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 2xd7_1_C DATA FIRST_RESID 177 DATA SEQUENCE DGPGDGFTIL SSKSLVLGQK LSLTQSDISH IGSMRVEGIV HPTTAEIDLK DATA SEQUENCE EDIGKALEKA GGKEFLETVK ELRKSQGPLE VAEAAVSQSS GLAAKFVIHC DATA SEQUENCE HIPQWGSDKC EEQLEETIKN CLSAAEDKKL KSVAFPPFPS GRNCFPKQTA DATA SEQUENCE AQVTLKAISA HFDDSSASSL KNVYFLLFDS ESIGIYVQEM AKL 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 177 D HA 0.000 nan 4.640 nan 0.000 0.175 177 D C 0.000 176.292 176.300 -0.013 0.000 2.045 177 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 177 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 178 G N 1.098 109.901 108.800 0.005 0.000 2.682 178 G HA2 -0.156 3.804 3.960 0.000 0.000 0.256 178 G HA3 -0.156 3.804 3.960 0.000 0.000 0.256 178 G C -0.626 174.183 174.900 -0.152 0.000 1.333 178 G CA 0.225 45.323 45.100 -0.004 0.000 0.904 178 G HN 0.726 nan 8.290 nan 0.000 0.569 179 P HA 0.205 nan 4.420 nan 0.000 0.223 179 P C 1.277 178.395 177.300 -0.304 0.000 1.151 179 P CA 2.324 65.093 63.100 -0.551 0.000 0.787 179 P CB -0.219 30.960 31.700 -0.869 0.000 0.788 180 G N -0.614 108.135 108.800 -0.085 0.000 2.712 180 G HA2 -0.009 3.952 3.960 0.000 0.000 0.683 180 G HA3 -0.009 3.952 3.960 0.000 0.000 0.683 180 G C -0.419 174.550 174.900 0.115 0.000 1.320 180 G CA -0.485 44.620 45.100 0.008 0.000 0.847 180 G HN 0.479 nan 8.290 nan 0.000 0.553 181 D N -0.307 120.125 120.400 0.054 0.000 2.752 181 D HA 0.490 5.130 4.640 0.000 0.000 0.225 181 D C 2.194 178.486 176.300 -0.013 0.000 1.104 181 D CA 2.297 56.304 54.000 0.011 0.000 0.832 181 D CB 0.078 40.867 40.800 -0.018 0.000 1.161 181 D HN 2.562 nan 8.370 nan 0.000 0.505 182 G N 0.468 109.186 108.800 -0.136 0.000 2.231 182 G HA2 -0.065 3.895 3.960 0.000 0.000 0.206 182 G HA3 -0.065 3.895 3.960 0.000 0.000 0.206 182 G C 0.118 174.687 174.900 -0.553 0.000 0.996 182 G CA 0.009 44.843 45.100 -0.442 0.000 0.645 182 G HN 0.890 nan 8.290 nan 0.000 0.498 183 F N 2.157 122.038 119.950 -0.116 0.000 2.460 183 F HA 0.606 5.133 4.527 0.000 0.000 0.341 183 F C 0.287 176.059 175.800 -0.047 0.000 1.130 183 F CA -0.559 57.396 58.000 -0.074 0.000 0.962 183 F CB 2.331 41.267 39.000 -0.108 0.000 1.171 183 F HN -0.065 nan 8.300 nan 0.000 0.436 184 T N 4.890 119.501 114.554 0.096 0.000 2.795 184 T HA 0.537 4.887 4.350 0.000 0.000 0.282 184 T C -0.002 174.763 174.700 0.108 0.000 0.980 184 T CA -0.454 61.691 62.100 0.076 0.000 1.012 184 T CB 0.873 69.763 68.868 0.037 0.000 0.936 184 T HN 0.231 nan 8.240 nan 0.000 0.457 185 I N 3.751 124.383 120.570 0.104 0.000 2.396 185 I HA 0.145 4.315 4.170 0.000 0.000 0.289 185 I C 1.148 177.317 176.117 0.086 0.000 1.056 185 I CA 0.004 61.375 61.300 0.118 0.000 1.365 185 I CB 0.619 38.692 38.000 0.122 0.000 1.407 185 I HN 0.606 nan 8.210 nan 0.000 0.509 186 L N 3.708 124.982 121.223 0.084 0.000 2.298 186 L HA 0.216 4.556 4.340 0.000 0.000 0.209 186 L C 0.871 177.773 176.870 0.054 0.000 1.084 186 L CA 0.573 55.450 54.840 0.062 0.000 0.816 186 L CB -0.017 42.077 42.059 0.059 0.000 0.967 186 L HN 0.687 nan 8.230 nan 0.000 0.460 187 S N -1.854 113.883 115.700 0.061 0.000 2.565 187 S HA 0.535 5.005 4.470 0.000 0.000 0.274 187 S C -1.437 173.197 174.600 0.056 0.000 1.144 187 S CA -0.496 57.733 58.200 0.049 0.000 0.849 187 S CB 1.780 65.004 63.200 0.040 0.000 1.103 187 S HN -0.078 nan 8.310 nan 0.000 0.455 188 S N 1.486 117.211 115.700 0.042 0.000 2.543 188 S HA 0.677 5.147 4.470 0.000 0.000 0.271 188 S C -1.694 172.921 174.600 0.025 0.000 1.148 188 S CA -0.638 57.584 58.200 0.036 0.000 0.914 188 S CB 1.363 64.580 63.200 0.029 0.000 1.096 188 S HN 0.771 nan 8.310 nan 0.000 0.471 189 K N 1.769 122.184 120.400 0.025 0.000 2.422 189 K HA 0.659 4.979 4.320 0.000 0.000 0.251 189 K C -1.140 175.464 176.600 0.007 0.000 0.933 189 K CA -0.553 55.745 56.287 0.019 0.000 0.798 189 K CB 1.597 34.114 32.500 0.028 0.000 1.238 189 K HN 0.610 nan 8.250 nan 0.000 0.428 190 S N 4.402 120.099 115.700 -0.005 0.000 2.454 190 S HA 0.482 4.952 4.470 0.000 0.000 0.306 190 S C -0.022 174.566 174.600 -0.019 0.000 1.100 190 S CA -0.947 57.238 58.200 -0.025 0.000 1.087 190 S CB 0.658 63.838 63.200 -0.034 0.000 1.019 190 S HN 0.540 nan 8.310 nan 0.000 0.480 191 L N 2.733 123.937 121.223 -0.032 0.000 2.482 191 L HA 0.287 4.627 4.340 0.000 0.000 0.242 191 L C 1.629 178.484 176.870 -0.025 0.000 1.210 191 L CA -0.898 53.934 54.840 -0.013 0.000 0.819 191 L CB 0.260 42.315 42.059 -0.007 0.000 1.203 191 L HN 0.595 nan 8.230 nan 0.000 0.495 192 V N 0.445 120.357 119.914 -0.003 0.000 2.490 192 V HA -0.217 3.903 4.120 0.000 0.000 0.250 192 V C 1.770 177.852 176.094 -0.021 0.000 1.061 192 V CA 1.475 63.772 62.300 -0.005 0.000 1.064 192 V CB -0.459 31.371 31.823 0.010 0.000 0.670 192 V HN 0.532 nan 8.190 nan 0.000 0.461 193 L N 0.257 121.458 121.223 -0.038 0.000 2.591 193 L HA 0.326 4.666 4.340 0.000 0.000 0.228 193 L C 1.680 178.492 176.870 -0.097 0.000 1.133 193 L CA 0.827 55.632 54.840 -0.058 0.000 0.880 193 L CB -0.186 41.845 42.059 -0.048 0.000 1.033 193 L HN 0.581 nan 8.230 nan 0.000 0.450 194 G N -0.344 108.393 108.800 -0.105 0.000 2.157 194 G HA2 -0.258 3.702 3.960 0.000 0.000 0.239 194 G HA3 -0.258 3.702 3.960 0.000 0.000 0.239 194 G C 0.112 174.915 174.900 -0.162 0.000 0.982 194 G CA -0.368 44.668 45.100 -0.106 0.000 0.650 194 G HN 0.375 nan 8.290 nan 0.000 0.527 195 Q N 0.338 119.977 119.800 -0.267 0.000 2.313 195 Q HA 0.543 4.883 4.340 0.000 0.000 0.266 195 Q C 0.310 176.178 176.000 -0.221 0.000 0.989 195 Q CA 0.328 55.912 55.803 -0.365 0.000 0.890 195 Q CB 1.026 29.264 28.738 -0.834 0.000 1.200 195 Q HN 0.421 nan 8.270 nan 0.000 0.396 196 K N 2.884 123.176 120.400 -0.180 0.000 2.211 196 K HA 0.376 4.696 4.320 0.000 0.000 0.275 196 K C -1.171 175.353 176.600 -0.127 0.000 1.024 196 K CA -0.333 55.878 56.287 -0.126 0.000 0.887 196 K CB 0.558 32.983 32.500 -0.125 0.000 1.084 196 K HN 0.553 nan 8.250 nan 0.000 0.463 197 L N 3.113 124.320 121.223 -0.026 0.000 2.282 197 L HA 0.389 4.729 4.340 0.000 0.000 0.288 197 L C -0.512 176.404 176.870 0.076 0.000 1.033 197 L CA -0.741 54.149 54.840 0.084 0.000 0.807 197 L CB 1.824 44.036 42.059 0.256 0.000 1.209 197 L HN 0.631 nan 8.230 nan 0.000 0.423 198 S N 4.083 119.821 115.700 0.063 0.000 2.561 198 S HA 0.565 5.035 4.470 0.000 0.000 0.303 198 S C -0.351 174.400 174.600 0.251 0.000 1.110 198 S CA -0.587 57.672 58.200 0.099 0.000 1.034 198 S CB 1.692 64.899 63.200 0.012 0.000 1.010 198 S HN 0.384 nan 8.310 nan 0.000 0.482 199 L N 3.459 124.791 121.223 0.182 0.000 2.290 199 L HA 0.514 4.854 4.340 0.000 0.000 0.284 199 L C 0.017 176.976 176.870 0.148 0.000 1.078 199 L CA -0.104 54.818 54.840 0.136 0.000 0.815 199 L CB 0.926 43.009 42.059 0.039 0.000 1.162 199 L HN 0.567 nan 8.230 nan 0.000 0.435 200 T N 2.023 116.668 114.554 0.152 0.000 2.900 200 T HA 0.439 4.789 4.350 0.000 0.000 0.295 200 T C -0.856 173.929 174.700 0.142 0.000 1.044 200 T CA -0.738 61.464 62.100 0.170 0.000 0.995 200 T CB 2.449 71.449 68.868 0.220 0.000 1.072 200 T HN 0.509 nan 8.240 nan 0.000 0.473 201 Q N 1.278 121.161 119.800 0.138 0.000 2.365 201 Q HA 0.724 5.064 4.340 0.000 0.000 0.269 201 Q C -0.955 175.076 176.000 0.052 0.000 1.061 201 Q CA -0.521 55.352 55.803 0.116 0.000 0.816 201 Q CB 1.567 30.355 28.738 0.084 0.000 1.325 201 Q HN 0.848 nan 8.270 nan 0.000 0.446 202 S N 2.147 117.889 115.700 0.070 0.000 2.588 202 S HA 0.334 4.804 4.470 0.000 0.000 0.269 202 S C -1.558 173.042 174.600 0.002 0.000 1.157 202 S CA -0.939 57.147 58.200 -0.190 0.000 0.824 202 S CB 1.398 64.175 63.200 -0.705 0.000 1.126 202 S HN 0.745 nan 8.310 nan 0.000 0.464 203 D N 0.831 121.198 120.400 -0.056 0.000 2.389 203 D HA 0.513 5.153 4.640 0.000 0.000 0.247 203 D C 1.932 178.121 176.300 -0.186 0.000 1.128 203 D CA 0.848 54.790 54.000 -0.097 0.000 0.884 203 D CB 1.147 41.948 40.800 0.001 0.000 1.194 203 D HN 0.783 nan 8.370 nan 0.000 0.441 204 I N 1.989 122.254 120.570 -0.509 0.000 2.113 204 I HA -0.346 3.824 4.170 0.000 0.000 0.242 204 I C 2.203 178.211 176.117 -0.182 0.000 1.057 204 I CA 2.591 63.657 61.300 -0.390 0.000 1.314 204 I CB -1.486 36.211 38.000 -0.507 0.000 1.022 204 I HN 0.611 nan 8.210 nan 0.000 0.408 205 S N -0.742 114.795 115.700 -0.272 0.000 2.488 205 S HA -0.249 4.221 4.470 0.000 0.000 0.246 205 S C 1.587 175.973 174.600 -0.357 0.000 0.992 205 S CA 1.694 59.705 58.200 -0.315 0.000 0.963 205 S CB -0.904 62.050 63.200 -0.410 0.000 0.754 205 S HN 0.945 nan 8.310 nan 0.000 0.519 206 H N -0.490 118.525 119.070 -0.091 0.000 2.551 206 H HA 0.361 4.917 4.556 0.000 0.000 0.271 206 H C 1.680 177.078 175.328 0.117 0.000 0.984 206 H CA -0.167 55.854 56.048 -0.045 0.000 1.164 206 H CB -0.011 29.628 29.762 -0.204 0.000 1.437 206 H HN 0.212 nan 8.280 nan 0.000 0.550 207 I N 0.686 121.365 120.570 0.181 0.000 2.236 207 I HA -0.207 3.963 4.170 0.000 0.000 0.249 207 I C 2.344 178.519 176.117 0.096 0.000 1.102 207 I CA 1.588 63.009 61.300 0.201 0.000 1.365 207 I CB -0.190 37.869 38.000 0.098 0.000 1.051 207 I HN 0.341 nan 8.210 nan 0.000 0.420 208 G N -1.505 107.311 108.800 0.027 0.000 2.920 208 G HA2 0.065 4.025 3.960 0.000 0.000 0.208 208 G HA3 0.065 4.025 3.960 0.000 0.000 0.208 208 G C 1.374 176.267 174.900 -0.011 0.000 1.159 208 G CA 0.620 45.697 45.100 -0.039 0.000 0.784 208 G HN 0.549 nan 8.290 nan 0.000 0.535 209 S N -0.212 115.531 115.700 0.072 0.000 2.539 209 S HA 0.454 4.924 4.470 0.000 0.000 0.221 209 S C 1.022 175.637 174.600 0.025 0.000 0.987 209 S CA -0.383 57.858 58.200 0.069 0.000 0.929 209 S CB -0.105 63.175 63.200 0.133 0.000 0.832 209 S HN 0.266 nan 8.310 nan 0.000 0.492 210 M N 2.630 122.208 119.600 -0.038 0.000 2.284 210 M HA 0.072 4.552 4.480 0.000 0.000 0.351 210 M C -0.316 175.757 176.300 -0.378 0.000 1.443 210 M CA 0.201 55.215 55.300 -0.477 0.000 1.031 210 M CB 0.293 32.532 32.600 -0.600 0.000 1.893 210 M HN 0.155 nan 8.290 nan 0.000 0.456 211 R N 4.874 125.115 120.500 -0.432 0.000 3.266 211 R HA 0.313 4.653 4.340 0.000 0.000 0.224 211 R C -1.014 175.103 176.300 -0.305 0.000 1.525 211 R CA -0.290 55.642 56.100 -0.279 0.000 1.364 211 R CB -0.386 29.792 30.300 -0.202 0.000 1.276 211 R HN 0.596 nan 8.270 nan 0.000 0.660 212 V N -2.043 117.719 119.914 -0.254 0.000 3.049 212 V HA 0.313 4.433 4.120 0.000 0.000 0.309 212 V C 0.518 176.551 176.094 -0.102 0.000 1.148 212 V CA -0.952 61.245 62.300 -0.171 0.000 0.990 212 V CB 2.414 34.107 31.823 -0.217 0.000 1.039 212 V HN 0.412 nan 8.190 nan 0.000 0.430 213 E N 2.270 122.447 120.200 -0.039 0.000 2.299 213 E HA 0.294 4.644 4.350 0.000 0.000 0.193 213 E C 0.835 177.447 176.600 0.020 0.000 0.998 213 E CA 0.996 57.393 56.400 -0.005 0.000 0.851 213 E CB 0.644 30.366 29.700 0.037 0.000 0.795 213 E HN 1.000 nan 8.360 nan 0.000 0.492 214 G N 1.037 109.828 108.800 -0.015 0.000 2.719 214 G HA2 0.554 4.514 3.960 0.000 0.000 0.298 214 G HA3 0.554 4.514 3.960 0.000 0.000 0.298 214 G C -0.976 173.853 174.900 -0.118 0.000 1.433 214 G CA -0.626 44.463 45.100 -0.018 0.000 1.034 214 G HN -0.062 nan 8.290 nan 0.000 0.517 215 I N 1.915 122.409 120.570 -0.127 0.000 2.404 215 I HA 0.304 4.474 4.170 0.000 0.000 0.293 215 I C 0.064 176.056 176.117 -0.209 0.000 0.992 215 I CA -1.130 60.060 61.300 -0.183 0.000 1.149 215 I CB 2.179 40.094 38.000 -0.141 0.000 1.315 215 I HN 0.067 nan 8.210 nan 0.000 0.446 216 V N 5.381 125.106 119.914 -0.315 0.000 2.614 216 V HA 0.061 4.181 4.120 0.000 0.000 0.291 216 V C 0.238 176.303 176.094 -0.048 0.000 1.049 216 V CA -0.225 61.919 62.300 -0.260 0.000 1.038 216 V CB 0.754 32.281 31.823 -0.493 0.000 0.980 216 V HN 0.688 nan 8.190 nan 0.000 0.481 217 H N 6.116 125.126 119.070 -0.100 0.000 2.697 217 H HA 0.359 4.915 4.556 0.000 0.000 0.270 217 H C -2.675 172.713 175.328 0.101 0.000 1.188 217 H CA -2.411 53.641 56.048 0.008 0.000 1.322 217 H CB 1.809 31.585 29.762 0.024 0.000 1.405 217 H HN 0.454 nan 8.280 nan 0.000 0.502 218 P HA 0.050 nan 4.420 nan 0.000 0.267 218 P C -0.195 177.004 177.300 -0.169 0.000 1.209 218 P CA 0.380 63.489 63.100 0.015 0.000 0.763 218 P CB 1.406 33.227 31.700 0.201 0.000 0.816 219 T N 0.913 115.386 114.554 -0.134 0.000 2.637 219 T HA 0.589 4.939 4.350 0.000 0.000 0.303 219 T C -0.774 173.891 174.700 -0.059 0.000 1.288 219 T CA -0.289 61.704 62.100 -0.177 0.000 1.040 219 T CB 0.549 69.142 68.868 -0.459 0.000 1.644 219 T HN 0.381 nan 8.240 nan 0.000 0.480 220 T N -0.471 114.012 114.554 -0.118 0.000 2.922 220 T HA 0.730 5.080 4.350 0.000 0.000 0.281 220 T C 1.717 176.143 174.700 -0.456 0.000 1.005 220 T CA -0.005 61.936 62.100 -0.266 0.000 0.982 220 T CB 0.717 69.498 68.868 -0.145 0.000 1.158 220 T HN 0.857 nan 8.240 nan 0.000 0.566 221 A N 0.219 122.573 122.820 -0.776 0.000 1.958 221 A HA -0.124 4.196 4.320 0.000 0.000 0.221 221 A C 1.897 179.369 177.584 -0.187 0.000 1.178 221 A CA 1.909 53.664 52.037 -0.470 0.000 0.642 221 A CB -1.096 17.729 19.000 -0.292 0.000 0.816 221 A HN 0.884 nan 8.150 nan 0.000 0.453 222 E N -1.139 118.971 120.200 -0.150 0.000 2.489 222 E HA 0.266 4.616 4.350 0.000 0.000 0.193 222 E C 0.173 176.727 176.600 -0.076 0.000 1.057 222 E CA 0.033 56.382 56.400 -0.085 0.000 0.866 222 E CB -0.344 29.322 29.700 -0.057 0.000 0.916 222 E HN 0.553 nan 8.360 nan 0.000 0.500 223 I N 1.703 122.222 120.570 -0.086 0.000 6.673 223 I HA -0.310 3.860 4.170 0.000 0.000 0.126 223 I C -0.886 175.261 176.117 0.050 0.000 1.823 223 I CA 0.114 61.388 61.300 -0.045 0.000 2.064 223 I CB -1.742 36.169 38.000 -0.147 0.000 3.515 223 I HN 0.132 nan 8.210 nan 0.000 0.178 224 D N 2.224 122.663 120.400 0.065 0.000 2.371 224 D HA 0.516 5.156 4.640 0.000 0.000 0.242 224 D C 0.773 177.212 176.300 0.233 0.000 1.218 224 D CA -0.210 53.852 54.000 0.104 0.000 0.945 224 D CB 0.715 41.559 40.800 0.073 0.000 1.137 224 D HN 0.304 nan 8.370 nan 0.000 0.464 225 L N -0.222 121.101 121.223 0.167 0.000 3.347 225 L HA 0.251 4.591 4.340 0.000 0.000 0.306 225 L C 1.629 178.574 176.870 0.125 0.000 1.301 225 L CA -0.223 54.717 54.840 0.167 0.000 0.985 225 L CB 0.109 42.232 42.059 0.107 0.000 1.400 225 L HN 0.468 nan 8.230 nan 0.000 0.601 226 K N -0.341 120.132 120.400 0.122 0.000 2.426 226 K HA 0.193 4.513 4.320 0.000 0.000 0.193 226 K C 0.723 177.384 176.600 0.101 0.000 1.028 226 K CA 0.533 56.875 56.287 0.092 0.000 1.047 226 K CB 0.028 32.572 32.500 0.074 0.000 0.821 226 K HN 0.287 nan 8.250 nan 0.000 0.513 227 E N 0.523 120.806 120.200 0.138 0.000 2.280 227 E HA 0.113 4.463 4.350 0.000 0.000 0.261 227 E C -0.134 176.543 176.600 0.127 0.000 1.088 227 E CA -0.521 55.963 56.400 0.140 0.000 0.915 227 E CB 1.183 30.985 29.700 0.171 0.000 1.141 227 E HN 0.201 nan 8.360 nan 0.000 0.433 228 D N 0.710 121.184 120.400 0.122 0.000 2.133 228 D HA -0.187 4.453 4.640 0.000 0.000 0.195 228 D C 1.770 178.132 176.300 0.103 0.000 0.997 228 D CA 1.288 55.346 54.000 0.097 0.000 0.840 228 D CB 0.101 40.965 40.800 0.107 0.000 0.947 228 D HN 0.302 nan 8.370 nan 0.000 0.452 229 I N 0.658 121.321 120.570 0.156 0.000 2.193 229 I HA -0.069 4.101 4.170 0.000 0.000 0.240 229 I C 2.692 178.844 176.117 0.058 0.000 1.084 229 I CA 1.100 62.485 61.300 0.142 0.000 1.365 229 I CB -1.931 36.189 38.000 0.200 0.000 1.064 229 I HN -0.031 nan 8.210 nan 0.000 0.410 230 G N 1.819 110.665 108.800 0.077 0.000 2.599 230 G HA2 -0.321 3.640 3.960 0.000 0.000 0.219 230 G HA3 -0.321 3.640 3.960 0.000 0.000 0.219 230 G C 1.770 176.677 174.900 0.012 0.000 1.193 230 G CA 1.175 46.249 45.100 -0.044 0.000 0.778 230 G HN 0.389 nan 8.290 nan 0.000 0.589 231 K N 0.597 121.023 120.400 0.044 0.000 2.059 231 K HA -0.117 4.203 4.320 0.000 0.000 0.212 231 K C 2.947 179.543 176.600 -0.006 0.000 1.050 231 K CA 1.359 57.663 56.287 0.028 0.000 0.927 231 K CB -0.323 32.192 32.500 0.025 0.000 0.714 231 K HN 0.322 nan 8.250 nan 0.000 0.447 232 A N 1.139 123.946 122.820 -0.022 0.000 1.929 232 A HA -0.062 4.258 4.320 0.000 0.000 0.216 232 A C 2.140 179.662 177.584 -0.103 0.000 1.176 232 A CA 0.989 52.993 52.037 -0.055 0.000 0.628 232 A CB -0.462 18.512 19.000 -0.043 0.000 0.816 232 A HN 0.140 nan 8.150 nan 0.000 0.444 233 L N -0.767 120.373 121.223 -0.139 0.000 2.056 233 L HA -0.185 4.155 4.340 0.000 0.000 0.207 233 L C 2.640 179.276 176.870 -0.389 0.000 1.078 233 L CA 1.812 56.456 54.840 -0.327 0.000 0.749 233 L CB -0.430 41.400 42.059 -0.382 0.000 0.901 233 L HN 0.594 nan 8.230 nan 0.000 0.433 234 E N 0.672 120.825 120.200 -0.079 0.000 2.077 234 E HA -0.292 4.058 4.350 0.000 0.000 0.193 234 E C 2.227 178.847 176.600 0.034 0.000 0.989 234 E CA 1.375 57.861 56.400 0.143 0.000 0.800 234 E CB 0.089 29.905 29.700 0.193 0.000 0.746 234 E HN 0.290 nan 8.360 nan 0.000 0.452 235 K N 0.008 120.395 120.400 -0.021 0.000 2.057 235 K HA -0.128 4.192 4.320 0.000 0.000 0.207 235 K C 2.017 178.581 176.600 -0.060 0.000 1.049 235 K CA 1.211 57.480 56.287 -0.030 0.000 0.931 235 K CB -0.182 32.294 32.500 -0.041 0.000 0.714 235 K HN 0.169 nan 8.250 nan 0.000 0.440 236 A N 0.274 123.027 122.820 -0.112 0.000 1.930 236 A HA -0.040 4.280 4.320 0.000 0.000 0.217 236 A C 2.236 179.737 177.584 -0.137 0.000 1.175 236 A CA 1.793 53.752 52.037 -0.128 0.000 0.627 236 A CB -0.798 18.104 19.000 -0.162 0.000 0.815 236 A HN 0.538 nan 8.150 nan 0.000 0.443 237 G N -1.854 106.828 108.800 -0.197 0.000 2.662 237 G HA2 0.410 4.371 3.960 0.000 0.000 0.212 237 G HA3 0.410 4.371 3.960 0.000 0.000 0.212 237 G C 1.123 176.052 174.900 0.048 0.000 1.141 237 G CA 0.675 45.690 45.100 -0.142 0.000 0.797 237 G HN 1.550 nan 8.290 nan 0.000 0.531 238 G N 0.556 109.394 108.800 0.064 0.000 2.601 238 G HA2 -0.322 3.638 3.960 0.000 0.000 0.252 238 G HA3 -0.322 3.638 3.960 0.000 0.000 0.252 238 G C 0.969 175.941 174.900 0.120 0.000 1.294 238 G CA 0.432 45.577 45.100 0.075 0.000 0.912 238 G HN 0.318 nan 8.290 nan 0.000 0.574 239 K N 0.125 120.567 120.400 0.071 0.000 2.001 239 K HA -0.144 4.176 4.320 0.000 0.000 0.214 239 K C 2.463 179.100 176.600 0.062 0.000 1.050 239 K CA 2.069 58.388 56.287 0.054 0.000 0.934 239 K CB -0.373 32.145 32.500 0.030 0.000 0.718 239 K HN 0.634 nan 8.250 nan 0.000 0.443 240 E N -0.371 119.871 120.200 0.069 0.000 2.147 240 E HA -0.235 4.115 4.350 0.000 0.000 0.199 240 E C 1.842 178.505 176.600 0.104 0.000 1.005 240 E CA 1.443 57.885 56.400 0.070 0.000 0.810 240 E CB -0.164 29.576 29.700 0.066 0.000 0.736 240 E HN 0.245 nan 8.360 nan 0.000 0.460 241 F N 0.710 120.659 119.950 -0.001 0.000 2.187 241 F HA -0.074 4.453 4.527 0.000 0.000 0.295 241 F C 2.030 177.839 175.800 0.016 0.000 1.091 241 F CA 0.590 58.596 58.000 0.010 0.000 1.308 241 F CB -0.191 38.809 39.000 -0.000 0.000 1.030 241 F HN -0.030 nan 8.300 nan 0.000 0.487 242 L N 1.613 122.790 121.223 -0.077 0.000 2.083 242 L HA -0.040 4.300 4.340 0.000 0.000 0.209 242 L C 2.417 179.189 176.870 -0.164 0.000 1.083 242 L CA 2.646 57.386 54.840 -0.167 0.000 0.752 242 L CB -1.641 40.404 42.059 -0.024 0.000 0.899 242 L HN 0.309 nan 8.230 nan 0.000 0.433 243 E N -1.465 118.682 120.200 -0.088 0.000 2.058 243 E HA -0.262 4.088 4.350 0.000 0.000 0.194 243 E C 2.244 178.787 176.600 -0.094 0.000 0.997 243 E CA 1.903 58.263 56.400 -0.067 0.000 0.801 243 E CB -1.660 28.025 29.700 -0.026 0.000 0.746 243 E HN 0.572 nan 8.360 nan 0.000 0.450 244 T N -0.412 114.076 114.554 -0.111 0.000 2.746 244 T HA -0.131 4.219 4.350 0.000 0.000 0.267 244 T C 2.102 176.702 174.700 -0.166 0.000 1.039 244 T CA 1.588 63.629 62.100 -0.099 0.000 1.142 244 T CB -0.477 68.364 68.868 -0.046 0.000 0.866 244 T HN 0.264 nan 8.240 nan 0.000 0.444 245 V N 1.325 121.052 119.914 -0.311 0.000 2.261 245 V HA -0.175 3.945 4.120 0.000 0.000 0.246 245 V C 2.545 178.510 176.094 -0.215 0.000 1.047 245 V CA 1.844 63.939 62.300 -0.343 0.000 1.015 245 V CB -0.512 31.032 31.823 -0.464 0.000 0.642 245 V HN 0.483 nan 8.190 nan 0.000 0.446 246 K N 0.108 120.409 120.400 -0.165 0.000 2.044 246 K HA -0.254 4.066 4.320 0.000 0.000 0.210 246 K C 2.442 178.991 176.600 -0.084 0.000 1.049 246 K CA 2.137 58.361 56.287 -0.105 0.000 0.927 246 K CB -0.423 32.031 32.500 -0.078 0.000 0.713 246 K HN 0.676 nan 8.250 nan 0.000 0.443 247 E N 1.232 121.386 120.200 -0.078 0.000 2.110 247 E HA -0.168 4.182 4.350 0.000 0.000 0.193 247 E C 1.822 178.390 176.600 -0.054 0.000 0.988 247 E CA 1.360 57.729 56.400 -0.053 0.000 0.804 247 E CB -0.687 28.990 29.700 -0.037 0.000 0.745 247 E HN 0.187 nan 8.360 nan 0.000 0.458 248 L N 0.297 121.472 121.223 -0.079 0.000 2.093 248 L HA 0.005 4.345 4.340 0.000 0.000 0.208 248 L C 2.504 179.328 176.870 -0.076 0.000 1.085 248 L CA 1.856 56.651 54.840 -0.074 0.000 0.755 248 L CB -0.241 41.753 42.059 -0.110 0.000 0.904 248 L HN 0.245 nan 8.230 nan 0.000 0.435 249 R N -0.237 120.207 120.500 -0.094 0.000 2.081 249 R HA -0.167 4.173 4.340 0.000 0.000 0.235 249 R C 2.437 178.709 176.300 -0.046 0.000 1.131 249 R CA 1.955 58.011 56.100 -0.074 0.000 0.960 249 R CB -0.608 29.646 30.300 -0.077 0.000 0.856 249 R HN 0.414 nan 8.270 nan 0.000 0.436 250 K N 0.535 120.910 120.400 -0.041 0.000 2.044 250 K HA 0.052 4.372 4.320 0.000 0.000 0.204 250 K C 2.352 178.940 176.600 -0.019 0.000 1.049 250 K CA 1.525 57.796 56.287 -0.026 0.000 0.945 250 K CB -1.438 31.047 32.500 -0.024 0.000 0.724 250 K HN 0.390 nan 8.250 nan 0.000 0.440 251 S N 1.217 116.905 115.700 -0.020 0.000 2.368 251 S HA -0.328 4.142 4.470 0.000 0.000 0.226 251 S C 2.289 176.884 174.600 -0.007 0.000 1.044 251 S CA 2.244 60.438 58.200 -0.011 0.000 1.062 251 S CB -0.236 62.959 63.200 -0.009 0.000 0.931 251 S HN 0.726 nan 8.310 nan 0.000 0.440 252 Q N -0.809 118.984 119.800 -0.011 0.000 2.652 252 Q HA 0.279 4.619 4.340 0.000 0.000 0.211 252 Q C 1.478 177.476 176.000 -0.003 0.000 0.858 252 Q CA 0.024 55.826 55.803 -0.003 0.000 0.895 252 Q CB -0.381 28.359 28.738 0.002 0.000 1.194 252 Q HN 0.511 nan 8.270 nan 0.000 0.645 253 G N 3.391 112.183 108.800 -0.013 0.000 2.825 253 G HA2 0.085 4.046 3.960 0.000 0.000 0.241 253 G HA3 0.085 4.046 3.960 0.000 0.000 0.241 253 G C -2.231 172.665 174.900 -0.006 0.000 1.239 253 G CA -0.559 44.534 45.100 -0.011 0.000 0.859 253 G HN 0.052 nan 8.290 nan 0.000 0.598 254 P HA 0.132 nan 4.420 nan 0.000 0.271 254 P C 0.053 177.373 177.300 0.032 0.000 1.216 254 P CA -0.083 63.018 63.100 0.001 0.000 0.771 254 P CB 0.695 32.400 31.700 0.008 0.000 0.864 255 L N 1.204 122.450 121.223 0.037 0.000 2.410 255 L HA 0.212 4.553 4.340 0.000 0.000 0.273 255 L C 1.525 178.549 176.870 0.256 0.000 1.144 255 L CA -0.143 54.763 54.840 0.110 0.000 0.863 255 L CB -0.334 41.789 42.059 0.106 0.000 1.140 255 L HN 0.482 nan 8.230 nan 0.000 0.463 256 E N 3.359 123.663 120.200 0.174 0.000 2.409 256 E HA 0.294 4.644 4.350 0.000 0.000 0.257 256 E C -0.031 176.594 176.600 0.042 0.000 1.150 256 E CA -0.576 55.905 56.400 0.135 0.000 0.942 256 E CB 0.499 30.227 29.700 0.045 0.000 0.979 256 E HN 0.406 nan 8.360 nan 0.000 0.447 257 V N 0.935 120.691 119.914 -0.264 0.000 2.763 257 V HA 0.383 4.503 4.120 0.000 0.000 0.306 257 V C 1.731 177.703 176.094 -0.204 0.000 1.059 257 V CA 1.495 63.447 62.300 -0.580 0.000 1.138 257 V CB 0.101 31.653 31.823 -0.452 0.000 0.940 257 V HN 1.944 nan 8.190 nan 0.000 0.489 258 A N 2.846 125.579 122.820 -0.145 0.000 3.737 258 A HA -0.224 4.096 4.320 0.000 0.000 0.260 258 A C 0.773 178.366 177.584 0.016 0.000 1.021 258 A CA 1.215 53.231 52.037 -0.036 0.000 1.356 258 A CB -1.739 17.241 19.000 -0.034 0.000 1.043 258 A HN 0.880 nan 8.150 nan 0.000 0.877 259 E N 0.148 120.370 120.200 0.038 0.000 2.354 259 E HA 0.558 4.908 4.350 0.000 0.000 0.269 259 E C 0.043 176.694 176.600 0.085 0.000 1.036 259 E CA 0.250 56.686 56.400 0.061 0.000 0.876 259 E CB 0.780 30.521 29.700 0.069 0.000 1.009 259 E HN 1.151 nan 8.360 nan 0.000 0.416 260 A N 2.644 125.503 122.820 0.066 0.000 2.365 260 A HA 0.781 5.101 4.320 0.000 0.000 0.318 260 A C -1.207 176.419 177.584 0.069 0.000 1.091 260 A CA -0.217 51.864 52.037 0.073 0.000 0.763 260 A CB 1.737 20.764 19.000 0.045 0.000 1.248 260 A HN 0.630 nan 8.150 nan 0.000 0.442 261 A N 0.801 123.688 122.820 0.110 0.000 2.475 261 A HA 0.764 5.084 4.320 0.000 0.000 0.301 261 A C -0.478 177.217 177.584 0.186 0.000 1.059 261 A CA -0.109 51.995 52.037 0.110 0.000 0.710 261 A CB 1.407 20.465 19.000 0.096 0.000 1.288 261 A HN 2.213 nan 8.150 nan 0.000 0.408 262 V N -0.199 119.792 119.914 0.127 0.000 2.435 262 V HA 0.826 4.946 4.120 0.000 0.000 0.290 262 V C -0.127 176.118 176.094 0.251 0.000 1.030 262 V CA -0.324 62.057 62.300 0.135 0.000 0.881 262 V CB 1.238 33.014 31.823 -0.078 0.000 0.983 262 V HN 0.733 nan 8.190 nan 0.000 0.445 263 S N 3.665 119.579 115.700 0.357 0.000 2.489 263 S HA 0.441 4.911 4.470 0.000 0.000 0.291 263 S C -0.294 174.559 174.600 0.422 0.000 1.151 263 S CA -0.417 58.005 58.200 0.370 0.000 1.082 263 S CB 1.417 64.901 63.200 0.474 0.000 1.019 263 S HN 0.985 nan 8.310 nan 0.000 0.492 264 Q N 1.833 121.834 119.800 0.336 0.000 2.337 264 Q HA 0.201 4.541 4.340 0.000 0.000 0.270 264 Q C -0.322 175.725 176.000 0.078 0.000 1.002 264 Q CA -0.029 55.831 55.803 0.095 0.000 0.888 264 Q CB 0.438 29.197 28.738 0.035 0.000 1.222 264 Q HN 0.690 nan 8.270 nan 0.000 0.400 265 S N 1.396 117.062 115.700 -0.057 0.000 2.139 265 S HA 0.440 4.910 4.470 0.000 0.000 0.183 265 S C 0.049 174.600 174.600 -0.082 0.000 1.473 265 S CA -0.366 57.843 58.200 0.014 0.000 1.263 265 S CB 0.559 63.740 63.200 -0.031 0.000 1.170 265 S HN 0.772 nan 8.310 nan 0.000 0.430 266 S N 0.660 116.322 115.700 -0.063 0.000 2.558 266 S HA 0.507 4.977 4.470 0.000 0.000 0.288 266 S C 1.460 176.032 174.600 -0.047 0.000 1.318 266 S CA 0.247 58.408 58.200 -0.065 0.000 1.056 266 S CB -0.439 62.736 63.200 -0.040 0.000 0.853 266 S HN 2.062 nan 8.310 nan 0.000 0.505 267 G N 0.551 109.315 108.800 -0.060 0.000 2.234 267 G HA2 -0.155 3.805 3.960 0.000 0.000 0.235 267 G HA3 -0.155 3.805 3.960 0.000 0.000 0.235 267 G C 0.086 174.931 174.900 -0.091 0.000 0.997 267 G CA 0.334 45.398 45.100 -0.061 0.000 0.623 267 G HN 0.901 nan 8.290 nan 0.000 0.514 268 L N -0.302 120.851 121.223 -0.116 0.000 2.322 268 L HA 0.777 5.117 4.340 0.000 0.000 0.269 268 L C 1.877 178.681 176.870 -0.110 0.000 1.012 268 L CA -0.605 54.159 54.840 -0.126 0.000 0.815 268 L CB 1.504 43.461 42.059 -0.170 0.000 1.295 268 L HN 0.107 nan 8.230 nan 0.000 0.438 269 A N 1.511 124.271 122.820 -0.100 0.000 1.877 269 A HA 0.025 4.345 4.320 0.000 0.000 0.216 269 A C 1.312 178.827 177.584 -0.116 0.000 1.186 269 A CA 1.216 53.194 52.037 -0.099 0.000 0.620 269 A CB -0.557 18.385 19.000 -0.097 0.000 0.822 269 A HN 0.791 nan 8.150 nan 0.000 0.443 270 A N -0.238 122.505 122.820 -0.128 0.000 2.565 270 A HA 0.203 4.523 4.320 0.000 0.000 0.237 270 A C 1.117 178.609 177.584 -0.153 0.000 1.053 270 A CA 0.432 52.396 52.037 -0.123 0.000 0.755 270 A CB 0.113 19.041 19.000 -0.119 0.000 0.980 270 A HN 0.506 nan 8.150 nan 0.000 0.506 271 K N 0.666 120.971 120.400 -0.159 0.000 2.103 271 K HA 0.050 4.370 4.320 0.000 0.000 0.204 271 K C -0.701 175.496 176.600 -0.672 0.000 1.052 271 K CA 1.092 57.148 56.287 -0.383 0.000 0.945 271 K CB -0.005 32.322 32.500 -0.288 0.000 0.722 271 K HN 0.671 nan 8.250 nan 0.000 0.443 272 F N -0.801 119.128 119.950 -0.035 0.000 2.613 272 F HA 0.291 4.818 4.527 0.000 0.000 0.310 272 F C -0.462 175.303 175.800 -0.059 0.000 1.085 272 F CA -1.194 56.793 58.000 -0.021 0.000 0.945 272 F CB 1.487 40.475 39.000 -0.019 0.000 1.298 272 F HN -0.449 nan 8.300 nan 0.000 0.455 273 V N 3.377 123.384 119.914 0.156 0.000 2.483 273 V HA 0.456 4.577 4.120 0.000 0.000 0.295 273 V C -0.224 175.803 176.094 -0.112 0.000 1.035 273 V CA -0.672 61.612 62.300 -0.027 0.000 0.896 273 V CB 1.827 33.624 31.823 -0.043 0.000 0.986 273 V HN 0.505 nan 8.190 nan 0.000 0.447 274 I N 4.906 125.376 120.570 -0.167 0.000 2.371 274 I HA 0.364 4.534 4.170 0.000 0.000 0.282 274 I C 0.007 176.050 176.117 -0.125 0.000 1.031 274 I CA -0.465 60.763 61.300 -0.120 0.000 1.180 274 I CB 0.383 38.316 38.000 -0.111 0.000 1.336 274 I HN 0.608 nan 8.210 nan 0.000 0.467 275 H N 4.806 123.942 119.070 0.110 0.000 2.562 275 H HA 0.428 4.984 4.556 0.000 0.000 0.352 275 H C -0.140 175.210 175.328 0.037 0.000 1.125 275 H CA -0.404 55.702 56.048 0.098 0.000 1.379 275 H CB 1.839 31.677 29.762 0.127 0.000 1.464 275 H HN 0.695 nan 8.280 nan 0.000 0.563 276 C N 1.049 120.415 119.300 0.110 0.000 2.880 276 C HA 0.306 4.766 4.460 0.000 0.000 0.320 276 C C -0.227 174.848 174.990 0.140 0.000 1.176 276 C CA -1.078 58.013 59.018 0.120 0.000 1.390 276 C CB 0.561 28.373 27.740 0.119 0.000 1.846 276 C HN 1.040 nan 8.230 nan 0.000 0.478 277 H N 2.663 121.758 119.070 0.042 0.000 2.761 277 H HA 0.588 5.144 4.556 0.000 0.000 0.284 277 H C -0.027 175.331 175.328 0.050 0.000 1.105 277 H CA -0.727 55.344 56.048 0.038 0.000 1.352 277 H CB 0.481 30.263 29.762 0.034 0.000 1.423 277 H HN 0.746 nan 8.280 nan 0.000 0.464 278 I N 4.523 125.267 120.570 0.289 0.000 2.428 278 I HA 0.394 4.564 4.170 0.000 0.000 0.289 278 I C -2.552 173.667 176.117 0.169 0.000 1.019 278 I CA -2.453 58.938 61.300 0.151 0.000 1.351 278 I CB 0.622 38.695 38.000 0.123 0.000 1.412 278 I HN 0.406 nan 8.210 nan 0.000 0.513 279 P HA 0.227 nan 4.420 nan 0.000 0.274 279 P C -1.155 176.333 177.300 0.314 0.000 1.256 279 P CA -0.518 62.670 63.100 0.146 0.000 0.795 279 P CB 0.402 32.185 31.700 0.139 0.000 1.038 280 Q N -0.169 119.767 119.800 0.227 0.000 2.288 280 Q HA 0.119 4.459 4.340 0.000 0.000 0.254 280 Q C -0.306 175.780 176.000 0.143 0.000 0.932 280 Q CA -0.269 55.661 55.803 0.212 0.000 0.902 280 Q CB 0.874 29.684 28.738 0.120 0.000 1.203 280 Q HN 0.536 nan 8.270 nan 0.000 0.415 281 W N 2.322 123.526 121.300 -0.159 0.000 2.257 281 W HA 0.116 4.777 4.660 0.000 0.000 0.337 281 W C 0.665 177.018 176.519 -0.276 0.000 1.321 281 W CA 1.346 58.375 57.345 -0.527 0.000 1.267 281 W CB 0.418 29.573 29.460 -0.509 0.000 1.187 281 W HN 0.962 nan 8.180 nan 0.000 0.565 282 G N 2.851 111.026 108.800 -1.041 0.000 2.175 282 G HA2 -0.305 3.655 3.960 0.000 0.000 0.244 282 G HA3 -0.305 3.655 3.960 0.000 0.000 0.244 282 G C 0.161 174.818 174.900 -0.406 0.000 0.982 282 G CA 0.268 44.910 45.100 -0.764 0.000 0.641 282 G HN 0.890 nan 8.290 nan 0.000 0.527 283 S N -0.513 115.010 115.700 -0.295 0.000 2.661 283 S HA 0.542 5.012 4.470 0.000 0.000 0.265 283 S C -0.100 174.403 174.600 -0.163 0.000 1.225 283 S CA 0.105 58.208 58.200 -0.162 0.000 0.986 283 S CB 1.628 64.782 63.200 -0.077 0.000 1.008 283 S HN 0.395 nan 8.310 nan 0.000 0.565 284 D N 0.852 121.189 120.400 -0.105 0.000 2.371 284 D HA 0.151 4.791 4.640 0.000 0.000 0.256 284 D C -0.229 176.029 176.300 -0.070 0.000 1.193 284 D CA 0.160 54.105 54.000 -0.091 0.000 0.881 284 D CB -0.059 40.702 40.800 -0.065 0.000 1.143 284 D HN 0.547 nan 8.370 nan 0.000 0.473 285 K N 2.497 122.852 120.400 -0.076 0.000 3.096 285 K HA -0.238 4.082 4.320 0.000 0.000 0.266 285 K C 1.261 177.858 176.600 -0.005 0.000 1.043 285 K CA 0.691 56.955 56.287 -0.039 0.000 0.758 285 K CB -2.694 29.792 32.500 -0.024 0.000 1.260 285 K HN 0.682 nan 8.250 nan 0.000 0.481 286 C N -1.795 117.493 119.300 -0.020 0.000 2.440 286 C HA -0.033 4.428 4.460 0.000 0.000 0.278 286 C C 2.132 177.288 174.990 0.276 0.000 1.295 286 C CA 0.703 59.776 59.018 0.092 0.000 1.738 286 C CB -0.318 27.402 27.740 -0.033 0.000 1.987 286 C HN 0.562 nan 8.230 nan 0.000 0.492 287 E N 1.375 121.711 120.200 0.227 0.000 2.077 287 E HA -0.114 4.236 4.350 0.000 0.000 0.193 287 E C 2.647 179.325 176.600 0.129 0.000 0.989 287 E CA 1.927 58.491 56.400 0.272 0.000 0.800 287 E CB -0.246 29.582 29.700 0.213 0.000 0.746 287 E HN 0.899 nan 8.360 nan 0.000 0.452 288 E N 1.308 121.553 120.200 0.074 0.000 2.106 288 E HA -0.206 4.144 4.350 0.000 0.000 0.192 288 E C 1.884 178.500 176.600 0.027 0.000 0.984 288 E CA 1.096 57.518 56.400 0.037 0.000 0.806 288 E CB -0.549 29.162 29.700 0.019 0.000 0.750 288 E HN 0.087 nan 8.360 nan 0.000 0.458 289 Q N -0.771 119.050 119.800 0.036 0.000 2.119 289 Q HA -0.019 4.321 4.340 0.000 0.000 0.201 289 Q C 2.348 178.347 176.000 -0.002 0.000 0.972 289 Q CA 1.254 57.067 55.803 0.016 0.000 0.847 289 Q CB -0.394 28.353 28.738 0.016 0.000 0.903 289 Q HN 0.530 nan 8.270 nan 0.000 0.433 290 L N 1.301 122.521 121.223 -0.005 0.000 2.046 290 L HA -0.127 4.213 4.340 0.000 0.000 0.208 290 L C 2.174 178.984 176.870 -0.099 0.000 1.077 290 L CA 1.888 56.640 54.840 -0.147 0.000 0.747 290 L CB -0.539 41.277 42.059 -0.406 0.000 0.896 290 L HN 0.210 nan 8.230 nan 0.000 0.432 291 E N -0.721 119.450 120.200 -0.049 0.000 2.051 291 E HA -0.236 4.115 4.350 0.000 0.000 0.192 291 E C 1.906 178.499 176.600 -0.011 0.000 0.991 291 E CA 1.322 57.706 56.400 -0.027 0.000 0.799 291 E CB 0.040 29.737 29.700 -0.005 0.000 0.748 291 E HN 0.531 nan 8.360 nan 0.000 0.449 292 E N 0.031 120.228 120.200 -0.004 0.000 2.085 292 E HA -0.155 4.195 4.350 0.000 0.000 0.194 292 E C 2.179 178.782 176.600 0.006 0.000 0.994 292 E CA 1.468 57.869 56.400 0.003 0.000 0.801 292 E CB -0.607 29.094 29.700 0.001 0.000 0.743 292 E HN 0.312 nan 8.360 nan 0.000 0.453 293 T N 2.283 116.838 114.554 0.001 0.000 2.635 293 T HA -0.152 4.198 4.350 0.000 0.000 0.267 293 T C 1.954 176.692 174.700 0.064 0.000 1.040 293 T CA 1.249 63.366 62.100 0.029 0.000 1.156 293 T CB -0.142 68.739 68.868 0.022 0.000 0.863 293 T HN 0.045 nan 8.240 nan 0.000 0.430 294 I N 1.532 122.135 120.570 0.055 0.000 2.226 294 I HA -0.109 4.061 4.170 0.000 0.000 0.245 294 I C 2.268 178.390 176.117 0.008 0.000 1.100 294 I CA 1.365 62.713 61.300 0.080 0.000 1.374 294 I CB -1.113 36.876 38.000 -0.018 0.000 1.057 294 I HN 0.310 nan 8.210 nan 0.000 0.413 295 K N 0.676 121.057 120.400 -0.033 0.000 2.063 295 K HA -0.169 4.151 4.320 0.000 0.000 0.208 295 K C 1.844 178.397 176.600 -0.078 0.000 1.048 295 K CA 1.336 57.576 56.287 -0.078 0.000 0.928 295 K CB -0.213 32.307 32.500 0.034 0.000 0.713 295 K HN 0.313 nan 8.250 nan 0.000 0.442 296 N N 0.831 119.522 118.700 -0.014 0.000 2.223 296 N HA -0.135 4.605 4.740 0.000 0.000 0.185 296 N C 1.806 177.302 175.510 -0.023 0.000 1.016 296 N CA 0.980 54.026 53.050 -0.006 0.000 0.863 296 N CB -0.611 37.885 38.487 0.016 0.000 0.983 296 N HN 0.208 nan 8.380 nan 0.000 0.429 297 C N 0.747 120.045 119.300 -0.002 0.000 2.429 297 C HA 0.013 4.473 4.460 0.000 0.000 0.277 297 C C 2.763 177.699 174.990 -0.090 0.000 1.262 297 C CA 0.228 59.236 59.018 -0.016 0.000 1.733 297 C CB -1.175 26.617 27.740 0.086 0.000 2.010 297 C HN 0.404 nan 8.230 nan 0.000 0.483 298 L N 0.313 121.436 121.223 -0.166 0.000 2.027 298 L HA -0.131 4.209 4.340 0.000 0.000 0.206 298 L C 2.683 179.418 176.870 -0.225 0.000 1.074 298 L CA 1.421 56.064 54.840 -0.329 0.000 0.745 298 L CB -0.959 40.564 42.059 -0.894 0.000 0.898 298 L HN 0.247 nan 8.230 nan 0.000 0.433 299 S N 0.108 115.711 115.700 -0.162 0.000 2.365 299 S HA -0.253 4.217 4.470 0.000 0.000 0.225 299 S C 2.197 176.779 174.600 -0.029 0.000 1.039 299 S CA 1.518 59.717 58.200 -0.002 0.000 1.033 299 S CB -0.369 62.846 63.200 0.026 0.000 0.887 299 S HN 0.515 nan 8.310 nan 0.000 0.447 300 A N 1.128 123.914 122.820 -0.057 0.000 1.930 300 A HA 0.149 4.469 4.320 0.000 0.000 0.217 300 A C 2.308 179.825 177.584 -0.113 0.000 1.175 300 A CA 1.677 53.666 52.037 -0.080 0.000 0.627 300 A CB -0.936 18.020 19.000 -0.074 0.000 0.815 300 A HN 0.524 nan 8.150 nan 0.000 0.443 301 A N -0.067 122.696 122.820 -0.096 0.000 1.873 301 A HA -0.142 4.178 4.320 0.000 0.000 0.215 301 A C 1.901 179.459 177.584 -0.043 0.000 1.186 301 A CA 1.642 53.630 52.037 -0.082 0.000 0.616 301 A CB -0.517 18.444 19.000 -0.066 0.000 0.823 301 A HN 0.592 nan 8.150 nan 0.000 0.442 302 E N -0.014 120.183 120.200 -0.004 0.000 2.110 302 E HA -0.169 4.181 4.350 0.000 0.000 0.193 302 E C 1.403 178.005 176.600 0.003 0.000 0.988 302 E CA 1.082 57.503 56.400 0.035 0.000 0.804 302 E CB -0.153 29.604 29.700 0.095 0.000 0.745 302 E HN 0.501 nan 8.360 nan 0.000 0.458 303 D N 0.606 120.991 120.400 -0.026 0.000 2.149 303 D HA -0.128 4.512 4.640 0.000 0.000 0.198 303 D C 1.297 177.552 176.300 -0.075 0.000 0.990 303 D CA 0.989 54.962 54.000 -0.044 0.000 0.839 303 D CB 0.047 40.813 40.800 -0.056 0.000 0.948 303 D HN -0.014 nan 8.370 nan 0.000 0.460 304 K N 0.662 120.984 120.400 -0.130 0.000 2.476 304 K HA 0.082 4.403 4.320 0.000 0.000 0.196 304 K C 0.193 176.775 176.600 -0.031 0.000 1.025 304 K CA -0.146 56.047 56.287 -0.157 0.000 1.138 304 K CB 0.248 32.483 32.500 -0.442 0.000 0.860 304 K HN 0.168 nan 8.250 nan 0.000 0.515 305 K N 0.993 121.390 120.400 -0.006 0.000 3.077 305 K HA -0.175 4.145 4.320 0.000 0.000 0.264 305 K C -0.348 176.280 176.600 0.048 0.000 1.008 305 K CA 0.313 56.617 56.287 0.029 0.000 0.740 305 K CB -1.771 30.749 32.500 0.033 0.000 1.273 305 K HN 0.197 nan 8.250 nan 0.000 0.477 306 L N 0.574 121.825 121.223 0.046 0.000 2.417 306 L HA 0.116 4.456 4.340 0.000 0.000 0.268 306 L C 1.631 178.535 176.870 0.056 0.000 1.158 306 L CA -0.105 54.773 54.840 0.063 0.000 0.819 306 L CB 0.633 42.728 42.059 0.060 0.000 1.112 306 L HN 0.131 nan 8.230 nan 0.000 0.458 307 K N 0.704 121.135 120.400 0.051 0.000 2.356 307 K HA 0.064 4.384 4.320 0.000 0.000 0.195 307 K C 0.179 176.806 176.600 0.044 0.000 1.037 307 K CA 0.271 56.584 56.287 0.042 0.000 1.014 307 K CB 0.437 32.956 32.500 0.032 0.000 0.815 307 K HN 0.739 nan 8.250 nan 0.000 0.507 308 S N -0.717 115.013 115.700 0.051 0.000 2.537 308 S HA 0.519 4.989 4.470 0.000 0.000 0.270 308 S C -1.180 173.443 174.600 0.038 0.000 1.142 308 S CA -0.916 57.323 58.200 0.065 0.000 0.870 308 S CB 2.276 65.554 63.200 0.131 0.000 1.112 308 S HN -0.122 nan 8.310 nan 0.000 0.466 309 V N 0.823 120.751 119.914 0.025 0.000 2.971 309 V HA 0.893 5.014 4.120 0.000 0.000 0.309 309 V C -0.764 175.276 176.094 -0.088 0.000 1.130 309 V CA -0.199 62.051 62.300 -0.083 0.000 0.964 309 V CB 1.974 33.699 31.823 -0.163 0.000 1.029 309 V HN 1.641 nan 8.190 nan 0.000 0.427 310 A N 5.256 127.952 122.820 -0.207 0.000 2.330 310 A HA 0.891 5.211 4.320 0.000 0.000 0.327 310 A C -1.315 176.024 177.584 -0.408 0.000 1.155 310 A CA -0.375 51.546 52.037 -0.193 0.000 0.803 310 A CB 0.901 19.806 19.000 -0.158 0.000 1.208 310 A HN 0.704 nan 8.150 nan 0.000 0.477 311 F N 3.866 123.650 119.950 -0.278 0.000 2.402 311 F HA 0.471 4.998 4.527 0.000 0.000 0.355 311 F C -1.814 173.837 175.800 -0.249 0.000 1.123 311 F CA -1.740 56.099 58.000 -0.268 0.000 1.021 311 F CB 2.168 40.987 39.000 -0.301 0.000 1.160 311 F HN 0.405 nan 8.300 nan 0.000 0.451 312 P HA 0.314 nan 4.420 nan 0.000 0.293 312 P C -2.767 174.391 177.300 -0.235 0.000 1.304 312 P CA -2.104 60.906 63.100 -0.150 0.000 0.767 312 P CB 0.178 31.848 31.700 -0.051 0.000 1.247 313 P HA 0.173 nan 4.420 nan 0.000 0.271 313 P C -0.271 176.975 177.300 -0.090 0.000 1.220 313 P CA 0.286 63.287 63.100 -0.165 0.000 0.768 313 P CB -0.166 31.467 31.700 -0.111 0.000 0.848 314 F N 3.898 123.914 119.950 0.109 0.000 2.586 314 F HA 0.084 4.611 4.527 0.000 0.000 0.344 314 F C -0.990 174.870 175.800 0.101 0.000 1.188 314 F CA -1.018 57.038 58.000 0.093 0.000 1.359 314 F CB -0.842 38.185 39.000 0.045 0.000 1.129 314 F HN 0.295 nan 8.300 nan 0.000 0.609 315 P HA 0.147 nan 4.420 nan 0.000 0.271 315 P C -1.154 176.266 177.300 0.199 0.000 1.233 315 P CA -0.263 62.974 63.100 0.229 0.000 0.789 315 P CB 0.699 32.525 31.700 0.209 0.000 0.951 316 S N -0.731 115.061 115.700 0.153 0.000 2.542 316 S HA 0.829 5.299 4.470 0.000 0.000 0.293 316 S C 0.034 174.695 174.600 0.101 0.000 1.089 316 S CA 0.222 58.491 58.200 0.115 0.000 0.961 316 S CB 1.812 65.072 63.200 0.099 0.000 1.062 316 S HN 0.912 nan 8.310 nan 0.000 0.483 317 G N 1.932 110.781 108.800 0.081 0.000 2.247 317 G HA2 -0.025 3.935 3.960 0.000 0.000 0.229 317 G HA3 -0.025 3.935 3.960 0.000 0.000 0.229 317 G C 0.183 175.129 174.900 0.077 0.000 1.345 317 G CA -0.527 44.617 45.100 0.074 0.000 1.100 317 G HN 0.563 nan 8.290 nan 0.000 0.473 318 R N 0.135 120.682 120.500 0.079 0.000 2.103 318 R HA -0.046 4.294 4.340 0.000 0.000 0.234 318 R C 1.014 177.377 176.300 0.105 0.000 1.132 318 R CA 1.600 57.748 56.100 0.079 0.000 0.925 318 R CB -0.341 30.000 30.300 0.069 0.000 0.842 318 R HN 0.383 nan 8.270 nan 0.000 0.430 319 N N 0.121 118.894 118.700 0.122 0.000 2.380 319 N HA 0.135 4.875 4.740 0.000 0.000 0.255 319 N C -0.769 174.873 175.510 0.220 0.000 1.158 319 N CA 0.008 53.152 53.050 0.158 0.000 0.878 319 N CB 0.555 39.119 38.487 0.129 0.000 1.138 319 N HN 0.121 nan 8.380 nan 0.000 0.509 320 C N 0.251 119.661 119.300 0.183 0.000 2.397 320 C HA 0.478 4.938 4.460 0.000 0.000 0.343 320 C C 0.710 175.707 174.990 0.012 0.000 1.188 320 C CA -0.970 58.163 59.018 0.191 0.000 1.992 320 C CB 0.103 27.933 27.740 0.151 0.000 2.358 320 C HN 0.267 nan 8.230 nan 0.000 0.518 321 F N 2.735 122.572 119.950 -0.188 0.000 2.578 321 F HA 0.217 4.744 4.527 0.000 0.000 0.376 321 F C -1.452 173.970 175.800 -0.630 0.000 1.085 321 F CA -0.933 56.706 58.000 -0.601 0.000 1.260 321 F CB 0.197 38.954 39.000 -0.404 0.000 1.095 321 F HN 0.378 nan 8.300 nan 0.000 0.573 322 P HA -0.013 nan 4.420 nan 0.000 0.264 322 P C 0.139 177.292 177.300 -0.245 0.000 1.183 322 P CA 0.061 62.895 63.100 -0.444 0.000 0.763 322 P CB 0.614 32.018 31.700 -0.494 0.000 0.807 323 K N 1.971 122.294 120.400 -0.129 0.000 2.074 323 K HA -0.302 4.018 4.320 0.000 0.000 0.209 323 K C 1.962 178.479 176.600 -0.139 0.000 1.048 323 K CA 1.809 58.052 56.287 -0.073 0.000 0.926 323 K CB -0.196 32.283 32.500 -0.035 0.000 0.713 323 K HN 0.449 nan 8.250 nan 0.000 0.444 324 Q N 1.007 120.720 119.800 -0.146 0.000 2.029 324 Q HA -0.183 4.157 4.340 0.000 0.000 0.209 324 Q C 1.785 177.689 176.000 -0.160 0.000 0.999 324 Q CA 2.777 58.488 55.803 -0.153 0.000 0.857 324 Q CB -0.830 27.840 28.738 -0.113 0.000 0.926 324 Q HN 0.260 nan 8.270 nan 0.000 0.415 325 T N 0.471 114.937 114.554 -0.147 0.000 2.821 325 T HA 0.008 4.358 4.350 0.000 0.000 0.267 325 T C 1.775 176.436 174.700 -0.065 0.000 1.046 325 T CA 1.295 63.350 62.100 -0.076 0.000 1.139 325 T CB -0.632 68.183 68.868 -0.089 0.000 0.871 325 T HN 0.493 nan 8.240 nan 0.000 0.454 326 A N 1.588 124.339 122.820 -0.116 0.000 1.873 326 A HA 0.213 4.533 4.320 0.000 0.000 0.215 326 A C 2.669 180.163 177.584 -0.151 0.000 1.186 326 A CA 1.712 53.621 52.037 -0.213 0.000 0.616 326 A CB -1.154 17.751 19.000 -0.159 0.000 0.823 326 A HN 0.492 nan 8.150 nan 0.000 0.442 327 A N -0.889 121.759 122.820 -0.285 0.000 1.877 327 A HA -0.241 4.080 4.320 0.000 0.000 0.216 327 A C 2.208 179.590 177.584 -0.337 0.000 1.186 327 A CA 1.912 53.576 52.037 -0.622 0.000 0.620 327 A CB -0.644 17.721 19.000 -1.060 0.000 0.822 327 A HN 0.646 nan 8.150 nan 0.000 0.443 328 Q N -0.568 119.097 119.800 -0.225 0.000 2.020 328 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 328 Q C 2.067 178.021 176.000 -0.077 0.000 0.982 328 Q CA 2.047 57.772 55.803 -0.129 0.000 0.838 328 Q CB -0.212 28.475 28.738 -0.084 0.000 0.899 328 Q HN 0.416 nan 8.270 nan 0.000 0.423 329 V N 0.188 120.064 119.914 -0.064 0.000 2.407 329 V HA -0.251 3.869 4.120 0.000 0.000 0.248 329 V C 2.209 178.273 176.094 -0.050 0.000 1.055 329 V CA 2.120 64.394 62.300 -0.043 0.000 1.049 329 V CB -0.728 31.070 31.823 -0.041 0.000 0.662 329 V HN 0.482 nan 8.190 nan 0.000 0.455 330 T N 0.305 114.830 114.554 -0.049 0.000 2.737 330 T HA -0.107 4.243 4.350 0.000 0.000 0.265 330 T C 1.914 176.626 174.700 0.019 0.000 1.038 330 T CA 1.420 63.522 62.100 0.003 0.000 1.144 330 T CB -0.280 68.681 68.868 0.156 0.000 0.866 330 T HN 0.274 nan 8.240 nan 0.000 0.434 331 L N 0.782 122.014 121.223 0.015 0.000 2.042 331 L HA -0.119 4.221 4.340 0.000 0.000 0.210 331 L C 2.846 179.741 176.870 0.042 0.000 1.076 331 L CA 1.315 56.177 54.840 0.036 0.000 0.749 331 L CB -0.463 41.579 42.059 -0.028 0.000 0.893 331 L HN 0.187 nan 8.230 nan 0.000 0.432 332 K N 0.378 120.786 120.400 0.013 0.000 2.097 332 K HA -0.155 4.165 4.320 0.000 0.000 0.205 332 K C 2.061 178.676 176.600 0.025 0.000 1.050 332 K CA 1.331 57.630 56.287 0.019 0.000 0.938 332 K CB 0.031 32.534 32.500 0.005 0.000 0.718 332 K HN 0.267 nan 8.250 nan 0.000 0.442 333 A N 1.367 124.192 122.820 0.010 0.000 1.898 333 A HA -0.122 4.198 4.320 0.000 0.000 0.216 333 A C 2.167 179.755 177.584 0.008 0.000 1.181 333 A CA 1.257 53.296 52.037 0.003 0.000 0.620 333 A CB -0.471 18.514 19.000 -0.024 0.000 0.819 333 A HN 0.285 nan 8.150 nan 0.000 0.442 334 I N 0.761 121.338 120.570 0.011 0.000 2.142 334 I HA -0.296 3.874 4.170 0.000 0.000 0.240 334 I C 2.996 179.169 176.117 0.094 0.000 1.078 334 I CA 1.760 63.066 61.300 0.009 0.000 1.343 334 I CB -0.310 37.771 38.000 0.135 0.000 1.046 334 I HN 0.508 nan 8.210 nan 0.000 0.405 335 S N 1.410 117.215 115.700 0.174 0.000 2.351 335 S HA -0.231 4.239 4.470 0.000 0.000 0.220 335 S C 2.324 177.009 174.600 0.142 0.000 1.035 335 S CA 0.985 59.313 58.200 0.214 0.000 1.031 335 S CB -1.124 62.163 63.200 0.145 0.000 0.928 335 S HN 0.415 nan 8.310 nan 0.000 0.433 336 A N 2.064 124.932 122.820 0.080 0.000 1.958 336 A HA -0.272 4.048 4.320 0.000 0.000 0.221 336 A C 2.116 179.714 177.584 0.024 0.000 1.178 336 A CA 2.434 54.499 52.037 0.047 0.000 0.642 336 A CB -1.570 17.450 19.000 0.033 0.000 0.816 336 A HN 0.854 nan 8.150 nan 0.000 0.453 337 H N -1.752 117.260 119.070 -0.098 0.000 2.321 337 H HA -0.126 4.430 4.556 0.000 0.000 0.300 337 H C 1.548 176.772 175.328 -0.173 0.000 1.087 337 H CA 2.204 58.133 56.048 -0.198 0.000 1.319 337 H CB -0.313 29.224 29.762 -0.375 0.000 1.379 337 H HN 0.443 nan 8.280 nan 0.000 0.501 338 F N 0.673 120.634 119.950 0.019 0.000 2.325 338 F HA -0.081 4.446 4.527 0.000 0.000 0.299 338 F C 2.104 177.858 175.800 -0.077 0.000 1.090 338 F CA 0.983 58.962 58.000 -0.036 0.000 1.392 338 F CB -0.277 38.758 39.000 0.057 0.000 1.053 338 F HN 0.252 nan 8.300 nan 0.000 0.521 339 D N 0.266 120.722 120.400 0.093 0.000 2.097 339 D HA -0.149 4.491 4.640 0.000 0.000 0.195 339 D C 1.581 177.870 176.300 -0.019 0.000 0.989 339 D CA 1.564 55.587 54.000 0.037 0.000 0.827 339 D CB -0.323 40.495 40.800 0.030 0.000 0.966 339 D HN 0.263 nan 8.370 nan 0.000 0.456 340 D N -0.318 120.034 120.400 -0.080 0.000 2.348 340 D HA 0.020 4.660 4.640 0.000 0.000 0.211 340 D C 0.555 176.774 176.300 -0.135 0.000 0.998 340 D CA 0.217 54.161 54.000 -0.094 0.000 0.873 340 D CB 0.160 40.906 40.800 -0.090 0.000 0.925 340 D HN -0.078 nan 8.370 nan 0.000 0.524 341 S N -0.153 115.419 115.700 -0.213 0.000 2.554 341 S HA 0.360 4.830 4.470 0.000 0.000 0.278 341 S C -0.102 174.460 174.600 -0.063 0.000 1.242 341 S CA -0.438 57.637 58.200 -0.208 0.000 1.051 341 S CB 0.932 63.875 63.200 -0.428 0.000 0.986 341 S HN -0.149 nan 8.310 nan 0.000 0.502 342 S N 3.066 118.747 115.700 -0.032 0.000 2.420 342 S HA 0.602 5.072 4.470 0.000 0.000 0.313 342 S C 0.235 174.847 174.600 0.020 0.000 1.079 342 S CA 0.127 58.326 58.200 -0.002 0.000 1.104 342 S CB 0.965 64.162 63.200 -0.004 0.000 0.969 342 S HN 1.486 nan 8.310 nan 0.000 0.471 343 A N 2.733 125.571 122.820 0.030 0.000 2.800 343 A HA -0.139 4.181 4.320 0.000 0.000 0.292 343 A C 0.682 178.303 177.584 0.062 0.000 1.474 343 A CA 0.563 52.622 52.037 0.037 0.000 0.744 343 A CB -2.114 16.902 19.000 0.025 0.000 1.044 343 A HN 0.770 nan 8.150 nan 0.000 0.489 344 S N 0.084 115.845 115.700 0.102 0.000 2.552 344 S HA 0.330 4.800 4.470 0.000 0.000 0.289 344 S C 1.676 176.344 174.600 0.113 0.000 1.304 344 S CA 0.518 58.816 58.200 0.164 0.000 1.063 344 S CB 0.372 63.776 63.200 0.340 0.000 0.848 344 S HN 1.854 nan 8.310 nan 0.000 0.499 345 S N 4.718 120.481 115.700 0.106 0.000 2.522 345 S HA 0.133 4.603 4.470 0.000 0.000 0.227 345 S C 0.559 175.206 174.600 0.078 0.000 0.986 345 S CA -0.001 58.243 58.200 0.073 0.000 0.929 345 S CB -0.393 62.844 63.200 0.062 0.000 0.769 345 S HN 0.638 nan 8.310 nan 0.000 0.529 346 L N 2.112 123.419 121.223 0.141 0.000 2.361 346 L HA 0.288 4.628 4.340 0.000 0.000 0.278 346 L C 1.189 178.067 176.870 0.014 0.000 1.113 346 L CA -0.356 54.568 54.840 0.139 0.000 0.849 346 L CB 0.763 43.018 42.059 0.326 0.000 1.155 346 L HN 0.116 nan 8.230 nan 0.000 0.452 347 K N 1.522 121.901 120.400 -0.034 0.000 2.399 347 K HA 0.267 4.587 4.320 0.000 0.000 0.196 347 K C -0.074 176.441 176.600 -0.143 0.000 1.117 347 K CA 0.245 56.468 56.287 -0.107 0.000 0.965 347 K CB 0.638 33.100 32.500 -0.064 0.000 0.983 347 K HN 0.494 nan 8.250 nan 0.000 0.531 348 N N 0.959 119.587 118.700 -0.121 0.000 2.410 348 N HA 0.240 4.981 4.740 0.000 0.000 0.287 348 N C -1.404 173.937 175.510 -0.281 0.000 1.044 348 N CA -0.265 52.632 53.050 -0.255 0.000 0.881 348 N CB 3.044 41.381 38.487 -0.249 0.000 1.405 348 N HN -0.285 nan 8.380 nan 0.000 0.490 349 V N 3.471 123.166 119.914 -0.364 0.000 2.444 349 V HA 0.431 4.551 4.120 0.000 0.000 0.294 349 V C -0.939 174.840 176.094 -0.524 0.000 1.022 349 V CA -0.632 61.500 62.300 -0.281 0.000 0.850 349 V CB 0.593 32.376 31.823 -0.067 0.000 0.992 349 V HN 0.480 nan 8.190 nan 0.000 0.426 350 Y N 3.843 123.984 120.300 -0.265 0.000 2.387 350 Y HA 0.674 5.224 4.550 0.000 0.000 0.330 350 Y C -0.322 175.274 175.900 -0.506 0.000 1.133 350 Y CA -0.876 57.066 58.100 -0.263 0.000 1.152 350 Y CB 1.545 39.909 38.460 -0.160 0.000 1.215 350 Y HN 0.518 nan 8.280 nan 0.000 0.466 351 F N 3.063 123.048 119.950 0.058 0.000 2.403 351 F HA 0.424 4.951 4.527 0.000 0.000 0.355 351 F C -0.611 175.103 175.800 -0.145 0.000 1.119 351 F CA -0.772 57.143 58.000 -0.140 0.000 1.007 351 F CB 0.746 39.460 39.000 -0.477 0.000 1.194 351 F HN 0.154 nan 8.300 nan 0.000 0.443 352 L N 5.564 126.768 121.223 -0.033 0.000 2.315 352 L HA 0.453 4.793 4.340 0.000 0.000 0.283 352 L C -0.519 176.134 176.870 -0.361 0.000 1.089 352 L CA -0.175 54.600 54.840 -0.107 0.000 0.833 352 L CB 0.453 42.462 42.059 -0.084 0.000 1.170 352 L HN 0.552 nan 8.230 nan 0.000 0.442 353 L N 2.784 123.830 121.223 -0.296 0.000 2.381 353 L HA 0.442 4.782 4.340 0.000 0.000 0.268 353 L C -0.247 176.533 176.870 -0.151 0.000 0.997 353 L CA -0.433 54.210 54.840 -0.328 0.000 0.818 353 L CB 2.202 44.192 42.059 -0.116 0.000 1.310 353 L HN 0.396 nan 8.230 nan 0.000 0.416 354 F N -1.013 118.968 119.950 0.052 0.000 2.619 354 F HA 0.133 4.660 4.527 0.000 0.000 0.281 354 F C 0.906 176.726 175.800 0.035 0.000 1.065 354 F CA -0.558 57.464 58.000 0.036 0.000 1.304 354 F CB 0.177 39.198 39.000 0.035 0.000 1.059 354 F HN 0.449 nan 8.300 nan 0.000 0.648 355 D N -0.882 119.643 120.400 0.209 0.000 2.272 355 D HA 0.184 4.824 4.640 0.000 0.000 0.247 355 D C 0.738 177.095 176.300 0.095 0.000 0.990 355 D CA -0.183 53.899 54.000 0.137 0.000 0.931 355 D CB 1.965 42.840 40.800 0.124 0.000 1.195 355 D HN -0.161 nan 8.370 nan 0.000 0.477 356 S N 0.560 116.304 115.700 0.074 0.000 2.353 356 S HA -0.222 4.248 4.470 0.000 0.000 0.222 356 S C 1.538 176.170 174.600 0.054 0.000 1.035 356 S CA 1.416 59.650 58.200 0.058 0.000 1.025 356 S CB -0.312 62.915 63.200 0.045 0.000 0.902 356 S HN 0.719 nan 8.310 nan 0.000 0.440 357 E N 0.746 120.977 120.200 0.051 0.000 2.085 357 E HA -0.153 4.197 4.350 0.000 0.000 0.194 357 E C 2.008 178.641 176.600 0.054 0.000 0.994 357 E CA 1.376 57.802 56.400 0.043 0.000 0.801 357 E CB -0.072 29.650 29.700 0.037 0.000 0.743 357 E HN 0.409 nan 8.360 nan 0.000 0.453 358 S N 0.494 116.239 115.700 0.076 0.000 2.355 358 S HA -0.110 4.360 4.470 0.000 0.000 0.222 358 S C 1.995 176.682 174.600 0.144 0.000 1.031 358 S CA 0.967 59.234 58.200 0.111 0.000 0.993 358 S CB -0.205 63.065 63.200 0.117 0.000 0.859 358 S HN 0.283 nan 8.310 nan 0.000 0.453 359 I N 1.653 122.284 120.570 0.101 0.000 2.208 359 I HA -0.182 3.988 4.170 0.000 0.000 0.245 359 I C 2.667 178.836 176.117 0.087 0.000 1.097 359 I CA 1.263 62.617 61.300 0.090 0.000 1.363 359 I CB -0.819 37.219 38.000 0.063 0.000 1.051 359 I HN 0.379 nan 8.210 nan 0.000 0.413 360 G N 1.059 109.897 108.800 0.062 0.000 2.402 360 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 360 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 360 G C 1.634 176.551 174.900 0.028 0.000 1.162 360 G CA 0.332 45.456 45.100 0.040 0.000 0.777 360 G HN 0.197 nan 8.290 nan 0.000 0.539 361 I N -0.346 120.236 120.570 0.021 0.000 2.179 361 I HA -0.137 4.033 4.170 0.000 0.000 0.242 361 I C 2.448 178.519 176.117 -0.076 0.000 1.088 361 I CA 1.181 62.455 61.300 -0.043 0.000 1.357 361 I CB -0.840 37.112 38.000 -0.080 0.000 1.051 361 I HN 0.144 nan 8.210 nan 0.000 0.409 362 Y N 0.750 121.002 120.300 -0.079 0.000 2.242 362 Y HA -0.160 4.390 4.550 0.000 0.000 0.291 362 Y C 2.640 178.467 175.900 -0.121 0.000 1.137 362 Y CA 1.159 59.177 58.100 -0.138 0.000 1.181 362 Y CB -0.479 37.874 38.460 -0.178 0.000 0.989 362 Y HN -0.134 nan 8.280 nan 0.000 0.527 363 V N -0.200 119.762 119.914 0.080 0.000 2.295 363 V HA -0.347 3.773 4.120 0.000 0.000 0.246 363 V C 2.113 178.209 176.094 0.004 0.000 1.049 363 V CA 2.053 64.373 62.300 0.034 0.000 1.024 363 V CB -0.590 31.253 31.823 0.033 0.000 0.648 363 V HN 0.422 nan 8.190 nan 0.000 0.447 364 Q N -0.673 119.121 119.800 -0.011 0.000 2.061 364 Q HA -0.230 4.111 4.340 0.000 0.000 0.204 364 Q C 2.397 178.371 176.000 -0.043 0.000 0.984 364 Q CA 1.739 57.526 55.803 -0.027 0.000 0.846 364 Q CB -0.179 28.538 28.738 -0.035 0.000 0.902 364 Q HN 0.566 nan 8.270 nan 0.000 0.421 365 E N 0.270 120.424 120.200 -0.076 0.000 2.106 365 E HA -0.145 4.205 4.350 0.000 0.000 0.192 365 E C 1.811 178.374 176.600 -0.062 0.000 0.984 365 E CA 0.860 57.203 56.400 -0.095 0.000 0.806 365 E CB -0.175 29.413 29.700 -0.186 0.000 0.750 365 E HN 0.376 nan 8.360 nan 0.000 0.458 366 M N 0.177 119.751 119.600 -0.043 0.000 2.296 366 M HA -0.094 4.386 4.480 0.000 0.000 0.265 366 M C 1.980 178.275 176.300 -0.009 0.000 1.064 366 M CA 1.234 56.521 55.300 -0.021 0.000 1.109 366 M CB 0.043 32.638 32.600 -0.009 0.000 1.396 366 M HN 0.071 nan 8.290 nan 0.000 0.430 367 A N 0.238 123.052 122.820 -0.011 0.000 2.015 367 A HA -0.055 4.265 4.320 0.000 0.000 0.219 367 A C 0.915 178.495 177.584 -0.006 0.000 1.163 367 A CA 0.884 52.918 52.037 -0.005 0.000 0.646 367 A CB -0.327 18.671 19.000 -0.005 0.000 0.806 367 A HN 0.407 nan 8.150 nan 0.000 0.448 368 K N -0.996 119.397 120.400 -0.013 0.000 2.237 368 K HA 0.585 4.906 4.320 0.000 0.000 0.270 368 K C -0.225 176.373 176.600 -0.004 0.000 1.015 368 K CA 0.535 56.816 56.287 -0.010 0.000 0.949 368 K CB 0.754 33.243 32.500 -0.018 0.000 0.976 368 K HN 0.689 nan 8.250 nan 0.000 0.472 369 L N 0.000 121.223 121.223 0.000 0.000 2.949 369 L HA 0.000 4.340 4.340 0.000 0.000 0.249 369 L CA 0.000 54.844 54.840 0.007 0.000 0.813 369 L CB 0.000 42.067 42.059 0.013 0.000 0.961 369 L HN 0.000 nan 8.230 nan 0.000 0.502