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 3d26_1_A DATA FIRST_RESID 230 DATA SEQUENCE PFTLPNLPLS SLSNSRAPLP ISSMGISPDN VQSVQFQNGR CTLDGRLVGT DATA SEQUENCE TPVSLSHVAK IRGTSNGTVI NLTELDGTPF HPFEGPAPIG FPDLGGCDWH DATA SEQUENCE INMTQFGHSS QTQYDVDTTP DTFVPHLGSI QANGIGSGNY VGVLSWISPP DATA SEQUENCE SHPSGSQVDL WKIPNYGSXI XXATHLAPSV YPPGFGEVLV FFMSKMPGPG DATA SEQUENCE AYNLPCLLPQ EYISHLASEQ APTVGEAALL HYVDPDTGRN LGEFKAYPDG DATA SEQUENCE FLTCVPNGAS SGPQQLPING VFVFVSWVSR FYQLKPV 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 230 P HA 0.000 nan 4.420 nan 0.000 0.216 230 P C 0.000 177.303 177.300 0.005 0.000 1.155 230 P CA 0.000 63.142 63.100 0.071 0.000 0.800 230 P CB 0.000 31.792 31.700 0.153 0.000 0.726 231 F N 1.628 121.397 119.950 -0.302 0.000 2.389 231 F HA 0.609 5.136 4.527 0.000 0.000 0.337 231 F C -0.288 175.224 175.800 -0.481 0.000 1.112 231 F CA 0.768 58.502 58.000 -0.443 0.000 1.192 231 F CB 1.238 39.760 39.000 -0.797 0.000 1.185 231 F HN 0.165 nan 8.300 nan 0.000 0.552 232 T N 5.960 119.825 114.554 -1.148 0.000 2.900 232 T HA 0.577 4.927 4.350 0.000 0.000 0.303 232 T C -1.176 172.990 174.700 -0.890 0.000 1.142 232 T CA -0.647 61.030 62.100 -0.704 0.000 1.007 232 T CB 1.628 70.359 68.868 -0.229 0.000 1.156 232 T HN 0.531 nan 8.240 nan 0.000 0.490 233 L N 2.145 122.957 121.223 -0.686 0.000 2.341 233 L HA 0.540 4.880 4.340 0.000 0.000 0.267 233 L C -2.380 173.912 176.870 -0.962 0.000 1.009 233 L CA -2.709 51.591 54.840 -0.899 0.000 0.819 233 L CB 2.386 44.141 42.059 -0.506 0.000 1.323 233 L HN 0.391 nan 8.230 nan 0.000 0.425 234 P HA -0.037 nan 4.420 nan 0.000 0.262 234 P C -0.782 176.336 177.300 -0.304 0.000 1.182 234 P CA 0.120 62.819 63.100 -0.668 0.000 0.761 234 P CB 0.281 31.672 31.700 -0.515 0.000 0.795 235 N N 3.939 122.543 118.700 -0.159 0.000 3.331 235 N HA 0.155 4.896 4.740 0.000 0.000 0.303 235 N C -1.164 174.324 175.510 -0.036 0.000 1.326 235 N CA 0.104 53.108 53.050 -0.076 0.000 1.207 235 N CB -0.851 37.605 38.487 -0.053 0.000 1.477 235 N HN 0.273 nan 8.380 nan 0.000 0.541 236 L N 0.512 121.728 121.223 -0.011 0.000 2.388 236 L HA 0.624 4.964 4.340 0.000 0.000 0.264 236 L C -2.304 174.601 176.870 0.059 0.000 0.998 236 L CA -2.364 52.491 54.840 0.025 0.000 0.817 236 L CB 2.280 44.363 42.059 0.041 0.000 1.338 236 L HN 0.081 nan 8.230 nan 0.000 0.414 237 P HA 0.098 nan 4.420 nan 0.000 0.271 237 P C 0.443 177.796 177.300 0.088 0.000 1.216 237 P CA -0.430 62.694 63.100 0.039 0.000 0.771 237 P CB 0.795 32.505 31.700 0.016 0.000 0.864 238 L N 3.164 124.463 121.223 0.126 0.000 2.012 238 L HA -0.225 4.115 4.340 0.000 0.000 0.210 238 L C 2.181 179.118 176.870 0.111 0.000 1.073 238 L CA 2.403 57.335 54.840 0.154 0.000 0.748 238 L CB -1.605 40.594 42.059 0.234 0.000 0.891 238 L HN 0.409 nan 8.230 nan 0.000 0.431 239 S N -3.149 112.610 115.700 0.097 0.000 2.537 239 S HA -0.093 4.377 4.470 0.000 0.000 0.240 239 S C 1.795 176.428 174.600 0.056 0.000 0.981 239 S CA 1.115 59.359 58.200 0.075 0.000 0.948 239 S CB -0.367 62.870 63.200 0.063 0.000 0.759 239 S HN 0.334 nan 8.310 nan 0.000 0.531 240 S N 0.522 116.254 115.700 0.054 0.000 2.556 240 S HA 0.436 4.907 4.470 0.000 0.000 0.216 240 S C 0.526 175.152 174.600 0.044 0.000 0.970 240 S CA -0.386 57.840 58.200 0.043 0.000 0.912 240 S CB -0.128 63.094 63.200 0.038 0.000 0.790 240 S HN 0.424 nan 8.310 nan 0.000 0.504 241 L N 0.067 121.319 121.223 0.048 0.000 2.544 241 L HA 0.564 4.904 4.340 0.000 0.000 0.256 241 L C 0.461 177.341 176.870 0.018 0.000 1.097 241 L CA -0.575 54.286 54.840 0.035 0.000 0.812 241 L CB 0.888 42.962 42.059 0.025 0.000 1.440 241 L HN 0.000 nan 8.230 nan 0.000 0.496 242 S N -0.448 115.253 115.700 0.001 0.000 2.607 242 S HA 0.319 4.789 4.470 0.000 0.000 0.303 242 S C -0.483 174.103 174.600 -0.023 0.000 1.086 242 S CA -0.759 57.439 58.200 -0.002 0.000 0.995 242 S CB 1.503 64.705 63.200 0.003 0.000 1.084 242 S HN 0.600 nan 8.310 nan 0.000 0.507 243 N N 0.635 119.328 118.700 -0.012 0.000 2.326 243 N HA 0.079 4.819 4.740 0.000 0.000 0.239 243 N C 0.695 176.188 175.510 -0.029 0.000 1.301 243 N CA 0.546 53.587 53.050 -0.016 0.000 0.909 243 N CB 1.021 39.495 38.487 -0.022 0.000 1.156 243 N HN 0.694 nan 8.380 nan 0.000 0.462 244 S N 0.596 116.280 115.700 -0.026 0.000 2.578 244 S HA 0.299 4.769 4.470 0.000 0.000 0.231 244 S C 0.874 175.455 174.600 -0.033 0.000 0.994 244 S CA -0.374 57.818 58.200 -0.015 0.000 0.956 244 S CB 0.346 63.554 63.200 0.014 0.000 0.870 244 S HN 0.592 nan 8.310 nan 0.000 0.494 245 R N 0.781 121.231 120.500 -0.083 0.000 2.476 245 R HA 0.632 4.972 4.340 0.000 0.000 0.276 245 R C 0.007 176.209 176.300 -0.163 0.000 0.941 245 R CA 0.498 56.517 56.100 -0.136 0.000 1.088 245 R CB 1.261 31.423 30.300 -0.229 0.000 1.216 245 R HN 0.408 nan 8.270 nan 0.000 0.533 246 A N 1.263 124.010 122.820 -0.122 0.000 2.590 246 A HA 0.333 4.653 4.320 0.000 0.000 0.294 246 A C -2.754 174.789 177.584 -0.068 0.000 1.046 246 A CA -1.175 50.791 52.037 -0.119 0.000 0.684 246 A CB 1.187 20.104 19.000 -0.138 0.000 1.279 246 A HN -0.119 nan 8.150 nan 0.000 0.415 247 P HA 0.297 nan 4.420 nan 0.000 0.232 247 P C -0.858 176.434 177.300 -0.014 0.000 1.738 247 P CA 0.433 63.519 63.100 -0.024 0.000 0.948 247 P CB -0.628 31.061 31.700 -0.017 0.000 1.943 248 L N 2.350 123.564 121.223 -0.016 0.000 2.346 248 L HA 0.541 4.881 4.340 0.000 0.000 0.274 248 L C -2.174 174.701 176.870 0.007 0.000 1.007 248 L CA -2.999 51.839 54.840 -0.003 0.000 0.818 248 L CB 2.393 44.447 42.059 -0.007 0.000 1.284 248 L HN -0.097 nan 8.230 nan 0.000 0.424 249 P HA 0.175 nan 4.420 nan 0.000 0.275 249 P C -0.482 176.840 177.300 0.037 0.000 1.227 249 P CA -0.156 62.959 63.100 0.025 0.000 0.781 249 P CB 0.970 32.685 31.700 0.025 0.000 0.906 250 I N 2.277 122.877 120.570 0.051 0.000 2.533 250 I HA -0.062 4.108 4.170 0.000 0.000 0.284 250 I C 1.719 177.885 176.117 0.082 0.000 1.109 250 I CA 0.486 61.836 61.300 0.083 0.000 1.412 250 I CB 0.504 38.574 38.000 0.116 0.000 1.396 250 I HN 0.436 nan 8.210 nan 0.000 0.543 251 S N 2.947 118.696 115.700 0.081 0.000 2.497 251 S HA 0.189 4.659 4.470 0.000 0.000 0.221 251 S C 0.529 175.176 174.600 0.078 0.000 1.037 251 S CA 0.190 58.431 58.200 0.069 0.000 0.920 251 S CB 0.257 63.488 63.200 0.053 0.000 0.800 251 S HN 0.735 nan 8.310 nan 0.000 0.505 252 S N -0.225 115.531 115.700 0.092 0.000 2.661 252 S HA 0.663 5.133 4.470 0.000 0.000 0.268 252 S C -1.276 173.372 174.600 0.080 0.000 1.162 252 S CA -1.035 57.215 58.200 0.083 0.000 0.817 252 S CB 0.853 64.095 63.200 0.070 0.000 1.141 252 S HN 0.222 nan 8.310 nan 0.000 0.477 253 M N 0.770 120.391 119.600 0.035 0.000 2.508 253 M HA 0.717 5.197 4.480 0.000 0.000 0.327 253 M C 0.285 176.604 176.300 0.032 0.000 1.160 253 M CA -0.202 55.073 55.300 -0.042 0.000 0.980 253 M CB 2.030 34.555 32.600 -0.125 0.000 1.693 253 M HN 1.145 nan 8.290 nan 0.000 0.452 254 G N 2.192 111.038 108.800 0.077 0.000 2.782 254 G HA2 0.820 4.780 3.960 0.000 0.000 0.304 254 G HA3 0.820 4.780 3.960 0.000 0.000 0.304 254 G C -1.613 173.446 174.900 0.265 0.000 1.315 254 G CA -0.615 44.583 45.100 0.164 0.000 0.791 254 G HN 0.650 nan 8.290 nan 0.000 0.519 255 I N 0.119 120.844 120.570 0.258 0.000 3.145 255 I HA 0.429 4.599 4.170 0.000 0.000 0.313 255 I C 0.538 176.690 176.117 0.058 0.000 1.122 255 I CA -1.006 60.455 61.300 0.270 0.000 0.987 255 I CB 2.420 40.481 38.000 0.102 0.000 1.236 255 I HN 0.627 nan 8.210 nan 0.000 0.453 256 S N 2.202 117.808 115.700 -0.157 0.000 2.593 256 S HA 0.462 4.932 4.470 0.000 0.000 0.269 256 S C -2.542 171.659 174.600 -0.666 0.000 1.334 256 S CA -0.870 56.789 58.200 -0.901 0.000 1.015 256 S CB 0.397 63.204 63.200 -0.655 0.000 0.912 256 S HN 0.277 nan 8.310 nan 0.000 0.541 257 P HA 0.312 nan 4.420 nan 0.000 0.274 257 P C 0.189 177.285 177.300 -0.340 0.000 1.256 257 P CA -0.455 62.343 63.100 -0.502 0.000 0.795 257 P CB 0.309 31.680 31.700 -0.548 0.000 1.038 258 D N 0.292 120.565 120.400 -0.212 0.000 2.239 258 D HA -0.164 4.476 4.640 0.000 0.000 0.202 258 D C 0.835 177.049 176.300 -0.144 0.000 0.993 258 D CA 1.456 55.368 54.000 -0.147 0.000 0.874 258 D CB -0.546 40.193 40.800 -0.101 0.000 0.922 258 D HN 0.466 nan 8.370 nan 0.000 0.464 259 N N -0.372 118.225 118.700 -0.172 0.000 2.320 259 N HA 0.057 4.797 4.740 0.000 0.000 0.237 259 N C -0.938 174.479 175.510 -0.156 0.000 1.129 259 N CA -0.170 52.798 53.050 -0.135 0.000 0.854 259 N CB 0.451 38.876 38.487 -0.102 0.000 1.083 259 N HN -0.145 nan 8.380 nan 0.000 0.504 260 V N 1.104 120.891 119.914 -0.213 0.000 2.488 260 V HA 0.219 4.339 4.120 0.000 0.000 0.293 260 V C -0.218 175.790 176.094 -0.144 0.000 1.027 260 V CA -0.499 61.681 62.300 -0.198 0.000 0.862 260 V CB 1.620 33.221 31.823 -0.370 0.000 1.008 260 V HN 0.009 nan 8.190 nan 0.000 0.428 261 Q N 1.934 121.696 119.800 -0.064 0.000 2.274 261 Q HA 0.201 4.541 4.340 0.000 0.000 0.198 261 Q C 1.060 177.061 176.000 0.002 0.000 0.955 261 Q CA 0.838 56.626 55.803 -0.024 0.000 0.859 261 Q CB 0.267 29.009 28.738 0.007 0.000 0.956 261 Q HN 0.846 nan 8.270 nan 0.000 0.516 262 S N -0.221 115.487 115.700 0.014 0.000 2.621 262 S HA 0.785 5.255 4.470 0.000 0.000 0.302 262 S C -0.224 174.310 174.600 -0.109 0.000 1.093 262 S CA -0.704 57.458 58.200 -0.064 0.000 1.017 262 S CB 1.796 64.954 63.200 -0.069 0.000 1.077 262 S HN 0.171 nan 8.310 nan 0.000 0.517 263 V N -1.393 118.385 119.914 -0.227 0.000 3.102 263 V HA 0.714 4.834 4.120 0.000 0.000 0.312 263 V C -0.690 175.192 176.094 -0.352 0.000 1.135 263 V CA -0.867 61.256 62.300 -0.296 0.000 1.022 263 V CB 1.577 33.056 31.823 -0.573 0.000 1.056 263 V HN 1.068 nan 8.190 nan 0.000 0.436 264 Q N 0.966 120.616 119.800 -0.249 0.000 2.632 264 Q HA 0.459 4.799 4.340 0.000 0.000 0.352 264 Q C -1.239 174.842 176.000 0.135 0.000 0.821 264 Q CA -0.349 55.403 55.803 -0.085 0.000 1.060 264 Q CB 0.444 29.178 28.738 -0.006 0.000 1.429 264 Q HN 0.781 nan 8.270 nan 0.000 0.391 265 F N 0.776 120.790 119.950 0.107 0.000 2.506 265 F HA 0.043 4.570 4.527 0.000 0.000 0.351 265 F C 1.571 177.440 175.800 0.114 0.000 1.136 265 F CA -0.428 57.643 58.000 0.119 0.000 1.298 265 F CB 0.894 39.964 39.000 0.116 0.000 1.145 265 F HN 0.333 nan 8.300 nan 0.000 0.593 266 Q N 0.947 120.948 119.800 0.335 0.000 2.349 266 Q HA 0.098 4.438 4.340 0.000 0.000 0.209 266 Q C 0.026 176.132 176.000 0.176 0.000 0.920 266 Q CA 0.586 56.517 55.803 0.213 0.000 0.901 266 Q CB 0.025 28.884 28.738 0.203 0.000 1.021 266 Q HN 0.559 nan 8.270 nan 0.000 0.519 267 N N -0.093 118.714 118.700 0.178 0.000 2.489 267 N HA 0.330 5.071 4.740 0.000 0.000 0.284 267 N C 0.377 175.972 175.510 0.141 0.000 1.158 267 N CA 0.631 53.753 53.050 0.120 0.000 0.965 267 N CB 1.230 39.753 38.487 0.060 0.000 1.195 267 N HN 0.229 nan 8.380 nan 0.000 0.506 268 G N 0.843 109.709 108.800 0.108 0.000 2.246 268 G HA2 -0.242 3.718 3.960 0.000 0.000 0.273 268 G HA3 -0.242 3.718 3.960 0.000 0.000 0.273 268 G C -0.488 174.509 174.900 0.161 0.000 1.055 268 G CA -0.090 45.083 45.100 0.122 0.000 0.851 268 G HN 0.409 nan 8.290 nan 0.000 0.500 269 R N -0.621 119.963 120.500 0.141 0.000 2.435 269 R HA 0.634 4.974 4.340 0.000 0.000 0.308 269 R C -0.684 175.686 176.300 0.118 0.000 0.975 269 R CA -0.353 55.832 56.100 0.142 0.000 0.867 269 R CB 1.016 31.399 30.300 0.138 0.000 1.171 269 R HN 0.526 nan 8.270 nan 0.000 0.470 270 C N 2.196 121.571 119.300 0.126 0.000 2.782 270 C HA 0.549 5.010 4.460 0.000 0.000 0.328 270 C C 0.398 175.464 174.990 0.126 0.000 1.145 270 C CA -0.280 58.807 59.018 0.114 0.000 1.358 270 C CB 1.667 29.473 27.740 0.110 0.000 1.841 270 C HN 0.977 nan 8.230 nan 0.000 0.477 271 T N 2.973 117.593 114.554 0.111 0.000 2.868 271 T HA 0.331 4.681 4.350 0.000 0.000 0.292 271 T C 1.241 176.021 174.700 0.134 0.000 1.028 271 T CA -0.617 61.547 62.100 0.107 0.000 1.059 271 T CB 0.656 69.572 68.868 0.079 0.000 0.991 271 T HN 0.668 nan 8.240 nan 0.000 0.531 272 L N 0.247 121.550 121.223 0.133 0.000 2.450 272 L HA -0.037 4.303 4.340 0.000 0.000 0.224 272 L C 2.116 179.137 176.870 0.252 0.000 1.149 272 L CA 0.838 55.817 54.840 0.232 0.000 0.816 272 L CB -0.523 41.572 42.059 0.060 0.000 0.932 272 L HN 0.717 nan 8.230 nan 0.000 0.449 273 D N 0.225 120.702 120.400 0.128 0.000 2.234 273 D HA -0.012 4.628 4.640 0.000 0.000 0.205 273 D C 1.643 178.001 176.300 0.097 0.000 0.962 273 D CA 1.278 55.333 54.000 0.092 0.000 0.855 273 D CB 0.414 41.239 40.800 0.042 0.000 0.951 273 D HN 0.343 nan 8.370 nan 0.000 0.500 274 G N 0.777 109.639 108.800 0.102 0.000 2.143 274 G HA2 -0.231 3.729 3.960 0.000 0.000 0.175 274 G HA3 -0.231 3.729 3.960 0.000 0.000 0.175 274 G C 0.296 175.232 174.900 0.059 0.000 1.004 274 G CA -0.041 45.105 45.100 0.077 0.000 0.671 274 G HN 0.383 nan 8.290 nan 0.000 0.512 275 R N 1.025 121.563 120.500 0.064 0.000 2.196 275 R HA 0.585 4.925 4.340 0.000 0.000 0.340 275 R C 0.294 176.632 176.300 0.063 0.000 1.043 275 R CA -0.763 55.370 56.100 0.055 0.000 0.883 275 R CB 0.137 30.468 30.300 0.051 0.000 1.078 275 R HN 0.218 nan 8.270 nan 0.000 0.462 276 L N 4.806 126.061 121.223 0.055 0.000 2.410 276 L HA 0.226 4.566 4.340 0.000 0.000 0.273 276 L C -0.223 176.684 176.870 0.062 0.000 1.152 276 L CA -0.358 54.517 54.840 0.058 0.000 0.855 276 L CB 1.217 43.304 42.059 0.045 0.000 1.129 276 L HN 0.383 nan 8.230 nan 0.000 0.463 277 V N 2.294 122.251 119.914 0.072 0.000 2.769 277 V HA 0.813 4.933 4.120 0.000 0.000 0.312 277 V C 0.687 176.824 176.094 0.072 0.000 1.061 277 V CA 0.273 62.615 62.300 0.071 0.000 0.931 277 V CB 1.323 33.194 31.823 0.080 0.000 1.010 277 V HN 1.072 nan 8.190 nan 0.000 0.433 278 G N 3.646 112.483 108.800 0.061 0.000 2.531 278 G HA2 -0.272 3.688 3.960 0.000 0.000 0.274 278 G HA3 -0.272 3.688 3.960 0.000 0.000 0.274 278 G C 0.680 175.608 174.900 0.046 0.000 1.159 278 G CA 0.684 45.814 45.100 0.050 0.000 0.969 278 G HN 1.610 nan 8.290 nan 0.000 0.554 279 T N -1.863 112.722 114.554 0.053 0.000 3.176 279 T HA 0.489 4.839 4.350 0.000 0.000 0.263 279 T C 0.818 175.562 174.700 0.074 0.000 1.021 279 T CA 1.129 63.264 62.100 0.058 0.000 0.905 279 T CB 0.037 68.944 68.868 0.065 0.000 1.057 279 T HN 0.847 nan 8.240 nan 0.000 0.558 280 T N 5.859 120.457 114.554 0.074 0.000 2.902 280 T HA 0.281 4.631 4.350 0.000 0.000 0.301 280 T C -2.225 172.505 174.700 0.050 0.000 1.012 280 T CA -0.414 61.727 62.100 0.068 0.000 1.151 280 T CB 0.709 69.621 68.868 0.074 0.000 0.946 280 T HN 0.377 nan 8.240 nan 0.000 0.542 281 P HA 0.387 nan 4.420 nan 0.000 0.287 281 P C 0.675 177.947 177.300 -0.046 0.000 1.290 281 P CA -0.682 62.410 63.100 -0.013 0.000 0.889 281 P CB 1.607 33.318 31.700 0.018 0.000 1.190 282 V N 0.104 119.953 119.914 -0.108 0.000 2.307 282 V HA -0.092 4.028 4.120 0.000 0.000 0.245 282 V C 1.570 177.618 176.094 -0.078 0.000 1.045 282 V CA 1.934 64.186 62.300 -0.080 0.000 1.024 282 V CB -0.603 31.163 31.823 -0.095 0.000 0.651 282 V HN 0.687 nan 8.190 nan 0.000 0.449 283 S N -0.013 115.595 115.700 -0.153 0.000 2.541 283 S HA 0.272 4.742 4.470 0.000 0.000 0.283 283 S C 0.711 175.314 174.600 0.005 0.000 1.196 283 S CA -0.641 57.514 58.200 -0.075 0.000 1.062 283 S CB 1.167 64.316 63.200 -0.086 0.000 1.009 283 S HN 0.263 nan 8.310 nan 0.000 0.502 284 L N 4.681 125.924 121.223 0.033 0.000 2.265 284 L HA -0.009 4.331 4.340 0.000 0.000 0.215 284 L C 2.090 179.011 176.870 0.084 0.000 1.117 284 L CA 2.254 57.121 54.840 0.045 0.000 0.782 284 L CB -1.523 40.554 42.059 0.030 0.000 0.914 284 L HN 0.929 nan 8.230 nan 0.000 0.441 285 S N -2.341 113.439 115.700 0.134 0.000 2.595 285 S HA -0.134 4.336 4.470 0.000 0.000 0.235 285 S C 1.240 175.991 174.600 0.253 0.000 0.974 285 S CA 0.600 58.908 58.200 0.180 0.000 0.942 285 S CB -0.457 62.862 63.200 0.199 0.000 0.766 285 S HN 0.606 nan 8.310 nan 0.000 0.536 286 H N -0.406 118.669 119.070 0.007 0.000 3.046 286 H HA 0.452 5.008 4.556 0.000 0.000 0.262 286 H C 0.036 175.353 175.328 -0.018 0.000 1.044 286 H CA -0.429 55.622 56.048 0.005 0.000 1.209 286 H CB 0.353 30.125 29.762 0.017 0.000 1.507 286 H HN 0.217 nan 8.280 nan 0.000 0.507 287 V N 1.571 121.538 119.914 0.088 0.000 2.585 287 V HA 0.258 4.378 4.120 0.000 0.000 0.296 287 V C 0.979 177.027 176.094 -0.076 0.000 1.035 287 V CA 0.343 62.645 62.300 0.004 0.000 1.084 287 V CB 0.257 32.075 31.823 -0.008 0.000 0.953 287 V HN 0.636 nan 8.190 nan 0.000 0.483 288 A N 3.851 126.585 122.820 -0.142 0.000 2.791 288 A HA -0.207 4.113 4.320 0.000 0.000 0.292 288 A C 0.331 177.749 177.584 -0.276 0.000 1.487 288 A CA 1.414 53.281 52.037 -0.283 0.000 0.760 288 A CB -1.822 17.001 19.000 -0.294 0.000 1.031 288 A HN 0.804 nan 8.150 nan 0.000 0.503 289 K N -0.713 119.566 120.400 -0.201 0.000 2.400 289 K HA 0.891 5.211 4.320 0.000 0.000 0.246 289 K C 0.040 176.563 176.600 -0.128 0.000 0.995 289 K CA -0.282 55.912 56.287 -0.154 0.000 0.840 289 K CB 2.198 34.641 32.500 -0.095 0.000 1.293 289 K HN 0.881 nan 8.250 nan 0.000 0.445 290 I N -2.274 118.256 120.570 -0.067 0.000 3.095 290 I HA 0.663 4.833 4.170 0.000 0.000 0.310 290 I C -1.433 174.707 176.117 0.038 0.000 1.196 290 I CA -1.081 60.243 61.300 0.040 0.000 0.985 290 I CB 2.606 40.666 38.000 0.100 0.000 1.250 290 I HN 0.590 nan 8.210 nan 0.000 0.446 291 R N 2.213 122.754 120.500 0.068 0.000 2.566 291 R HA 0.783 5.124 4.340 0.000 0.000 0.271 291 R C -1.094 175.245 176.300 0.064 0.000 1.071 291 R CA -0.185 55.947 56.100 0.054 0.000 0.915 291 R CB 2.297 32.626 30.300 0.047 0.000 1.228 291 R HN 1.247 nan 8.270 nan 0.000 0.449 292 G N 0.638 109.480 108.800 0.069 0.000 2.342 292 G HA2 0.268 4.228 3.960 0.000 0.000 0.297 292 G HA3 0.268 4.228 3.960 0.000 0.000 0.297 292 G C -1.629 173.322 174.900 0.086 0.000 1.313 292 G CA -0.578 44.561 45.100 0.065 0.000 0.830 292 G HN 0.403 nan 8.290 nan 0.000 0.506 293 T N 0.632 115.226 114.554 0.067 0.000 2.786 293 T HA 0.616 4.966 4.350 0.000 0.000 0.283 293 T C 0.031 174.767 174.700 0.059 0.000 0.992 293 T CA -0.179 61.968 62.100 0.079 0.000 0.954 293 T CB 1.382 70.280 68.868 0.049 0.000 0.934 293 T HN 0.829 nan 8.240 nan 0.000 0.440 294 S N 2.547 118.298 115.700 0.085 0.000 2.525 294 S HA 0.245 4.715 4.470 0.000 0.000 0.278 294 S C 1.103 175.727 174.600 0.040 0.000 1.234 294 S CA -0.796 57.418 58.200 0.023 0.000 1.058 294 S CB 0.314 63.488 63.200 -0.043 0.000 0.983 294 S HN 0.744 nan 8.310 nan 0.000 0.495 295 N N 3.437 122.150 118.700 0.021 0.000 2.236 295 N HA 0.223 4.963 4.740 0.000 0.000 0.196 295 N C 1.096 176.618 175.510 0.020 0.000 1.114 295 N CA 0.628 53.692 53.050 0.023 0.000 0.859 295 N CB 0.242 38.740 38.487 0.020 0.000 0.982 295 N HN 0.967 nan 8.380 nan 0.000 0.493 296 G N -0.348 108.459 108.800 0.013 0.000 2.278 296 G HA2 -0.294 3.666 3.960 0.000 0.000 0.210 296 G HA3 -0.294 3.666 3.960 0.000 0.000 0.210 296 G C 0.867 175.772 174.900 0.009 0.000 1.000 296 G CA 0.672 45.779 45.100 0.011 0.000 0.635 296 G HN 0.632 nan 8.290 nan 0.000 0.495 297 T N -2.997 111.564 114.554 0.012 0.000 2.964 297 T HA 0.643 4.994 4.350 0.000 0.000 0.250 297 T C 0.423 175.137 174.700 0.023 0.000 0.982 297 T CA 0.905 63.016 62.100 0.019 0.000 0.959 297 T CB 1.150 70.030 68.868 0.020 0.000 1.141 297 T HN 1.009 nan 8.240 nan 0.000 0.494 298 V N 1.039 120.962 119.914 0.016 0.000 3.049 298 V HA 0.576 4.696 4.120 0.000 0.000 0.309 298 V C -1.464 174.632 176.094 0.003 0.000 1.148 298 V CA -1.283 61.030 62.300 0.020 0.000 0.990 298 V CB 2.507 34.343 31.823 0.023 0.000 1.039 298 V HN 0.396 nan 8.190 nan 0.000 0.430 299 I N 3.604 124.177 120.570 0.004 0.000 2.382 299 I HA 0.400 4.570 4.170 0.000 0.000 0.285 299 I C -0.342 175.784 176.117 0.015 0.000 1.007 299 I CA -0.509 60.783 61.300 -0.013 0.000 1.142 299 I CB 1.320 39.279 38.000 -0.068 0.000 1.289 299 I HN 0.503 nan 8.210 nan 0.000 0.453 300 N N 7.811 126.523 118.700 0.020 0.000 2.411 300 N HA 0.335 5.075 4.740 0.000 0.000 0.259 300 N C -0.344 175.187 175.510 0.035 0.000 1.103 300 N CA -0.182 52.883 53.050 0.025 0.000 0.954 300 N CB 1.377 39.878 38.487 0.023 0.000 1.085 300 N HN 0.442 nan 8.380 nan 0.000 0.485 301 L N 1.428 122.673 121.223 0.036 0.000 2.453 301 L HA 0.338 4.678 4.340 0.000 0.000 0.261 301 L C 1.325 178.229 176.870 0.057 0.000 1.179 301 L CA -0.098 54.764 54.840 0.036 0.000 0.813 301 L CB 0.666 42.706 42.059 -0.031 0.000 1.110 301 L HN 0.576 nan 8.230 nan 0.000 0.466 302 T N -2.714 111.866 114.554 0.044 0.000 2.754 302 T HA 0.371 4.721 4.350 0.000 0.000 0.296 302 T C -0.508 174.215 174.700 0.039 0.000 1.205 302 T CA -1.099 61.038 62.100 0.062 0.000 1.009 302 T CB 1.675 70.574 68.868 0.052 0.000 1.368 302 T HN 0.371 nan 8.240 nan 0.000 0.509 303 E N 0.546 120.781 120.200 0.058 0.000 2.409 303 E HA 0.190 4.540 4.350 0.000 0.000 0.257 303 E C 1.460 178.081 176.600 0.035 0.000 1.150 303 E CA -0.241 56.188 56.400 0.048 0.000 0.942 303 E CB 0.551 30.297 29.700 0.076 0.000 0.979 303 E HN 0.618 nan 8.360 nan 0.000 0.447 304 L N 0.630 121.857 121.223 0.007 0.000 2.187 304 L HA -0.203 4.137 4.340 0.000 0.000 0.213 304 L C 1.695 178.570 176.870 0.008 0.000 1.100 304 L CA 0.839 55.658 54.840 -0.035 0.000 0.765 304 L CB -0.387 41.551 42.059 -0.203 0.000 0.904 304 L HN 0.409 nan 8.230 nan 0.000 0.437 305 D N 0.191 120.608 120.400 0.027 0.000 2.178 305 D HA -0.098 4.542 4.640 0.000 0.000 0.201 305 D C 1.814 178.146 176.300 0.053 0.000 0.980 305 D CA 1.534 55.563 54.000 0.048 0.000 0.842 305 D CB 0.111 40.951 40.800 0.066 0.000 0.948 305 D HN 0.424 nan 8.370 nan 0.000 0.472 306 G N -0.718 108.118 108.800 0.060 0.000 2.213 306 G HA2 -0.246 3.714 3.960 0.000 0.000 0.226 306 G HA3 -0.246 3.714 3.960 0.000 0.000 0.226 306 G C 0.603 175.532 174.900 0.049 0.000 0.992 306 G CA 0.640 45.777 45.100 0.061 0.000 0.632 306 G HN 0.571 nan 8.290 nan 0.000 0.511 307 T N 1.008 115.592 114.554 0.050 0.000 2.913 307 T HA 0.593 4.943 4.350 0.000 0.000 0.297 307 T C -1.595 173.128 174.700 0.039 0.000 1.029 307 T CA -0.787 61.342 62.100 0.049 0.000 1.104 307 T CB 1.970 70.873 68.868 0.059 0.000 0.964 307 T HN 0.269 nan 8.240 nan 0.000 0.532 308 P HA 0.158 nan 4.420 nan 0.000 0.268 308 P C -0.985 176.232 177.300 -0.138 0.000 1.208 308 P CA -0.337 62.713 63.100 -0.083 0.000 0.777 308 P CB 0.282 31.905 31.700 -0.128 0.000 0.875 309 F N 2.429 122.149 119.950 -0.383 0.000 2.508 309 F HA 0.495 5.022 4.527 0.000 0.000 0.325 309 F C -0.723 174.720 175.800 -0.595 0.000 1.090 309 F CA -0.740 57.041 58.000 -0.364 0.000 0.945 309 F CB 1.461 40.339 39.000 -0.204 0.000 1.156 309 F HN 0.334 nan 8.300 nan 0.000 0.463 310 H N 5.255 123.569 119.070 -1.259 0.000 2.637 310 H HA 0.349 4.905 4.556 0.000 0.000 0.363 310 H C -2.138 172.342 175.328 -1.414 0.000 1.131 310 H CA -1.757 53.640 56.048 -1.084 0.000 1.183 310 H CB 1.832 31.288 29.762 -0.511 0.000 1.637 310 H HN 0.311 nan 8.280 nan 0.000 0.531 311 P HA -0.246 nan 4.420 nan 0.000 0.216 311 P C 1.282 178.648 177.300 0.110 0.000 1.154 311 P CA 1.466 64.360 63.100 -0.343 0.000 0.865 311 P CB -0.022 31.484 31.700 -0.323 0.000 0.789 312 F N 0.110 120.073 119.950 0.022 0.000 2.333 312 F HA -0.082 4.445 4.527 0.000 0.000 0.300 312 F C 1.601 177.307 175.800 -0.156 0.000 1.083 312 F CA 1.012 58.971 58.000 -0.069 0.000 1.395 312 F CB -1.422 37.514 39.000 -0.106 0.000 1.056 312 F HN -0.027 nan 8.300 nan 0.000 0.529 313 E N 0.783 120.573 120.200 -0.684 0.000 2.107 313 E HA 0.277 4.627 4.350 0.000 0.000 0.191 313 E C 1.326 177.921 176.600 -0.009 0.000 0.982 313 E CA 0.741 56.894 56.400 -0.411 0.000 0.809 313 E CB -0.161 29.273 29.700 -0.444 0.000 0.756 313 E HN 0.597 nan 8.360 nan 0.000 0.459 314 G N -0.784 108.135 108.800 0.199 0.000 2.321 314 G HA2 0.021 3.981 3.960 0.000 0.000 0.296 314 G HA3 0.021 3.981 3.960 0.000 0.000 0.296 314 G C -2.522 172.539 174.900 0.267 0.000 1.287 314 G CA -0.621 44.615 45.100 0.227 0.000 0.846 314 G HN -0.250 nan 8.290 nan 0.000 0.508 315 P HA 0.234 nan 4.420 nan 0.000 0.221 315 P C 0.643 177.839 177.300 -0.173 0.000 1.150 315 P CA 1.981 64.892 63.100 -0.316 0.000 0.800 315 P CB 0.573 31.693 31.700 -0.967 0.000 0.787 316 A N -1.667 121.019 122.820 -0.222 0.000 2.564 316 A HA 0.634 4.954 4.320 0.000 0.000 0.291 316 A C -3.111 174.025 177.584 -0.747 0.000 1.102 316 A CA -1.492 50.222 52.037 -0.537 0.000 0.660 316 A CB 0.226 18.911 19.000 -0.524 0.000 1.283 316 A HN -0.232 nan 8.150 nan 0.000 0.430 317 P HA 0.209 nan 4.420 nan 0.000 0.269 317 P C -0.234 176.973 177.300 -0.154 0.000 1.217 317 P CA -0.183 62.510 63.100 -0.678 0.000 0.783 317 P CB 0.207 31.618 31.700 -0.481 0.000 0.898 318 I N 1.595 122.148 120.570 -0.029 0.000 2.741 318 I HA -0.002 4.168 4.170 0.000 0.000 0.288 318 I C 1.824 178.000 176.117 0.099 0.000 1.192 318 I CA 1.531 62.869 61.300 0.063 0.000 1.426 318 I CB -1.249 36.814 38.000 0.106 0.000 1.367 318 I HN 0.821 nan 8.210 nan 0.000 0.563 319 G N 6.189 115.055 108.800 0.110 0.000 2.217 319 G HA2 -0.298 3.662 3.960 0.000 0.000 0.246 319 G HA3 -0.298 3.662 3.960 0.000 0.000 0.246 319 G C 0.387 175.327 174.900 0.068 0.000 0.990 319 G CA -0.284 44.873 45.100 0.096 0.000 0.627 319 G HN 0.507 nan 8.290 nan 0.000 0.522 320 F N 3.341 123.276 119.950 -0.026 0.000 2.629 320 F HA 0.434 4.961 4.527 0.000 0.000 0.377 320 F C -1.304 174.479 175.800 -0.028 0.000 1.101 320 F CA -0.906 57.086 58.000 -0.013 0.000 1.301 320 F CB 0.507 39.532 39.000 0.042 0.000 1.062 320 F HN 0.003 nan 8.300 nan 0.000 0.583 321 P HA -0.043 nan 4.420 nan 0.000 0.265 321 P C -0.561 176.600 177.300 -0.233 0.000 1.187 321 P CA 0.515 63.169 63.100 -0.743 0.000 0.766 321 P CB 0.424 31.127 31.700 -1.662 0.000 0.820 322 D N 2.677 123.014 120.400 -0.104 0.000 2.650 322 D HA 0.030 4.670 4.640 0.000 0.000 0.265 322 D C -0.477 175.879 176.300 0.093 0.000 1.339 322 D CA 0.119 54.227 54.000 0.178 0.000 0.816 322 D CB -0.249 40.702 40.800 0.252 0.000 1.091 322 D HN 0.196 nan 8.370 nan 0.000 0.483 323 L N 1.544 122.777 121.223 0.017 0.000 2.295 323 L HA 0.497 4.837 4.340 0.000 0.000 0.288 323 L C 1.210 178.236 176.870 0.260 0.000 1.079 323 L CA -0.427 54.440 54.840 0.044 0.000 0.830 323 L CB 0.940 42.944 42.059 -0.092 0.000 1.200 323 L HN 0.022 nan 8.230 nan 0.000 0.438 324 G N 1.424 110.283 108.800 0.098 0.000 2.525 324 G HA2 0.412 4.372 3.960 0.000 0.000 0.287 324 G HA3 0.412 4.372 3.960 0.000 0.000 0.287 324 G C 0.724 175.604 174.900 -0.033 0.000 1.350 324 G CA -0.090 45.027 45.100 0.028 0.000 1.039 324 G HN 0.856 nan 8.290 nan 0.000 0.513 325 G N -1.935 106.817 108.800 -0.080 0.000 2.395 325 G HA2 0.113 4.073 3.960 0.000 0.000 0.292 325 G HA3 0.113 4.073 3.960 0.000 0.000 0.292 325 G C 0.405 175.218 174.900 -0.144 0.000 0.953 325 G CA 1.040 46.082 45.100 -0.096 0.000 1.207 325 G HN 2.246 nan 8.290 nan 0.000 0.503 326 C N -2.247 116.926 119.300 -0.211 0.000 3.045 326 C HA 0.615 5.075 4.460 0.000 0.000 0.338 326 C C -0.740 174.020 174.990 -0.383 0.000 1.267 326 C CA -1.372 57.499 59.018 -0.246 0.000 1.177 326 C CB 1.208 28.831 27.740 -0.195 0.000 1.380 326 C HN 0.382 nan 8.230 nan 0.000 0.469 327 D N 0.938 121.106 120.400 -0.387 0.000 2.193 327 D HA 0.719 5.359 4.640 0.000 0.000 0.249 327 D C -0.615 175.339 176.300 -0.577 0.000 1.034 327 D CA 0.237 53.886 54.000 -0.585 0.000 0.902 327 D CB 0.796 41.300 40.800 -0.494 0.000 1.182 327 D HN 0.588 nan 8.370 nan 0.000 0.436 328 W N 1.014 121.819 121.300 -0.825 0.000 2.578 328 W HA 0.376 5.036 4.660 0.000 0.000 0.346 328 W C 0.095 175.862 176.519 -1.252 0.000 1.075 328 W CA -0.498 56.327 57.345 -0.866 0.000 1.233 328 W CB 0.470 29.578 29.460 -0.588 0.000 1.358 328 W HN 0.271 nan 8.180 nan 0.000 0.574 329 H N 2.737 121.534 119.070 -0.453 0.000 3.092 329 H HA 0.394 4.950 4.556 0.000 0.000 0.308 329 H C -0.411 174.717 175.328 -0.333 0.000 1.047 329 H CA -0.439 55.246 56.048 -0.604 0.000 1.466 329 H CB 1.005 29.904 29.762 -1.438 0.000 1.597 329 H HN 0.155 nan 8.280 nan 0.000 0.512 330 I N 2.075 122.597 120.570 -0.082 0.000 2.385 330 I HA 0.123 4.293 4.170 0.000 0.000 0.294 330 I C 0.787 176.959 176.117 0.092 0.000 0.988 330 I CA -0.401 60.906 61.300 0.012 0.000 1.265 330 I CB 1.418 39.478 38.000 0.100 0.000 1.388 330 I HN 0.424 nan 8.210 nan 0.000 0.480 331 N N 7.107 125.850 118.700 0.071 0.000 2.414 331 N HA 0.281 5.021 4.740 0.000 0.000 0.256 331 N C -0.916 174.630 175.510 0.060 0.000 1.029 331 N CA -0.657 52.444 53.050 0.084 0.000 0.948 331 N CB 0.675 39.208 38.487 0.077 0.000 1.102 331 N HN 0.423 nan 8.380 nan 0.000 0.496 332 M N 2.872 122.514 119.600 0.069 0.000 2.180 332 M HA 0.225 4.705 4.480 0.000 0.000 0.350 332 M C 0.148 176.515 176.300 0.111 0.000 1.125 332 M CA -0.456 54.889 55.300 0.074 0.000 1.031 332 M CB 1.009 33.607 32.600 -0.002 0.000 1.623 332 M HN 0.500 nan 8.290 nan 0.000 0.451 333 T N 1.047 115.630 114.554 0.048 0.000 2.910 333 T HA 0.760 5.110 4.350 0.000 0.000 0.287 333 T C -0.554 174.041 174.700 -0.177 0.000 1.050 333 T CA -0.937 61.138 62.100 -0.042 0.000 1.011 333 T CB 2.369 71.177 68.868 -0.101 0.000 1.195 333 T HN 0.643 nan 8.240 nan 0.000 0.540 334 Q N -0.193 119.470 119.800 -0.227 0.000 2.331 334 Q HA 0.438 4.778 4.340 0.000 0.000 0.272 334 Q C -1.452 174.451 176.000 -0.162 0.000 1.062 334 Q CA -0.648 54.970 55.803 -0.309 0.000 0.806 334 Q CB 2.660 31.189 28.738 -0.349 0.000 1.312 334 Q HN 0.655 nan 8.270 nan 0.000 0.431 335 F N 0.880 120.842 119.950 0.021 0.000 2.472 335 F HA 0.336 4.863 4.527 0.000 0.000 0.364 335 F C 1.458 177.314 175.800 0.092 0.000 1.090 335 F CA 0.990 59.013 58.000 0.038 0.000 1.188 335 F CB 0.919 39.928 39.000 0.015 0.000 1.105 335 F HN 0.945 nan 8.300 nan 0.000 0.536 336 G N 1.823 110.749 108.800 0.211 0.000 2.213 336 G HA2 -0.242 3.718 3.960 0.000 0.000 0.236 336 G HA3 -0.242 3.718 3.960 0.000 0.000 0.236 336 G C -0.358 174.433 174.900 -0.182 0.000 0.991 336 G CA -0.423 44.690 45.100 0.022 0.000 0.629 336 G HN 0.698 nan 8.290 nan 0.000 0.517 337 H N 0.222 119.283 119.070 -0.015 0.000 2.731 337 H HA 0.795 5.351 4.556 0.000 0.000 0.368 337 H C 0.271 175.585 175.328 -0.024 0.000 1.168 337 H CA 0.105 56.133 56.048 -0.033 0.000 1.181 337 H CB 1.703 31.420 29.762 -0.076 0.000 1.743 337 H HN 0.196 nan 8.280 nan 0.000 0.547 338 S N 0.566 116.329 115.700 0.105 0.000 2.686 338 S HA 0.486 4.956 4.470 0.000 0.000 0.270 338 S C -0.377 174.261 174.600 0.063 0.000 1.194 338 S CA -0.208 58.029 58.200 0.062 0.000 0.990 338 S CB 0.759 63.984 63.200 0.042 0.000 1.029 338 S HN 1.039 nan 8.310 nan 0.000 0.560 339 S N -0.123 115.606 115.700 0.047 0.000 3.722 339 S HA -0.211 4.259 4.470 0.000 0.000 0.687 339 S C -0.729 173.902 174.600 0.052 0.000 1.930 339 S CA 0.431 58.660 58.200 0.048 0.000 2.028 339 S CB -1.175 62.056 63.200 0.052 0.000 0.336 339 S HN 0.989 nan 8.310 nan 0.000 1.368 340 Q N -0.708 119.127 119.800 0.058 0.000 2.484 340 Q HA 0.819 5.159 4.340 0.000 0.000 0.285 340 Q C -0.849 175.201 176.000 0.083 0.000 1.097 340 Q CA -0.605 55.240 55.803 0.070 0.000 0.802 340 Q CB 2.269 31.042 28.738 0.059 0.000 1.444 340 Q HN 1.474 nan 8.270 nan 0.000 0.429 341 T N -2.009 112.601 114.554 0.093 0.000 2.916 341 T HA 0.317 4.667 4.350 0.000 0.000 0.298 341 T C -0.805 173.953 174.700 0.097 0.000 1.031 341 T CA -0.784 61.367 62.100 0.085 0.000 0.993 341 T CB 1.859 70.768 68.868 0.068 0.000 1.045 341 T HN 0.673 nan 8.240 nan 0.000 0.454 342 Q N 2.149 122.020 119.800 0.119 0.000 2.288 342 Q HA 0.297 4.637 4.340 0.000 0.000 0.258 342 Q C -1.602 174.507 176.000 0.181 0.000 0.957 342 Q CA -0.723 55.176 55.803 0.159 0.000 0.919 342 Q CB 0.516 29.368 28.738 0.189 0.000 1.185 342 Q HN 0.748 nan 8.270 nan 0.000 0.408 343 Y N 4.842 125.146 120.300 0.008 0.000 2.402 343 Y HA 0.262 4.812 4.550 0.000 0.000 0.332 343 Y C -1.316 174.567 175.900 -0.028 0.000 0.960 343 Y CA -1.553 56.527 58.100 -0.033 0.000 1.228 343 Y CB 0.824 39.237 38.460 -0.079 0.000 1.120 343 Y HN 0.572 nan 8.280 nan 0.000 0.491 344 D N 5.582 125.879 120.400 -0.171 0.000 2.317 344 D HA 0.324 4.964 4.640 0.000 0.000 0.252 344 D C -0.741 175.183 176.300 -0.627 0.000 1.174 344 D CA 0.250 54.068 54.000 -0.302 0.000 0.866 344 D CB 1.593 42.351 40.800 -0.069 0.000 1.127 344 D HN 0.261 nan 8.370 nan 0.000 0.467 345 V N 2.549 122.015 119.914 -0.746 0.000 2.444 345 V HA 0.222 4.342 4.120 0.000 0.000 0.294 345 V C -0.285 175.361 176.094 -0.747 0.000 1.022 345 V CA -0.874 60.981 62.300 -0.742 0.000 0.850 345 V CB 2.032 33.442 31.823 -0.688 0.000 0.992 345 V HN 0.380 nan 8.190 nan 0.000 0.426 346 D N 3.159 123.188 120.400 -0.618 0.000 2.392 346 D HA 0.251 4.891 4.640 0.000 0.000 0.228 346 D C 0.981 176.794 176.300 -0.812 0.000 1.074 346 D CA -0.254 53.380 54.000 -0.610 0.000 0.838 346 D CB 1.985 42.574 40.800 -0.350 0.000 1.067 346 D HN 0.662 nan 8.370 nan 0.000 0.511 347 T N 0.071 113.941 114.554 -1.140 0.000 3.366 347 T HA 0.030 4.380 4.350 0.000 0.000 0.249 347 T C 1.195 175.455 174.700 -0.733 0.000 1.028 347 T CA 0.542 61.686 62.100 -1.593 0.000 0.938 347 T CB -0.384 67.434 68.868 -1.750 0.000 1.046 347 T HN 0.363 nan 8.240 nan 0.000 0.587 348 T N -1.889 112.422 114.554 -0.404 0.000 2.978 348 T HA 0.313 4.663 4.350 0.000 0.000 0.248 348 T C -1.233 173.430 174.700 -0.062 0.000 1.018 348 T CA -0.385 61.614 62.100 -0.169 0.000 1.026 348 T CB -0.739 68.071 68.868 -0.096 0.000 1.032 348 T HN 0.386 nan 8.240 nan 0.000 0.485 349 P HA 0.243 nan 4.420 nan 0.000 0.273 349 P C -0.569 176.762 177.300 0.051 0.000 1.250 349 P CA 0.041 63.139 63.100 -0.003 0.000 0.793 349 P CB 0.688 32.392 31.700 0.008 0.000 1.011 350 D N -2.245 118.176 120.400 0.034 0.000 2.336 350 D HA -0.058 4.582 4.640 0.000 0.000 0.229 350 D C 1.135 177.471 176.300 0.060 0.000 1.061 350 D CA 0.321 54.350 54.000 0.048 0.000 0.875 350 D CB -0.846 39.968 40.800 0.023 0.000 0.904 350 D HN 0.361 nan 8.370 nan 0.000 0.525 351 T N -3.388 111.214 114.554 0.080 0.000 3.081 351 T HA 0.101 4.451 4.350 0.000 0.000 0.250 351 T C 0.168 174.945 174.700 0.128 0.000 1.100 351 T CA -0.577 61.571 62.100 0.081 0.000 1.038 351 T CB -0.483 68.431 68.868 0.076 0.000 0.962 351 T HN 0.126 nan 8.240 nan 0.000 0.516 352 F N 4.018 123.960 119.950 -0.014 0.000 2.334 352 F HA 0.504 5.031 4.527 0.000 0.000 0.365 352 F C -0.120 175.679 175.800 -0.001 0.000 1.124 352 F CA -1.688 56.302 58.000 -0.018 0.000 1.166 352 F CB 0.837 39.790 39.000 -0.079 0.000 1.355 352 F HN 0.052 nan 8.300 nan 0.000 0.532 353 V N 6.018 125.741 119.914 -0.318 0.000 2.546 353 V HA 0.348 4.468 4.120 0.000 0.000 0.260 353 V C -2.127 173.791 176.094 -0.294 0.000 0.933 353 V CA -1.142 61.017 62.300 -0.236 0.000 0.994 353 V CB 0.527 32.312 31.823 -0.064 0.000 1.160 353 V HN 0.467 nan 8.190 nan 0.000 0.523 354 P HA -0.230 nan 4.420 nan 0.000 0.219 354 P C 1.354 178.552 177.300 -0.171 0.000 1.146 354 P CA 1.722 64.505 63.100 -0.528 0.000 0.808 354 P CB 0.060 31.109 31.700 -1.084 0.000 0.779 355 H N 0.662 119.683 119.070 -0.081 0.000 2.387 355 H HA -0.001 4.555 4.556 0.000 0.000 0.299 355 H C 1.556 176.987 175.328 0.171 0.000 1.090 355 H CA 0.849 56.959 56.048 0.104 0.000 1.332 355 H CB -0.083 29.717 29.762 0.064 0.000 1.386 355 H HN 0.099 nan 8.280 nan 0.000 0.516 356 L N -0.016 121.140 121.223 -0.112 0.000 2.611 356 L HA 0.157 4.497 4.340 0.000 0.000 0.229 356 L C 1.443 178.290 176.870 -0.039 0.000 1.137 356 L CA 0.549 55.288 54.840 -0.169 0.000 0.901 356 L CB 0.357 42.347 42.059 -0.115 0.000 1.098 356 L HN 0.561 nan 8.230 nan 0.000 0.456 357 G N -0.025 108.825 108.800 0.083 0.000 2.136 357 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 357 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 357 G C 0.094 174.999 174.900 0.009 0.000 0.989 357 G CA 0.266 45.436 45.100 0.117 0.000 0.682 357 G HN 0.350 nan 8.290 nan 0.000 0.522 358 S N -0.497 115.173 115.700 -0.049 0.000 2.546 358 S HA 0.819 5.289 4.470 0.000 0.000 0.274 358 S C -0.304 174.256 174.600 -0.066 0.000 1.121 358 S CA -0.206 57.973 58.200 -0.036 0.000 0.887 358 S CB 2.160 65.352 63.200 -0.014 0.000 1.094 358 S HN 1.250 nan 8.310 nan 0.000 0.474 359 I N -0.125 120.452 120.570 0.012 0.000 2.827 359 I HA 0.513 4.683 4.170 0.000 0.000 0.298 359 I C -0.526 175.685 176.117 0.157 0.000 1.235 359 I CA -1.168 60.189 61.300 0.095 0.000 1.021 359 I CB 1.878 40.012 38.000 0.223 0.000 1.259 359 I HN 0.535 nan 8.210 nan 0.000 0.427 360 Q N 4.080 123.996 119.800 0.192 0.000 2.263 360 Q HA 0.271 4.611 4.340 0.000 0.000 0.289 360 Q C -0.419 175.703 176.000 0.203 0.000 1.061 360 Q CA 0.042 55.938 55.803 0.154 0.000 0.927 360 Q CB 1.164 29.979 28.738 0.128 0.000 1.154 360 Q HN 0.794 nan 8.270 nan 0.000 0.378 361 A N 3.958 126.843 122.820 0.109 0.000 2.354 361 A HA 0.123 4.443 4.320 0.000 0.000 0.281 361 A C 0.330 177.988 177.584 0.124 0.000 1.174 361 A CA -0.413 51.658 52.037 0.056 0.000 0.828 361 A CB -0.295 18.683 19.000 -0.036 0.000 1.099 361 A HN 0.953 nan 8.150 nan 0.000 0.516 362 N N 2.264 121.110 118.700 0.243 0.000 2.994 362 N HA 0.341 5.081 4.740 0.000 0.000 0.306 362 N C 0.963 176.535 175.510 0.103 0.000 1.348 362 N CA 0.477 53.623 53.050 0.160 0.000 1.109 362 N CB -0.138 38.438 38.487 0.148 0.000 1.415 362 N HN 1.046 nan 8.380 nan 0.000 0.529 363 G N 0.638 109.471 108.800 0.055 0.000 2.201 363 G HA2 -0.186 3.774 3.960 0.000 0.000 0.212 363 G HA3 -0.186 3.774 3.960 0.000 0.000 0.212 363 G C 0.031 174.928 174.900 -0.005 0.000 0.994 363 G CA -0.552 44.567 45.100 0.031 0.000 0.644 363 G HN 0.326 nan 8.290 nan 0.000 0.508 364 I N 2.774 123.307 120.570 -0.062 0.000 2.517 364 I HA 0.385 4.555 4.170 0.000 0.000 0.285 364 I C 1.535 177.584 176.117 -0.114 0.000 1.106 364 I CA 0.287 61.472 61.300 -0.191 0.000 1.402 364 I CB -0.051 37.649 38.000 -0.499 0.000 1.399 364 I HN 0.175 nan 8.210 nan 0.000 0.535 365 G N 4.441 113.229 108.800 -0.021 0.000 2.599 365 G HA2 0.186 4.146 3.960 0.000 0.000 0.264 365 G HA3 0.186 4.146 3.960 0.000 0.000 0.264 365 G C 0.172 175.141 174.900 0.116 0.000 1.200 365 G CA -0.395 44.732 45.100 0.045 0.000 0.896 365 G HN 0.655 nan 8.290 nan 0.000 0.536 366 S N -0.832 114.918 115.700 0.082 0.000 2.571 366 S HA 0.449 4.920 4.470 0.000 0.000 0.298 366 S C 0.710 175.364 174.600 0.091 0.000 1.280 366 S CA 1.097 59.347 58.200 0.083 0.000 1.052 366 S CB -0.324 62.900 63.200 0.040 0.000 0.799 366 S HN 2.186 nan 8.310 nan 0.000 0.501 367 G N 3.336 112.178 108.800 0.071 0.000 2.359 367 G HA2 0.063 4.023 3.960 0.000 0.000 0.314 367 G HA3 0.063 4.023 3.960 0.000 0.000 0.314 367 G C -1.377 173.442 174.900 -0.135 0.000 1.364 367 G CA -0.826 44.188 45.100 -0.143 0.000 0.978 367 G HN 0.827 nan 8.290 nan 0.000 0.615 368 N N -0.243 118.253 118.700 -0.339 0.000 2.421 368 N HA 0.690 5.430 4.740 0.000 0.000 0.285 368 N C -1.337 173.934 175.510 -0.398 0.000 1.027 368 N CA -0.228 52.716 53.050 -0.177 0.000 0.918 368 N CB 1.152 39.595 38.487 -0.074 0.000 1.152 368 N HN 0.421 nan 8.380 nan 0.000 0.485 369 Y N 0.691 120.919 120.300 -0.119 0.000 2.581 369 Y HA 0.492 5.042 4.550 0.000 0.000 0.345 369 Y C -0.298 175.508 175.900 -0.156 0.000 1.036 369 Y CA -0.847 57.154 58.100 -0.166 0.000 1.042 369 Y CB 1.853 40.212 38.460 -0.168 0.000 1.289 369 Y HN 0.070 nan 8.280 nan 0.000 0.471 370 V N 1.585 121.477 119.914 -0.037 0.000 2.525 370 V HA 0.829 4.949 4.120 0.000 0.000 0.299 370 V C -0.174 175.889 176.094 -0.051 0.000 1.034 370 V CA -0.560 61.690 62.300 -0.083 0.000 0.863 370 V CB 1.581 33.272 31.823 -0.220 0.000 0.999 370 V HN 0.928 nan 8.190 nan 0.000 0.423 371 G N 3.326 112.110 108.800 -0.025 0.000 2.519 371 G HA2 0.757 4.717 3.960 0.000 0.000 0.307 371 G HA3 0.757 4.717 3.960 0.000 0.000 0.307 371 G C -1.435 173.436 174.900 -0.048 0.000 1.266 371 G CA -0.622 44.468 45.100 -0.016 0.000 0.970 371 G HN 0.586 nan 8.290 nan 0.000 0.481 372 V N 1.234 121.119 119.914 -0.048 0.000 2.823 372 V HA 0.435 4.555 4.120 0.000 0.000 0.312 372 V C -0.198 175.834 176.094 -0.102 0.000 1.072 372 V CA -1.045 61.205 62.300 -0.084 0.000 0.937 372 V CB 1.798 33.589 31.823 -0.053 0.000 1.013 372 V HN 0.743 nan 8.190 nan 0.000 0.430 373 L N 2.771 123.882 121.223 -0.186 0.000 2.513 373 L HA 0.206 4.546 4.340 0.000 0.000 0.272 373 L C 1.258 178.074 176.870 -0.091 0.000 1.187 373 L CA 1.270 55.977 54.840 -0.223 0.000 0.895 373 L CB 1.084 42.925 42.059 -0.363 0.000 1.147 373 L HN 0.886 nan 8.230 nan 0.000 0.483 374 S N 5.441 121.126 115.700 -0.025 0.000 2.517 374 S HA 0.285 4.755 4.470 0.000 0.000 0.228 374 S C -0.390 174.379 174.600 0.282 0.000 1.060 374 S CA 0.168 58.452 58.200 0.140 0.000 0.937 374 S CB 0.163 63.522 63.200 0.265 0.000 0.840 374 S HN 0.728 nan 8.310 nan 0.000 0.546 375 W N 1.266 122.606 121.300 0.066 0.000 3.066 375 W HA 0.565 5.225 4.660 0.000 0.000 0.330 375 W C -1.523 175.116 176.519 0.200 0.000 1.253 375 W CA -1.464 55.945 57.345 0.106 0.000 1.187 375 W CB 0.084 29.599 29.460 0.091 0.000 1.434 375 W HN 0.191 nan 8.180 nan 0.000 0.572 376 I N 0.589 121.357 120.570 0.330 0.000 3.264 376 I HA 0.932 5.102 4.170 0.000 0.000 0.309 376 I C -0.186 176.117 176.117 0.310 0.000 1.099 376 I CA -0.972 60.391 61.300 0.105 0.000 0.989 376 I CB 2.099 40.079 38.000 -0.034 0.000 1.250 376 I HN 0.545 nan 8.210 nan 0.000 0.478 377 S N 0.191 115.930 115.700 0.065 0.000 2.643 377 S HA 0.654 5.124 4.470 0.000 0.000 0.270 377 S C -3.152 171.402 174.600 -0.076 0.000 1.166 377 S CA -1.268 57.030 58.200 0.164 0.000 0.815 377 S CB 1.078 64.500 63.200 0.369 0.000 1.139 377 S HN 0.536 nan 8.310 nan 0.000 0.472 378 P HA 0.313 nan 4.420 nan 0.000 0.268 378 P C -2.638 174.585 177.300 -0.128 0.000 1.208 378 P CA -0.736 62.318 63.100 -0.077 0.000 0.777 378 P CB -0.622 31.079 31.700 0.002 0.000 0.875 379 P HA 0.051 nan 4.420 nan 0.000 0.268 379 P C 0.518 177.697 177.300 -0.201 0.000 1.204 379 P CA 0.604 63.583 63.100 -0.202 0.000 0.768 379 P CB 0.282 31.881 31.700 -0.169 0.000 0.842 380 S N 1.512 117.038 115.700 -0.290 0.000 2.387 380 S HA -0.132 4.338 4.470 0.000 0.000 0.226 380 S C 1.318 175.622 174.600 -0.492 0.000 1.026 380 S CA 1.188 59.150 58.200 -0.397 0.000 0.972 380 S CB -0.541 62.341 63.200 -0.530 0.000 0.814 380 S HN 0.593 nan 8.310 nan 0.000 0.477 381 H N -0.249 118.747 119.070 -0.122 0.000 2.604 381 H HA 0.243 4.799 4.556 0.000 0.000 0.273 381 H C -1.714 173.568 175.328 -0.078 0.000 0.971 381 H CA -0.316 55.675 56.048 -0.094 0.000 1.249 381 H CB -1.183 28.520 29.762 -0.099 0.000 1.449 381 H HN 0.225 nan 8.280 nan 0.000 0.512 382 P HA 0.019 nan 4.420 nan 0.000 0.230 382 P C -0.098 177.196 177.300 -0.009 0.000 1.791 382 P CA 0.092 63.191 63.100 -0.002 0.000 1.020 382 P CB -0.248 31.434 31.700 -0.030 0.000 1.977 383 S N 2.348 118.056 115.700 0.013 0.000 4.004 383 S HA -0.040 4.430 4.470 0.000 0.000 0.480 383 S C 1.772 176.367 174.600 -0.007 0.000 1.098 383 S CA 1.491 59.693 58.200 0.003 0.000 1.033 383 S CB -1.077 62.139 63.200 0.026 0.000 0.714 383 S HN 0.818 nan 8.310 nan 0.000 0.501 384 G N 3.575 112.364 108.800 -0.017 0.000 2.234 384 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 384 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 384 G C 0.386 175.281 174.900 -0.008 0.000 0.987 384 G CA 0.328 45.423 45.100 -0.009 0.000 0.625 384 G HN 0.990 nan 8.290 nan 0.000 0.532 385 S N 1.176 116.866 115.700 -0.017 0.000 2.572 385 S HA 0.430 4.900 4.470 0.000 0.000 0.267 385 S C 0.550 175.140 174.600 -0.015 0.000 1.361 385 S CA -0.001 58.189 58.200 -0.016 0.000 1.009 385 S CB 0.855 64.039 63.200 -0.028 0.000 0.888 385 S HN 0.493 nan 8.310 nan 0.000 0.553 386 Q N 0.517 120.314 119.800 -0.005 0.000 2.204 386 Q HA 0.413 4.753 4.340 0.000 0.000 0.254 386 Q C -0.405 175.578 176.000 -0.028 0.000 0.981 386 Q CA -0.723 55.084 55.803 0.006 0.000 0.897 386 Q CB 0.907 29.667 28.738 0.037 0.000 1.273 386 Q HN 0.439 nan 8.270 nan 0.000 0.464 387 V N 2.138 122.017 119.914 -0.058 0.000 2.540 387 V HA -0.066 4.054 4.120 0.000 0.000 0.297 387 V C -0.033 176.026 176.094 -0.059 0.000 1.024 387 V CA 0.536 62.737 62.300 -0.166 0.000 1.105 387 V CB 0.333 31.874 31.823 -0.470 0.000 0.938 387 V HN 0.638 nan 8.190 nan 0.000 0.482 388 D N 4.505 124.878 120.400 -0.044 0.000 2.363 388 D HA 0.286 4.926 4.640 0.000 0.000 0.258 388 D C 0.588 176.901 176.300 0.022 0.000 1.259 388 D CA -0.398 53.639 54.000 0.062 0.000 0.921 388 D CB 0.866 41.722 40.800 0.092 0.000 1.201 388 D HN 0.375 nan 8.370 nan 0.000 0.524 389 L N 1.926 123.096 121.223 -0.089 0.000 2.622 389 L HA 0.085 4.425 4.340 0.000 0.000 0.233 389 L C 0.936 177.600 176.870 -0.345 0.000 1.156 389 L CA 0.270 54.956 54.840 -0.258 0.000 0.866 389 L CB -0.095 41.736 42.059 -0.380 0.000 0.980 389 L HN 0.460 nan 8.230 nan 0.000 0.448 390 W N 0.420 121.720 121.300 -0.000 0.000 3.047 390 W HA 0.053 4.713 4.660 0.000 0.000 0.250 390 W C 1.208 177.851 176.519 0.208 0.000 1.314 390 W CA -0.200 57.217 57.345 0.119 0.000 1.540 390 W CB -0.060 29.415 29.460 0.024 0.000 1.127 390 W HN -0.068 nan 8.180 nan 0.000 0.679 391 K N 0.501 121.044 120.400 0.238 0.000 2.109 391 K HA 0.516 4.836 4.320 0.000 0.000 0.243 391 K C -0.480 176.224 176.600 0.174 0.000 1.006 391 K CA -0.764 55.638 56.287 0.190 0.000 0.917 391 K CB 1.658 34.221 32.500 0.105 0.000 1.081 391 K HN -0.218 nan 8.250 nan 0.000 0.468 392 I N 2.138 122.811 120.570 0.171 0.000 2.646 392 I HA 0.356 4.526 4.170 0.000 0.000 0.299 392 I C -2.168 173.991 176.117 0.070 0.000 1.036 392 I CA -2.662 58.750 61.300 0.186 0.000 1.074 392 I CB 2.345 40.520 38.000 0.290 0.000 1.258 392 I HN 0.508 nan 8.210 nan 0.000 0.430 393 P HA 0.101 nan 4.420 nan 0.000 0.275 393 P C -1.196 175.994 177.300 -0.183 0.000 1.266 393 P CA -0.388 62.617 63.100 -0.158 0.000 0.793 393 P CB 0.488 32.110 31.700 -0.129 0.000 1.074 394 N N -0.499 118.169 118.700 -0.054 0.000 2.868 394 N HA 0.086 4.826 4.740 0.000 0.000 0.252 394 N C 0.704 176.311 175.510 0.162 0.000 1.130 394 N CA -0.199 52.894 53.050 0.072 0.000 1.026 394 N CB -0.787 37.745 38.487 0.074 0.000 1.335 394 N HN 0.222 nan 8.380 nan 0.000 0.516 395 Y N 0.888 121.289 120.300 0.168 0.000 2.128 395 Y HA -0.030 4.520 4.550 0.000 0.000 0.284 395 Y C 1.888 177.794 175.900 0.009 0.000 1.154 395 Y CA 1.265 59.389 58.100 0.039 0.000 1.149 395 Y CB -0.487 37.987 38.460 0.024 0.000 0.976 395 Y HN 0.397 nan 8.280 nan 0.000 0.505 396 G N -0.446 108.488 108.800 0.223 0.000 2.547 396 G HA2 0.410 4.370 3.960 0.000 0.000 0.291 396 G HA3 0.410 4.370 3.960 0.000 0.000 0.291 396 G C -0.234 174.739 174.900 0.121 0.000 1.211 396 G CA -0.176 45.035 45.100 0.184 0.000 0.950 396 G HN 0.269 nan 8.290 nan 0.000 0.504 403 T N -2.119 112.102 114.554 -0.555 0.000 3.186 403 T HA 0.330 4.680 4.350 0.000 0.000 0.257 403 T C 0.507 174.838 174.700 -0.614 0.000 1.029 403 T CA 0.614 62.146 62.100 -0.947 0.000 0.916 403 T CB -1.055 67.446 68.868 -0.612 0.000 1.041 403 T HN 1.088 nan 8.240 nan 0.000 0.562 404 H N 0.126 119.087 119.070 -0.182 0.000 2.756 404 H HA -0.106 4.450 4.556 0.000 0.000 0.315 404 H C -0.324 174.950 175.328 -0.089 0.000 1.210 404 H CA -0.085 55.915 56.048 -0.080 0.000 1.150 404 H CB -2.405 27.342 29.762 -0.025 0.000 1.463 404 H HN 0.453 nan 8.280 nan 0.000 0.427 405 L N 0.545 121.745 121.223 -0.038 0.000 2.426 405 L HA 0.334 4.674 4.340 0.000 0.000 0.271 405 L C 1.223 178.103 176.870 0.016 0.000 1.169 405 L CA 0.112 54.929 54.840 -0.038 0.000 0.836 405 L CB 0.555 42.606 42.059 -0.013 0.000 1.112 405 L HN 0.514 nan 8.230 nan 0.000 0.465 406 A N 5.034 127.867 122.820 0.021 0.000 2.483 406 A HA 0.362 4.682 4.320 0.000 0.000 0.238 406 A C -2.197 175.403 177.584 0.028 0.000 1.070 406 A CA -0.993 51.068 52.037 0.040 0.000 0.770 406 A CB -0.488 18.545 19.000 0.055 0.000 1.008 406 A HN 0.462 nan 8.150 nan 0.000 0.497 407 P HA 0.102 nan 4.420 nan 0.000 0.268 407 P C 0.086 177.343 177.300 -0.072 0.000 1.208 407 P CA 0.086 63.187 63.100 0.000 0.000 0.777 407 P CB 0.479 32.198 31.700 0.030 0.000 0.875 408 S N 0.322 115.916 115.700 -0.175 0.000 2.632 408 S HA 0.397 4.867 4.470 0.000 0.000 0.267 408 S C -0.143 174.132 174.600 -0.541 0.000 1.276 408 S CA -0.730 57.269 58.200 -0.335 0.000 0.998 408 S CB 0.432 63.405 63.200 -0.377 0.000 0.953 408 S HN 0.171 nan 8.310 nan 0.000 0.547 409 V N 2.324 121.916 119.914 -0.536 0.000 2.394 409 V HA 0.381 4.501 4.120 0.000 0.000 0.282 409 V C -1.224 174.491 176.094 -0.633 0.000 1.031 409 V CA -0.605 61.371 62.300 -0.540 0.000 0.881 409 V CB -0.020 31.528 31.823 -0.458 0.000 0.982 409 V HN 0.812 nan 8.190 nan 0.000 0.451 410 Y N 4.796 124.915 120.300 -0.303 0.000 2.377 410 Y HA 0.535 5.085 4.550 0.000 0.000 0.339 410 Y C -2.187 173.492 175.900 -0.369 0.000 1.011 410 Y CA -3.166 54.782 58.100 -0.252 0.000 1.093 410 Y CB 1.197 39.581 38.460 -0.125 0.000 1.201 410 Y HN 0.463 nan 8.280 nan 0.000 0.455 411 P HA 0.074 nan 4.420 nan 0.000 0.271 411 P C -1.739 175.514 177.300 -0.078 0.000 1.220 411 P CA -1.076 61.923 63.100 -0.168 0.000 0.768 411 P CB 0.596 32.242 31.700 -0.089 0.000 0.848 412 P HA -0.104 nan 4.420 nan 0.000 0.222 412 P C 0.760 178.160 177.300 0.168 0.000 1.147 412 P CA 1.425 64.547 63.100 0.037 0.000 0.790 412 P CB -0.080 31.626 31.700 0.011 0.000 0.780 413 G N 1.065 109.898 108.800 0.055 0.000 2.484 413 G HA2 -0.212 3.748 3.960 0.000 0.000 0.225 413 G HA3 -0.212 3.748 3.960 0.000 0.000 0.225 413 G C -0.095 174.837 174.900 0.054 0.000 1.250 413 G CA -0.139 45.022 45.100 0.100 0.000 0.926 413 G HN 0.352 nan 8.290 nan 0.000 0.581 414 F N -0.458 119.466 119.950 -0.042 0.000 2.667 414 F HA 0.153 4.680 4.527 0.000 0.000 0.195 414 F C 1.783 177.570 175.800 -0.021 0.000 1.054 414 F CA 1.430 59.411 58.000 -0.032 0.000 0.827 414 F CB -1.707 37.268 39.000 -0.041 0.000 0.671 414 F HN 2.635 nan 8.300 nan 0.000 0.845 415 G N -0.597 108.111 108.800 -0.154 0.000 2.225 415 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 415 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 415 G C 0.074 174.816 174.900 -0.264 0.000 0.988 415 G CA 0.170 45.156 45.100 -0.192 0.000 0.625 415 G HN 0.781 nan 8.290 nan 0.000 0.527 416 E N 0.290 120.257 120.200 -0.389 0.000 2.200 416 E HA 0.516 4.866 4.350 0.000 0.000 0.283 416 E C -0.297 176.208 176.600 -0.159 0.000 1.015 416 E CA -0.518 55.704 56.400 -0.297 0.000 0.819 416 E CB 2.239 31.707 29.700 -0.387 0.000 1.081 416 E HN 0.102 nan 8.360 nan 0.000 0.397 417 V N 4.789 124.638 119.914 -0.108 0.000 2.483 417 V HA 0.240 4.360 4.120 0.000 0.000 0.295 417 V C 0.155 176.232 176.094 -0.029 0.000 1.035 417 V CA -0.734 61.531 62.300 -0.058 0.000 0.896 417 V CB 1.408 33.206 31.823 -0.043 0.000 0.986 417 V HN 0.586 nan 8.190 nan 0.000 0.447 418 L N 4.573 125.779 121.223 -0.029 0.000 2.456 418 L HA 0.298 4.638 4.340 0.000 0.000 0.272 418 L C -0.250 176.557 176.870 -0.107 0.000 1.189 418 L CA -0.032 54.740 54.840 -0.112 0.000 0.846 418 L CB 0.880 42.813 42.059 -0.210 0.000 1.111 418 L HN 0.349 nan 8.230 nan 0.000 0.475 419 V N 3.295 123.081 119.914 -0.213 0.000 2.472 419 V HA 0.437 4.557 4.120 0.000 0.000 0.290 419 V C -0.323 175.446 176.094 -0.540 0.000 1.037 419 V CA -0.425 61.758 62.300 -0.195 0.000 0.908 419 V CB 1.474 33.248 31.823 -0.080 0.000 0.985 419 V HN 0.359 nan 8.190 nan 0.000 0.454 420 F N 2.922 122.791 119.950 -0.135 0.000 2.546 420 F HA 0.671 5.198 4.527 0.000 0.000 0.320 420 F C -0.432 175.176 175.800 -0.320 0.000 1.076 420 F CA -0.749 57.210 58.000 -0.069 0.000 0.928 420 F CB 1.781 40.905 39.000 0.207 0.000 1.189 420 F HN 0.278 nan 8.300 nan 0.000 0.465 421 F N 2.923 123.009 119.950 0.228 0.000 2.385 421 F HA 0.531 5.058 4.527 0.000 0.000 0.360 421 F C 0.023 175.881 175.800 0.097 0.000 1.122 421 F CA -0.651 57.419 58.000 0.117 0.000 1.090 421 F CB 1.109 40.127 39.000 0.029 0.000 1.150 421 F HN 0.231 nan 8.300 nan 0.000 0.472 422 M N 2.074 121.784 119.600 0.185 0.000 2.444 422 M HA 0.570 5.050 4.480 0.000 0.000 0.319 422 M C -0.362 175.987 176.300 0.080 0.000 1.183 422 M CA 0.118 55.479 55.300 0.101 0.000 1.032 422 M CB 1.733 34.385 32.600 0.087 0.000 1.569 422 M HN 0.499 nan 8.290 nan 0.000 0.468 423 S N 0.685 116.405 115.700 0.034 0.000 2.579 423 S HA 0.544 5.014 4.470 0.000 0.000 0.272 423 S C -1.361 173.250 174.600 0.019 0.000 1.141 423 S CA -1.208 57.009 58.200 0.027 0.000 0.843 423 S CB 1.853 65.059 63.200 0.011 0.000 1.122 423 S HN 0.472 nan 8.310 nan 0.000 0.468 424 K N 1.288 121.704 120.400 0.025 0.000 2.201 424 K HA 0.465 4.786 4.320 0.000 0.000 0.278 424 K C -0.818 175.805 176.600 0.038 0.000 1.027 424 K CA -0.480 55.825 56.287 0.031 0.000 0.909 424 K CB 1.173 33.685 32.500 0.021 0.000 1.062 424 K HN 0.490 nan 8.250 nan 0.000 0.465 425 M N 4.907 124.551 119.600 0.072 0.000 2.114 425 M HA 0.306 4.786 4.480 0.000 0.000 0.332 425 M C -2.568 173.831 176.300 0.164 0.000 1.014 425 M CA -2.028 53.334 55.300 0.104 0.000 0.956 425 M CB 1.229 33.893 32.600 0.106 0.000 1.551 425 M HN 0.214 nan 8.290 nan 0.000 0.427 426 P HA 0.424 nan 4.420 nan 0.000 0.264 426 P C -0.350 177.129 177.300 0.299 0.000 1.179 426 P CA 0.366 63.554 63.100 0.147 0.000 0.763 426 P CB 0.406 32.190 31.700 0.140 0.000 0.806 427 G N 2.897 111.807 108.800 0.182 0.000 2.350 427 G HA2 0.143 4.103 3.960 0.000 0.000 0.304 427 G HA3 0.143 4.103 3.960 0.000 0.000 0.304 427 G C -2.933 171.983 174.900 0.028 0.000 1.421 427 G CA -0.849 44.458 45.100 0.344 0.000 0.934 427 G HN 0.333 nan 8.290 nan 0.000 0.632 428 P HA 0.326 nan 4.420 nan 0.000 0.286 428 P C 0.634 177.826 177.300 -0.180 0.000 1.577 428 P CA 1.247 64.334 63.100 -0.020 0.000 0.805 428 P CB -0.065 31.697 31.700 0.102 0.000 1.706 429 G N -0.995 107.416 108.800 -0.648 0.000 2.506 429 G HA2 0.443 4.403 3.960 0.000 0.000 0.292 429 G HA3 0.443 4.403 3.960 0.000 0.000 0.292 429 G C -1.427 172.906 174.900 -0.944 0.000 1.425 429 G CA -0.349 44.239 45.100 -0.854 0.000 0.788 429 G HN 0.014 nan 8.290 nan 0.000 0.490 430 A N 0.537 123.069 122.820 -0.480 0.000 3.056 430 A HA 0.591 4.911 4.320 0.000 0.000 0.274 430 A C -0.316 177.217 177.584 -0.085 0.000 1.661 430 A CA -0.410 51.485 52.037 -0.237 0.000 1.363 430 A CB -1.134 17.812 19.000 -0.089 0.000 1.139 430 A HN 0.493 nan 8.150 nan 0.000 0.598 431 Y N 0.729 121.045 120.300 0.026 0.000 2.402 431 Y HA 0.180 4.730 4.550 0.000 0.000 0.333 431 Y C 0.490 176.386 175.900 -0.006 0.000 1.076 431 Y CA -0.248 57.861 58.100 0.015 0.000 1.299 431 Y CB 0.709 39.181 38.460 0.021 0.000 1.197 431 Y HN 0.600 nan 8.280 nan 0.000 0.517 432 N N 3.288 122.076 118.700 0.146 0.000 2.399 432 N HA 0.322 5.062 4.740 0.000 0.000 0.280 432 N C -1.768 173.688 175.510 -0.090 0.000 1.008 432 N CA -0.725 52.349 53.050 0.040 0.000 0.894 432 N CB 1.486 40.011 38.487 0.064 0.000 1.273 432 N HN 0.349 nan 8.380 nan 0.000 0.486 433 L N 5.097 126.245 121.223 -0.125 0.000 2.264 433 L HA 0.647 4.987 4.340 0.000 0.000 0.289 433 L C -2.546 174.150 176.870 -0.290 0.000 1.044 433 L CA -1.927 52.758 54.840 -0.259 0.000 0.807 433 L CB 0.619 42.562 42.059 -0.193 0.000 1.192 433 L HN 0.448 nan 8.230 nan 0.000 0.425 434 P HA 0.498 nan 4.420 nan 0.000 0.287 434 P C -1.630 175.551 177.300 -0.198 0.000 1.279 434 P CA -0.637 62.261 63.100 -0.337 0.000 0.867 434 P CB 1.893 33.091 31.700 -0.837 0.000 1.127 435 C N 0.371 119.814 119.300 0.238 0.000 3.170 435 C HA 0.452 4.912 4.460 0.000 0.000 0.319 435 C C 1.596 176.936 174.990 0.583 0.000 1.260 435 C CA -0.740 58.473 59.018 0.325 0.000 1.374 435 C CB 0.044 27.857 27.740 0.121 0.000 1.739 435 C HN 0.524 nan 8.230 nan 0.000 0.479 436 L N 0.724 122.272 121.223 0.542 0.000 2.109 436 L HA 0.189 4.529 4.340 0.000 0.000 0.207 436 L C 0.397 177.478 176.870 0.351 0.000 1.086 436 L CA 1.294 56.346 54.840 0.353 0.000 0.760 436 L CB -0.273 41.944 42.059 0.263 0.000 0.910 436 L HN 0.634 nan 8.230 nan 0.000 0.437 437 L N -1.760 119.549 121.223 0.143 0.000 2.434 437 L HA 0.434 4.774 4.340 0.000 0.000 0.260 437 L C -2.613 174.025 176.870 -0.386 0.000 0.983 437 L CA -1.982 52.718 54.840 -0.232 0.000 0.820 437 L CB 2.304 44.338 42.059 -0.042 0.000 1.361 437 L HN -0.358 nan 8.230 nan 0.000 0.410 438 P HA 0.092 nan 4.420 nan 0.000 0.275 438 P C -0.136 177.076 177.300 -0.147 0.000 1.227 438 P CA -0.292 62.523 63.100 -0.477 0.000 0.781 438 P CB 0.962 32.258 31.700 -0.674 0.000 0.906 439 Q N 3.168 122.933 119.800 -0.059 0.000 2.133 439 Q HA -0.262 4.079 4.340 0.000 0.000 0.208 439 Q C 1.507 177.541 176.000 0.056 0.000 0.991 439 Q CA 2.031 57.840 55.803 0.009 0.000 0.867 439 Q CB -0.475 28.267 28.738 0.007 0.000 0.911 439 Q HN 0.422 nan 8.270 nan 0.000 0.417 440 E N -1.181 119.065 120.200 0.078 0.000 2.268 440 E HA -0.187 4.163 4.350 0.000 0.000 0.195 440 E C 1.635 178.344 176.600 0.180 0.000 0.995 440 E CA 0.873 57.343 56.400 0.116 0.000 0.836 440 E CB -0.624 29.143 29.700 0.112 0.000 0.763 440 E HN 0.479 nan 8.360 nan 0.000 0.491 441 Y N 1.052 121.317 120.300 -0.058 0.000 2.293 441 Y HA 0.000 4.551 4.550 0.000 0.000 0.291 441 Y C 2.278 178.184 175.900 0.011 0.000 1.137 441 Y CA 0.300 58.361 58.100 -0.065 0.000 1.202 441 Y CB -0.227 38.152 38.460 -0.134 0.000 0.990 441 Y HN -0.031 nan 8.280 nan 0.000 0.537 442 I N -0.939 119.732 120.570 0.168 0.000 2.193 442 I HA -0.280 3.890 4.170 0.000 0.000 0.240 442 I C 2.524 178.693 176.117 0.087 0.000 1.084 442 I CA 1.509 62.878 61.300 0.115 0.000 1.365 442 I CB -0.620 37.428 38.000 0.081 0.000 1.064 442 I HN 0.169 nan 8.210 nan 0.000 0.410 443 S N 0.004 115.747 115.700 0.071 0.000 2.382 443 S HA -0.300 4.170 4.470 0.000 0.000 0.228 443 S C 2.163 176.782 174.600 0.031 0.000 1.027 443 S CA 1.360 59.581 58.200 0.035 0.000 0.991 443 S CB -0.789 62.426 63.200 0.025 0.000 0.823 443 S HN 0.508 nan 8.310 nan 0.000 0.469 444 H N 1.798 120.843 119.070 -0.042 0.000 2.357 444 H HA 0.136 4.692 4.556 0.000 0.000 0.301 444 H C 1.981 177.251 175.328 -0.097 0.000 1.082 444 H CA 1.693 57.685 56.048 -0.093 0.000 1.342 444 H CB -0.353 29.313 29.762 -0.160 0.000 1.389 444 H HN 0.428 nan 8.280 nan 0.000 0.511 445 L N 0.125 121.435 121.223 0.145 0.000 2.109 445 L HA -0.060 4.280 4.340 0.000 0.000 0.207 445 L C 2.989 179.885 176.870 0.044 0.000 1.086 445 L CA 0.888 55.795 54.840 0.112 0.000 0.760 445 L CB -0.444 41.709 42.059 0.156 0.000 0.910 445 L HN 0.251 nan 8.230 nan 0.000 0.437 446 A N -1.224 121.614 122.820 0.029 0.000 2.014 446 A HA -0.165 4.155 4.320 0.000 0.000 0.218 446 A C 2.508 180.074 177.584 -0.030 0.000 1.163 446 A CA 1.731 53.774 52.037 0.010 0.000 0.652 446 A CB -0.375 18.631 19.000 0.010 0.000 0.808 446 A HN 0.355 nan 8.150 nan 0.000 0.449 447 S N -0.089 115.565 115.700 -0.077 0.000 2.362 447 S HA -0.048 4.422 4.470 0.000 0.000 0.221 447 S C 0.608 175.126 174.600 -0.137 0.000 1.032 447 S CA 0.562 58.691 58.200 -0.119 0.000 0.973 447 S CB -0.226 62.866 63.200 -0.181 0.000 0.849 447 S HN 0.513 nan 8.310 nan 0.000 0.465 448 E N 2.502 122.589 120.200 -0.188 0.000 1.964 448 E HA 0.158 4.508 4.350 0.000 0.000 0.264 448 E C -0.804 175.773 176.600 -0.039 0.000 1.120 448 E CA -0.083 56.225 56.400 -0.153 0.000 1.061 448 E CB 0.327 29.872 29.700 -0.258 0.000 1.190 448 E HN 0.594 nan 8.360 nan 0.000 0.459 449 Q N 1.050 120.841 119.800 -0.016 0.000 3.047 449 Q HA 0.200 4.540 4.340 0.000 0.000 0.273 449 Q C 0.157 176.183 176.000 0.043 0.000 1.243 449 Q CA -0.135 55.682 55.803 0.024 0.000 0.929 449 Q CB -0.003 28.740 28.738 0.009 0.000 1.721 449 Q HN 0.343 nan 8.270 nan 0.000 0.471 450 A N 1.867 124.738 122.820 0.086 0.000 2.492 450 A HA 0.221 4.541 4.320 0.000 0.000 0.254 450 A C -1.979 175.673 177.584 0.114 0.000 1.091 450 A CA -1.249 50.862 52.037 0.124 0.000 0.768 450 A CB 0.065 19.201 19.000 0.228 0.000 1.028 450 A HN 0.259 nan 8.150 nan 0.000 0.498 451 P HA 0.033 nan 4.420 nan 0.000 0.245 451 P C 0.253 177.504 177.300 -0.082 0.000 1.670 451 P CA 0.343 63.434 63.100 -0.014 0.000 1.146 451 P CB -0.399 31.291 31.700 -0.017 0.000 1.954 452 T N 2.046 116.530 114.554 -0.116 0.000 2.708 452 T HA 0.047 4.397 4.350 0.000 0.000 0.271 452 T C 0.533 174.711 174.700 -0.870 0.000 0.985 452 T CA -0.079 61.760 62.100 -0.436 0.000 1.229 452 T CB -0.410 68.220 68.868 -0.395 0.000 0.934 452 T HN -0.112 nan 8.240 nan 0.000 0.522 453 V N 4.986 124.078 119.914 -1.369 0.000 3.653 453 V HA 0.743 4.863 4.120 0.000 0.000 0.282 453 V C 1.644 176.782 176.094 -1.593 0.000 0.993 453 V CA -0.209 61.379 62.300 -1.186 0.000 0.986 453 V CB -0.082 31.231 31.823 -0.851 0.000 1.249 453 V HN 1.465 nan 8.190 nan 0.000 0.423 454 G N 0.878 109.222 108.800 -0.761 0.000 3.222 454 G HA2 -0.200 3.760 3.960 0.000 0.000 0.685 454 G HA3 -0.200 3.760 3.960 0.000 0.000 0.685 454 G C 0.224 174.962 174.900 -0.270 0.000 1.498 454 G CA 0.358 45.261 45.100 -0.330 0.000 1.195 454 G HN 0.987 nan 8.290 nan 0.000 0.602 455 E N 0.886 121.038 120.200 -0.080 0.000 2.482 455 E HA 0.398 4.748 4.350 0.000 0.000 0.196 455 E C 0.991 177.561 176.600 -0.049 0.000 1.047 455 E CA 0.757 57.133 56.400 -0.040 0.000 0.869 455 E CB 0.178 29.908 29.700 0.050 0.000 0.836 455 E HN 1.655 nan 8.360 nan 0.000 0.520 456 A N 0.835 123.653 122.820 -0.004 0.000 2.577 456 A HA 0.620 4.940 4.320 0.000 0.000 0.297 456 A C -1.492 176.167 177.584 0.125 0.000 1.060 456 A CA -0.423 51.540 52.037 -0.124 0.000 0.697 456 A CB 1.543 20.346 19.000 -0.330 0.000 1.281 456 A HN 0.164 nan 8.150 nan 0.000 0.402 457 A N 1.437 124.288 122.820 0.051 0.000 2.249 457 A HA 0.616 4.936 4.320 0.000 0.000 0.314 457 A C -0.416 177.133 177.584 -0.057 0.000 1.290 457 A CA -0.439 51.602 52.037 0.007 0.000 0.893 457 A CB 0.289 19.206 19.000 -0.138 0.000 1.165 457 A HN 1.845 nan 8.150 nan 0.000 0.530 458 L N 4.472 125.594 121.223 -0.170 0.000 2.369 458 L HA 0.546 4.886 4.340 0.000 0.000 0.279 458 L C -0.685 176.094 176.870 -0.151 0.000 1.108 458 L CA 0.431 55.184 54.840 -0.145 0.000 0.852 458 L CB -0.179 41.703 42.059 -0.296 0.000 1.169 458 L HN 0.591 nan 8.230 nan 0.000 0.452 459 L N 4.920 126.197 121.223 0.091 0.000 2.303 459 L HA 0.586 4.926 4.340 0.000 0.000 0.266 459 L C -0.526 176.591 176.870 0.412 0.000 1.011 459 L CA -0.880 54.072 54.840 0.187 0.000 0.818 459 L CB 1.753 44.006 42.059 0.323 0.000 1.326 459 L HN 0.554 nan 8.230 nan 0.000 0.435 460 H N -0.261 118.973 119.070 0.272 0.000 2.529 460 H HA 0.279 4.835 4.556 0.000 0.000 0.348 460 H C -1.609 173.889 175.328 0.285 0.000 1.079 460 H CA -0.671 55.538 56.048 0.267 0.000 1.198 460 H CB 2.553 32.390 29.762 0.125 0.000 1.521 460 H HN 0.454 nan 8.280 nan 0.000 0.514 461 Y N 4.726 125.147 120.300 0.201 0.000 2.404 461 Y HA 0.309 4.859 4.550 0.000 0.000 0.344 461 Y C -0.645 175.206 175.900 -0.080 0.000 0.970 461 Y CA -0.859 57.126 58.100 -0.191 0.000 1.180 461 Y CB 0.194 38.422 38.460 -0.387 0.000 1.138 461 Y HN 0.367 nan 8.280 nan 0.000 0.510 462 V N 2.785 122.461 119.914 -0.397 0.000 2.715 462 V HA 0.510 4.630 4.120 0.000 0.000 0.310 462 V C -0.729 175.112 176.094 -0.421 0.000 1.054 462 V CA -1.047 61.074 62.300 -0.298 0.000 0.928 462 V CB 1.944 33.698 31.823 -0.114 0.000 1.007 462 V HN 0.712 nan 8.190 nan 0.000 0.437 463 D N 5.093 125.328 120.400 -0.276 0.000 2.325 463 D HA 0.415 5.055 4.640 0.000 0.000 0.251 463 D C -1.193 175.014 176.300 -0.155 0.000 1.196 463 D CA -1.841 52.022 54.000 -0.228 0.000 0.866 463 D CB 1.813 42.530 40.800 -0.139 0.000 1.101 463 D HN 0.488 nan 8.370 nan 0.000 0.476 464 P HA -0.113 nan 4.420 nan 0.000 0.225 464 P C 0.139 177.401 177.300 -0.063 0.000 1.148 464 P CA 0.858 63.901 63.100 -0.094 0.000 0.779 464 P CB 0.476 32.125 31.700 -0.084 0.000 0.780 465 D N -0.488 119.875 120.400 -0.061 0.000 2.240 465 D HA -0.035 4.605 4.640 0.000 0.000 0.206 465 D C 1.744 178.022 176.300 -0.036 0.000 0.963 465 D CA 1.670 55.645 54.000 -0.042 0.000 0.863 465 D CB -0.198 40.581 40.800 -0.036 0.000 0.973 465 D HN 0.331 nan 8.370 nan 0.000 0.501 466 T N -3.456 111.072 114.554 -0.044 0.000 2.990 466 T HA 0.351 4.701 4.350 0.000 0.000 0.250 466 T C 1.746 176.426 174.700 -0.034 0.000 1.041 466 T CA 0.596 62.676 62.100 -0.034 0.000 1.010 466 T CB 0.959 69.807 68.868 -0.033 0.000 1.003 466 T HN 0.153 nan 8.240 nan 0.000 0.499 467 G N 2.118 110.891 108.800 -0.045 0.000 2.168 467 G HA2 -0.297 3.663 3.960 0.000 0.000 0.263 467 G HA3 -0.297 3.663 3.960 0.000 0.000 0.263 467 G C 0.184 175.064 174.900 -0.034 0.000 0.977 467 G CA -0.033 45.046 45.100 -0.036 0.000 0.659 467 G HN 0.636 nan 8.290 nan 0.000 0.533 468 R N 0.400 120.872 120.500 -0.046 0.000 2.401 468 R HA 0.198 4.538 4.340 0.000 0.000 0.299 468 R C 0.305 176.569 176.300 -0.059 0.000 1.064 468 R CA -0.237 55.837 56.100 -0.043 0.000 1.000 468 R CB 0.276 30.553 30.300 -0.038 0.000 0.973 468 R HN 0.263 nan 8.270 nan 0.000 0.438 469 N N 3.920 122.583 118.700 -0.061 0.000 2.399 469 N HA -0.003 4.737 4.740 0.000 0.000 0.259 469 N C 0.410 175.895 175.510 -0.042 0.000 1.160 469 N CA 0.041 53.034 53.050 -0.095 0.000 0.946 469 N CB 0.532 38.871 38.487 -0.246 0.000 1.156 469 N HN 0.533 nan 8.380 nan 0.000 0.489 470 L N 2.188 123.426 121.223 0.025 0.000 2.612 470 L HA 0.394 4.734 4.340 0.000 0.000 0.230 470 L C 0.992 177.989 176.870 0.212 0.000 1.140 470 L CA -0.166 54.744 54.840 0.118 0.000 0.896 470 L CB -1.013 41.154 42.059 0.181 0.000 1.065 470 L HN 0.716 nan 8.230 nan 0.000 0.447 471 G N 0.126 109.040 108.800 0.191 0.000 2.316 471 G HA2 -0.001 3.960 3.960 0.000 0.000 0.468 471 G HA3 -0.001 3.960 3.960 0.000 0.000 0.468 471 G C -1.244 173.885 174.900 0.381 0.000 1.523 471 G CA -0.932 44.309 45.100 0.234 0.000 0.972 471 G HN 0.069 nan 8.290 nan 0.000 0.667 472 E N -0.267 120.092 120.200 0.265 0.000 2.277 472 E HA 0.707 5.057 4.350 0.000 0.000 0.274 472 E C -0.772 176.042 176.600 0.358 0.000 1.022 472 E CA -0.262 56.374 56.400 0.393 0.000 0.853 472 E CB 1.320 31.191 29.700 0.285 0.000 1.086 472 E HN 0.299 nan 8.360 nan 0.000 0.397 473 F N 0.557 120.676 119.950 0.282 0.000 2.650 473 F HA 0.475 5.002 4.527 0.000 0.000 0.320 473 F C -0.206 175.697 175.800 0.172 0.000 1.091 473 F CA -0.895 57.241 58.000 0.227 0.000 0.962 473 F CB 1.708 40.876 39.000 0.280 0.000 1.363 473 F HN 0.108 nan 8.300 nan 0.000 0.482 474 K N 0.674 121.273 120.400 0.331 0.000 2.371 474 K HA 0.850 5.170 4.320 0.000 0.000 0.251 474 K C -1.515 175.170 176.600 0.142 0.000 0.934 474 K CA -1.030 55.364 56.287 0.177 0.000 0.798 474 K CB 2.388 34.975 32.500 0.144 0.000 1.204 474 K HN 0.626 nan 8.250 nan 0.000 0.427 475 A N 2.836 125.654 122.820 -0.003 0.000 2.311 475 A HA 0.517 4.837 4.320 0.000 0.000 0.306 475 A C -1.480 175.996 177.584 -0.180 0.000 1.189 475 A CA -0.550 51.478 52.037 -0.015 0.000 0.791 475 A CB 0.210 19.238 19.000 0.046 0.000 1.172 475 A HN 0.593 nan 8.150 nan 0.000 0.481 476 Y N 2.720 122.790 120.300 -0.384 0.000 2.335 476 Y HA 0.358 4.908 4.550 0.000 0.000 0.323 476 Y C -1.430 174.284 175.900 -0.309 0.000 1.224 476 Y CA -1.617 56.226 58.100 -0.427 0.000 1.241 476 Y CB 0.721 38.655 38.460 -0.877 0.000 1.235 476 Y HN 0.538 nan 8.280 nan 0.000 0.492 477 P HA -0.185 nan 4.420 nan 0.000 0.217 477 P C 0.628 177.939 177.300 0.018 0.000 1.148 477 P CA 1.739 64.823 63.100 -0.026 0.000 0.834 477 P CB 0.321 32.008 31.700 -0.021 0.000 0.783 478 D N -1.820 118.601 120.400 0.036 0.000 2.348 478 D HA 0.065 4.705 4.640 0.000 0.000 0.216 478 D C 1.250 177.639 176.300 0.148 0.000 0.970 478 D CA 1.290 55.367 54.000 0.128 0.000 0.889 478 D CB -0.521 40.444 40.800 0.276 0.000 0.912 478 D HN 0.146 nan 8.370 nan 0.000 0.524 479 G N 0.537 109.371 108.800 0.056 0.000 2.392 479 G HA2 -0.109 3.851 3.960 0.000 0.000 0.215 479 G HA3 -0.109 3.851 3.960 0.000 0.000 0.215 479 G C -0.217 174.812 174.900 0.216 0.000 1.097 479 G CA -0.132 45.045 45.100 0.127 0.000 0.840 479 G HN 0.296 nan 8.290 nan 0.000 0.492 480 F N -1.690 118.342 119.950 0.137 0.000 2.654 480 F HA 0.855 5.382 4.527 0.000 0.000 0.308 480 F C -0.781 175.102 175.800 0.138 0.000 1.108 480 F CA -2.131 55.918 58.000 0.082 0.000 0.957 480 F CB 1.101 40.086 39.000 -0.024 0.000 1.309 480 F HN 0.093 nan 8.300 nan 0.000 0.446 481 L N 1.873 123.292 121.223 0.326 0.000 2.334 481 L HA 0.894 5.234 4.340 0.000 0.000 0.270 481 L C -0.113 176.953 176.870 0.327 0.000 1.018 481 L CA -0.768 54.230 54.840 0.263 0.000 0.811 481 L CB 2.391 44.510 42.059 0.100 0.000 1.271 481 L HN 1.038 nan 8.230 nan 0.000 0.443 482 T N -1.929 112.829 114.554 0.341 0.000 2.816 482 T HA 0.741 5.091 4.350 0.000 0.000 0.299 482 T C -0.630 174.115 174.700 0.075 0.000 1.230 482 T CA -0.760 61.468 62.100 0.214 0.000 1.007 482 T CB 1.878 70.886 68.868 0.234 0.000 1.289 482 T HN 0.995 nan 8.240 nan 0.000 0.508 483 C N -0.495 118.729 119.300 -0.127 0.000 3.295 483 C HA 0.842 5.302 4.460 0.000 0.000 0.341 483 C C -1.316 173.521 174.990 -0.254 0.000 1.418 483 C CA -0.833 57.961 59.018 -0.372 0.000 1.240 483 C CB 0.653 27.817 27.740 -0.960 0.000 1.562 483 C HN 0.961 nan 8.230 nan 0.000 0.457 484 V N 2.503 122.263 119.914 -0.256 0.000 2.384 484 V HA 0.533 4.653 4.120 0.000 0.000 0.287 484 V C -2.133 173.869 176.094 -0.153 0.000 1.020 484 V CA -0.956 61.235 62.300 -0.181 0.000 0.850 484 V CB 1.348 33.078 31.823 -0.155 0.000 0.987 484 V HN 0.848 nan 8.190 nan 0.000 0.436 485 P HA 0.258 nan 4.420 nan 0.000 0.274 485 P C -0.229 177.034 177.300 -0.062 0.000 1.256 485 P CA -0.493 62.559 63.100 -0.080 0.000 0.795 485 P CB 0.604 32.268 31.700 -0.060 0.000 1.038 486 N N 0.656 119.331 118.700 -0.042 0.000 3.025 486 N HA 0.190 4.930 4.740 0.000 0.000 0.315 486 N C 1.003 176.499 175.510 -0.023 0.000 1.511 486 N CA 0.405 53.437 53.050 -0.031 0.000 1.097 486 N CB -0.069 38.404 38.487 -0.022 0.000 1.395 486 N HN 0.665 nan 8.380 nan 0.000 0.511 487 G N 1.618 110.402 108.800 -0.026 0.000 2.675 487 G HA2 -0.444 3.516 3.960 0.000 0.000 0.312 487 G HA3 -0.444 3.516 3.960 0.000 0.000 0.312 487 G C 0.964 175.854 174.900 -0.017 0.000 1.186 487 G CA 0.729 45.816 45.100 -0.021 0.000 0.965 487 G HN 0.535 nan 8.290 nan 0.000 0.548 488 A N -0.987 121.826 122.820 -0.012 0.000 1.850 488 A HA 0.368 4.688 4.320 0.000 0.000 0.212 488 A C 2.694 180.275 177.584 -0.005 0.000 1.208 488 A CA 2.806 54.837 52.037 -0.009 0.000 0.609 488 A CB -1.070 17.927 19.000 -0.007 0.000 0.860 488 A HN 1.865 nan 8.150 nan 0.000 0.448 489 S N -0.905 114.793 115.700 -0.003 0.000 2.413 489 S HA -0.144 4.326 4.470 0.000 0.000 0.237 489 S C 0.855 175.457 174.600 0.003 0.000 1.044 489 S CA 1.632 59.833 58.200 0.001 0.000 1.024 489 S CB -0.538 62.663 63.200 0.002 0.000 0.829 489 S HN 1.108 nan 8.310 nan 0.000 0.475 490 S N -2.478 113.220 115.700 -0.003 0.000 3.914 490 S HA 0.059 4.529 4.470 0.000 0.000 0.638 490 S C 0.389 174.985 174.600 -0.005 0.000 1.812 490 S CA -0.015 58.183 58.200 -0.004 0.000 1.988 490 S CB -1.470 61.733 63.200 0.005 0.000 0.329 490 S HN 0.974 nan 8.310 nan 0.000 1.785 491 G N 0.651 109.449 108.800 -0.002 0.000 3.009 491 G HA2 0.561 4.521 3.960 0.000 0.000 0.193 491 G HA3 0.561 4.521 3.960 0.000 0.000 0.193 491 G C -2.029 172.890 174.900 0.032 0.000 1.636 491 G CA 0.398 45.495 45.100 -0.005 0.000 0.832 491 G HN 0.635 nan 8.290 nan 0.000 0.795 492 P HA -0.283 nan 4.420 nan 0.000 0.218 492 P C 1.653 178.989 177.300 0.060 0.000 1.165 492 P CA 2.566 65.721 63.100 0.093 0.000 0.922 492 P CB -0.328 31.431 31.700 0.098 0.000 0.794 493 Q N -0.780 119.052 119.800 0.053 0.000 2.364 493 Q HA -0.187 4.153 4.340 0.000 0.000 0.209 493 Q C 2.041 178.071 176.000 0.050 0.000 0.977 493 Q CA 1.137 56.971 55.803 0.052 0.000 0.885 493 Q CB -0.622 28.148 28.738 0.054 0.000 0.941 493 Q HN 0.197 nan 8.270 nan 0.000 0.464 494 Q N 0.960 120.789 119.800 0.050 0.000 2.123 494 Q HA 0.162 4.502 4.340 0.000 0.000 0.199 494 Q C 0.474 176.513 176.000 0.066 0.000 0.966 494 Q CA 0.603 56.436 55.803 0.050 0.000 0.845 494 Q CB 0.028 28.793 28.738 0.044 0.000 0.907 494 Q HN 0.387 nan 8.270 nan 0.000 0.439 495 L N 2.979 124.251 121.223 0.083 0.000 2.506 495 L HA 0.096 4.436 4.340 0.000 0.000 0.281 495 L C -1.773 175.173 176.870 0.126 0.000 1.228 495 L CA -1.401 53.512 54.840 0.123 0.000 0.850 495 L CB -0.476 41.660 42.059 0.128 0.000 1.110 495 L HN 0.128 nan 8.230 nan 0.000 0.496 496 P HA 0.100 nan 4.420 nan 0.000 0.274 496 P C 0.015 177.431 177.300 0.193 0.000 1.237 496 P CA -0.379 62.801 63.100 0.133 0.000 0.793 496 P CB 0.944 32.701 31.700 0.096 0.000 0.977 497 I N -1.880 118.776 120.570 0.143 0.000 3.861 497 I HA 0.215 4.385 4.170 0.000 0.000 0.329 497 I C 1.164 177.371 176.117 0.151 0.000 1.321 497 I CA 0.276 61.679 61.300 0.171 0.000 1.126 497 I CB -1.550 36.524 38.000 0.123 0.000 1.018 497 I HN 0.215 nan 8.210 nan 0.000 0.407 498 N N 1.786 120.540 118.700 0.091 0.000 2.314 498 N HA 0.132 4.872 4.740 0.000 0.000 0.200 498 N C 0.774 176.240 175.510 -0.074 0.000 1.135 498 N CA 0.210 53.272 53.050 0.020 0.000 0.835 498 N CB 0.445 38.931 38.487 -0.001 0.000 0.989 498 N HN 0.504 nan 8.380 nan 0.000 0.478 499 G N -0.081 108.634 108.800 -0.142 0.000 2.580 499 G HA2 0.433 4.393 3.960 0.000 0.000 0.278 499 G HA3 0.433 4.393 3.960 0.000 0.000 0.278 499 G C -0.667 173.959 174.900 -0.456 0.000 1.212 499 G CA -0.234 44.449 45.100 -0.695 0.000 0.939 499 G HN -0.002 nan 8.290 nan 0.000 0.513 500 V N -0.143 119.427 119.914 -0.573 0.000 2.709 500 V HA 0.388 4.508 4.120 0.000 0.000 0.308 500 V C -0.979 175.004 176.094 -0.185 0.000 1.062 500 V CA -0.634 61.540 62.300 -0.210 0.000 0.901 500 V CB 1.842 33.596 31.823 -0.115 0.000 1.003 500 V HN 0.585 nan 8.190 nan 0.000 0.425 501 F N 3.127 123.190 119.950 0.188 0.000 2.420 501 F HA 0.552 5.079 4.527 0.000 0.000 0.352 501 F C 0.178 176.031 175.800 0.087 0.000 1.108 501 F CA -0.315 57.804 58.000 0.199 0.000 1.162 501 F CB 1.525 40.694 39.000 0.281 0.000 1.118 501 F HN 0.171 nan 8.300 nan 0.000 0.510 502 V N 5.150 125.233 119.914 0.282 0.000 2.487 502 V HA 0.185 4.305 4.120 0.000 0.000 0.298 502 V C -0.513 175.663 176.094 0.136 0.000 1.028 502 V CA -1.078 61.312 62.300 0.150 0.000 0.860 502 V CB 1.550 33.419 31.823 0.077 0.000 0.991 502 V HN 0.512 nan 8.190 nan 0.000 0.427 503 F N 5.074 125.004 119.950 -0.032 0.000 2.494 503 F HA 0.293 4.820 4.527 0.000 0.000 0.369 503 F C 0.907 176.601 175.800 -0.175 0.000 1.098 503 F CA 0.279 58.225 58.000 -0.090 0.000 1.154 503 F CB 0.923 39.878 39.000 -0.075 0.000 1.103 503 F HN 0.295 nan 8.300 nan 0.000 0.549 504 V N 4.083 123.475 119.914 -0.871 0.000 2.500 504 V HA 0.071 4.191 4.120 0.000 0.000 0.243 504 V C 0.554 175.960 176.094 -1.147 0.000 1.039 504 V CA 1.359 63.142 62.300 -0.862 0.000 1.053 504 V CB -0.484 30.872 31.823 -0.779 0.000 0.695 504 V HN 0.920 nan 8.190 nan 0.000 0.463 505 S N -3.308 111.452 115.700 -1.566 0.000 2.707 505 S HA 0.255 4.725 4.470 0.000 0.000 0.270 505 S C -1.821 172.359 174.600 -0.699 0.000 1.031 505 S CA -1.109 56.387 58.200 -1.173 0.000 0.866 505 S CB -0.125 62.770 63.200 -0.509 0.000 1.114 505 S HN 0.197 nan 8.310 nan 0.000 0.465 506 W N 1.734 123.007 121.300 -0.045 0.000 2.311 506 W HA 0.570 5.230 4.660 0.000 0.000 0.310 506 W C 0.663 177.117 176.519 -0.110 0.000 1.274 506 W CA -0.113 57.238 57.345 0.011 0.000 1.215 506 W CB 1.354 30.855 29.460 0.068 0.000 1.227 506 W HN 0.758 nan 8.180 nan 0.000 0.523 507 V N 0.154 120.139 119.914 0.118 0.000 3.145 507 V HA 0.694 4.814 4.120 0.000 0.000 0.311 507 V C 0.107 176.247 176.094 0.076 0.000 1.238 507 V CA -1.285 60.999 62.300 -0.026 0.000 1.066 507 V CB 1.138 32.771 31.823 -0.316 0.000 1.144 507 V HN 0.454 nan 8.190 nan 0.000 0.465 508 S N -0.031 115.737 115.700 0.115 0.000 2.610 508 S HA 0.385 4.855 4.470 0.000 0.000 0.273 508 S C 0.920 175.684 174.600 0.273 0.000 1.274 508 S CA -0.016 58.289 58.200 0.175 0.000 1.023 508 S CB 1.156 64.456 63.200 0.167 0.000 0.962 508 S HN 1.030 nan 8.310 nan 0.000 0.523 509 R N 0.049 120.742 120.500 0.321 0.000 2.170 509 R HA -0.110 4.230 4.340 0.000 0.000 0.242 509 R C 0.356 176.912 176.300 0.428 0.000 1.145 509 R CA 1.454 57.765 56.100 0.352 0.000 0.984 509 R CB -0.363 30.172 30.300 0.391 0.000 0.869 509 R HN 0.747 nan 8.270 nan 0.000 0.455 510 F N -0.654 119.379 119.950 0.139 0.000 2.732 510 F HA 0.107 4.634 4.527 0.000 0.000 0.303 510 F C 0.414 176.347 175.800 0.223 0.000 1.110 510 F CA -0.880 57.154 58.000 0.056 0.000 1.355 510 F CB -0.762 38.201 39.000 -0.061 0.000 1.081 510 F HN -0.058 nan 8.300 nan 0.000 0.565 511 Y N 2.443 122.942 120.300 0.332 0.000 2.702 511 Y HA 0.318 4.868 4.550 0.000 0.000 0.336 511 Y C 0.411 176.487 175.900 0.293 0.000 1.235 511 Y CA -0.293 57.955 58.100 0.246 0.000 1.492 511 Y CB 0.254 38.812 38.460 0.164 0.000 1.308 511 Y HN 0.189 nan 8.280 nan 0.000 0.589 512 Q N 6.393 125.890 119.800 -0.505 0.000 2.290 512 Q HA 0.618 4.958 4.340 0.000 0.000 0.259 512 Q C -1.384 174.266 176.000 -0.584 0.000 0.941 512 Q CA -0.757 54.846 55.803 -0.333 0.000 0.912 512 Q CB 1.010 29.646 28.738 -0.169 0.000 1.244 512 Q HN 0.852 nan 8.270 nan 0.000 0.441 513 L N 1.370 122.457 121.223 -0.227 0.000 2.357 513 L HA 0.516 4.856 4.340 0.000 0.000 0.273 513 L C 0.649 177.467 176.870 -0.087 0.000 1.080 513 L CA -0.786 53.996 54.840 -0.097 0.000 0.803 513 L CB 1.700 43.752 42.059 -0.012 0.000 1.174 513 L HN 0.768 nan 8.230 nan 0.000 0.443 514 K N 2.237 122.619 120.400 -0.030 0.000 2.168 514 K HA 0.305 4.625 4.320 0.000 0.000 0.258 514 K C -2.245 174.327 176.600 -0.047 0.000 1.010 514 K CA -1.266 55.003 56.287 -0.029 0.000 0.929 514 K CB 0.894 33.397 32.500 0.004 0.000 0.998 514 K HN 0.201 nan 8.250 nan 0.000 0.479 515 P HA -0.003 nan 4.420 nan 0.000 0.285 515 P C -0.919 176.344 177.300 -0.063 0.000 1.282 515 P CA -0.483 62.578 63.100 -0.065 0.000 0.778 515 P CB 0.487 32.158 31.700 -0.047 0.000 1.222 516 V N 0.000 119.874 119.914 -0.067 0.000 2.409 516 V HA 0.000 4.120 4.120 0.000 0.000 0.244 516 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 516 V CB 0.000 31.762 31.823 -0.102 0.000 1.184 516 V HN 0.000 nan 8.190 nan 0.000 0.556