 110.078 108.800 0.268 0.000 2.446 421 G HA2 -0.278 3.686 3.960 0.006 0.000 0.217 421 G HA3 -0.278 3.686 3.960 0.006 0.000 0.217 421 G C 1.729 176.822 174.900 0.322 0.000 1.168 421 G CA 0.495 45.845 45.100 0.417 0.000 0.771 421 G HN 0.111 nan 8.290 nan 0.000 0.551 422 R N -0.541 120.087 120.500 0.213 0.000 2.075 422 R HA -0.053 4.291 4.340 0.006 0.000 0.232 422 R C 2.198 178.590 176.300 0.153 0.000 1.126 422 R CA 1.128 57.322 56.100 0.156 0.000 0.963 422 R CB -1.351 29.018 30.300 0.115 0.000 0.858 422 R HN 0.540 nan 8.270 nan 0.000 0.435 423 Y N 1.672 122.007 120.300 0.059 0.000 2.070 423 Y HA -0.255 4.298 4.550 0.006 0.000 0.280 423 Y C 2.304 178.220 175.900 0.027 0.000 1.148 423 Y CA 1.560 59.677 58.100 0.028 0.000 1.125 423 Y CB -0.532 37.935 38.460 0.011 0.000 0.975 423 Y HN -0.230 nan 8.280 nan 0.000 0.492 424 V N 0.932 120.851 119.914 0.008 0.000 2.255 424 V HA -0.361 3.763 4.120 0.006 0.000 0.247 424 V C 2.314 178.365 176.094 -0.072 0.000 1.051 424 V CA 2.529 64.778 62.300 -0.086 0.000 1.018 424 V CB -0.707 31.090 31.823 -0.045 0.000 0.641 424 V HN 0.364 nan 8.190 nan 0.000 0.445 425 K N -0.332 120.100 120.400 0.054 0.000 2.103 425 K HA -0.260 4.064 4.320 0.006 0.000 0.207 425 K C 2.184 178.788 176.600 0.005 0.000 1.048 425 K CA 1.817 58.157 56.287 0.087 0.000 0.930 425 K CB -0.132 32.474 32.500 0.176 0.000 0.716 425 K HN 0.438 nan 8.250 nan 0.000 0.444 426 E N 0.777 120.948 120.200 -0.049 0.000 2.086 426 E HA -0.049 4.305 4.350 0.006 0.000 0.190 426 E C 1.324 177.841 176.600 -0.139 0.000 0.975 426 E CA 1.181 57.534 56.400 -0.078 0.000 0.813 426 E CB 0.188 29.848 29.700 -0.067 0.000 0.768 426 E HN 0.217 nan 8.360 nan 0.000 0.457 427 N N -1.116 117.427 118.700 -0.262 0.000 2.368 427 N HA 0.057 4.801 4.740 0.006 0.000 0.178 427 N C -0.474 174.954 175.510 -0.136 0.000 1.076 427 N CA 0.220 53.099 53.050 -0.286 0.000 0.889 427 N CB 0.546 38.660 38.487 -0.620 0.000 1.040 427 N HN 0.086 nan 8.380 nan 0.000 0.463 428 C N 3.169 122.404 119.300 -0.109 0.000 2.225 428 C HA 0.421 4.885 4.460 0.006 0.000 0.328 428 C C 0.426 175.458 174.990 0.070 0.000 1.187 428 C CA -0.892 58.139 59.018 0.022 0.000 1.665 428 C CB -0.309 27.423 27.740 -0.013 0.000 2.253 428 C HN 0.071 nan 8.230 nan 0.000 0.497 429 K N 2.854 123.348 120.400 0.156 0.000 2.295 429 K HA 0.553 4.877 4.320 0.006 0.000 0.239 429 K C -2.767 173.919 176.600 0.144 0.000 0.991 429 K CA -2.307 54.003 56.287 0.039 0.000 0.845 429 K CB 0.778 33.156 32.500 -0.202 0.000 1.197 429 K HN 0.138 nan 8.250 nan 0.000 0.441 430 P HA -0.046 nan 4.420 nan 0.000 0.264 430 P C 1.002 178.439 177.300 0.229 0.000 1.183 430 P CA -0.169 63.009 63.100 0.130 0.000 0.763 430 P CB 0.404 32.146 31.700 0.069 0.000 0.807 431 L N 4.940 126.339 121.223 0.294 0.000 2.054 431 L HA -0.286 4.058 4.340 0.006 0.000 0.220 431 L C 2.037 179.207 176.870 0.500 0.000 1.081 431 L CA 2.106 57.212 54.840 0.445 0.000 0.780 431 L CB -0.890 41.320 42.059 0.252 0.000 0.893 431 L HN 0.343 nan 8.230 nan 0.000 0.438 432 K N -0.824 119.705 120.400 0.214 0.000 2.074 432 K HA -0.199 4.125 4.320 0.006 0.000 0.209 432 K C 2.144 178.653 176.600 -0.152 0.000 1.048 432 K CA 1.725 57.998 56.287 -0.025 0.000 0.926 432 K CB -0.331 32.157 32.500 -0.019 0.000 0.713 432 K HN 0.682 nan 8.250 nan 0.000 0.444 433 S N -0.111 115.536 115.700 -0.090 0.000 2.465 433 S HA -0.163 4.311 4.470 0.006 0.000 0.241 433 S C 1.486 175.943 174.600 -0.238 0.000 1.000 433 S CA 0.871 58.947 58.200 -0.207 0.000 0.964 433 S CB -0.431 62.599 63.200 -0.284 0.000 0.763 433 S HN 0.304 nan 8.310 nan 0.000 0.512 434 Y N 1.312 121.651 120.300 0.065 0.000 2.490 434 Y HA 0.415 4.968 4.550 0.006 0.000 0.281 434 Y C 1.080 177.026 175.900 0.076 0.000 1.174 434 Y CA -0.357 57.863 58.100 0.201 0.000 1.295 434 Y CB -0.530 38.270 38.460 0.567 0.000 1.062 434 Y HN 0.249 nan 8.280 nan 0.000 0.522 435 M N 0.799 120.246 119.600 -0.254 0.000 2.246 435 M HA -0.024 4.460 4.480 0.006 0.000 0.350 435 M C 0.858 177.153 176.300 -0.008 0.000 1.406 435 M CA 0.497 55.609 55.300 -0.313 0.000 1.089 435 M CB 0.783 33.051 32.600 -0.553 0.000 1.782 435 M HN 0.327 nan 8.290 nan 0.000 0.457 436 L N 1.700 123.017 121.223 0.157 0.000 2.270 436 L HA -0.009 4.334 4.340 0.006 0.000 0.210 436 L C 0.757 177.529 176.870 -0.162 0.000 1.104 436 L CA 0.667 55.488 54.840 -0.031 0.000 0.804 436 L CB -0.086 41.906 42.059 -0.111 0.000 0.937 436 L HN 0.652 nan 8.230 nan 0.000 0.450 437 Q N -1.089 118.521 119.800 -0.316 0.000 2.416 437 Q HA 0.198 4.541 4.340 0.006 0.000 0.281 437 Q C -0.645 175.182 176.000 -0.288 0.000 1.067 437 Q CA -0.440 55.097 55.803 -0.442 0.000 0.809 437 Q CB 2.097 30.323 28.738 -0.853 0.000 1.418 437 Q HN -0.107 nan 8.270 nan 0.000 0.411 438 D N 0.153 120.460 120.400 -0.156 0.000 2.346 438 D HA -0.023 4.621 4.640 0.006 0.000 0.206 438 D C 0.615 176.919 176.300 0.007 0.000 1.001 438 D CA 0.493 54.455 54.000 -0.064 0.000 0.871 438 D CB 0.404 41.171 40.800 -0.055 0.000 0.943 438 D HN 0.523 nan 8.370 nan 0.000 0.518 439 S N 0.488 116.209 115.700 0.035 0.000 2.569 439 S HA -0.056 4.418 4.470 0.006 0.000 0.274 439 S C 1.488 176.185 174.600 0.161 0.000 1.353 439 S CA -0.612 57.654 58.200 0.109 0.000 1.023 439 S CB 1.065 64.349 63.200 0.139 0.000 0.876 439 S HN 0.053 nan 8.310 nan 0.000 0.540 440 L N 1.800 123.096 121.223 0.122 0.000 1.997 440 L HA -0.226 4.118 4.340 0.006 0.000 0.216 440 L C 2.663 179.623 176.870 0.149 0.000 1.074 440 L CA 2.674 57.581 54.840 0.112 0.000 0.763 440 L CB -1.354 40.752 42.059 0.079 0.000 0.890 440 L HN 0.983 nan 8.230 nan 0.000 0.434 441 E N -2.463 117.837 120.200 0.167 0.000 2.209 441 E HA -0.257 4.097 4.350 0.006 0.000 0.196 441 E C 1.895 178.577 176.600 0.137 0.000 0.993 441 E CA 1.596 58.102 56.400 0.177 0.000 0.819 441 E CB -0.656 29.111 29.700 0.111 0.000 0.745 441 E HN 0.689 nan 8.360 nan 0.000 0.477 442 H N 0.334 119.492 119.070 0.147 0.000 2.415 442 H HA 0.039 4.599 4.556 0.007 0.000 0.297 442 H C 2.369 177.749 175.328 0.087 0.000 1.048 442 H CA 1.224 57.345 56.048 0.121 0.000 1.365 442 H CB 0.326 30.171 29.762 0.138 0.000 1.421 442 H HN 0.085 nan 8.280 nan 0.000 0.533 443 V N 1.543 121.564 119.914 0.180 0.000 2.332 443 V HA -0.274 3.850 4.120 0.006 0.000 0.248 443 V C 2.282 178.429 176.094 0.088 0.000 1.055 443 V CA 1.781 64.148 62.300 0.112 0.000 1.038 443 V CB -0.461 31.412 31.823 0.083 0.000 0.651 443 V HN 0.420 nan 8.190 nan 0.000 0.450 444 Q N -0.803 119.043 119.800 0.076 0.000 2.167 444 Q HA -0.174 4.170 4.340 0.006 0.000 0.202 444 Q C 2.217 178.023 176.000 -0.324 0.000 0.970 444 Q CA 1.421 57.269 55.803 0.075 0.000 0.855 444 Q CB -0.299 28.591 28.738 0.254 0.000 0.911 444 Q HN 0.533 nan 8.270 nan 0.000 0.438 445 L N -0.151 120.684 121.223 -0.647 0.000 2.017 445 L HA -0.119 4.225 4.340 0.006 0.000 0.208 445 L C 1.790 178.206 176.870 -0.755 0.000 1.073 445 L CA 1.736 55.839 54.840 -1.227 0.000 0.745 445 L CB -0.560 40.831 42.059 -1.113 0.000 0.894 445 L HN 0.099 nan 8.230 nan 0.000 0.432 446 F N 0.080 119.766 119.950 -0.441 0.000 2.216 446 F HA -0.225 4.305 4.527 0.004 0.000 0.300 446 F C 2.539 178.219 175.800 -0.201 0.000 1.085 446 F CA 1.928 59.768 58.000 -0.267 0.000 1.326 446 F CB -0.467 38.444 39.000 -0.148 0.000 1.027 446 F HN 0.334 nan 8.300 nan 0.000 0.497 447 D N 0.412 120.792 120.400 -0.035 0.000 2.097 447 D HA -0.170 4.474 4.640 0.006 0.000 0.197 447 D C 2.316 178.538 176.300 -0.130 0.000 0.984 447 D CA 1.029 55.032 54.000 0.006 0.000 0.826 447 D CB -0.104 40.779 40.800 0.138 0.000 0.973 447 D HN 0.258 nan 8.370 nan 0.000 0.460 448 L N 0.862 121.816 121.223 -0.448 0.000 2.012 448 L HA -0.149 4.195 4.340 0.006 0.000 0.210 448 L C 2.589 179.234 176.870 -0.375 0.000 1.073 448 L CA 1.584 56.050 54.840 -0.624 0.000 0.748 448 L CB -0.719 40.718 42.059 -1.038 0.000 0.891 448 L HN 0.053 nan 8.230 nan 0.000 0.431 449 M N -1.094 118.244 119.600 -0.436 0.000 2.082 449 M HA -0.261 4.223 4.480 0.006 0.000 0.258 449 M C 2.453 178.577 176.300 -0.293 0.000 1.069 449 M CA 1.941 57.004 55.300 -0.396 0.000 1.102 449 M CB -0.423 31.849 32.600 -0.548 0.000 1.336 449 M HN 0.232 nan 8.290 nan 0.000 0.404 450 R N 0.682 121.060 120.500 -0.203 0.000 2.091 450 R HA -0.105 4.239 4.340 0.006 0.000 0.238 450 R C 1.919 178.163 176.300 -0.093 0.000 1.136 450 R CA 1.823 57.854 56.100 -0.114 0.000 0.959 450 R CB -0.330 29.959 30.300 -0.018 0.000 0.856 450 R HN 0.301 nan 8.270 nan 0.000 0.437 451 R N -0.818 119.639 120.500 -0.071 0.000 2.148 451 R HA 0.035 4.379 4.340 0.006 0.000 0.223 451 R C 2.246 178.529 176.300 -0.028 0.000 1.088 451 R CA 1.572 57.663 56.100 -0.015 0.000 0.985 451 R CB -0.183 30.133 30.300 0.027 0.000 0.880 451 R HN 0.274 nan 8.270 nan 0.000 0.451 452 M N 0.169 119.708 119.600 -0.102 0.000 2.319 452 M HA -0.048 4.435 4.480 0.006 0.000 0.265 452 M C 0.940 177.143 176.300 -0.162 0.000 1.068 452 M CA 1.243 56.483 55.300 -0.101 0.000 1.118 452 M CB 0.274 32.779 32.600 -0.158 0.000 1.395 452 M HN 0.075 nan 8.290 nan 0.000 0.435 453 L N 0.118 121.166 121.223 -0.292 0.000 2.912 453 L HA 0.172 4.516 4.340 0.006 0.000 0.240 453 L C 0.034 176.812 176.870 -0.153 0.000 1.262 453 L CA -0.405 54.096 54.840 -0.565 0.000 1.058 453 L CB -0.201 41.361 42.059 -0.829 0.000 1.383 453 L HN 0.022 nan 8.230 nan 0.000 0.512 454 E N 0.088 120.329 120.200 0.069 0.000 2.366 454 E HA 0.010 4.364 4.350 0.006 0.000 0.266 454 E C 0.667 177.457 176.600 0.316 0.000 1.015 454 E CA 0.056 56.555 56.400 0.165 0.000 0.906 454 E CB 0.813 30.605 29.700 0.153 0.000 0.979 454 E HN 0.128 nan 8.360 nan 0.000 0.443 455 F N 1.110 121.231 119.950 0.286 0.000 2.065 455 F HA -0.224 4.307 4.527 0.007 0.000 0.298 455 F C 1.456 177.298 175.800 0.071 0.000 1.112 455 F CA 1.401 59.502 58.000 0.169 0.000 1.212 455 F CB -0.090 38.968 39.000 0.096 0.000 0.975 455 F HN 0.354 nan 8.300 nan 0.000 0.476 456 D N 1.364 121.933 120.400 0.282 0.000 2.358 456 D HA 0.036 4.680 4.640 0.006 0.000 0.258 456 D C -1.544 174.841 176.300 0.142 0.000 1.223 456 D CA -2.163 51.941 54.000 0.174 0.000 0.886 456 D CB 0.965 41.853 40.800 0.146 0.000 1.120 456 D HN -0.028 nan 8.370 nan 0.000 0.482 457 P HA -0.182 nan 4.420 nan 0.000 0.217 457 P C 0.937 178.292 177.300 0.092 0.000 1.148 457 P CA 1.020 64.181 63.100 0.102 0.000 0.828 457 P CB 0.174 31.922 31.700 0.080 0.000 0.783 458 A N -0.240 122.627 122.820 0.078 0.000 2.067 458 A HA -0.151 4.173 4.320 0.006 0.000 0.219 458 A C 2.251 179.873 177.584 0.063 0.000 1.158 458 A CA 1.232 53.304 52.037 0.059 0.000 0.661 458 A CB -0.747 18.278 19.000 0.042 0.000 0.801 458 A HN 0.147 nan 8.150 nan 0.000 0.452 459 Q N -0.893 118.956 119.800 0.081 0.000 2.391 459 Q HA 0.086 4.430 4.340 0.006 0.000 0.211 459 Q C 0.847 176.906 176.000 0.097 0.000 0.908 459 Q CA -0.071 55.782 55.803 0.083 0.000 0.920 459 Q CB 0.013 28.805 28.738 0.090 0.000 1.056 459 Q HN 0.654 nan 8.270 nan 0.000 0.523 460 R N 1.485 122.054 120.500 0.116 0.000 2.583 460 R HA 0.013 4.357 4.340 0.006 0.000 0.274 460 R C 0.222 176.585 176.300 0.105 0.000 0.998 460 R CA 0.007 56.181 56.100 0.123 0.000 1.081 460 R CB 0.167 30.559 30.300 0.154 0.000 0.940 460 R HN 0.121 nan 8.270 nan 0.000 0.413 461 I N 3.497 124.126 120.570 0.098 0.000 2.815 461 I HA -0.077 4.097 4.170 0.006 0.000 0.291 461 I C 0.556 176.743 176.117 0.116 0.000 1.209 461 I CA 0.570 61.933 61.300 0.104 0.000 1.431 461 I CB 0.728 38.789 38.000 0.102 0.000 1.351 461 I HN 0.803 nan 8.210 nan 0.000 0.585 462 T N 4.678 119.305 114.554 0.121 0.000 2.874 462 T HA 0.310 4.663 4.350 0.006 0.000 0.281 462 T C 1.181 175.971 174.700 0.150 0.000 0.994 462 T CA -0.805 61.375 62.100 0.133 0.000 1.015 462 T CB 1.296 70.235 68.868 0.118 0.000 1.028 462 T HN 0.582 nan 8.240 nan 0.000 0.523 463 L N 0.795 122.117 121.223 0.165 0.000 2.156 463 L HA 0.065 4.409 4.340 0.006 0.000 0.208 463 L C 3.154 180.111 176.870 0.146 0.000 1.095 463 L CA 1.154 56.083 54.840 0.149 0.000 0.770 463 L CB -1.010 41.117 42.059 0.113 0.000 0.914 463 L HN 0.935 nan 8.230 nan 0.000 0.439 464 A N 0.508 123.411 122.820 0.138 0.000 1.883 464 A HA -0.234 4.090 4.320 0.006 0.000 0.217 464 A C 2.169 179.844 177.584 0.151 0.000 1.186 464 A CA 1.833 53.949 52.037 0.131 0.000 0.624 464 A CB -0.397 18.671 19.000 0.112 0.000 0.822 464 A HN 0.440 nan 8.150 nan 0.000 0.444 465 E N -0.316 119.976 120.200 0.152 0.000 2.107 465 E HA 0.001 4.355 4.350 0.006 0.000 0.191 465 E C 2.292 179.031 176.600 0.231 0.000 0.982 465 E CA 0.812 57.313 56.400 0.167 0.000 0.809 465 E CB -0.293 29.494 29.700 0.145 0.000 0.756 465 E HN 0.611 nan 8.360 nan 0.000 0.459 466 A N 1.296 124.265 122.820 0.247 0.000 1.883 466 A HA -0.189 4.135 4.320 0.006 0.000 0.217 466 A C 2.152 180.042 177.584 0.510 0.000 1.186 466 A CA 1.184 53.427 52.037 0.343 0.000 0.624 466 A CB -0.776 18.396 19.000 0.286 0.000 0.822 466 A HN 0.178 nan 8.150 nan 0.000 0.444 467 L N -1.291 120.146 121.223 0.357 0.000 2.349 467 L HA -0.141 4.203 4.340 0.006 0.000 0.220 467 L C 1.824 178.929 176.870 0.392 0.000 1.130 467 L CA 0.431 55.461 54.840 0.316 0.000 0.791 467 L CB -0.321 41.845 42.059 0.178 0.000 0.918 467 L HN 0.289 nan 8.230 nan 0.000 0.444 468 L N -1.957 119.476 121.223 0.349 0.000 2.585 468 L HA 0.099 4.443 4.340 0.006 0.000 0.226 468 L C 1.218 178.251 176.870 0.271 0.000 1.113 468 L CA 0.357 55.357 54.840 0.266 0.000 0.876 468 L CB -0.523 41.646 42.059 0.184 0.000 1.072 468 L HN 0.154 nan 8.230 nan 0.000 0.468 469 H N 1.962 121.198 119.070 0.278 0.000 2.897 469 H HA 0.025 4.588 4.556 0.012 0.000 0.347 469 H C -1.436 173.972 175.328 0.133 0.000 1.068 469 H CA -0.981 55.170 56.048 0.172 0.000 1.426 469 H CB 1.397 31.233 29.762 0.123 0.000 1.410 469 H HN -0.042 nan 8.280 nan 0.000 0.597 470 P HA -0.199 nan 4.420 nan 0.000 0.221 470 P C 1.534 178.917 177.300 0.138 0.000 1.145 470 P CA 0.780 63.887 63.100 0.012 0.000 0.795 470 P CB -0.213 31.440 31.700 -0.079 0.000 0.775 471 F N 0.688 120.709 119.950 0.118 0.000 2.192 471 F HA -0.169 4.362 4.527 0.005 0.000 0.301 471 F C 1.553 177.212 175.800 -0.236 0.000 1.079 471 F CA 1.247 59.163 58.000 -0.140 0.000 1.303 471 F CB -0.898 37.859 39.000 -0.405 0.000 1.024 471 F HN -0.245 nan 8.300 nan 0.000 0.494 472 F N -0.050 119.888 119.950 -0.019 0.000 2.811 472 F HA 0.245 4.771 4.527 -0.001 0.000 0.301 472 F C 2.235 177.893 175.800 -0.235 0.000 1.151 472 F CA 0.400 58.270 58.000 -0.217 0.000 1.412 472 F CB -1.437 37.517 39.000 -0.077 0.000 1.113 472 F HN 0.058 nan 8.300 nan 0.000 0.579 473 A N 0.137 122.942 122.820 -0.026 0.000 2.066 473 A HA 0.078 4.402 4.320 0.006 0.000 0.218 473 A C 2.513 180.034 177.584 -0.104 0.000 1.157 473 A CA 1.310 53.316 52.037 -0.051 0.000 0.670 473 A CB -1.174 17.814 19.000 -0.020 0.000 0.804 473 A HN 0.366 nan 8.150 nan 0.000 0.453 474 G N -0.659 108.049 108.800 -0.154 0.000 2.848 474 G HA2 0.253 4.216 3.960 0.006 0.000 0.208 474 G HA3 0.253 4.216 3.960 0.006 0.000 0.208 474 G C 0.556 175.345 174.900 -0.186 0.000 1.152 474 G CA -0.219 44.783 45.100 -0.165 0.000 0.789 474 G HN 0.413 nan 8.290 nan 0.000 0.531 475 L N 1.955 123.045 121.223 -0.222 0.000 2.426 475 L HA 0.238 4.582 4.340 0.006 0.000 0.271 475 L C 1.328 178.056 176.870 -0.236 0.000 1.169 475 L CA -0.531 54.151 54.840 -0.263 0.000 0.836 475 L CB 0.797 42.616 42.059 -0.400 0.000 1.112 475 L HN 0.121 nan 8.230 nan 0.000 0.465 476 T N -0.615 113.796 114.554 -0.238 0.000 2.898 476 T HA 0.174 4.528 4.350 0.006 0.000 0.301 476 T C -1.854 172.712 174.700 -0.224 0.000 1.049 476 T CA -1.587 60.393 62.100 -0.199 0.000 1.095 476 T CB 1.103 69.862 68.868 -0.181 0.000 0.976 476 T HN 0.374 nan 8.240 nan 0.000 0.539 477 P HA -0.039 nan 4.420 nan 0.000 0.218 477 P C 1.606 178.798 177.300 -0.180 0.000 1.148 477 P CA 0.653 63.654 63.100 -0.165 0.000 0.822 477 P CB -0.027 31.605 31.700 -0.113 0.000 0.784 478 E N -0.198 119.896 120.200 -0.176 0.000 2.072 478 E HA -0.192 4.162 4.350 0.006 0.000 0.191 478 E C 1.972 178.434 176.600 -0.231 0.000 0.985 478 E CA 1.203 57.503 56.400 -0.166 0.000 0.801 478 E CB -1.068 28.545 29.700 -0.145 0.000 0.750 478 E HN 0.578 nan 8.360 nan 0.000 0.452 479 E N -0.205 119.783 120.200 -0.352 0.000 2.047 479 E HA -0.153 4.200 4.350 0.006 0.000 0.191 479 E C 2.382 178.722 176.600 -0.434 0.000 0.987 479 E CA 1.212 57.309 56.400 -0.505 0.000 0.799 479 E CB -0.175 29.099 29.700 -0.711 0.000 0.752 479 E HN 0.061 nan 8.360 nan 0.000 0.449 480 R N 0.968 121.165 120.500 -0.504 0.000 2.070 480 R HA -0.139 4.205 4.340 0.006 0.000 0.233 480 R C 2.489 178.464 176.300 -0.542 0.000 1.137 480 R CA 2.145 57.879 56.100 -0.611 0.000 0.945 480 R CB -0.612 29.426 30.300 -0.436 0.000 0.845 480 R HN 0.187 nan 8.270 nan 0.000 0.430 481 S N -0.835 114.660 115.700 -0.343 0.000 2.419 481 S HA 0.074 4.548 4.470 0.006 0.000 0.233 481 S C 0.304 174.857 174.600 -0.079 0.000 1.016 481 S CA 1.165 59.256 58.200 -0.183 0.000 0.974 481 S CB -0.473 62.673 63.200 -0.089 0.000 0.786 481 S HN 0.346 nan 8.310 nan 0.000 0.492 482 F N 0.000 119.931 119.950 -0.032 0.000 2.286 482 F HA 0.000 4.532 4.527 0.009 0.000 0.279 482 F CA 0.000 57.967 58.000 -0.055 0.000 1.383 482 F CB 0.000 38.892 39.000 -0.180 0.000 1.145 482 F HN 0.000 nan 8.300 nan 0.000 0.574