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 1yq8_1_A DATA FIRST_RESID 142 DATA SEQUENCE VVVEDSGASF GESLLDTTSE PGKILVKRIS GGSGITVTDY GDQVEIEASX DATA SEQUENCE XXXXXXXVTD ALSLMYSTST GGPASIAANA LTDFDLSGAL TVNSVGTGLT DATA SEQUENCE KSAAGIQLAA GKSGLYQITM TVKNNTVTTG NYLLRVKYGS SDFVVACPAS DATA SEQUENCE SLTAGGTISL LIYCNVLGVV SLDVLKFSLC NDGAALSNYI INITAAKIN 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 142 V HA 0.000 nan 4.120 nan 0.000 0.244 142 V C 0.000 176.096 176.094 0.003 0.000 1.182 142 V CA 0.000 62.301 62.300 0.002 0.000 1.235 142 V CB 0.000 31.825 31.823 0.002 0.000 1.184 143 V N -2.166 117.749 119.914 0.003 0.000 3.160 143 V HA 1.058 5.178 4.120 0.000 0.000 0.310 143 V C 0.009 176.105 176.094 0.004 0.000 1.181 143 V CA -0.732 61.569 62.300 0.003 0.000 1.047 143 V CB 1.215 33.040 31.823 0.002 0.000 1.068 143 V HN 2.738 nan 8.190 nan 0.000 0.441 144 V N -0.441 119.476 119.914 0.005 0.000 3.386 144 V HA 0.134 4.254 4.120 0.000 0.000 0.486 144 V C -0.608 175.491 176.094 0.009 0.000 0.682 144 V CA 0.767 63.071 62.300 0.007 0.000 2.032 144 V CB -0.781 31.046 31.823 0.006 0.000 2.477 144 V HN 2.032 nan 8.190 nan 0.000 0.503 145 E N 0.824 121.031 120.200 0.012 0.000 2.413 145 E HA 0.789 5.139 4.350 0.000 0.000 0.277 145 E C -0.686 175.926 176.600 0.019 0.000 0.958 145 E CA -0.075 56.333 56.400 0.014 0.000 0.779 145 E CB 1.780 31.488 29.700 0.013 0.000 1.278 145 E HN 1.383 nan 8.360 nan 0.000 0.456 146 D N -0.791 119.620 120.400 0.019 0.000 2.228 146 D HA 0.662 5.302 4.640 0.000 0.000 0.247 146 D C 0.591 176.905 176.300 0.023 0.000 0.995 146 D CA -0.063 53.952 54.000 0.024 0.000 0.903 146 D CB 1.393 42.206 40.800 0.022 0.000 1.205 146 D HN 0.724 nan 8.370 nan 0.000 0.459 147 S N -1.924 113.793 115.700 0.028 0.000 2.818 147 S HA 0.591 5.061 4.470 0.000 0.000 0.251 147 S C 1.776 176.384 174.600 0.014 0.000 1.083 147 S CA 1.333 59.545 58.200 0.021 0.000 0.871 147 S CB 0.450 63.666 63.200 0.027 0.000 0.831 147 S HN 2.164 nan 8.310 nan 0.000 0.470 148 G N 0.588 109.396 108.800 0.014 0.000 3.700 148 G HA2 0.237 4.197 3.960 0.000 0.000 0.211 148 G HA3 0.237 4.197 3.960 0.000 0.000 0.211 148 G C 0.881 175.772 174.900 -0.015 0.000 1.777 148 G CA 0.563 45.663 45.100 -0.001 0.000 1.460 148 G HN 1.636 nan 8.290 nan 0.000 0.615 149 A N 0.237 123.048 122.820 -0.016 0.000 2.445 149 A HA 0.934 5.254 4.320 0.000 0.000 0.270 149 A C 1.585 179.160 177.584 -0.015 0.000 1.495 149 A CA 2.312 54.329 52.037 -0.032 0.000 0.840 149 A CB -0.259 18.727 19.000 -0.024 0.000 1.472 149 A HN 2.896 nan 8.150 nan 0.000 0.541 150 S N -2.664 113.029 115.700 -0.012 0.000 3.654 150 S HA -0.096 4.374 4.470 0.000 0.000 0.640 150 S C -0.129 174.541 174.600 0.117 0.000 2.223 150 S CA 0.837 59.064 58.200 0.046 0.000 2.391 150 S CB -1.448 61.789 63.200 0.062 0.000 0.328 150 S HN 1.932 nan 8.310 nan 0.000 1.790 151 F N -0.456 119.495 119.950 0.001 0.000 3.168 151 F HA 0.547 5.074 4.527 0.000 0.000 0.330 151 F C 1.733 177.535 175.800 0.002 0.000 1.220 151 F CA -0.467 57.534 58.000 0.002 0.000 0.960 151 F CB 0.568 39.569 39.000 0.002 0.000 1.501 151 F HN 1.604 nan 8.300 nan 0.000 0.521 152 G N 1.468 110.181 108.800 -0.144 0.000 2.320 152 G HA2 -0.413 3.547 3.960 0.000 0.000 0.293 152 G HA3 -0.413 3.547 3.960 0.000 0.000 0.293 152 G C 0.714 175.562 174.900 -0.087 0.000 1.023 152 G CA 1.398 46.327 45.100 -0.285 0.000 0.692 152 G HN 0.727 nan 8.290 nan 0.000 0.540 153 E N -2.383 117.827 120.200 0.018 0.000 4.537 153 E HA -0.408 3.942 4.350 0.000 0.000 0.247 153 E C 1.481 178.084 176.600 0.005 0.000 0.792 153 E CA 2.235 58.648 56.400 0.021 0.000 1.356 153 E CB -1.510 28.194 29.700 0.007 0.000 1.709 153 E HN 1.402 nan 8.360 nan 0.000 0.385 154 S N -1.574 114.115 115.700 -0.018 0.000 1.341 154 S HA -0.278 4.192 4.470 0.000 0.000 0.249 154 S C 0.754 175.340 174.600 -0.023 0.000 0.629 154 S CA 1.934 60.123 58.200 -0.019 0.000 1.126 154 S CB -1.607 61.593 63.200 -0.000 0.000 1.168 154 S HN 0.614 nan 8.310 nan 0.000 0.497 155 L N 2.052 123.267 121.223 -0.014 0.000 2.851 155 L HA 0.607 4.947 4.340 0.000 0.000 0.237 155 L C 0.661 177.521 176.870 -0.017 0.000 1.257 155 L CA -0.437 54.395 54.840 -0.014 0.000 1.061 155 L CB -0.070 41.985 42.059 -0.006 0.000 1.372 155 L HN 0.470 nan 8.230 nan 0.000 0.493 156 L N 0.983 122.189 121.223 -0.028 0.000 2.420 156 L HA 0.186 4.526 4.340 0.000 0.000 0.198 156 L C 0.625 177.477 176.870 -0.030 0.000 1.165 156 L CA 1.129 55.951 54.840 -0.029 0.000 0.863 156 L CB -0.047 41.983 42.059 -0.048 0.000 1.371 156 L HN 0.527 nan 8.230 nan 0.000 0.536 157 D N -1.588 118.794 120.400 -0.030 0.000 2.737 157 D HA -0.163 4.477 4.640 0.000 0.000 0.243 157 D C 0.764 177.054 176.300 -0.016 0.000 1.109 157 D CA 0.980 54.965 54.000 -0.025 0.000 0.702 157 D CB -0.895 39.887 40.800 -0.030 0.000 1.068 157 D HN 0.812 nan 8.370 nan 0.000 0.432 158 T N -4.007 110.540 114.554 -0.012 0.000 3.081 158 T HA 0.179 4.529 4.350 0.000 0.000 0.250 158 T C 0.941 175.637 174.700 -0.006 0.000 1.100 158 T CA 0.601 62.696 62.100 -0.007 0.000 1.038 158 T CB 0.651 69.517 68.868 -0.004 0.000 0.962 158 T HN 0.242 nan 8.240 nan 0.000 0.516 159 T N 1.337 115.886 114.554 -0.008 0.000 2.833 159 T HA 0.526 4.876 4.350 0.000 0.000 0.297 159 T C 0.257 174.951 174.700 -0.009 0.000 1.015 159 T CA 0.247 62.343 62.100 -0.007 0.000 0.963 159 T CB 0.648 69.513 68.868 -0.004 0.000 0.955 159 T HN 0.555 nan 8.240 nan 0.000 0.449 160 S N 3.336 119.031 115.700 -0.007 0.000 4.504 160 S HA -0.023 4.448 4.470 0.000 0.000 0.075 160 S C -0.225 174.371 174.600 -0.007 0.000 0.897 160 S CA -0.239 57.956 58.200 -0.008 0.000 0.915 160 S CB -1.042 62.151 63.200 -0.011 0.000 0.495 160 S HN 0.649 nan 8.310 nan 0.000 0.786 161 E N 1.716 121.912 120.200 -0.006 0.000 3.124 161 E HA 0.274 4.624 4.350 0.000 0.000 0.331 161 E C -3.058 173.539 176.600 -0.004 0.000 1.139 161 E CA -1.291 55.105 56.400 -0.005 0.000 0.949 161 E CB 1.504 31.200 29.700 -0.006 0.000 1.423 161 E HN 0.295 nan 8.360 nan 0.000 0.388 162 P HA -0.129 nan 4.420 nan 0.000 0.271 162 P C 1.082 178.381 177.300 -0.002 0.000 1.212 162 P CA 1.593 64.691 63.100 -0.003 0.000 0.788 162 P CB 0.470 32.169 31.700 -0.002 0.000 0.865 163 G N -0.242 108.557 108.800 -0.002 0.000 2.228 163 G HA2 -0.330 3.630 3.960 0.000 0.000 0.270 163 G HA3 -0.330 3.630 3.960 0.000 0.000 0.270 163 G C 0.247 175.145 174.900 -0.002 0.000 0.976 163 G CA 0.725 45.824 45.100 -0.001 0.000 0.636 163 G HN 0.668 nan 8.290 nan 0.000 0.542 164 K N 0.655 121.053 120.400 -0.003 0.000 2.394 164 K HA 0.562 4.882 4.320 0.000 0.000 0.260 164 K C 0.098 176.696 176.600 -0.005 0.000 0.967 164 K CA -1.042 55.243 56.287 -0.004 0.000 0.855 164 K CB 0.555 33.053 32.500 -0.004 0.000 1.101 164 K HN 0.032 nan 8.250 nan 0.000 0.433 165 I N 7.040 127.607 120.570 -0.004 0.000 2.322 165 I HA 0.019 4.189 4.170 0.000 0.000 0.292 165 I C 1.179 177.292 176.117 -0.007 0.000 1.060 165 I CA 0.146 61.443 61.300 -0.005 0.000 1.309 165 I CB 0.641 38.639 38.000 -0.003 0.000 1.415 165 I HN 0.764 nan 8.210 nan 0.000 0.492 166 L N 6.226 127.443 121.223 -0.009 0.000 2.084 166 L HA 0.080 4.420 4.340 0.000 0.000 0.202 166 L C 0.466 177.329 176.870 -0.011 0.000 1.074 166 L CA 0.473 55.306 54.840 -0.011 0.000 0.757 166 L CB 0.038 42.088 42.059 -0.014 0.000 0.918 166 L HN 0.420 nan 8.230 nan 0.000 0.444 167 V N 1.265 121.171 119.914 -0.014 0.000 4.139 167 V HA -0.214 3.906 4.120 0.000 0.000 0.423 167 V C 0.120 176.204 176.094 -0.016 0.000 0.673 167 V CA 0.097 62.390 62.300 -0.013 0.000 1.778 167 V CB -1.697 30.122 31.823 -0.007 0.000 2.178 167 V HN 0.417 nan 8.190 nan 0.000 0.486 168 K N 3.952 124.337 120.400 -0.025 0.000 2.455 168 K HA 0.324 4.644 4.320 0.000 0.000 0.269 168 K C 0.753 177.341 176.600 -0.020 0.000 0.972 168 K CA -0.033 56.236 56.287 -0.029 0.000 0.938 168 K CB 0.586 33.057 32.500 -0.048 0.000 0.931 168 K HN 0.584 nan 8.250 nan 0.000 0.507 169 R N 0.747 121.235 120.500 -0.019 0.000 2.541 169 R HA 0.467 4.807 4.340 0.000 0.000 0.254 169 R C -0.177 176.117 176.300 -0.010 0.000 1.130 169 R CA -0.856 55.238 56.100 -0.011 0.000 1.152 169 R CB 0.592 30.887 30.300 -0.008 0.000 1.222 169 R HN 0.524 nan 8.270 nan 0.000 0.579 170 I N 1.103 121.672 120.570 -0.001 0.000 2.410 170 I HA 0.188 4.358 4.170 0.000 0.000 0.286 170 I C -0.727 175.394 176.117 0.007 0.000 1.009 170 I CA -0.162 61.140 61.300 0.003 0.000 1.111 170 I CB 1.232 39.239 38.000 0.011 0.000 1.262 170 I HN 0.689 nan 8.210 nan 0.000 0.443 171 S N 4.773 120.476 115.700 0.005 0.000 2.593 171 S HA 0.813 5.283 4.470 0.000 0.000 0.297 171 S C -0.100 174.507 174.600 0.012 0.000 1.112 171 S CA -0.692 57.512 58.200 0.007 0.000 1.043 171 S CB 1.821 65.023 63.200 0.003 0.000 1.054 171 S HN 0.768 nan 8.310 nan 0.000 0.516 172 G N 0.409 109.217 108.800 0.013 0.000 2.384 172 G HA2 0.571 4.531 3.960 0.000 0.000 0.316 172 G HA3 0.571 4.531 3.960 0.000 0.000 0.316 172 G C 0.403 175.311 174.900 0.013 0.000 1.160 172 G CA -0.502 44.607 45.100 0.015 0.000 0.936 172 G HN 0.956 nan 8.290 nan 0.000 0.455 173 G N 1.134 109.942 108.800 0.014 0.000 2.803 173 G HA2 0.315 4.275 3.960 0.000 0.000 0.177 173 G HA3 0.315 4.275 3.960 0.000 0.000 0.177 173 G C 0.512 175.418 174.900 0.009 0.000 1.629 173 G CA -0.227 44.880 45.100 0.012 0.000 1.077 173 G HN 0.641 nan 8.290 nan 0.000 0.556 174 S N 0.097 115.802 115.700 0.008 0.000 2.429 174 S HA 0.430 4.900 4.470 0.000 0.000 0.292 174 S C 1.038 175.635 174.600 -0.004 0.000 1.183 174 S CA 0.750 58.950 58.200 0.001 0.000 1.088 174 S CB 0.254 63.454 63.200 -0.000 0.000 1.018 174 S HN 1.805 nan 8.310 nan 0.000 0.511 175 G N 2.923 111.719 108.800 -0.006 0.000 2.144 175 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 175 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 175 G C -0.136 174.763 174.900 -0.002 0.000 0.988 175 G CA -0.473 44.621 45.100 -0.010 0.000 0.659 175 G HN 0.555 nan 8.290 nan 0.000 0.522 176 I N 0.235 120.807 120.570 0.004 0.000 2.828 176 I HA 0.677 4.847 4.170 0.000 0.000 0.302 176 I C -0.233 175.892 176.117 0.014 0.000 1.101 176 I CA -0.480 60.826 61.300 0.009 0.000 1.031 176 I CB 2.122 40.129 38.000 0.012 0.000 1.231 176 I HN -0.026 nan 8.210 nan 0.000 0.427 177 T N 3.851 118.417 114.554 0.020 0.000 2.937 177 T HA 0.438 4.788 4.350 0.000 0.000 0.297 177 T C -0.617 174.107 174.700 0.039 0.000 0.991 177 T CA -0.471 61.646 62.100 0.028 0.000 0.990 177 T CB 1.748 70.635 68.868 0.032 0.000 0.991 177 T HN 0.401 nan 8.240 nan 0.000 0.440 178 V N 1.994 121.932 119.914 0.039 0.000 2.311 178 V HA 0.686 4.806 4.120 0.000 0.000 0.275 178 V C 0.047 176.181 176.094 0.066 0.000 1.022 178 V CA -0.619 61.712 62.300 0.051 0.000 0.830 178 V CB 0.593 32.438 31.823 0.036 0.000 1.012 178 V HN 0.812 nan 8.190 nan 0.000 0.452 179 T N 3.566 118.192 114.554 0.120 0.000 2.799 179 T HA 0.339 4.689 4.350 0.000 0.000 0.286 179 T C -0.234 174.561 174.700 0.157 0.000 0.973 179 T CA -0.026 62.154 62.100 0.132 0.000 1.035 179 T CB 1.328 70.371 68.868 0.291 0.000 0.932 179 T HN 0.929 nan 8.240 nan 0.000 0.469 180 D N 2.278 122.684 120.400 0.010 0.000 2.494 180 D HA 0.133 4.773 4.640 0.000 0.000 0.217 180 D C -0.974 175.293 176.300 -0.056 0.000 1.153 180 D CA -0.448 53.563 54.000 0.018 0.000 0.954 180 D CB -0.310 40.481 40.800 -0.014 0.000 1.034 180 D HN 0.362 nan 8.370 nan 0.000 0.518 181 Y N 1.755 122.054 120.300 -0.001 0.000 2.336 181 Y HA 0.332 4.882 4.550 -0.000 0.000 0.335 181 Y C 1.910 177.810 175.900 -0.001 0.000 1.046 181 Y CA -0.272 57.827 58.100 -0.001 0.000 1.198 181 Y CB 1.627 40.087 38.460 -0.001 0.000 1.182 181 Y HN 0.447 nan 8.280 nan 0.000 0.502 182 G N 2.197 111.049 108.800 0.087 0.000 2.606 182 G HA2 -0.399 3.561 3.960 0.000 0.000 0.221 182 G HA3 -0.399 3.561 3.960 0.000 0.000 0.221 182 G C 1.495 176.436 174.900 0.068 0.000 1.152 182 G CA 1.559 46.694 45.100 0.057 0.000 0.765 182 G HN 0.687 nan 8.290 nan 0.000 0.595 183 D N 0.251 120.703 120.400 0.085 0.000 2.123 183 D HA 0.006 4.646 4.640 0.000 0.000 0.196 183 D C 1.115 177.447 176.300 0.053 0.000 0.992 183 D CA 1.331 55.366 54.000 0.060 0.000 0.833 183 D CB 0.090 40.922 40.800 0.054 0.000 0.954 183 D HN 0.586 nan 8.370 nan 0.000 0.455 184 Q N -1.596 118.250 119.800 0.077 0.000 2.578 184 Q HA 0.414 4.754 4.340 0.000 0.000 0.284 184 Q C -0.943 175.115 176.000 0.096 0.000 0.960 184 Q CA -1.034 54.804 55.803 0.058 0.000 0.809 184 Q CB 1.655 30.405 28.738 0.019 0.000 1.462 184 Q HN -0.123 nan 8.270 nan 0.000 0.392 185 V N -1.685 118.273 119.914 0.072 0.000 2.498 185 V HA 0.572 4.692 4.120 0.000 0.000 0.279 185 V C -0.157 175.980 176.094 0.071 0.000 1.048 185 V CA -0.400 61.957 62.300 0.095 0.000 0.967 185 V CB 1.281 33.140 31.823 0.061 0.000 0.988 185 V HN 0.873 nan 8.190 nan 0.000 0.473 186 E N 4.368 124.635 120.200 0.111 0.000 2.146 186 E HA 0.472 4.822 4.350 0.000 0.000 0.282 186 E C -0.894 175.735 176.600 0.049 0.000 0.989 186 E CA -0.716 55.706 56.400 0.037 0.000 0.799 186 E CB 1.325 31.007 29.700 -0.030 0.000 1.088 186 E HN 0.820 nan 8.360 nan 0.000 0.397 187 I N 4.480 125.061 120.570 0.019 0.000 2.301 187 I HA 0.186 4.356 4.170 0.000 0.000 0.292 187 I C 0.110 176.235 176.117 0.012 0.000 1.046 187 I CA -0.141 61.171 61.300 0.020 0.000 1.282 187 I CB 1.031 39.039 38.000 0.014 0.000 1.409 187 I HN 0.561 nan 8.210 nan 0.000 0.484 188 E N 5.459 125.672 120.200 0.021 0.000 2.227 188 E HA 0.781 5.131 4.350 0.000 0.000 0.268 188 E C -1.298 175.309 176.600 0.012 0.000 0.907 188 E CA -0.668 55.741 56.400 0.015 0.000 0.786 188 E CB 2.042 31.759 29.700 0.028 0.000 1.191 188 E HN 0.671 nan 8.360 nan 0.000 0.411 189 A N 2.115 124.938 122.820 0.005 0.000 2.356 189 A HA 0.858 5.178 4.320 0.000 0.000 0.323 189 A C -0.865 176.718 177.584 -0.001 0.000 1.119 189 A CA -0.045 51.993 52.037 0.002 0.000 0.790 189 A CB 1.430 20.429 19.000 -0.002 0.000 1.273 189 A HN 0.785 nan 8.150 nan 0.000 0.452 200 T N -0.724 113.803 114.554 -0.046 0.000 2.732 200 T HA 0.151 4.501 4.350 0.000 0.000 0.261 200 T C 0.285 174.972 174.700 -0.022 0.000 1.040 200 T CA 1.813 63.893 62.100 -0.032 0.000 1.145 200 T CB -0.496 68.348 68.868 -0.041 0.000 0.866 200 T HN 0.990 nan 8.240 nan 0.000 0.427 201 D N 0.120 120.500 120.400 -0.034 0.000 2.756 201 D HA 0.741 5.381 4.640 0.000 0.000 0.226 201 D C -1.251 175.048 176.300 -0.001 0.000 1.186 201 D CA -0.504 53.495 54.000 -0.002 0.000 0.845 201 D CB 2.051 42.870 40.800 0.032 0.000 1.610 201 D HN 0.609 nan 8.370 nan 0.000 0.465 202 A N 1.049 123.880 122.820 0.019 0.000 2.577 202 A HA 0.652 4.972 4.320 0.000 0.000 0.297 202 A C -2.221 175.377 177.584 0.024 0.000 1.060 202 A CA -0.589 51.461 52.037 0.022 0.000 0.697 202 A CB 1.255 20.256 19.000 0.002 0.000 1.281 202 A HN 0.471 nan 8.150 nan 0.000 0.402 203 L N 1.125 122.363 121.223 0.025 0.000 2.464 203 L HA 0.834 5.174 4.340 0.000 0.000 0.266 203 L C -0.543 176.320 176.870 -0.011 0.000 0.965 203 L CA 0.117 54.963 54.840 0.010 0.000 0.833 203 L CB 2.201 44.269 42.059 0.015 0.000 1.296 203 L HN 0.794 nan 8.230 nan 0.000 0.405 204 S N 5.370 121.059 115.700 -0.018 0.000 2.659 204 S HA 0.790 5.260 4.470 0.000 0.000 0.312 204 S C -1.071 173.509 174.600 -0.034 0.000 1.114 204 S CA -0.536 57.646 58.200 -0.030 0.000 1.063 204 S CB 0.344 63.534 63.200 -0.017 0.000 0.996 204 S HN 0.564 nan 8.310 nan 0.000 0.478 205 L N 4.247 125.435 121.223 -0.059 0.000 2.334 205 L HA 0.692 5.032 4.340 0.000 0.000 0.273 205 L C -0.057 176.806 176.870 -0.011 0.000 1.013 205 L CA -0.823 53.992 54.840 -0.042 0.000 0.816 205 L CB 1.740 43.745 42.059 -0.090 0.000 1.278 205 L HN 0.430 nan 8.230 nan 0.000 0.431 206 M N 2.820 122.438 119.600 0.030 0.000 2.227 206 M HA 0.355 4.835 4.480 0.000 0.000 0.335 206 M C -2.021 174.360 176.300 0.135 0.000 1.053 206 M CA -0.422 54.910 55.300 0.054 0.000 0.973 206 M CB 1.287 33.901 32.600 0.024 0.000 1.623 206 M HN 0.523 nan 8.290 nan 0.000 0.434 207 Y N 3.998 124.278 120.300 -0.034 0.000 2.332 207 Y HA 0.562 5.112 4.550 0.000 0.000 0.326 207 Y C -0.594 175.320 175.900 0.024 0.000 0.978 207 Y CA -0.452 57.629 58.100 -0.032 0.000 1.205 207 Y CB 1.099 39.509 38.460 -0.084 0.000 1.131 207 Y HN 0.775 nan 8.280 nan 0.000 0.462 208 S N 0.832 116.357 115.700 -0.292 0.000 2.720 208 S HA 0.348 4.818 4.470 0.000 0.000 0.287 208 S C 0.086 174.360 174.600 -0.542 0.000 1.168 208 S CA -0.345 57.565 58.200 -0.483 0.000 0.832 208 S CB 1.169 64.146 63.200 -0.372 0.000 1.166 208 S HN 0.561 nan 8.310 nan 0.000 0.493 209 T N -0.576 113.601 114.554 -0.627 0.000 3.658 209 T HA 0.303 4.653 4.350 0.000 0.000 0.250 209 T C 0.762 175.320 174.700 -0.238 0.000 1.060 209 T CA 0.278 62.160 62.100 -0.365 0.000 0.962 209 T CB -1.358 67.312 68.868 -0.331 0.000 1.075 209 T HN 1.141 nan 8.240 nan 0.000 0.610 210 S N -1.344 114.222 115.700 -0.222 0.000 2.927 210 S HA 0.185 4.655 4.470 0.000 0.000 0.246 210 S C 0.456 174.991 174.600 -0.108 0.000 0.907 210 S CA -0.119 57.998 58.200 -0.139 0.000 1.326 210 S CB -0.138 62.985 63.200 -0.128 0.000 1.216 210 S HN 0.624 nan 8.310 nan 0.000 0.652 211 T N -1.886 112.589 114.554 -0.132 0.000 3.686 211 T HA 0.623 4.973 4.350 0.000 0.000 0.248 211 T C 1.022 175.694 174.700 -0.047 0.000 1.090 211 T CA 0.121 62.185 62.100 -0.059 0.000 1.659 211 T CB 0.024 68.877 68.868 -0.026 0.000 0.780 211 T HN 1.395 nan 8.240 nan 0.000 0.632 212 G N 0.634 109.415 108.800 -0.031 0.000 2.175 212 G HA2 -0.090 3.870 3.960 0.000 0.000 0.265 212 G HA3 -0.090 3.870 3.960 0.000 0.000 0.265 212 G C 0.563 175.429 174.900 -0.056 0.000 0.979 212 G CA 0.009 45.137 45.100 0.046 0.000 0.663 212 G HN 1.329 nan 8.290 nan 0.000 0.533 213 G N 0.126 108.684 108.800 -0.403 0.000 2.451 213 G HA2 0.708 4.668 3.960 0.000 0.000 0.303 213 G HA3 0.708 4.668 3.960 0.000 0.000 0.303 213 G C -1.669 173.150 174.900 -0.135 0.000 1.166 213 G CA -0.643 44.131 45.100 -0.545 0.000 0.884 213 G HN 0.268 nan 8.290 nan 0.000 0.514 214 P HA 0.176 nan 4.420 nan 0.000 0.271 214 P C 0.824 178.175 177.300 0.085 0.000 1.216 214 P CA 0.124 63.255 63.100 0.052 0.000 0.771 214 P CB 1.541 33.293 31.700 0.087 0.000 0.864 215 A N 3.147 125.998 122.820 0.052 0.000 1.986 215 A HA -0.108 4.212 4.320 0.000 0.000 0.220 215 A C 1.269 178.915 177.584 0.105 0.000 1.171 215 A CA 1.649 53.714 52.037 0.046 0.000 0.640 215 A CB -0.548 18.465 19.000 0.022 0.000 0.811 215 A HN 0.619 nan 8.150 nan 0.000 0.451 216 S N -0.820 114.946 115.700 0.109 0.000 2.614 216 S HA 0.530 5.000 4.470 0.000 0.000 0.275 216 S C -0.898 173.750 174.600 0.080 0.000 1.161 216 S CA -0.735 57.534 58.200 0.115 0.000 0.969 216 S CB 0.537 63.779 63.200 0.071 0.000 1.059 216 S HN 0.184 nan 8.310 nan 0.000 0.482 217 I N 4.267 124.862 120.570 0.042 0.000 2.363 217 I HA 0.266 4.436 4.170 0.000 0.000 0.292 217 I C 1.103 177.231 176.117 0.020 0.000 1.075 217 I CA -0.305 60.998 61.300 0.005 0.000 1.333 217 I CB 0.177 38.115 38.000 -0.103 0.000 1.415 217 I HN 0.792 nan 8.210 nan 0.000 0.502 218 A N 5.875 128.714 122.820 0.031 0.000 2.540 218 A HA 0.416 4.736 4.320 0.000 0.000 0.239 218 A C 0.911 178.491 177.584 -0.006 0.000 1.061 218 A CA -0.094 51.952 52.037 0.015 0.000 0.758 218 A CB 0.126 19.137 19.000 0.018 0.000 0.991 218 A HN 0.898 nan 8.150 nan 0.000 0.502 219 A N 3.002 125.812 122.820 -0.016 0.000 2.492 219 A HA 0.284 4.604 4.320 0.000 0.000 0.236 219 A C 1.070 178.633 177.584 -0.036 0.000 1.078 219 A CA 0.310 52.326 52.037 -0.036 0.000 0.773 219 A CB -0.205 18.775 19.000 -0.033 0.000 1.023 219 A HN 1.454 nan 8.150 nan 0.000 0.504 220 N N -0.780 117.890 118.700 -0.050 0.000 2.777 220 N HA -0.064 4.676 4.740 0.000 0.000 0.290 220 N C -0.348 175.141 175.510 -0.034 0.000 1.040 220 N CA 1.338 54.362 53.050 -0.043 0.000 0.819 220 N CB -1.074 37.392 38.487 -0.036 0.000 0.952 220 N HN 1.777 nan 8.380 nan 0.000 0.584 221 A N 1.801 124.599 122.820 -0.037 0.000 2.592 221 A HA 0.491 4.811 4.320 0.000 0.000 0.300 221 A C -1.355 176.202 177.584 -0.046 0.000 0.994 221 A CA -0.743 51.273 52.037 -0.035 0.000 0.707 221 A CB 0.692 19.678 19.000 -0.024 0.000 1.273 221 A HN 0.212 nan 8.150 nan 0.000 0.413 222 L N 1.790 122.976 121.223 -0.061 0.000 2.316 222 L HA 0.631 4.971 4.340 0.000 0.000 0.280 222 L C -0.349 176.457 176.870 -0.106 0.000 1.006 222 L CA -0.408 54.370 54.840 -0.103 0.000 0.836 222 L CB 2.162 44.151 42.059 -0.116 0.000 1.221 222 L HN 0.695 nan 8.230 nan 0.000 0.418 223 T N 0.537 115.022 114.554 -0.114 0.000 2.791 223 T HA 0.234 4.584 4.350 0.000 0.000 0.288 223 T C -0.499 174.122 174.700 -0.131 0.000 0.999 223 T CA -0.794 61.264 62.100 -0.070 0.000 0.952 223 T CB 0.991 69.867 68.868 0.014 0.000 0.938 223 T HN 0.342 nan 8.240 nan 0.000 0.444 224 D N 2.398 122.728 120.400 -0.115 0.000 2.583 224 D HA -0.010 4.630 4.640 0.000 0.000 0.232 224 D C 0.126 176.456 176.300 0.051 0.000 1.128 224 D CA 0.714 54.645 54.000 -0.115 0.000 0.859 224 D CB 0.307 41.077 40.800 -0.050 0.000 1.169 224 D HN 0.455 nan 8.370 nan 0.000 0.481 225 F N 1.056 121.053 119.950 0.078 0.000 2.471 225 F HA 0.008 4.535 4.527 0.000 0.000 0.353 225 F C 1.398 177.223 175.800 0.041 0.000 1.113 225 F CA -0.736 57.310 58.000 0.078 0.000 1.262 225 F CB 0.719 39.720 39.000 0.002 0.000 1.146 225 F HN 0.143 nan 8.300 nan 0.000 0.578 226 D N 4.647 125.223 120.400 0.294 0.000 2.359 226 D HA 0.222 4.862 4.640 0.000 0.000 0.230 226 D C -0.185 176.180 176.300 0.109 0.000 1.118 226 D CA -0.184 53.920 54.000 0.174 0.000 0.844 226 D CB 0.838 41.742 40.800 0.174 0.000 1.059 226 D HN 0.461 nan 8.370 nan 0.000 0.493 227 L N 3.124 124.351 121.223 0.006 0.000 2.965 227 L HA 0.113 4.453 4.340 0.000 0.000 0.254 227 L C 1.975 178.853 176.870 0.014 0.000 1.220 227 L CA -0.198 54.582 54.840 -0.100 0.000 1.023 227 L CB 0.056 41.986 42.059 -0.215 0.000 1.355 227 L HN 0.344 nan 8.230 nan 0.000 0.545 228 S N -0.760 114.977 115.700 0.061 0.000 2.402 228 S HA -0.065 4.405 4.470 0.000 0.000 0.229 228 S C 1.764 176.405 174.600 0.067 0.000 1.021 228 S CA 1.001 59.236 58.200 0.057 0.000 0.974 228 S CB -0.279 62.956 63.200 0.058 0.000 0.800 228 S HN 0.430 nan 8.310 nan 0.000 0.484 229 G N 0.687 109.550 108.800 0.105 0.000 3.126 229 G HA2 0.586 4.546 3.960 0.000 0.000 0.224 229 G HA3 0.586 4.546 3.960 0.000 0.000 0.224 229 G C 0.560 175.539 174.900 0.132 0.000 1.142 229 G CA 0.135 45.297 45.100 0.102 0.000 0.759 229 G HN 0.760 nan 8.290 nan 0.000 0.550 230 A N -0.091 122.842 122.820 0.189 0.000 2.377 230 A HA 0.467 4.787 4.320 0.000 0.000 0.274 230 A C -0.007 177.640 177.584 0.106 0.000 1.178 230 A CA 0.106 52.285 52.037 0.236 0.000 0.836 230 A CB 0.092 19.180 19.000 0.145 0.000 1.111 230 A HN 0.615 nan 8.150 nan 0.000 0.517 231 L N -0.708 120.565 121.223 0.084 0.000 2.305 231 L HA 0.425 4.765 4.340 0.000 0.000 0.284 231 L C -0.280 176.603 176.870 0.021 0.000 1.013 231 L CA -0.307 54.556 54.840 0.038 0.000 0.819 231 L CB 1.702 43.775 42.059 0.024 0.000 1.227 231 L HN 0.650 nan 8.230 nan 0.000 0.417 232 T N 4.600 119.162 114.554 0.013 0.000 2.987 232 T HA 0.069 4.419 4.350 0.000 0.000 0.288 232 T C 1.447 176.148 174.700 0.002 0.000 0.981 232 T CA -0.311 61.791 62.100 0.004 0.000 1.031 232 T CB 0.564 69.435 68.868 0.005 0.000 0.976 232 T HN 0.491 nan 8.240 nan 0.000 0.612 233 V N 3.222 123.136 119.914 -0.001 0.000 2.358 233 V HA -0.037 4.083 4.120 0.000 0.000 0.246 233 V C 1.110 177.202 176.094 -0.002 0.000 1.047 233 V CA 1.208 63.506 62.300 -0.002 0.000 1.035 233 V CB -0.495 31.325 31.823 -0.004 0.000 0.658 233 V HN 0.842 nan 8.190 nan 0.000 0.452 234 N N -1.097 117.601 118.700 -0.003 0.000 2.598 234 N HA 0.454 5.194 4.740 0.000 0.000 0.263 234 N C -1.140 174.370 175.510 -0.000 0.000 1.254 234 N CA 0.271 53.320 53.050 -0.001 0.000 0.863 234 N CB 2.089 40.575 38.487 -0.002 0.000 1.586 234 N HN 0.214 nan 8.380 nan 0.000 0.491 235 S N 0.499 116.200 115.700 0.003 0.000 2.565 235 S HA 0.754 5.224 4.470 0.000 0.000 0.269 235 S C -1.961 172.643 174.600 0.006 0.000 1.153 235 S CA -0.625 57.579 58.200 0.006 0.000 0.835 235 S CB 1.330 64.535 63.200 0.009 0.000 1.122 235 S HN 0.414 nan 8.310 nan 0.000 0.462 236 V N 1.780 121.699 119.914 0.008 0.000 2.577 236 V HA 0.813 4.933 4.120 0.000 0.000 0.294 236 V C 0.748 176.848 176.094 0.009 0.000 1.052 236 V CA 0.550 62.854 62.300 0.006 0.000 0.891 236 V CB 0.514 32.337 31.823 0.000 0.000 1.017 236 V HN 2.048 nan 8.190 nan 0.000 0.436 237 G N 4.239 113.045 108.800 0.010 0.000 2.728 237 G HA2 -0.069 3.891 3.960 0.000 0.000 0.294 237 G HA3 -0.069 3.891 3.960 0.000 0.000 0.294 237 G C 0.382 175.294 174.900 0.019 0.000 1.342 237 G CA 0.317 45.425 45.100 0.013 0.000 0.866 237 G HN 1.550 nan 8.290 nan 0.000 0.534 238 T N -2.721 111.847 114.554 0.023 0.000 3.044 238 T HA 0.469 4.819 4.350 0.000 0.000 0.260 238 T C 2.201 176.923 174.700 0.037 0.000 1.019 238 T CA 1.139 63.255 62.100 0.027 0.000 0.921 238 T CB 0.768 69.650 68.868 0.023 0.000 1.053 238 T HN 1.817 nan 8.240 nan 0.000 0.533 239 G N 2.113 110.939 108.800 0.044 0.000 2.418 239 G HA2 0.131 4.091 3.960 0.000 0.000 0.217 239 G HA3 0.131 4.091 3.960 0.000 0.000 0.217 239 G C 0.504 175.452 174.900 0.079 0.000 1.158 239 G CA 0.248 45.387 45.100 0.065 0.000 0.771 239 G HN 0.547 nan 8.290 nan 0.000 0.545 240 L N 2.124 123.394 121.223 0.078 0.000 2.276 240 L HA 0.424 4.764 4.340 0.000 0.000 0.286 240 L C -0.343 176.558 176.870 0.052 0.000 1.024 240 L CA -0.566 54.320 54.840 0.078 0.000 0.826 240 L CB 1.635 43.755 42.059 0.101 0.000 1.211 240 L HN 0.094 nan 8.230 nan 0.000 0.422 241 T N -0.455 114.127 114.554 0.047 0.000 2.876 241 T HA 0.457 4.808 4.350 0.000 0.000 0.289 241 T C -0.469 174.253 174.700 0.037 0.000 1.014 241 T CA -1.134 60.988 62.100 0.036 0.000 0.986 241 T CB 2.029 70.918 68.868 0.034 0.000 1.021 241 T HN 0.546 nan 8.240 nan 0.000 0.458 242 K N 1.210 121.625 120.400 0.026 0.000 2.218 242 K HA 0.656 4.976 4.320 0.000 0.000 0.276 242 K C -0.023 176.596 176.600 0.032 0.000 1.022 242 K CA -0.576 55.725 56.287 0.023 0.000 0.946 242 K CB 0.815 33.316 32.500 0.003 0.000 1.000 242 K HN 0.791 nan 8.250 nan 0.000 0.468 243 S N 0.708 116.432 115.700 0.040 0.000 2.794 243 S HA 0.540 5.010 4.470 0.000 0.000 0.299 243 S C 0.546 175.177 174.600 0.051 0.000 1.179 243 S CA -0.577 57.648 58.200 0.043 0.000 0.838 243 S CB 1.127 64.353 63.200 0.043 0.000 1.206 243 S HN 0.658 nan 8.310 nan 0.000 0.523 244 A N -0.349 122.502 122.820 0.052 0.000 2.209 244 A HA 0.545 4.865 4.320 0.000 0.000 0.212 244 A C 1.697 179.323 177.584 0.070 0.000 1.158 244 A CA 1.102 53.177 52.037 0.063 0.000 0.742 244 A CB -1.087 17.946 19.000 0.055 0.000 0.790 244 A HN 1.380 nan 8.150 nan 0.000 0.472 245 A N -2.254 120.604 122.820 0.063 0.000 2.382 245 A HA 0.565 4.885 4.320 0.000 0.000 0.228 245 A C 1.162 178.800 177.584 0.090 0.000 1.217 245 A CA 1.123 53.197 52.037 0.061 0.000 0.923 245 A CB -0.003 19.016 19.000 0.032 0.000 0.979 245 A HN 1.662 nan 8.150 nan 0.000 0.515 246 G N -0.632 108.236 108.800 0.113 0.000 2.295 246 G HA2 0.148 4.108 3.960 0.000 0.000 0.155 246 G HA3 0.148 4.108 3.960 0.000 0.000 0.155 246 G C -1.198 173.797 174.900 0.157 0.000 1.307 246 G CA -0.367 44.850 45.100 0.195 0.000 1.140 246 G HN 0.323 nan 8.290 nan 0.000 0.470 247 I N 2.303 123.003 120.570 0.218 0.000 2.362 247 I HA 0.336 4.506 4.170 0.000 0.000 0.289 247 I C -0.110 176.070 176.117 0.105 0.000 0.994 247 I CA -0.656 60.730 61.300 0.144 0.000 1.158 247 I CB 1.702 39.807 38.000 0.175 0.000 1.315 247 I HN 0.303 nan 8.210 nan 0.000 0.451 248 Q N 5.984 125.827 119.800 0.071 0.000 2.235 248 Q HA 0.524 4.864 4.340 0.000 0.000 0.250 248 Q C -1.038 174.989 176.000 0.045 0.000 0.909 248 Q CA -0.868 54.969 55.803 0.057 0.000 0.910 248 Q CB 2.521 31.287 28.738 0.047 0.000 1.223 248 Q HN 0.392 nan 8.270 nan 0.000 0.432 249 L N 1.107 122.352 121.223 0.038 0.000 2.317 249 L HA 0.546 4.886 4.340 0.000 0.000 0.281 249 L C 0.235 177.134 176.870 0.048 0.000 1.024 249 L CA -0.386 54.470 54.840 0.027 0.000 0.810 249 L CB 1.428 43.456 42.059 -0.051 0.000 1.240 249 L HN 0.709 nan 8.230 nan 0.000 0.427 250 A N 1.894 124.748 122.820 0.057 0.000 2.249 250 A HA 0.822 5.142 4.320 0.000 0.000 0.281 250 A C 0.333 177.948 177.584 0.052 0.000 1.127 250 A CA -0.036 52.031 52.037 0.050 0.000 0.833 250 A CB 0.145 19.173 19.000 0.047 0.000 1.140 250 A HN 0.854 nan 8.150 nan 0.000 0.502 251 A N -1.138 121.708 122.820 0.043 0.000 2.507 251 A HA 0.458 4.778 4.320 0.000 0.000 0.235 251 A C 1.559 179.171 177.584 0.047 0.000 1.070 251 A CA 0.660 52.722 52.037 0.042 0.000 0.768 251 A CB -1.002 18.018 19.000 0.034 0.000 1.011 251 A HN 2.718 nan 8.150 nan 0.000 0.502 252 G N 0.580 109.410 108.800 0.049 0.000 2.269 252 G HA2 -0.250 3.710 3.960 0.000 0.000 0.277 252 G HA3 -0.250 3.710 3.960 0.000 0.000 0.277 252 G C 0.573 175.508 174.900 0.058 0.000 1.008 252 G CA 0.841 45.971 45.100 0.052 0.000 0.774 252 G HN 0.659 nan 8.290 nan 0.000 0.511 253 K N 0.335 120.778 120.400 0.072 0.000 2.440 253 K HA 0.234 4.555 4.320 0.000 0.000 0.206 253 K C 1.047 177.724 176.600 0.129 0.000 1.025 253 K CA 0.036 56.383 56.287 0.100 0.000 1.135 253 K CB 0.412 32.990 32.500 0.129 0.000 0.856 253 K HN 0.364 nan 8.250 nan 0.000 0.502 254 S N 0.701 116.451 115.700 0.083 0.000 2.552 254 S HA 0.389 4.859 4.470 0.000 0.000 0.289 254 S C 0.707 175.315 174.600 0.014 0.000 1.304 254 S CA 0.386 58.608 58.200 0.036 0.000 1.063 254 S CB 0.941 64.186 63.200 0.076 0.000 0.848 254 S HN 0.552 nan 8.310 nan 0.000 0.499 255 G N 1.230 109.950 108.800 -0.134 0.000 2.317 255 G HA2 0.320 4.280 3.960 0.000 0.000 0.293 255 G HA3 0.320 4.280 3.960 0.000 0.000 0.293 255 G C -1.822 172.960 174.900 -0.195 0.000 1.287 255 G CA -1.126 43.902 45.100 -0.121 0.000 0.850 255 G HN 0.599 nan 8.290 nan 0.000 0.515 256 L N 0.256 121.408 121.223 -0.118 0.000 2.326 256 L HA 0.589 4.929 4.340 0.000 0.000 0.278 256 L C -0.889 175.832 176.870 -0.249 0.000 1.092 256 L CA -0.629 54.182 54.840 -0.048 0.000 0.810 256 L CB 0.971 43.046 42.059 0.026 0.000 1.153 256 L HN 0.489 nan 8.230 nan 0.000 0.439 257 Y N 1.182 121.399 120.300 -0.138 0.000 2.376 257 Y HA 0.357 4.907 4.550 0.000 0.000 0.340 257 Y C -0.085 175.757 175.900 -0.097 0.000 0.965 257 Y CA -0.893 57.132 58.100 -0.125 0.000 1.078 257 Y CB 1.889 40.242 38.460 -0.177 0.000 1.193 257 Y HN 0.405 nan 8.280 nan 0.000 0.452 258 Q N 3.772 123.592 119.800 0.033 0.000 2.398 258 Q HA 0.558 4.898 4.340 0.000 0.000 0.251 258 Q C -1.660 174.370 176.000 0.049 0.000 0.999 258 Q CA 0.051 55.863 55.803 0.014 0.000 0.874 258 Q CB 0.295 29.025 28.738 -0.013 0.000 1.215 258 Q HN 0.674 nan 8.270 nan 0.000 0.470 259 I N 2.767 123.365 120.570 0.047 0.000 2.493 259 I HA 0.540 4.710 4.170 0.000 0.000 0.298 259 I C -0.392 175.775 176.117 0.083 0.000 0.998 259 I CA -0.625 60.732 61.300 0.094 0.000 1.137 259 I CB 2.511 40.591 38.000 0.134 0.000 1.310 259 I HN 0.461 nan 8.210 nan 0.000 0.445 260 T N 6.662 121.272 114.554 0.093 0.000 2.991 260 T HA 0.461 4.812 4.350 0.000 0.000 0.303 260 T C -0.872 173.873 174.700 0.075 0.000 1.015 260 T CA -0.504 61.641 62.100 0.075 0.000 1.007 260 T CB 1.480 70.369 68.868 0.036 0.000 1.034 260 T HN 0.522 nan 8.240 nan 0.000 0.446 261 M N 3.954 123.621 119.600 0.113 0.000 2.197 261 M HA 0.579 5.059 4.480 0.000 0.000 0.301 261 M C -0.700 175.659 176.300 0.099 0.000 0.987 261 M CA -0.344 55.017 55.300 0.102 0.000 0.921 261 M CB 1.363 34.099 32.600 0.226 0.000 1.569 261 M HN 0.752 nan 8.290 nan 0.000 0.431 262 T N 1.512 116.111 114.554 0.074 0.000 2.930 262 T HA 0.830 5.180 4.350 0.000 0.000 0.290 262 T C -1.000 173.750 174.700 0.083 0.000 1.052 262 T CA -0.843 61.294 62.100 0.063 0.000 1.017 262 T CB 2.140 71.027 68.868 0.032 0.000 1.137 262 T HN 0.608 nan 8.240 nan 0.000 0.511 263 V N 0.356 120.302 119.914 0.053 0.000 3.049 263 V HA 0.825 4.945 4.120 0.000 0.000 0.309 263 V C -1.887 174.193 176.094 -0.024 0.000 1.148 263 V CA -0.816 61.527 62.300 0.072 0.000 0.990 263 V CB 2.161 34.073 31.823 0.147 0.000 1.039 263 V HN 0.963 nan 8.190 nan 0.000 0.430 264 K N 3.779 124.194 120.400 0.027 0.000 2.588 264 K HA 0.414 4.734 4.320 0.000 0.000 0.250 264 K C -1.403 175.242 176.600 0.075 0.000 0.972 264 K CA -0.239 56.037 56.287 -0.019 0.000 0.821 264 K CB 1.529 34.025 32.500 -0.007 0.000 1.249 264 K HN 0.782 nan 8.250 nan 0.000 0.442 265 N N 2.726 121.478 118.700 0.088 0.000 2.726 265 N HA 0.138 4.878 4.740 0.000 0.000 0.253 265 N C 0.159 175.756 175.510 0.144 0.000 1.530 265 N CA -0.164 52.996 53.050 0.182 0.000 0.772 265 N CB 0.326 39.015 38.487 0.338 0.000 1.220 265 N HN 0.320 nan 8.380 nan 0.000 0.508 266 N N -0.251 118.494 118.700 0.076 0.000 2.112 266 N HA -0.262 4.478 4.740 0.000 0.000 0.200 266 N C 1.369 176.924 175.510 0.075 0.000 1.011 266 N CA 2.472 55.557 53.050 0.058 0.000 0.891 266 N CB -0.628 37.878 38.487 0.032 0.000 1.060 266 N HN 0.703 nan 8.380 nan 0.000 0.478 267 T N -2.495 112.104 114.554 0.076 0.000 3.052 267 T HA -0.000 4.350 4.350 0.000 0.000 0.270 267 T C 0.728 175.479 174.700 0.085 0.000 1.147 267 T CA 0.398 62.539 62.100 0.068 0.000 1.089 267 T CB -0.253 68.649 68.868 0.057 0.000 0.875 267 T HN -0.053 nan 8.240 nan 0.000 0.541 268 V N 2.646 122.638 119.914 0.130 0.000 2.357 268 V HA 0.424 4.544 4.120 0.000 0.000 0.281 268 V C 0.890 177.105 176.094 0.201 0.000 1.015 268 V CA -0.324 62.060 62.300 0.139 0.000 0.827 268 V CB 1.190 33.090 31.823 0.128 0.000 1.018 268 V HN 0.570 nan 8.190 nan 0.000 0.432 269 T N -0.567 114.070 114.554 0.137 0.000 3.174 269 T HA 0.190 4.540 4.350 0.000 0.000 0.269 269 T C 0.531 175.303 174.700 0.119 0.000 1.017 269 T CA 0.296 62.479 62.100 0.138 0.000 0.899 269 T CB 0.099 69.017 68.868 0.084 0.000 1.077 269 T HN 0.679 nan 8.240 nan 0.000 0.552 270 T N -1.970 112.643 114.554 0.098 0.000 2.930 270 T HA 0.739 5.089 4.350 0.000 0.000 0.290 270 T C 0.704 175.428 174.700 0.040 0.000 1.052 270 T CA -0.141 61.996 62.100 0.062 0.000 1.017 270 T CB 1.326 70.214 68.868 0.033 0.000 1.137 270 T HN 1.154 nan 8.240 nan 0.000 0.511 271 G N 1.616 110.434 108.800 0.029 0.000 2.750 271 G HA2 -0.125 3.835 3.960 0.000 0.000 0.228 271 G HA3 -0.125 3.835 3.960 0.000 0.000 0.228 271 G C -0.945 173.976 174.900 0.036 0.000 1.367 271 G CA -0.547 44.557 45.100 0.007 0.000 0.871 271 G HN 1.042 nan 8.290 nan 0.000 0.560 272 N N -0.748 117.960 118.700 0.013 0.000 2.430 272 N HA 0.542 5.282 4.740 0.000 0.000 0.298 272 N C -1.073 174.452 175.510 0.025 0.000 1.130 272 N CA -0.404 52.689 53.050 0.072 0.000 0.894 272 N CB 1.325 39.848 38.487 0.059 0.000 1.209 272 N HN 0.421 nan 8.380 nan 0.000 0.503 273 Y N 0.839 121.156 120.300 0.029 0.000 2.350 273 Y HA 0.335 4.885 4.550 0.000 0.000 0.340 273 Y C 0.272 176.192 175.900 0.032 0.000 1.006 273 Y CA -0.375 57.746 58.100 0.035 0.000 1.166 273 Y CB 0.750 39.237 38.460 0.045 0.000 1.168 273 Y HN 0.179 nan 8.280 nan 0.000 0.502 274 L N 5.901 127.180 121.223 0.094 0.000 2.275 274 L HA 0.472 4.812 4.340 0.000 0.000 0.288 274 L C -1.046 175.876 176.870 0.086 0.000 1.046 274 L CA -0.697 54.183 54.840 0.067 0.000 0.805 274 L CB 0.672 42.737 42.059 0.010 0.000 1.193 274 L HN 0.398 nan 8.230 nan 0.000 0.426 275 L N 4.167 125.443 121.223 0.088 0.000 2.354 275 L HA 0.682 5.022 4.340 0.000 0.000 0.269 275 L C -0.285 176.620 176.870 0.058 0.000 1.005 275 L CA -0.391 54.505 54.840 0.093 0.000 0.819 275 L CB 1.936 44.072 42.059 0.129 0.000 1.311 275 L HN 0.500 nan 8.230 nan 0.000 0.423 276 R N 1.194 121.718 120.500 0.039 0.000 2.522 276 R HA 0.729 5.069 4.340 0.000 0.000 0.273 276 R C -2.122 174.160 176.300 -0.031 0.000 1.133 276 R CA -0.415 55.688 56.100 0.004 0.000 0.969 276 R CB 1.952 32.220 30.300 -0.054 0.000 1.235 276 R HN 0.440 nan 8.270 nan 0.000 0.433 277 V N 4.402 124.307 119.914 -0.015 0.000 2.555 277 V HA 0.548 4.668 4.120 0.000 0.000 0.302 277 V C -0.362 175.687 176.094 -0.074 0.000 1.038 277 V CA -0.686 61.510 62.300 -0.174 0.000 0.887 277 V CB 1.960 33.739 31.823 -0.073 0.000 0.991 277 V HN 0.701 nan 8.190 nan 0.000 0.434 278 K N 3.027 123.310 120.400 -0.195 0.000 2.443 278 K HA 0.681 5.001 4.320 0.000 0.000 0.251 278 K C -1.928 174.675 176.600 0.005 0.000 0.972 278 K CA -0.977 55.251 56.287 -0.099 0.000 0.833 278 K CB 2.886 35.294 32.500 -0.153 0.000 1.317 278 K HN 0.610 nan 8.250 nan 0.000 0.441 279 Y N 0.195 120.431 120.300 -0.107 0.000 2.265 279 Y HA 0.291 4.841 4.550 0.000 0.000 0.325 279 Y C -0.058 175.800 175.900 -0.070 0.000 1.190 279 Y CA 0.621 58.673 58.100 -0.080 0.000 1.224 279 Y CB 0.751 39.196 38.460 -0.025 0.000 1.200 279 Y HN 0.927 nan 8.280 nan 0.000 0.421 280 G N 2.429 110.906 108.800 -0.538 0.000 2.514 280 G HA2 -0.321 3.639 3.960 0.000 0.000 0.265 280 G HA3 -0.321 3.639 3.960 0.000 0.000 0.265 280 G C 0.943 175.713 174.900 -0.216 0.000 1.150 280 G CA 0.330 45.192 45.100 -0.397 0.000 0.959 280 G HN 0.785 nan 8.290 nan 0.000 0.556 281 S N 0.743 116.351 115.700 -0.154 0.000 2.446 281 S HA 0.260 4.730 4.470 0.000 0.000 0.225 281 S C 1.390 175.898 174.600 -0.154 0.000 1.016 281 S CA 1.274 59.398 58.200 -0.126 0.000 0.943 281 S CB -0.148 62.999 63.200 -0.087 0.000 0.786 281 S HN 1.547 nan 8.310 nan 0.000 0.508 282 S N 2.738 118.339 115.700 -0.165 0.000 2.513 282 S HA 0.490 4.960 4.470 0.000 0.000 0.276 282 S C -0.880 173.404 174.600 -0.527 0.000 1.254 282 S CA -0.983 57.026 58.200 -0.318 0.000 1.053 282 S CB 0.871 63.931 63.200 -0.234 0.000 0.958 282 S HN 0.451 nan 8.310 nan 0.000 0.491 283 D N 0.228 120.213 120.400 -0.691 0.000 2.780 283 D HA 0.597 5.237 4.640 0.000 0.000 0.242 283 D C -1.268 174.578 176.300 -0.756 0.000 1.135 283 D CA -0.763 52.869 54.000 -0.614 0.000 0.859 283 D CB 0.622 41.247 40.800 -0.291 0.000 1.530 283 D HN 0.411 nan 8.370 nan 0.000 0.493 284 F N 1.173 121.100 119.950 -0.038 0.000 2.469 284 F HA 0.600 5.127 4.527 0.000 0.000 0.332 284 F C 0.357 176.145 175.800 -0.020 0.000 1.103 284 F CA -1.094 56.894 58.000 -0.020 0.000 0.979 284 F CB 1.884 40.878 39.000 -0.010 0.000 1.137 284 F HN 0.408 nan 8.300 nan 0.000 0.463 285 V N 0.749 120.746 119.914 0.138 0.000 3.158 285 V HA 0.959 5.079 4.120 0.000 0.000 0.311 285 V C -1.261 174.885 176.094 0.086 0.000 1.181 285 V CA -1.112 61.238 62.300 0.083 0.000 1.054 285 V CB 1.971 33.812 31.823 0.030 0.000 1.085 285 V HN 0.763 nan 8.190 nan 0.000 0.446 286 V N 0.330 120.287 119.914 0.070 0.000 2.915 286 V HA 0.741 4.861 4.120 0.000 0.000 0.273 286 V C -0.478 175.658 176.094 0.070 0.000 1.538 286 V CA 0.271 62.612 62.300 0.068 0.000 0.946 286 V CB 1.620 33.487 31.823 0.073 0.000 1.183 286 V HN 2.011 nan 8.190 nan 0.000 0.446 287 A N 5.178 128.036 122.820 0.064 0.000 2.292 287 A HA 0.781 5.101 4.320 0.000 0.000 0.319 287 A C -0.381 177.254 177.584 0.086 0.000 1.206 287 A CA -0.301 51.780 52.037 0.074 0.000 0.835 287 A CB 1.020 20.052 19.000 0.053 0.000 1.164 287 A HN 1.159 nan 8.150 nan 0.000 0.505 288 C N 4.197 123.572 119.300 0.125 0.000 2.291 288 C HA 0.464 4.924 4.460 0.000 0.000 0.322 288 C C -2.549 172.533 174.990 0.153 0.000 1.205 288 C CA -1.233 57.857 59.018 0.119 0.000 1.495 288 C CB 0.587 28.390 27.740 0.104 0.000 2.127 288 C HN 0.673 nan 8.230 nan 0.000 0.452 289 P HA 0.152 nan 4.420 nan 0.000 0.264 289 P C 0.097 177.473 177.300 0.126 0.000 1.193 289 P CA 0.743 63.906 63.100 0.104 0.000 0.763 289 P CB 0.553 32.292 31.700 0.065 0.000 0.810 290 A N 3.559 126.482 122.820 0.171 0.000 2.296 290 A HA 0.777 5.097 4.320 0.000 0.000 0.276 290 A C 0.164 177.809 177.584 0.101 0.000 1.356 290 A CA 0.633 52.781 52.037 0.185 0.000 0.825 290 A CB -0.062 19.114 19.000 0.293 0.000 1.308 290 A HN 0.717 nan 8.150 nan 0.000 0.515 291 S N -3.740 112.016 115.700 0.094 0.000 2.754 291 S HA 0.083 4.553 4.470 0.000 0.000 0.277 291 S C 0.329 174.959 174.600 0.050 0.000 0.859 291 S CA 0.103 58.339 58.200 0.059 0.000 1.014 291 S CB -0.352 62.873 63.200 0.040 0.000 1.276 291 S HN 1.012 nan 8.310 nan 0.000 0.466 292 S N 0.405 116.129 115.700 0.039 0.000 2.382 292 S HA 0.007 4.477 4.470 0.000 0.000 0.228 292 S C 1.750 176.361 174.600 0.018 0.000 1.027 292 S CA 1.523 59.742 58.200 0.032 0.000 0.991 292 S CB -0.683 62.533 63.200 0.026 0.000 0.823 292 S HN 0.556 nan 8.310 nan 0.000 0.469 293 L N 1.027 122.259 121.223 0.014 0.000 2.141 293 L HA -0.037 4.303 4.340 0.000 0.000 0.209 293 L C 1.112 177.979 176.870 -0.006 0.000 1.094 293 L CA 1.040 55.883 54.840 0.005 0.000 0.763 293 L CB -0.421 41.642 42.059 0.006 0.000 0.908 293 L HN 0.364 nan 8.230 nan 0.000 0.437 294 T N -2.899 111.651 114.554 -0.007 0.000 3.401 294 T HA 0.563 4.913 4.350 0.000 0.000 0.341 294 T C 0.024 174.690 174.700 -0.058 0.000 1.674 294 T CA -0.449 61.631 62.100 -0.033 0.000 1.600 294 T CB 0.991 69.846 68.868 -0.021 0.000 0.974 294 T HN 0.099 nan 8.240 nan 0.000 0.672 295 A N 1.490 124.269 122.820 -0.069 0.000 3.118 295 A HA 0.796 5.116 4.320 0.000 0.000 0.256 295 A C 0.981 178.357 177.584 -0.347 0.000 1.667 295 A CA -0.061 51.928 52.037 -0.081 0.000 1.338 295 A CB -0.851 18.157 19.000 0.013 0.000 1.127 295 A HN 1.247 nan 8.150 nan 0.000 0.634 296 G N -1.255 107.155 108.800 -0.649 0.000 2.428 296 G HA2 0.662 4.622 3.960 0.000 0.000 0.305 296 G HA3 0.662 4.622 3.960 0.000 0.000 0.305 296 G C -0.424 174.061 174.900 -0.691 0.000 1.260 296 G CA 0.175 44.728 45.100 -0.911 0.000 0.853 296 G HN 1.270 nan 8.290 nan 0.000 0.480 297 G N -1.996 106.600 108.800 -0.340 0.000 2.623 297 G HA2 0.721 4.681 3.960 0.000 0.000 0.290 297 G HA3 0.721 4.681 3.960 0.000 0.000 0.290 297 G C -1.449 173.443 174.900 -0.013 0.000 1.437 297 G CA 0.156 45.198 45.100 -0.097 0.000 0.798 297 G HN 1.036 nan 8.290 nan 0.000 0.488 298 T N 0.095 114.666 114.554 0.028 0.000 2.923 298 T HA 0.621 4.971 4.350 0.000 0.000 0.311 298 T C -1.253 173.485 174.700 0.063 0.000 1.183 298 T CA -0.318 61.807 62.100 0.043 0.000 1.020 298 T CB 1.757 70.638 68.868 0.022 0.000 1.165 298 T HN 0.707 nan 8.240 nan 0.000 0.482 299 I N 2.054 122.671 120.570 0.078 0.000 2.529 299 I HA 0.566 4.736 4.170 0.000 0.000 0.284 299 I C -0.941 175.220 176.117 0.073 0.000 1.088 299 I CA -0.209 61.139 61.300 0.081 0.000 1.062 299 I CB 1.293 39.359 38.000 0.110 0.000 1.218 299 I HN 0.608 nan 8.210 nan 0.000 0.442 300 S N 7.378 123.103 115.700 0.042 0.000 2.501 300 S HA 0.855 5.325 4.470 0.000 0.000 0.301 300 S C -1.006 173.587 174.600 -0.013 0.000 1.096 300 S CA -0.446 57.769 58.200 0.024 0.000 1.063 300 S CB 1.142 64.351 63.200 0.015 0.000 1.042 300 S HN 0.548 nan 8.310 nan 0.000 0.494 301 L N 3.324 124.525 121.223 -0.037 0.000 2.466 301 L HA 0.629 4.969 4.340 0.000 0.000 0.258 301 L C -1.588 175.219 176.870 -0.106 0.000 0.973 301 L CA -0.926 53.840 54.840 -0.122 0.000 0.826 301 L CB 2.131 44.045 42.059 -0.241 0.000 1.372 301 L HN 0.528 nan 8.230 nan 0.000 0.409 302 L N 4.726 125.871 121.223 -0.129 0.000 2.377 302 L HA 0.680 5.020 4.340 0.000 0.000 0.270 302 L C -0.692 176.111 176.870 -0.111 0.000 0.991 302 L CA -0.161 54.632 54.840 -0.080 0.000 0.851 302 L CB 1.112 43.144 42.059 -0.045 0.000 1.218 302 L HN 0.477 nan 8.230 nan 0.000 0.420 303 I N 0.798 121.309 120.570 -0.099 0.000 3.002 303 I HA 0.541 4.711 4.170 0.000 0.000 0.310 303 I C -1.599 174.547 176.117 0.047 0.000 1.087 303 I CA -1.141 60.109 61.300 -0.084 0.000 1.017 303 I CB 2.132 39.979 38.000 -0.255 0.000 1.226 303 I HN 0.574 nan 8.210 nan 0.000 0.443 304 Y N 2.987 123.298 120.300 0.019 0.000 2.328 304 Y HA 0.574 5.124 4.550 0.000 0.000 0.337 304 Y C -0.839 175.094 175.900 0.054 0.000 1.008 304 Y CA -0.506 57.631 58.100 0.061 0.000 1.129 304 Y CB 1.201 39.700 38.460 0.064 0.000 1.185 304 Y HN 0.704 nan 8.280 nan 0.000 0.476 305 C N 6.499 125.414 119.300 -0.641 0.000 2.281 305 C HA 0.332 4.792 4.460 0.000 0.000 0.325 305 C C -0.135 174.580 174.990 -0.459 0.000 1.282 305 C CA -0.969 57.715 59.018 -0.555 0.000 1.640 305 C CB -0.401 26.735 27.740 -1.007 0.000 2.288 305 C HN 0.861 nan 8.230 nan 0.000 0.507 306 N N 1.961 120.688 118.700 0.044 0.000 2.419 306 N HA 0.422 5.162 4.740 0.000 0.000 0.264 306 N C -0.828 174.788 175.510 0.176 0.000 1.031 306 N CA -0.127 53.010 53.050 0.145 0.000 0.951 306 N CB 0.901 39.564 38.487 0.293 0.000 1.101 306 N HN 0.433 nan 8.380 nan 0.000 0.488 307 V N 6.194 126.174 119.914 0.111 0.000 2.304 307 V HA 0.147 4.267 4.120 0.000 0.000 0.269 307 V C 1.454 177.596 176.094 0.080 0.000 1.036 307 V CA -0.428 61.938 62.300 0.110 0.000 0.840 307 V CB 0.530 32.403 31.823 0.082 0.000 1.036 307 V HN 0.722 nan 8.190 nan 0.000 0.466 308 L N 3.629 124.888 121.223 0.060 0.000 2.131 308 L HA 0.074 4.414 4.340 0.000 0.000 0.210 308 L C 1.989 178.878 176.870 0.032 0.000 1.092 308 L CA 1.625 56.488 54.840 0.038 0.000 0.759 308 L CB -0.401 41.664 42.059 0.011 0.000 0.903 308 L HN 0.918 nan 8.230 nan 0.000 0.435 309 G N -1.019 107.799 108.800 0.031 0.000 2.163 309 G HA2 -0.204 3.756 3.960 0.000 0.000 0.213 309 G HA3 -0.204 3.756 3.960 0.000 0.000 0.213 309 G C 0.091 175.000 174.900 0.015 0.000 0.991 309 G CA -0.171 44.945 45.100 0.027 0.000 0.653 309 G HN 0.070 nan 8.290 nan 0.000 0.518 310 V N 2.668 122.586 119.914 0.006 0.000 2.284 310 V HA 0.249 4.369 4.120 0.000 0.000 0.260 310 V C 2.072 178.160 176.094 -0.009 0.000 1.084 310 V CA 0.082 62.379 62.300 -0.006 0.000 0.894 310 V CB 0.919 32.731 31.823 -0.019 0.000 1.119 310 V HN 0.261 nan 8.190 nan 0.000 0.484 311 V N 3.525 123.440 119.914 0.001 0.000 2.353 311 V HA -0.299 3.821 4.120 0.000 0.000 0.260 311 V C 2.283 178.374 176.094 -0.005 0.000 1.091 311 V CA 2.690 64.993 62.300 0.004 0.000 1.088 311 V CB -0.788 31.040 31.823 0.008 0.000 0.672 311 V HN 0.997 nan 8.190 nan 0.000 0.455 312 S N -1.633 114.056 115.700 -0.019 0.000 2.575 312 S HA 0.248 4.719 4.470 0.000 0.000 0.215 312 S C 1.353 175.915 174.600 -0.063 0.000 0.966 312 S CA 0.303 58.485 58.200 -0.030 0.000 0.911 312 S CB -0.001 63.183 63.200 -0.027 0.000 0.780 312 S HN 0.566 nan 8.310 nan 0.000 0.514 313 L N 0.104 121.277 121.223 -0.083 0.000 2.749 313 L HA 0.358 4.698 4.340 0.000 0.000 0.242 313 L C -0.001 176.733 176.870 -0.228 0.000 1.103 313 L CA 0.034 54.778 54.840 -0.161 0.000 0.906 313 L CB 0.130 42.103 42.059 -0.144 0.000 1.228 313 L HN 0.124 nan 8.230 nan 0.000 0.517 314 D N 1.548 121.897 120.400 -0.085 0.000 3.057 314 D HA 0.189 4.829 4.640 0.000 0.000 0.246 314 D C -0.492 175.878 176.300 0.116 0.000 1.238 314 D CA 0.514 54.535 54.000 0.036 0.000 0.949 314 D CB 1.167 42.006 40.800 0.066 0.000 1.086 314 D HN -0.139 nan 8.370 nan 0.000 0.487 315 V N 0.718 120.675 119.914 0.073 0.000 2.686 315 V HA 0.344 4.464 4.120 0.000 0.000 0.306 315 V C -1.055 175.145 176.094 0.176 0.000 1.065 315 V CA -0.845 61.521 62.300 0.111 0.000 0.894 315 V CB 2.253 34.096 31.823 0.032 0.000 1.004 315 V HN 0.089 nan 8.190 nan 0.000 0.424 316 L N 7.190 128.511 121.223 0.164 0.000 2.283 316 L HA 0.489 4.829 4.340 0.000 0.000 0.287 316 L C 0.273 177.080 176.870 -0.105 0.000 1.073 316 L CA -0.164 54.693 54.840 0.030 0.000 0.822 316 L CB 0.777 42.835 42.059 -0.001 0.000 1.186 316 L HN 0.588 nan 8.230 nan 0.000 0.436 317 K N 3.526 123.784 120.400 -0.237 0.000 2.098 317 K HA 0.630 4.950 4.320 0.000 0.000 0.261 317 K C -1.114 175.214 176.600 -0.454 0.000 0.987 317 K CA -0.469 55.716 56.287 -0.169 0.000 0.916 317 K CB 1.493 33.922 32.500 -0.120 0.000 1.039 317 K HN 0.155 nan 8.250 nan 0.000 0.455 318 F N -0.194 119.735 119.950 -0.034 0.000 2.577 318 F HA 0.493 5.020 4.527 0.000 0.000 0.318 318 F C 0.106 175.673 175.800 -0.389 0.000 1.065 318 F CA -0.660 57.297 58.000 -0.072 0.000 0.929 318 F CB 2.464 41.508 39.000 0.072 0.000 1.237 318 F HN 0.432 nan 8.300 nan 0.000 0.468 319 S N 2.188 117.693 115.700 -0.324 0.000 2.578 319 S HA 0.768 5.238 4.470 0.000 0.000 0.285 319 S C -2.097 172.266 174.600 -0.395 0.000 1.126 319 S CA -0.623 57.042 58.200 -0.891 0.000 0.878 319 S CB 0.843 63.694 63.200 -0.581 0.000 1.091 319 S HN 0.839 nan 8.310 nan 0.000 0.450 320 L N 1.783 122.807 121.223 -0.331 0.000 2.720 320 L HA 1.073 5.413 4.340 0.000 0.000 0.261 320 L C -0.409 176.510 176.870 0.083 0.000 1.046 320 L CA -0.641 54.221 54.840 0.037 0.000 0.886 320 L CB 0.940 43.136 42.059 0.228 0.000 1.493 320 L HN 1.401 nan 8.230 nan 0.000 0.407 321 C N -1.082 118.256 119.300 0.062 0.000 3.209 321 C HA 0.714 5.174 4.460 0.000 0.000 0.353 321 C C -1.411 173.484 174.990 -0.158 0.000 1.436 321 C CA -0.608 58.397 59.018 -0.021 0.000 1.186 321 C CB 0.840 28.558 27.740 -0.037 0.000 1.550 321 C HN 1.264 nan 8.230 nan 0.000 0.435 322 N N 0.230 118.764 118.700 -0.278 0.000 2.361 322 N HA 0.544 5.284 4.740 0.000 0.000 0.302 322 N C 0.555 175.943 175.510 -0.204 0.000 1.074 322 N CA 0.076 52.866 53.050 -0.433 0.000 0.850 322 N CB 1.482 39.634 38.487 -0.559 0.000 1.228 322 N HN 0.807 nan 8.380 nan 0.000 0.491 323 D N 1.044 121.353 120.400 -0.152 0.000 2.363 323 D HA 0.078 4.718 4.640 0.000 0.000 0.220 323 D C 0.820 177.078 176.300 -0.069 0.000 0.994 323 D CA 0.350 54.300 54.000 -0.083 0.000 0.890 323 D CB -0.068 40.702 40.800 -0.050 0.000 0.906 323 D HN 0.551 nan 8.370 nan 0.000 0.530 324 G N -1.081 107.668 108.800 -0.085 0.000 4.530 324 G HA2 0.561 4.521 3.960 0.000 0.000 0.284 324 G HA3 0.561 4.521 3.960 0.000 0.000 0.284 324 G C -0.197 174.671 174.900 -0.054 0.000 1.008 324 G CA 0.080 45.147 45.100 -0.056 0.000 0.770 324 G HN 0.536 nan 8.290 nan 0.000 0.424 325 A N -0.796 121.981 122.820 -0.072 0.000 2.583 325 A HA 0.842 5.162 4.320 0.000 0.000 0.292 325 A C -0.748 176.803 177.584 -0.055 0.000 1.045 325 A CA -0.014 51.992 52.037 -0.051 0.000 0.672 325 A CB 0.447 19.421 19.000 -0.044 0.000 1.283 325 A HN 1.439 nan 8.150 nan 0.000 0.419 326 A N 0.585 123.393 122.820 -0.020 0.000 2.304 326 A HA 0.737 5.057 4.320 0.000 0.000 0.301 326 A C -0.469 177.130 177.584 0.025 0.000 1.132 326 A CA -0.363 51.672 52.037 -0.002 0.000 0.819 326 A CB 0.183 19.193 19.000 0.016 0.000 1.094 326 A HN 1.018 nan 8.150 nan 0.000 0.492 327 L N 2.419 123.667 121.223 0.042 0.000 2.280 327 L HA 0.462 4.802 4.340 0.000 0.000 0.287 327 L C 0.631 177.663 176.870 0.271 0.000 1.023 327 L CA -0.111 54.808 54.840 0.132 0.000 0.819 327 L CB 1.543 43.647 42.059 0.075 0.000 1.212 327 L HN 0.839 nan 8.230 nan 0.000 0.420 328 S N 0.498 116.358 115.700 0.267 0.000 3.031 328 S HA 0.141 4.611 4.470 0.000 0.000 0.253 328 S C 0.182 174.825 174.600 0.071 0.000 0.996 328 S CA -0.475 57.854 58.200 0.214 0.000 1.098 328 S CB -0.108 63.154 63.200 0.103 0.000 1.042 328 S HN 0.697 nan 8.310 nan 0.000 0.593 329 N N 0.938 119.696 118.700 0.098 0.000 2.381 329 N HA 0.200 4.940 4.740 0.000 0.000 0.257 329 N C -0.644 174.858 175.510 -0.014 0.000 1.409 329 N CA -0.546 52.489 53.050 -0.026 0.000 0.836 329 N CB 0.311 38.810 38.487 0.022 0.000 1.384 329 N HN 0.588 nan 8.380 nan 0.000 0.490 330 Y N -0.247 120.055 120.300 0.003 0.000 2.335 330 Y HA 0.718 5.268 4.550 0.000 0.000 0.323 330 Y C -0.359 175.528 175.900 -0.021 0.000 1.224 330 Y CA -1.032 57.077 58.100 0.015 0.000 1.241 330 Y CB 0.813 39.300 38.460 0.045 0.000 1.235 330 Y HN -0.153 nan 8.280 nan 0.000 0.492 331 I N 5.109 125.765 120.570 0.142 0.000 2.439 331 I HA 0.395 4.565 4.170 0.000 0.000 0.285 331 I C -0.585 175.638 176.117 0.176 0.000 1.021 331 I CA -1.196 60.145 61.300 0.069 0.000 1.091 331 I CB 1.014 39.024 38.000 0.016 0.000 1.242 331 I HN 0.752 nan 8.210 nan 0.000 0.439 332 I N 6.068 126.765 120.570 0.211 0.000 2.603 332 I HA 0.426 4.596 4.170 0.000 0.000 0.300 332 I C -0.089 176.104 176.117 0.127 0.000 1.017 332 I CA -0.592 60.829 61.300 0.202 0.000 1.098 332 I CB 2.093 40.258 38.000 0.276 0.000 1.279 332 I HN 0.479 nan 8.210 nan 0.000 0.437 333 N N 6.485 125.231 118.700 0.076 0.000 2.371 333 N HA 0.567 5.307 4.740 0.000 0.000 0.291 333 N C -1.361 174.127 175.510 -0.037 0.000 1.053 333 N CA -0.395 52.667 53.050 0.019 0.000 0.870 333 N CB 2.846 41.343 38.487 0.016 0.000 1.503 333 N HN 0.370 nan 8.380 nan 0.000 0.485 334 I N 1.576 122.074 120.570 -0.119 0.000 2.447 334 I HA 0.293 4.463 4.170 0.000 0.000 0.287 334 I C -0.551 175.453 176.117 -0.187 0.000 1.023 334 I CA -0.372 60.772 61.300 -0.261 0.000 1.083 334 I CB 2.119 39.766 38.000 -0.587 0.000 1.245 334 I HN 0.217 nan 8.210 nan 0.000 0.434 335 T N 4.785 119.273 114.554 -0.110 0.000 2.848 335 T HA 0.762 5.112 4.350 0.000 0.000 0.285 335 T C -0.550 174.154 174.700 0.006 0.000 0.995 335 T CA -0.644 61.428 62.100 -0.047 0.000 0.970 335 T CB 1.965 70.823 68.868 -0.017 0.000 0.976 335 T HN 0.641 nan 8.240 nan 0.000 0.441 336 A N 2.021 124.861 122.820 0.034 0.000 2.371 336 A HA 0.966 5.286 4.320 0.000 0.000 0.311 336 A C -0.763 176.879 177.584 0.097 0.000 1.068 336 A CA -0.903 51.198 52.037 0.108 0.000 0.744 336 A CB 1.330 20.424 19.000 0.156 0.000 1.239 336 A HN 1.183 nan 8.150 nan 0.000 0.435 337 A N 1.823 124.701 122.820 0.097 0.000 2.459 337 A HA 0.670 4.990 4.320 0.000 0.000 0.296 337 A C -0.630 176.878 177.584 -0.126 0.000 1.039 337 A CA -0.590 51.452 52.037 0.008 0.000 0.698 337 A CB 1.097 20.085 19.000 -0.019 0.000 1.261 337 A HN 0.868 nan 8.150 nan 0.000 0.405 338 K N 3.073 123.298 120.400 -0.291 0.000 2.262 338 K HA 0.473 4.793 4.320 0.000 0.000 0.282 338 K C 0.463 176.851 176.600 -0.353 0.000 1.066 338 K CA -0.435 55.442 56.287 -0.683 0.000 0.901 338 K CB 0.271 32.301 32.500 -0.783 0.000 1.089 338 K HN 0.731 nan 8.250 nan 0.000 0.476 339 I N 0.612 121.001 120.570 -0.301 0.000 3.968 339 I HA 0.268 4.438 4.170 0.000 0.000 0.328 339 I C 0.153 176.191 176.117 -0.132 0.000 1.290 339 I CA -0.356 60.845 61.300 -0.164 0.000 1.163 339 I CB 0.141 38.077 38.000 -0.107 0.000 1.024 339 I HN 0.478 nan 8.210 nan 0.000 0.413 340 N N 0.000 118.600 118.700 -0.166 0.000 1.763 340 N HA 0.000 4.740 4.740 0.000 0.000 0.220 340 N CA 0.000 52.995 53.050 -0.091 0.000 0.885 340 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667