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 2obt_1_A DATA FIRST_RESID 224 DATA SEQUENCE TKPFTVPILT VEEMSNSRFP IPLEKLYTGP SSAFVVQPQN GRCTTDGVLL DATA SEQUENCE GTTQLSAVNI CTFRGDVTHI AGSHDYIMNL ASQNWNNYDP TEEIPAPLGT DATA SEQUENCE PDFVGKIQGM LTQTTREDGS TRAHKATVST GSVHFTPKLG SVQYTTDTNN DATA SEQUENCE DLQTGQNTKF TPVGVIQDGN NHQNEPQQWV LPNYSGRTGH NVHLAPAVAP DATA SEQUENCE TFPGEQLLFF RSTMPGCSGY PNMNLDCLLP QEWVQHFYQE AAPAQSDVAL DATA SEQUENCE LRFVNPDTGR VLFECKLHKS GYVTVAHTGP HDLVIPPNGY FRFDSWVNQF DATA SEQUENCE YTLAPMG 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 224 T HA 0.000 nan 4.350 nan 0.000 0.228 224 T C 0.000 174.734 174.700 0.056 0.000 1.109 224 T CA 0.000 62.120 62.100 0.034 0.000 1.349 224 T CB 0.000 68.886 68.868 0.030 0.000 0.612 225 K N 3.968 124.397 120.400 0.048 0.000 2.361 225 K HA 0.113 4.356 4.320 -0.129 0.000 0.283 225 K C -2.134 174.535 176.600 0.116 0.000 1.078 225 K CA -1.367 54.956 56.287 0.060 0.000 1.041 225 K CB 0.061 32.584 32.500 0.039 0.000 0.932 225 K HN 0.307 nan 8.250 nan 0.000 0.462 226 P HA -0.068 nan 4.420 nan 0.000 0.264 226 P C -0.262 177.153 177.300 0.192 0.000 1.193 226 P CA -0.166 63.049 63.100 0.192 0.000 0.763 226 P CB 0.234 32.023 31.700 0.149 0.000 0.810 227 F N 4.193 124.185 119.950 0.070 0.000 2.389 227 F HA 0.448 4.897 4.527 -0.130 0.000 0.337 227 F C 0.316 176.011 175.800 -0.174 0.000 1.112 227 F CA 0.669 58.583 58.000 -0.143 0.000 1.192 227 F CB 0.916 39.672 39.000 -0.406 0.000 1.185 227 F HN 0.488 nan 8.300 nan 0.000 0.552 228 T N 3.015 116.886 114.554 -1.139 0.000 2.821 228 T HA 0.645 4.918 4.350 -0.129 0.000 0.306 228 T C -1.044 173.125 174.700 -0.885 0.000 1.313 228 T CA -0.559 61.098 62.100 -0.738 0.000 1.012 228 T CB 0.909 69.645 68.868 -0.219 0.000 1.298 228 T HN 0.926 nan 8.240 nan 0.000 0.502 229 V N -1.526 117.980 119.914 -0.679 0.000 2.815 229 V HA 0.899 4.941 4.120 -0.129 0.000 0.314 229 V C -2.698 172.876 176.094 -0.868 0.000 1.064 229 V CA -2.763 58.994 62.300 -0.904 0.000 0.952 229 V CB 1.247 32.442 31.823 -1.047 0.000 1.020 229 V HN 0.969 nan 8.190 nan 0.000 0.439 230 P HA 0.261 nan 4.420 nan 0.000 0.269 230 P C 0.292 177.433 177.300 -0.265 0.000 1.217 230 P CA 0.054 62.773 63.100 -0.634 0.000 0.783 230 P CB 0.913 32.346 31.700 -0.444 0.000 0.898 231 I N 0.828 121.242 120.570 -0.261 0.000 3.826 231 I HA 0.074 4.167 4.170 -0.129 0.000 0.319 231 I C 0.716 176.669 176.117 -0.273 0.000 1.394 231 I CA -0.022 61.040 61.300 -0.396 0.000 1.197 231 I CB -0.488 37.175 38.000 -0.563 0.000 1.096 231 I HN 0.097 nan 8.210 nan 0.000 0.409 232 L N 0.799 122.016 121.223 -0.010 0.000 2.418 232 L HA 0.268 4.530 4.340 -0.129 0.000 0.265 232 L C 1.070 178.077 176.870 0.228 0.000 1.143 232 L CA -0.410 54.477 54.840 0.077 0.000 0.809 232 L CB 1.015 43.136 42.059 0.103 0.000 1.124 232 L HN 0.244 nan 8.230 nan 0.000 0.456 233 T N -1.494 113.176 114.554 0.194 0.000 2.849 233 T HA 0.202 4.474 4.350 -0.129 0.000 0.284 233 T C 1.280 176.158 174.700 0.297 0.000 1.004 233 T CA -0.876 61.386 62.100 0.271 0.000 1.021 233 T CB 1.391 70.378 68.868 0.199 0.000 1.013 233 T HN 0.254 nan 8.240 nan 0.000 0.527 234 V N 1.554 121.693 119.914 0.374 0.000 2.282 234 V HA -0.176 3.866 4.120 -0.129 0.000 0.249 234 V C 2.739 178.958 176.094 0.208 0.000 1.057 234 V CA 2.232 64.734 62.300 0.337 0.000 1.032 234 V CB -0.969 31.062 31.823 0.347 0.000 0.645 234 V HN 0.958 nan 8.190 nan 0.000 0.447 235 E N -0.483 119.821 120.200 0.172 0.000 2.347 235 E HA -0.167 4.106 4.350 -0.129 0.000 0.196 235 E C 1.910 178.566 176.600 0.094 0.000 1.008 235 E CA 0.718 57.188 56.400 0.116 0.000 0.852 235 E CB -0.065 29.695 29.700 0.099 0.000 0.783 235 E HN 0.696 nan 8.360 nan 0.000 0.505 236 E N -0.042 120.221 120.200 0.105 0.000 2.478 236 E HA 0.061 4.334 4.350 -0.129 0.000 0.194 236 E C 0.478 177.118 176.600 0.067 0.000 1.045 236 E CA 0.163 56.609 56.400 0.076 0.000 0.868 236 E CB 0.319 30.061 29.700 0.071 0.000 0.885 236 E HN 0.193 nan 8.360 nan 0.000 0.505 237 M N 0.032 119.680 119.600 0.079 0.000 2.706 237 M HA 0.310 4.713 4.480 -0.129 0.000 0.304 237 M C -0.155 176.162 176.300 0.027 0.000 1.217 237 M CA -0.551 54.776 55.300 0.045 0.000 0.922 237 M CB 1.996 34.611 32.600 0.025 0.000 1.637 237 M HN -0.221 nan 8.290 nan 0.000 0.492 238 S N 0.655 116.353 115.700 -0.002 0.000 2.537 238 S HA 0.361 4.754 4.470 -0.129 0.000 0.301 238 S C -0.499 174.096 174.600 -0.009 0.000 1.092 238 S CA -1.031 57.171 58.200 0.003 0.000 1.048 238 S CB 1.286 64.485 63.200 -0.003 0.000 1.053 238 S HN 0.639 nan 8.310 nan 0.000 0.501 239 N N 1.287 120.004 118.700 0.027 0.000 2.492 239 N HA 0.009 4.671 4.740 -0.129 0.000 0.260 239 N C 0.875 176.405 175.510 0.034 0.000 1.215 239 N CA 0.105 53.181 53.050 0.043 0.000 0.923 239 N CB 0.953 39.492 38.487 0.087 0.000 1.092 239 N HN 0.713 nan 8.380 nan 0.000 0.448 240 S N 2.841 118.558 115.700 0.029 0.000 2.575 240 S HA 0.182 4.574 4.470 -0.129 0.000 0.215 240 S C 0.980 175.629 174.600 0.082 0.000 0.966 240 S CA 0.027 58.247 58.200 0.034 0.000 0.911 240 S CB 0.220 63.432 63.200 0.019 0.000 0.780 240 S HN 0.639 nan 8.310 nan 0.000 0.514 241 R N -0.406 120.169 120.500 0.125 0.000 2.476 241 R HA 0.476 4.739 4.340 -0.129 0.000 0.276 241 R C -1.211 175.285 176.300 0.326 0.000 0.941 241 R CA -0.051 56.165 56.100 0.194 0.000 1.088 241 R CB 0.639 31.045 30.300 0.176 0.000 1.216 241 R HN 0.409 nan 8.270 nan 0.000 0.533 242 F N 0.943 120.928 119.950 0.058 0.000 2.680 242 F HA 0.185 4.679 4.527 -0.056 0.000 0.315 242 F C -2.542 173.270 175.800 0.020 0.000 1.099 242 F CA -2.143 55.895 58.000 0.062 0.000 1.033 242 F CB 1.832 40.870 39.000 0.063 0.000 1.285 242 F HN -0.197 nan 8.300 nan 0.000 0.457 243 P HA 0.179 nan 4.420 nan 0.000 0.238 243 P C -0.837 176.437 177.300 -0.044 0.000 1.729 243 P CA 0.751 63.742 63.100 -0.182 0.000 1.055 243 P CB -0.625 30.907 31.700 -0.281 0.000 1.980 244 I N -1.935 118.682 120.570 0.078 0.000 2.894 244 I HA 0.656 4.748 4.170 -0.129 0.000 0.302 244 I C -2.938 173.222 176.117 0.071 0.000 1.188 244 I CA -3.560 57.801 61.300 0.102 0.000 1.014 244 I CB 2.749 40.863 38.000 0.190 0.000 1.242 244 I HN -0.233 nan 8.210 nan 0.000 0.430 245 P HA 0.228 nan 4.420 nan 0.000 0.272 245 P C -0.606 176.728 177.300 0.057 0.000 1.230 245 P CA -0.218 62.910 63.100 0.047 0.000 0.788 245 P CB 1.103 32.828 31.700 0.041 0.000 0.949 246 L N 1.657 122.919 121.223 0.065 0.000 2.436 246 L HA 0.096 4.359 4.340 -0.129 0.000 0.265 246 L C 1.688 178.606 176.870 0.081 0.000 1.168 246 L CA 0.318 55.210 54.840 0.087 0.000 0.815 246 L CB 0.141 42.275 42.059 0.125 0.000 1.109 246 L HN 0.498 nan 8.230 nan 0.000 0.462 247 E N 0.878 121.121 120.200 0.072 0.000 2.406 247 E HA 0.107 4.379 4.350 -0.129 0.000 0.204 247 E C -0.489 176.145 176.600 0.058 0.000 0.820 247 E CA 0.048 56.480 56.400 0.053 0.000 1.136 247 E CB 0.893 30.605 29.700 0.019 0.000 1.129 247 E HN 0.551 nan 8.360 nan 0.000 0.530 248 K N 0.107 120.541 120.400 0.057 0.000 2.556 248 K HA 0.510 4.752 4.320 -0.129 0.000 0.289 248 K C -1.352 175.267 176.600 0.031 0.000 1.040 248 K CA -0.791 55.519 56.287 0.038 0.000 0.894 248 K CB 1.204 33.707 32.500 0.005 0.000 1.547 248 K HN -0.142 nan 8.250 nan 0.000 0.417 249 L N 1.256 122.463 121.223 -0.026 0.000 2.329 249 L HA 0.561 4.824 4.340 -0.129 0.000 0.279 249 L C -1.383 175.478 176.870 -0.015 0.000 1.014 249 L CA -1.053 53.733 54.840 -0.090 0.000 0.814 249 L CB 1.374 43.321 42.059 -0.188 0.000 1.257 249 L HN 0.628 nan 8.230 nan 0.000 0.424 250 Y N 1.675 121.926 120.300 -0.081 0.000 2.492 250 Y HA 0.561 5.035 4.550 -0.128 0.000 0.346 250 Y C -0.558 175.412 175.900 0.118 0.000 0.997 250 Y CA -0.453 57.649 58.100 0.003 0.000 1.025 250 Y CB 2.350 40.851 38.460 0.068 0.000 1.263 250 Y HN 0.513 nan 8.280 nan 0.000 0.454 251 T N 3.223 117.363 114.554 -0.690 0.000 2.906 251 T HA 0.879 5.152 4.350 -0.129 0.000 0.295 251 T C -0.836 173.508 174.700 -0.594 0.000 1.061 251 T CA 0.056 61.902 62.100 -0.423 0.000 1.000 251 T CB 1.365 70.079 68.868 -0.257 0.000 1.103 251 T HN 1.275 nan 8.240 nan 0.000 0.486 252 G N 2.772 111.502 108.800 -0.117 0.000 2.356 252 G HA2 0.554 4.437 3.960 -0.129 0.000 0.294 252 G HA3 0.554 4.437 3.960 -0.129 0.000 0.294 252 G C -3.367 171.631 174.900 0.163 0.000 1.423 252 G CA -0.869 44.249 45.100 0.030 0.000 0.806 252 G HN 0.620 nan 8.290 nan 0.000 0.527 253 P HA 0.222 nan 4.420 nan 0.000 0.271 253 P C 0.426 177.855 177.300 0.215 0.000 1.218 253 P CA 0.108 63.298 63.100 0.150 0.000 0.780 253 P CB 1.626 33.399 31.700 0.121 0.000 0.901 254 S N -1.216 114.587 115.700 0.173 0.000 2.847 254 S HA 0.017 4.410 4.470 -0.129 0.000 0.254 254 S C 1.403 176.095 174.600 0.153 0.000 1.039 254 S CA 0.239 58.549 58.200 0.184 0.000 1.113 254 S CB -0.770 62.484 63.200 0.090 0.000 1.092 254 S HN 0.443 nan 8.310 nan 0.000 0.620 255 S N 1.817 117.582 115.700 0.108 0.000 2.442 255 S HA 0.111 4.503 4.470 -0.129 0.000 0.236 255 S C 1.707 176.321 174.600 0.024 0.000 1.007 255 S CA 0.666 58.896 58.200 0.050 0.000 0.965 255 S CB -0.527 62.691 63.200 0.031 0.000 0.773 255 S HN 0.806 nan 8.310 nan 0.000 0.504 256 A N -0.160 122.682 122.820 0.036 0.000 2.251 256 A HA 0.563 4.806 4.320 -0.129 0.000 0.209 256 A C 0.204 177.523 177.584 -0.442 0.000 1.187 256 A CA -0.178 51.740 52.037 -0.198 0.000 0.823 256 A CB -0.273 18.555 19.000 -0.287 0.000 0.846 256 A HN 0.457 nan 8.150 nan 0.000 0.486 257 F N -2.947 116.973 119.950 -0.051 0.000 2.664 257 F HA 0.536 4.986 4.527 -0.127 0.000 0.329 257 F C -0.114 175.622 175.800 -0.107 0.000 1.090 257 F CA -1.132 56.824 58.000 -0.072 0.000 0.978 257 F CB 1.766 40.659 39.000 -0.178 0.000 1.378 257 F HN -0.327 nan 8.300 nan 0.000 0.495 258 V N 2.551 122.556 119.914 0.152 0.000 2.257 258 V HA 0.234 4.276 4.120 -0.129 0.000 0.269 258 V C -0.565 175.541 176.094 0.021 0.000 1.040 258 V CA -0.680 61.660 62.300 0.066 0.000 0.813 258 V CB 0.881 32.762 31.823 0.098 0.000 1.065 258 V HN 0.495 nan 8.190 nan 0.000 0.457 259 V N 5.405 125.225 119.914 -0.156 0.000 2.302 259 V HA 0.183 4.225 4.120 -0.129 0.000 0.244 259 V C 0.635 176.717 176.094 -0.021 0.000 1.160 259 V CA 0.361 62.480 62.300 -0.300 0.000 1.127 259 V CB 0.315 31.860 31.823 -0.463 0.000 1.253 259 V HN 0.947 nan 8.190 nan 0.000 0.496 260 Q N 5.594 125.491 119.800 0.163 0.000 2.563 260 Q HA 0.275 4.537 4.340 -0.129 0.000 0.367 260 Q C -2.540 173.625 176.000 0.275 0.000 0.845 260 Q CA -1.526 54.386 55.803 0.182 0.000 1.077 260 Q CB 1.624 30.449 28.738 0.146 0.000 1.409 260 Q HN 0.506 nan 8.270 nan 0.000 0.396 261 P HA -0.014 nan 4.420 nan 0.000 0.269 261 P C -0.138 177.325 177.300 0.272 0.000 1.209 261 P CA 0.168 63.480 63.100 0.353 0.000 0.776 261 P CB 1.283 33.231 31.700 0.415 0.000 0.876 262 Q N 0.369 120.326 119.800 0.262 0.000 2.392 262 Q HA 0.151 4.414 4.340 -0.129 0.000 0.219 262 Q C 0.261 176.364 176.000 0.170 0.000 0.895 262 Q CA 0.667 56.600 55.803 0.217 0.000 0.929 262 Q CB 0.085 28.971 28.738 0.247 0.000 1.077 262 Q HN 0.508 nan 8.270 nan 0.000 0.532 263 N N 0.148 118.955 118.700 0.178 0.000 2.508 263 N HA 0.309 4.971 4.740 -0.129 0.000 0.285 263 N C 0.474 176.071 175.510 0.146 0.000 1.144 263 N CA 0.731 53.862 53.050 0.135 0.000 0.978 263 N CB 1.269 39.832 38.487 0.127 0.000 1.180 263 N HN 0.239 nan 8.380 nan 0.000 0.484 264 G N 0.931 109.799 108.800 0.114 0.000 2.246 264 G HA2 -0.244 3.638 3.960 -0.129 0.000 0.273 264 G HA3 -0.244 3.638 3.960 -0.129 0.000 0.273 264 G C -0.381 174.616 174.900 0.162 0.000 1.055 264 G CA -0.021 45.149 45.100 0.118 0.000 0.851 264 G HN 0.406 nan 8.290 nan 0.000 0.500 265 R N -0.699 119.899 120.500 0.163 0.000 2.393 265 R HA 0.750 5.012 4.340 -0.129 0.000 0.315 265 R C -0.347 176.067 176.300 0.191 0.000 0.952 265 R CA -0.301 55.913 56.100 0.189 0.000 0.842 265 R CB 1.042 31.447 30.300 0.175 0.000 1.163 265 R HN 0.703 nan 8.270 nan 0.000 0.450 266 C N 1.569 121.010 119.300 0.235 0.000 3.247 266 C HA 0.461 4.843 4.460 -0.129 0.000 0.375 266 C C 0.081 175.219 174.990 0.247 0.000 1.102 266 C CA -0.396 58.772 59.018 0.250 0.000 1.227 266 C CB 1.518 29.444 27.740 0.310 0.000 1.586 266 C HN 1.009 nan 8.230 nan 0.000 0.544 267 T N 1.197 115.854 114.554 0.172 0.000 2.868 267 T HA 0.347 4.620 4.350 -0.129 0.000 0.292 267 T C 1.308 175.979 174.700 -0.049 0.000 1.028 267 T CA 0.572 62.713 62.100 0.068 0.000 1.059 267 T CB 1.174 70.062 68.868 0.033 0.000 0.991 267 T HN 1.283 nan 8.240 nan 0.000 0.531 268 T N -2.017 112.367 114.554 -0.283 0.000 3.051 268 T HA -0.087 4.185 4.350 -0.129 0.000 0.269 268 T C 1.320 175.830 174.700 -0.317 0.000 1.127 268 T CA 0.975 62.643 62.100 -0.719 0.000 1.107 268 T CB -0.364 68.037 68.868 -0.779 0.000 0.898 268 T HN 0.717 nan 8.240 nan 0.000 0.517 269 D N 1.456 121.774 120.400 -0.138 0.000 2.323 269 D HA 0.072 4.635 4.640 -0.129 0.000 0.209 269 D C 1.596 177.922 176.300 0.043 0.000 0.973 269 D CA 1.053 55.025 54.000 -0.046 0.000 0.874 269 D CB -0.241 40.524 40.800 -0.059 0.000 0.930 269 D HN 0.651 nan 8.370 nan 0.000 0.521 270 G N 0.548 109.421 108.800 0.122 0.000 2.131 270 G HA2 -0.216 3.666 3.960 -0.129 0.000 0.201 270 G HA3 -0.216 3.666 3.960 -0.129 0.000 0.201 270 G C 0.120 175.139 174.900 0.199 0.000 1.000 270 G CA 0.138 45.364 45.100 0.211 0.000 0.680 270 G HN 0.229 nan 8.290 nan 0.000 0.514 271 V N 2.322 122.329 119.914 0.155 0.000 2.364 271 V HA 0.467 4.509 4.120 -0.129 0.000 0.272 271 V C 1.123 177.317 176.094 0.167 0.000 1.036 271 V CA -0.644 61.741 62.300 0.142 0.000 0.880 271 V CB 1.273 33.146 31.823 0.084 0.000 0.991 271 V HN 0.354 nan 8.190 nan 0.000 0.460 272 L N 6.444 127.776 121.223 0.180 0.000 2.456 272 L HA 0.391 4.653 4.340 -0.129 0.000 0.272 272 L C -0.165 176.770 176.870 0.109 0.000 1.189 272 L CA 0.213 55.138 54.840 0.142 0.000 0.846 272 L CB 0.296 42.415 42.059 0.100 0.000 1.111 272 L HN 0.429 nan 8.230 nan 0.000 0.475 273 L N 1.451 122.740 121.223 0.110 0.000 2.309 273 L HA 0.713 4.975 4.340 -0.129 0.000 0.261 273 L C 0.944 177.871 176.870 0.094 0.000 1.021 273 L CA -0.476 54.426 54.840 0.103 0.000 0.823 273 L CB 1.640 43.772 42.059 0.123 0.000 1.366 273 L HN 0.835 nan 8.230 nan 0.000 0.423 274 G N 1.023 109.880 108.800 0.094 0.000 2.611 274 G HA2 -0.368 3.514 3.960 -0.129 0.000 0.301 274 G HA3 -0.368 3.514 3.960 -0.129 0.000 0.301 274 G C 0.580 175.505 174.900 0.042 0.000 1.233 274 G CA 0.618 45.770 45.100 0.088 0.000 0.993 274 G HN 0.869 nan 8.290 nan 0.000 0.553 275 T N -1.993 112.576 114.554 0.026 0.000 3.223 275 T HA 0.499 4.771 4.350 -0.129 0.000 0.259 275 T C 0.712 175.412 174.700 -0.001 0.000 1.015 275 T CA 1.020 63.108 62.100 -0.019 0.000 0.908 275 T CB 0.059 68.886 68.868 -0.068 0.000 1.054 275 T HN 0.690 nan 8.240 nan 0.000 0.567 276 T N 3.918 118.488 114.554 0.027 0.000 2.870 276 T HA 0.393 4.665 4.350 -0.129 0.000 0.300 276 T C 0.048 174.737 174.700 -0.018 0.000 0.989 276 T CA -0.366 61.747 62.100 0.022 0.000 1.139 276 T CB 0.814 69.717 68.868 0.058 0.000 0.920 276 T HN 0.700 nan 8.240 nan 0.000 0.537 277 Q N 2.401 122.174 119.800 -0.045 0.000 2.552 277 Q HA 0.613 4.875 4.340 -0.129 0.000 0.289 277 Q C 0.485 176.420 176.000 -0.109 0.000 1.097 277 Q CA -0.914 54.835 55.803 -0.089 0.000 0.812 277 Q CB 0.640 29.325 28.738 -0.087 0.000 1.460 277 Q HN 0.410 nan 8.270 nan 0.000 0.452 278 L N -0.324 120.804 121.223 -0.159 0.000 2.179 278 L HA 0.112 4.374 4.340 -0.129 0.000 0.208 278 L C 0.980 177.791 176.870 -0.097 0.000 1.096 278 L CA 0.624 55.370 54.840 -0.157 0.000 0.779 278 L CB -0.091 41.825 42.059 -0.237 0.000 0.922 278 L HN 0.710 nan 8.230 nan 0.000 0.443 279 S N 0.116 115.763 115.700 -0.089 0.000 2.488 279 S HA 0.313 4.705 4.470 -0.129 0.000 0.278 279 S C 1.119 175.678 174.600 -0.068 0.000 1.259 279 S CA 0.035 58.193 58.200 -0.071 0.000 1.061 279 S CB 1.547 64.704 63.200 -0.073 0.000 0.910 279 S HN 0.266 nan 8.310 nan 0.000 0.491 280 A N 4.753 127.539 122.820 -0.056 0.000 1.930 280 A HA -0.009 4.233 4.320 -0.129 0.000 0.217 280 A C 2.075 179.613 177.584 -0.077 0.000 1.175 280 A CA 1.594 53.599 52.037 -0.054 0.000 0.627 280 A CB -0.923 18.054 19.000 -0.038 0.000 0.815 280 A HN 1.421 nan 8.150 nan 0.000 0.443 281 V N -2.456 117.411 119.914 -0.078 0.000 3.041 281 V HA -0.053 3.989 4.120 -0.129 0.000 0.260 281 V C 1.299 177.318 176.094 -0.124 0.000 1.105 281 V CA 1.959 64.201 62.300 -0.098 0.000 1.125 281 V CB -1.139 30.639 31.823 -0.074 0.000 0.730 281 V HN 0.549 nan 8.190 nan 0.000 0.479 282 N N 0.201 118.831 118.700 -0.118 0.000 2.398 282 N HA 0.308 4.971 4.740 -0.129 0.000 0.188 282 N C 0.271 175.678 175.510 -0.171 0.000 1.122 282 N CA -0.145 52.821 53.050 -0.140 0.000 0.866 282 N CB 0.051 38.462 38.487 -0.126 0.000 0.970 282 N HN 0.487 nan 8.380 nan 0.000 0.462 283 I N 0.860 121.333 120.570 -0.161 0.000 2.598 283 I HA -0.103 3.990 4.170 -0.129 0.000 0.284 283 I C 0.722 176.704 176.117 -0.224 0.000 1.140 283 I CA -0.070 61.136 61.300 -0.157 0.000 1.420 283 I CB 0.445 38.387 38.000 -0.097 0.000 1.387 283 I HN 0.249 nan 8.210 nan 0.000 0.553 284 C N 3.570 122.739 119.300 -0.219 0.000 4.475 284 C HA -0.136 4.246 4.460 -0.129 0.000 0.280 284 C C 0.980 175.834 174.990 -0.227 0.000 1.338 284 C CA 1.042 59.932 59.018 -0.213 0.000 1.893 284 C CB -3.059 24.627 27.740 -0.089 0.000 1.299 284 C HN 0.983 nan 8.230 nan 0.000 0.767 285 T N -1.860 112.499 114.554 -0.326 0.000 2.895 285 T HA 0.791 5.064 4.350 -0.129 0.000 0.283 285 T C -0.772 173.720 174.700 -0.348 0.000 1.014 285 T CA -0.475 61.522 62.100 -0.173 0.000 1.037 285 T CB 1.784 70.561 68.868 -0.151 0.000 1.006 285 T HN 0.250 nan 8.240 nan 0.000 0.468 286 F N 0.371 120.424 119.950 0.172 0.000 2.577 286 F HA 0.727 5.179 4.527 -0.124 0.000 0.318 286 F C 0.696 176.484 175.800 -0.020 0.000 1.065 286 F CA -1.183 56.864 58.000 0.078 0.000 0.929 286 F CB 2.534 41.650 39.000 0.194 0.000 1.237 286 F HN 0.443 nan 8.300 nan 0.000 0.468 287 R N 0.666 121.185 120.500 0.031 0.000 2.725 287 R HA 0.838 5.100 4.340 -0.129 0.000 0.277 287 R C -0.431 175.818 176.300 -0.085 0.000 0.987 287 R CA -1.035 54.904 56.100 -0.269 0.000 0.901 287 R CB 2.409 32.113 30.300 -0.992 0.000 1.207 287 R HN 0.921 nan 8.270 nan 0.000 0.463 288 G N 1.025 109.889 108.800 0.106 0.000 2.398 288 G HA2 0.056 3.938 3.960 -0.129 0.000 0.251 288 G HA3 0.056 3.938 3.960 -0.129 0.000 0.251 288 G C -2.024 173.043 174.900 0.279 0.000 1.277 288 G CA -0.628 44.596 45.100 0.208 0.000 0.927 288 G HN 0.640 nan 8.290 nan 0.000 0.477 289 D N -0.912 119.602 120.400 0.190 0.000 2.477 289 D HA 0.636 5.198 4.640 -0.129 0.000 0.234 289 D C -0.087 176.294 176.300 0.135 0.000 1.048 289 D CA -0.455 53.639 54.000 0.157 0.000 0.959 289 D CB 2.421 43.300 40.800 0.132 0.000 1.408 289 D HN 1.253 nan 8.370 nan 0.000 0.496 290 V N -2.692 117.298 119.914 0.127 0.000 3.074 290 V HA 0.905 4.947 4.120 -0.129 0.000 0.314 290 V C -0.499 175.708 176.094 0.189 0.000 1.117 290 V CA -0.686 61.711 62.300 0.162 0.000 1.014 290 V CB 1.491 33.408 31.823 0.156 0.000 1.057 290 V HN 0.953 nan 8.190 nan 0.000 0.438 291 T N -1.493 113.206 114.554 0.241 0.000 2.971 291 T HA 0.446 4.718 4.350 -0.129 0.000 0.304 291 T C -0.629 174.199 174.700 0.215 0.000 1.038 291 T CA -0.338 61.886 62.100 0.206 0.000 1.007 291 T CB 0.998 69.924 68.868 0.098 0.000 1.055 291 T HN 1.201 nan 8.240 nan 0.000 0.451 292 H N 2.773 121.848 119.070 0.007 0.000 2.815 292 H HA 0.332 4.810 4.556 -0.129 0.000 0.350 292 H C -0.405 174.723 175.328 -0.333 0.000 1.080 292 H CA -0.474 55.311 56.048 -0.440 0.000 1.433 292 H CB 0.513 30.078 29.762 -0.328 0.000 1.432 292 H HN 0.553 nan 8.280 nan 0.000 0.592 293 I N 4.831 125.013 120.570 -0.648 0.000 2.287 293 I HA 0.127 4.219 4.170 -0.129 0.000 0.290 293 I C 0.540 176.111 176.117 -0.911 0.000 1.069 293 I CA -0.555 60.408 61.300 -0.561 0.000 1.237 293 I CB 0.615 38.414 38.000 -0.335 0.000 1.418 293 I HN 0.633 nan 8.210 nan 0.000 0.481 294 A N 4.793 127.158 122.820 -0.759 0.000 2.598 294 A HA 0.299 4.541 4.320 -0.129 0.000 0.239 294 A C 1.408 178.770 177.584 -0.370 0.000 1.032 294 A CA 0.959 52.642 52.037 -0.591 0.000 0.760 294 A CB -0.302 18.520 19.000 -0.295 0.000 0.946 294 A HN 1.232 nan 8.150 nan 0.000 0.512 295 G N 1.038 109.682 108.800 -0.260 0.000 2.157 295 G HA2 -0.043 3.839 3.960 -0.129 0.000 0.248 295 G HA3 -0.043 3.839 3.960 -0.129 0.000 0.248 295 G C 0.419 175.262 174.900 -0.095 0.000 0.979 295 G CA 0.959 45.980 45.100 -0.131 0.000 0.650 295 G HN 2.461 nan 8.290 nan 0.000 0.529 296 S N -2.051 113.573 115.700 -0.126 0.000 2.794 296 S HA 0.701 5.093 4.470 -0.129 0.000 0.299 296 S C -0.227 174.355 174.600 -0.029 0.000 1.179 296 S CA -0.271 57.919 58.200 -0.017 0.000 0.838 296 S CB 1.285 64.467 63.200 -0.031 0.000 1.206 296 S HN 0.296 nan 8.310 nan 0.000 0.523 297 H N -0.086 119.027 119.070 0.073 0.000 2.467 297 H HA 0.537 5.014 4.556 -0.130 0.000 0.275 297 H C -1.312 174.093 175.328 0.128 0.000 1.131 297 H CA -0.333 55.776 56.048 0.102 0.000 0.989 297 H CB -0.074 29.745 29.762 0.095 0.000 1.696 297 H HN 0.432 nan 8.280 nan 0.000 0.574 298 D N -0.278 120.174 120.400 0.086 0.000 2.269 298 D HA 0.329 4.891 4.640 -0.129 0.000 0.244 298 D C -0.600 175.624 176.300 -0.127 0.000 0.992 298 D CA -0.293 53.757 54.000 0.083 0.000 0.894 298 D CB 1.499 42.310 40.800 0.017 0.000 1.248 298 D HN 0.094 nan 8.370 nan 0.000 0.468 299 Y N -0.207 120.175 120.300 0.136 0.000 2.553 299 Y HA 0.520 4.994 4.550 -0.126 0.000 0.347 299 Y C -0.306 175.661 175.900 0.112 0.000 1.019 299 Y CA -0.932 57.246 58.100 0.131 0.000 1.032 299 Y CB 1.451 39.991 38.460 0.132 0.000 1.284 299 Y HN 0.135 nan 8.280 nan 0.000 0.466 300 I N 3.656 124.351 120.570 0.208 0.000 2.377 300 I HA 0.432 4.525 4.170 -0.129 0.000 0.293 300 I C -0.532 175.681 176.117 0.159 0.000 0.987 300 I CA -0.657 60.707 61.300 0.106 0.000 1.185 300 I CB 1.536 39.548 38.000 0.020 0.000 1.341 300 I HN 0.485 nan 8.210 nan 0.000 0.455 301 M N 6.687 126.366 119.600 0.131 0.000 2.227 301 M HA 0.419 4.822 4.480 -0.129 0.000 0.335 301 M C -1.263 175.069 176.300 0.053 0.000 1.053 301 M CA -0.511 54.873 55.300 0.140 0.000 0.973 301 M CB 0.961 33.708 32.600 0.246 0.000 1.623 301 M HN 0.468 nan 8.290 nan 0.000 0.434 302 N N 6.666 125.409 118.700 0.072 0.000 2.437 302 N HA 0.306 4.968 4.740 -0.129 0.000 0.243 302 N C -0.848 174.701 175.510 0.065 0.000 1.041 302 N CA -0.147 52.936 53.050 0.056 0.000 0.940 302 N CB 0.885 39.416 38.487 0.073 0.000 1.133 302 N HN 0.720 nan 8.380 nan 0.000 0.506 303 L N 1.403 122.637 121.223 0.019 0.000 2.485 303 L HA 0.281 4.543 4.340 -0.129 0.000 0.275 303 L C 0.979 177.884 176.870 0.057 0.000 1.207 303 L CA -0.084 54.754 54.840 -0.002 0.000 0.855 303 L CB 0.231 42.201 42.059 -0.148 0.000 1.114 303 L HN 0.408 nan 8.230 nan 0.000 0.485 304 A N 2.040 124.879 122.820 0.032 0.000 2.387 304 A HA 0.721 4.964 4.320 -0.129 0.000 0.303 304 A C -0.143 177.433 177.584 -0.013 0.000 1.145 304 A CA -0.486 51.592 52.037 0.067 0.000 0.801 304 A CB 1.542 20.594 19.000 0.087 0.000 1.342 304 A HN 0.726 nan 8.150 nan 0.000 0.440 305 S N -0.057 115.659 115.700 0.028 0.000 2.614 305 S HA 0.168 4.560 4.470 -0.129 0.000 0.265 305 S C 0.583 175.078 174.600 -0.176 0.000 1.303 305 S CA -0.332 57.859 58.200 -0.016 0.000 1.000 305 S CB 0.590 63.821 63.200 0.051 0.000 0.935 305 S HN 0.601 nan 8.310 nan 0.000 0.551 306 Q N 1.651 121.337 119.800 -0.190 0.000 2.268 306 Q HA -0.170 4.092 4.340 -0.129 0.000 0.210 306 Q C 1.352 177.153 176.000 -0.331 0.000 0.988 306 Q CA 1.671 57.299 55.803 -0.292 0.000 0.883 306 Q CB -0.767 27.860 28.738 -0.185 0.000 0.911 306 Q HN 0.942 nan 8.270 nan 0.000 0.430 307 N N -1.839 116.771 118.700 -0.149 0.000 2.314 307 N HA -0.092 4.570 4.740 -0.129 0.000 0.200 307 N C -0.431 175.182 175.510 0.173 0.000 1.135 307 N CA 0.112 53.170 53.050 0.013 0.000 0.835 307 N CB -0.097 38.427 38.487 0.062 0.000 0.989 307 N HN 0.274 nan 8.380 nan 0.000 0.478 308 W N -0.048 121.275 121.300 0.039 0.000 2.560 308 W HA -0.201 4.377 4.660 -0.137 0.000 0.279 308 W C -0.297 176.251 176.519 0.048 0.000 1.090 308 W CA -0.037 57.334 57.345 0.043 0.000 0.535 308 W CB -2.562 26.917 29.460 0.032 0.000 2.121 308 W HN 0.129 nan 8.180 nan 0.000 1.314 309 N N 0.787 119.593 118.700 0.176 0.000 2.447 309 N HA 0.207 4.870 4.740 -0.129 0.000 0.271 309 N C 0.347 175.930 175.510 0.122 0.000 1.226 309 N CA -1.065 52.067 53.050 0.137 0.000 0.980 309 N CB 0.188 38.733 38.487 0.097 0.000 1.206 309 N HN -0.099 nan 8.380 nan 0.000 0.558 310 N N 0.952 119.713 118.700 0.102 0.000 2.356 310 N HA -0.124 4.538 4.740 -0.129 0.000 0.252 310 N C -0.980 174.600 175.510 0.116 0.000 1.241 310 N CA 0.707 53.816 53.050 0.099 0.000 0.861 310 N CB 0.265 38.786 38.487 0.056 0.000 1.075 310 N HN 0.437 nan 8.380 nan 0.000 0.461 311 Y N 1.830 122.142 120.300 0.018 0.000 2.365 311 Y HA 0.112 4.587 4.550 -0.125 0.000 0.340 311 Y C -0.237 175.666 175.900 0.006 0.000 1.016 311 Y CA -1.058 57.046 58.100 0.005 0.000 1.196 311 Y CB 0.477 38.940 38.460 0.004 0.000 1.167 311 Y HN 0.372 nan 8.280 nan 0.000 0.509 312 D N 8.512 128.561 120.400 -0.585 0.000 2.428 312 D HA 0.306 4.868 4.640 -0.129 0.000 0.221 312 D C -2.212 173.588 176.300 -0.832 0.000 1.123 312 D CA -2.592 51.082 54.000 -0.544 0.000 0.869 312 D CB 1.668 42.325 40.800 -0.238 0.000 1.032 312 D HN 0.385 nan 8.370 nan 0.000 0.506 313 P HA -0.013 nan 4.420 nan 0.000 0.230 313 P C 0.991 178.184 177.300 -0.179 0.000 1.158 313 P CA 0.654 63.474 63.100 -0.466 0.000 0.769 313 P CB 0.407 31.975 31.700 -0.221 0.000 0.807 314 T N -0.981 113.473 114.554 -0.166 0.000 2.951 314 T HA -0.061 4.211 4.350 -0.129 0.000 0.268 314 T C 0.650 175.327 174.700 -0.039 0.000 1.073 314 T CA 0.580 62.638 62.100 -0.071 0.000 1.134 314 T CB -0.519 68.309 68.868 -0.066 0.000 0.884 314 T HN 0.306 nan 8.240 nan 0.000 0.479 315 E N 1.973 122.133 120.200 -0.066 0.000 2.481 315 E HA -0.029 4.243 4.350 -0.129 0.000 0.263 315 E C -0.080 176.510 176.600 -0.016 0.000 0.992 315 E CA 0.200 56.575 56.400 -0.042 0.000 0.938 315 E CB 0.365 30.043 29.700 -0.036 0.000 0.933 315 E HN 0.494 nan 8.360 nan 0.000 0.453 316 E N 3.105 123.238 120.200 -0.113 0.000 2.676 316 E HA 0.059 4.331 4.350 -0.129 0.000 0.318 316 E C 0.039 176.447 176.600 -0.320 0.000 1.514 316 E CA 0.064 56.225 56.400 -0.399 0.000 1.667 316 E CB -0.802 28.527 29.700 -0.619 0.000 1.336 316 E HN 0.327 nan 8.360 nan 0.000 0.492 317 I N -4.175 116.431 120.570 0.060 0.000 2.828 317 I HA 0.400 4.493 4.170 -0.129 0.000 0.302 317 I C -2.490 173.714 176.117 0.145 0.000 1.101 317 I CA -3.171 58.184 61.300 0.091 0.000 1.031 317 I CB 2.247 40.263 38.000 0.026 0.000 1.231 317 I HN -0.233 nan 8.210 nan 0.000 0.427 318 P HA -0.010 nan 4.420 nan 0.000 0.218 318 P C 0.133 177.248 177.300 -0.310 0.000 1.148 318 P CA 1.579 64.609 63.100 -0.117 0.000 0.822 318 P CB 0.211 31.774 31.700 -0.228 0.000 0.784 319 A N -4.071 118.581 122.820 -0.280 0.000 2.456 319 A HA 0.503 4.745 4.320 -0.129 0.000 0.294 319 A C -3.036 174.483 177.584 -0.109 0.000 1.057 319 A CA -1.149 50.758 52.037 -0.216 0.000 0.623 319 A CB -0.198 18.519 19.000 -0.471 0.000 1.338 319 A HN -0.315 nan 8.150 nan 0.000 0.464 320 P HA 0.252 nan 4.420 nan 0.000 0.264 320 P C -0.448 176.792 177.300 -0.099 0.000 1.183 320 P CA 0.272 63.312 63.100 -0.100 0.000 0.763 320 P CB 0.119 31.652 31.700 -0.279 0.000 0.807 321 L N 2.603 123.790 121.223 -0.060 0.000 2.525 321 L HA 0.085 4.347 4.340 -0.129 0.000 0.278 321 L C 1.794 178.599 176.870 -0.109 0.000 1.218 321 L CA 1.013 55.810 54.840 -0.071 0.000 0.878 321 L CB -0.756 41.271 42.059 -0.053 0.000 1.127 321 L HN 0.825 nan 8.230 nan 0.000 0.492 322 G N 1.706 110.449 108.800 -0.095 0.000 2.195 322 G HA2 -0.260 3.623 3.960 -0.129 0.000 0.246 322 G HA3 -0.260 3.623 3.960 -0.129 0.000 0.246 322 G C 0.440 175.246 174.900 -0.156 0.000 0.984 322 G CA 0.148 45.175 45.100 -0.122 0.000 0.633 322 G HN 0.576 nan 8.290 nan 0.000 0.525 323 T N 4.251 118.727 114.554 -0.130 0.000 2.946 323 T HA 0.413 4.685 4.350 -0.129 0.000 0.311 323 T C -1.703 173.036 174.700 0.065 0.000 1.063 323 T CA 0.295 62.361 62.100 -0.057 0.000 1.139 323 T CB 1.206 70.113 68.868 0.064 0.000 0.994 323 T HN 0.263 nan 8.240 nan 0.000 0.547 324 P HA 0.129 nan 4.420 nan 0.000 0.268 324 P C -0.239 177.101 177.300 0.067 0.000 1.205 324 P CA -0.229 62.862 63.100 -0.015 0.000 0.771 324 P CB 0.485 32.047 31.700 -0.231 0.000 0.858 325 D N 1.992 122.436 120.400 0.073 0.000 2.755 325 D HA 0.216 4.778 4.640 -0.129 0.000 0.257 325 D C -0.276 176.131 176.300 0.179 0.000 1.291 325 D CA -0.513 53.613 54.000 0.209 0.000 0.836 325 D CB -0.876 40.103 40.800 0.299 0.000 1.059 325 D HN 0.283 nan 8.370 nan 0.000 0.486 326 F N -2.446 117.520 119.950 0.026 0.000 2.668 326 F HA 0.625 5.067 4.527 -0.142 0.000 0.309 326 F C -1.310 174.426 175.800 -0.107 0.000 1.117 326 F CA -1.753 56.216 58.000 -0.051 0.000 0.951 326 F CB 0.996 39.930 39.000 -0.111 0.000 1.323 326 F HN -0.274 nan 8.300 nan 0.000 0.451 327 V N 2.430 122.414 119.914 0.116 0.000 2.408 327 V HA 0.773 4.816 4.120 -0.129 0.000 0.267 327 V C 0.382 176.547 176.094 0.119 0.000 1.047 327 V CA 0.700 62.991 62.300 -0.015 0.000 0.937 327 V CB 0.203 32.020 31.823 -0.011 0.000 0.999 327 V HN 1.264 nan 8.190 nan 0.000 0.472 328 G N 4.597 113.402 108.800 0.008 0.000 2.451 328 G HA2 0.449 4.331 3.960 -0.129 0.000 0.292 328 G HA3 0.449 4.331 3.960 -0.129 0.000 0.292 328 G C -1.539 173.363 174.900 0.003 0.000 1.427 328 G CA -0.948 44.215 45.100 0.105 0.000 0.792 328 G HN 0.476 nan 8.290 nan 0.000 0.498 329 K N 0.840 121.270 120.400 0.050 0.000 2.347 329 K HA 0.450 4.692 4.320 -0.129 0.000 0.262 329 K C -0.400 176.266 176.600 0.110 0.000 1.052 329 K CA -0.293 56.017 56.287 0.037 0.000 0.946 329 K CB 1.500 34.020 32.500 0.033 0.000 1.220 329 K HN 0.317 nan 8.250 nan 0.000 0.450 330 I N 2.905 123.561 120.570 0.145 0.000 2.312 330 I HA 0.109 4.202 4.170 -0.129 0.000 0.291 330 I C 0.176 176.525 176.117 0.387 0.000 1.031 330 I CA -0.478 61.002 61.300 0.300 0.000 1.293 330 I CB 1.066 39.308 38.000 0.402 0.000 1.403 330 I HN 0.512 nan 8.210 nan 0.000 0.484 331 Q N 4.828 124.844 119.800 0.360 0.000 2.245 331 Q HA 0.717 4.979 4.340 -0.129 0.000 0.256 331 Q C -0.272 175.950 176.000 0.370 0.000 0.942 331 Q CA -0.438 55.587 55.803 0.368 0.000 0.896 331 Q CB 2.106 30.969 28.738 0.207 0.000 1.272 331 Q HN 0.873 nan 8.270 nan 0.000 0.442 332 G N 2.008 111.010 108.800 0.336 0.000 2.604 332 G HA2 0.455 4.337 3.960 -0.129 0.000 0.242 332 G HA3 0.455 4.337 3.960 -0.129 0.000 0.242 332 G C -1.536 173.323 174.900 -0.068 0.000 1.208 332 G CA -0.699 44.349 45.100 -0.086 0.000 0.912 332 G HN 0.550 nan 8.290 nan 0.000 0.502 333 M N 0.514 119.931 119.600 -0.305 0.000 2.457 333 M HA 0.515 4.918 4.480 -0.129 0.000 0.300 333 M C -1.287 174.940 176.300 -0.121 0.000 1.141 333 M CA -0.453 54.775 55.300 -0.120 0.000 0.901 333 M CB 2.768 35.301 32.600 -0.111 0.000 1.687 333 M HN 0.225 nan 8.290 nan 0.000 0.449 334 L N 2.122 123.341 121.223 -0.006 0.000 2.309 334 L HA 0.674 4.936 4.340 -0.129 0.000 0.282 334 L C 0.025 176.880 176.870 -0.025 0.000 1.036 334 L CA -0.423 54.408 54.840 -0.016 0.000 0.806 334 L CB 1.767 43.772 42.059 -0.090 0.000 1.220 334 L HN 0.744 nan 8.230 nan 0.000 0.429 335 T N 0.270 114.819 114.554 -0.009 0.000 2.893 335 T HA 0.726 4.998 4.350 -0.129 0.000 0.293 335 T C -0.862 173.848 174.700 0.017 0.000 1.027 335 T CA -0.866 61.224 62.100 -0.016 0.000 0.988 335 T CB 2.108 70.964 68.868 -0.020 0.000 1.043 335 T HN 0.654 nan 8.240 nan 0.000 0.461 336 Q N 0.317 120.114 119.800 -0.005 0.000 2.482 336 Q HA 0.729 4.991 4.340 -0.129 0.000 0.286 336 Q C -1.592 174.387 176.000 -0.035 0.000 1.007 336 Q CA -1.035 54.764 55.803 -0.006 0.000 0.801 336 Q CB 1.879 30.619 28.738 0.004 0.000 1.455 336 Q HN 0.584 nan 8.270 nan 0.000 0.398 337 T N 1.234 115.751 114.554 -0.061 0.000 2.876 337 T HA 0.505 4.777 4.350 -0.129 0.000 0.289 337 T C -0.844 173.817 174.700 -0.066 0.000 1.014 337 T CA -0.625 61.433 62.100 -0.070 0.000 0.986 337 T CB 1.775 70.584 68.868 -0.099 0.000 1.021 337 T HN 0.574 nan 8.240 nan 0.000 0.458 338 T N 3.104 117.628 114.554 -0.050 0.000 2.728 338 T HA 0.227 4.499 4.350 -0.129 0.000 0.296 338 T C 1.535 176.205 174.700 -0.050 0.000 0.940 338 T CA -0.514 61.562 62.100 -0.040 0.000 1.013 338 T CB 0.922 69.775 68.868 -0.025 0.000 0.912 338 T HN 0.470 nan 8.240 nan 0.000 0.484 339 R N 1.876 122.342 120.500 -0.057 0.000 2.103 339 R HA -0.186 4.076 4.340 -0.129 0.000 0.242 339 R C 1.905 178.178 176.300 -0.044 0.000 1.142 339 R CA 1.815 57.879 56.100 -0.061 0.000 0.960 339 R CB -0.005 30.259 30.300 -0.061 0.000 0.858 339 R HN 0.622 nan 8.270 nan 0.000 0.439 340 E N 0.155 120.335 120.200 -0.033 0.000 2.049 340 E HA -0.209 4.064 4.350 -0.129 0.000 0.198 340 E C 1.300 177.886 176.600 -0.024 0.000 1.007 340 E CA 1.886 58.271 56.400 -0.025 0.000 0.809 340 E CB -0.078 29.611 29.700 -0.017 0.000 0.749 340 E HN 0.588 nan 8.360 nan 0.000 0.450 341 D N -2.573 117.813 120.400 -0.025 0.000 2.474 341 D HA 0.176 4.738 4.640 -0.129 0.000 0.213 341 D C 1.065 177.348 176.300 -0.028 0.000 1.120 341 D CA 0.491 54.477 54.000 -0.023 0.000 0.836 341 D CB 0.268 41.057 40.800 -0.018 0.000 1.019 341 D HN 0.213 nan 8.370 nan 0.000 0.507 342 G N 0.838 109.617 108.800 -0.035 0.000 2.147 342 G HA2 -0.265 3.617 3.960 -0.129 0.000 0.244 342 G HA3 -0.265 3.617 3.960 -0.129 0.000 0.244 342 G C 0.319 175.197 174.900 -0.037 0.000 1.005 342 G CA 0.454 45.529 45.100 -0.041 0.000 0.713 342 G HN 0.820 nan 8.290 nan 0.000 0.515 343 S N -0.222 115.458 115.700 -0.032 0.000 2.592 343 S HA 0.767 5.159 4.470 -0.129 0.000 0.271 343 S C 0.308 174.887 174.600 -0.034 0.000 1.326 343 S CA 0.652 58.835 58.200 -0.029 0.000 1.024 343 S CB 2.032 65.220 63.200 -0.021 0.000 0.921 343 S HN 1.675 nan 8.310 nan 0.000 0.527 344 T N -1.061 113.471 114.554 -0.036 0.000 2.901 344 T HA 0.845 5.117 4.350 -0.129 0.000 0.293 344 T C -0.808 173.862 174.700 -0.051 0.000 1.084 344 T CA -1.221 60.853 62.100 -0.044 0.000 1.008 344 T CB 1.590 70.428 68.868 -0.050 0.000 1.170 344 T HN 1.090 nan 8.240 nan 0.000 0.509 345 R N 0.020 120.481 120.500 -0.065 0.000 2.692 345 R HA 0.829 5.091 4.340 -0.129 0.000 0.269 345 R C -1.945 174.246 176.300 -0.183 0.000 1.030 345 R CA -1.367 54.663 56.100 -0.118 0.000 0.882 345 R CB 1.427 31.705 30.300 -0.037 0.000 1.250 345 R HN 1.035 nan 8.270 nan 0.000 0.465 346 A N 1.481 124.068 122.820 -0.389 0.000 2.515 346 A HA 0.709 4.952 4.320 -0.129 0.000 0.298 346 A C -1.544 175.636 177.584 -0.674 0.000 1.059 346 A CA -0.759 51.067 52.037 -0.351 0.000 0.698 346 A CB 1.678 20.557 19.000 -0.203 0.000 1.289 346 A HN 0.794 nan 8.150 nan 0.000 0.404 347 H N 1.034 120.072 119.070 -0.054 0.000 2.954 347 H HA 0.283 4.761 4.556 -0.129 0.000 0.361 347 H C -0.828 174.495 175.328 -0.007 0.000 1.122 347 H CA -0.714 55.313 56.048 -0.035 0.000 1.217 347 H CB 1.972 31.698 29.762 -0.061 0.000 1.776 347 H HN 0.807 nan 8.280 nan 0.000 0.533 348 K N 1.889 122.364 120.400 0.125 0.000 2.401 348 K HA 0.497 4.740 4.320 -0.129 0.000 0.278 348 K C -0.812 175.889 176.600 0.168 0.000 1.018 348 K CA -0.113 56.243 56.287 0.115 0.000 0.981 348 K CB 0.363 32.918 32.500 0.092 0.000 0.933 348 K HN 0.724 nan 8.250 nan 0.000 0.477 349 A N 2.925 125.883 122.820 0.231 0.000 2.606 349 A HA 0.558 4.800 4.320 -0.129 0.000 0.293 349 A C -1.312 176.521 177.584 0.415 0.000 1.082 349 A CA -0.749 51.467 52.037 0.298 0.000 0.685 349 A CB 2.049 21.195 19.000 0.244 0.000 1.284 349 A HN 0.631 nan 8.150 nan 0.000 0.408 350 T N 0.624 115.380 114.554 0.336 0.000 2.886 350 T HA 0.567 4.840 4.350 -0.129 0.000 0.292 350 T C -1.259 173.525 174.700 0.140 0.000 1.012 350 T CA -0.426 61.833 62.100 0.264 0.000 0.982 350 T CB 1.515 70.485 68.868 0.170 0.000 1.018 350 T HN 1.370 nan 8.240 nan 0.000 0.451 351 V N 2.956 122.859 119.914 -0.018 0.000 2.409 351 V HA 0.704 4.746 4.120 -0.129 0.000 0.291 351 V C -0.188 175.792 176.094 -0.190 0.000 1.020 351 V CA -0.442 61.697 62.300 -0.267 0.000 0.848 351 V CB 1.653 33.118 31.823 -0.597 0.000 0.990 351 V HN 0.898 nan 8.190 nan 0.000 0.430 352 S N 4.011 119.603 115.700 -0.180 0.000 2.404 352 S HA 0.221 4.614 4.470 -0.129 0.000 0.309 352 S C 1.346 175.735 174.600 -0.352 0.000 1.076 352 S CA 0.123 58.213 58.200 -0.184 0.000 1.095 352 S CB 0.812 63.961 63.200 -0.086 0.000 0.972 352 S HN 1.143 nan 8.310 nan 0.000 0.484 353 T N 1.931 116.118 114.554 -0.612 0.000 3.113 353 T HA 0.076 4.348 4.350 -0.129 0.000 0.263 353 T C 1.515 175.869 174.700 -0.577 0.000 1.143 353 T CA 0.815 62.185 62.100 -1.216 0.000 1.090 353 T CB -0.203 67.919 68.868 -1.242 0.000 0.922 353 T HN 0.610 nan 8.240 nan 0.000 0.521 354 G N 0.582 109.214 108.800 -0.280 0.000 3.088 354 G HA2 0.239 4.121 3.960 -0.129 0.000 0.217 354 G HA3 0.239 4.121 3.960 -0.129 0.000 0.217 354 G C 0.448 175.304 174.900 -0.073 0.000 1.159 354 G CA -0.110 44.910 45.100 -0.134 0.000 0.760 354 G HN 0.566 nan 8.290 nan 0.000 0.550 355 S N 0.138 115.802 115.700 -0.060 0.000 2.580 355 S HA 0.188 4.580 4.470 -0.129 0.000 0.274 355 S C 1.891 176.470 174.600 -0.034 0.000 1.329 355 S CA -0.071 58.113 58.200 -0.026 0.000 1.036 355 S CB 1.408 64.621 63.200 0.021 0.000 0.919 355 S HN 0.523 nan 8.310 nan 0.000 0.515 356 V N 2.606 122.424 119.914 -0.160 0.000 2.867 356 V HA -0.035 4.008 4.120 -0.129 0.000 0.260 356 V C 1.517 177.448 176.094 -0.272 0.000 1.099 356 V CA 1.377 63.536 62.300 -0.234 0.000 1.122 356 V CB -1.176 30.449 31.823 -0.329 0.000 0.708 356 V HN 0.925 nan 8.190 nan 0.000 0.490 357 H N -0.914 118.156 119.070 0.000 0.000 2.539 357 H HA 0.248 4.726 4.556 -0.131 0.000 0.267 357 H C 0.464 175.770 175.328 -0.037 0.000 0.982 357 H CA -0.262 55.768 56.048 -0.030 0.000 1.146 357 H CB 0.073 29.808 29.762 -0.045 0.000 1.382 357 H HN 0.578 nan 8.280 nan 0.000 0.577 358 F N 3.421 123.325 119.950 -0.077 0.000 2.462 358 F HA 0.148 4.594 4.527 -0.134 0.000 0.354 358 F C 0.319 176.074 175.800 -0.076 0.000 1.192 358 F CA -0.598 57.328 58.000 -0.124 0.000 1.173 358 F CB 0.328 39.247 39.000 -0.134 0.000 1.402 358 F HN -0.170 nan 8.300 nan 0.000 0.595 359 T N 3.929 118.228 114.554 -0.425 0.000 3.532 359 T HA 0.308 4.580 4.350 -0.129 0.000 0.241 359 T C -2.059 172.431 174.700 -0.351 0.000 1.238 359 T CA -1.679 60.242 62.100 -0.298 0.000 1.405 359 T CB 0.515 69.308 68.868 -0.126 0.000 0.971 359 T HN 0.220 nan 8.240 nan 0.000 0.640 360 P HA -0.175 nan 4.420 nan 0.000 0.215 360 P C 1.654 178.828 177.300 -0.211 0.000 1.163 360 P CA 1.101 63.963 63.100 -0.397 0.000 0.894 360 P CB 0.189 31.696 31.700 -0.322 0.000 0.791 361 K N -0.070 120.296 120.400 -0.056 0.000 2.152 361 K HA -0.102 4.141 4.320 -0.129 0.000 0.206 361 K C 1.800 178.513 176.600 0.188 0.000 1.048 361 K CA 1.382 57.729 56.287 0.101 0.000 0.933 361 K CB -1.108 31.459 32.500 0.112 0.000 0.721 361 K HN 0.097 nan 8.250 nan 0.000 0.447 362 L N -1.501 119.770 121.223 0.080 0.000 2.492 362 L HA 0.166 4.428 4.340 -0.129 0.000 0.223 362 L C 1.153 178.110 176.870 0.146 0.000 1.132 362 L CA 0.543 55.440 54.840 0.095 0.000 0.850 362 L CB -0.156 41.917 42.059 0.024 0.000 0.966 362 L HN 0.548 nan 8.230 nan 0.000 0.454 363 G N 0.444 109.302 108.800 0.096 0.000 2.138 363 G HA2 -0.218 3.665 3.960 -0.129 0.000 0.193 363 G HA3 -0.218 3.665 3.960 -0.129 0.000 0.193 363 G C 0.133 175.002 174.900 -0.051 0.000 0.998 363 G CA 0.115 45.255 45.100 0.067 0.000 0.668 363 G HN 0.453 nan 8.290 nan 0.000 0.516 364 S N -1.634 113.989 115.700 -0.129 0.000 2.537 364 S HA 0.865 5.257 4.470 -0.129 0.000 0.270 364 S C -0.801 173.633 174.600 -0.275 0.000 1.142 364 S CA -0.203 57.907 58.200 -0.150 0.000 0.870 364 S CB 3.311 66.469 63.200 -0.070 0.000 1.112 364 S HN 1.259 nan 8.310 nan 0.000 0.466 365 V N 1.729 121.449 119.914 -0.322 0.000 3.130 365 V HA 0.650 4.692 4.120 -0.129 0.000 0.310 365 V C -0.858 175.006 176.094 -0.384 0.000 1.158 365 V CA -0.705 61.317 62.300 -0.463 0.000 1.029 365 V CB 2.141 33.457 31.823 -0.846 0.000 1.057 365 V HN 1.013 nan 8.190 nan 0.000 0.436 366 Q N 0.534 120.093 119.800 -0.402 0.000 2.365 366 Q HA 0.653 4.915 4.340 -0.129 0.000 0.269 366 Q C -2.188 173.541 176.000 -0.452 0.000 1.061 366 Q CA -0.562 55.072 55.803 -0.281 0.000 0.816 366 Q CB 2.352 31.014 28.738 -0.127 0.000 1.325 366 Q HN 0.693 nan 8.270 nan 0.000 0.446 367 Y N -0.014 120.277 120.300 -0.015 0.000 2.485 367 Y HA 0.440 4.910 4.550 -0.133 0.000 0.345 367 Y C 0.031 175.982 175.900 0.086 0.000 0.998 367 Y CA -0.804 57.298 58.100 0.004 0.000 1.059 367 Y CB 2.450 40.917 38.460 0.012 0.000 1.234 367 Y HN 0.446 nan 8.280 nan 0.000 0.461 368 T N 1.879 116.580 114.554 0.245 0.000 2.771 368 T HA 0.596 4.868 4.350 -0.129 0.000 0.281 368 T C -0.187 174.657 174.700 0.239 0.000 0.982 368 T CA -0.336 61.889 62.100 0.207 0.000 0.978 368 T CB 0.204 69.150 68.868 0.130 0.000 0.930 368 T HN 0.870 nan 8.240 nan 0.000 0.447 369 T N 1.124 115.837 114.554 0.266 0.000 2.762 369 T HA 0.469 4.741 4.350 -0.129 0.000 0.272 369 T C 0.436 175.248 174.700 0.186 0.000 0.982 369 T CA -0.393 61.843 62.100 0.227 0.000 1.013 369 T CB 1.379 70.378 68.868 0.220 0.000 1.309 369 T HN 0.545 nan 8.240 nan 0.000 0.572 370 D N -0.977 119.517 120.400 0.156 0.000 2.369 370 D HA 0.158 4.721 4.640 -0.129 0.000 0.211 370 D C 0.605 177.022 176.300 0.195 0.000 1.077 370 D CA -0.101 53.967 54.000 0.113 0.000 0.842 370 D CB 0.313 41.171 40.800 0.096 0.000 0.947 370 D HN 0.523 nan 8.370 nan 0.000 0.509 371 T N 0.331 115.003 114.554 0.196 0.000 2.907 371 T HA 0.430 4.703 4.350 -0.129 0.000 0.290 371 T C -0.609 174.150 174.700 0.098 0.000 1.066 371 T CA -0.626 61.534 62.100 0.100 0.000 1.012 371 T CB 1.481 70.171 68.868 -0.298 0.000 1.184 371 T HN 0.093 nan 8.240 nan 0.000 0.522 372 N N 0.331 118.965 118.700 -0.109 0.000 2.193 372 N HA 0.161 4.824 4.740 -0.129 0.000 0.236 372 N C -0.178 175.068 175.510 -0.441 0.000 1.347 372 N CA -0.289 52.514 53.050 -0.411 0.000 0.812 372 N CB -0.394 37.774 38.487 -0.532 0.000 1.297 372 N HN 0.639 nan 8.380 nan 0.000 0.499 373 N N -2.109 116.464 118.700 -0.211 0.000 1.900 373 N HA 0.099 4.761 4.740 -0.129 0.000 0.227 373 N C 0.062 175.526 175.510 -0.078 0.000 1.411 373 N CA -0.118 52.852 53.050 -0.134 0.000 0.780 373 N CB 0.160 38.600 38.487 -0.079 0.000 1.082 373 N HN -0.033 nan 8.380 nan 0.000 0.505 374 D N 0.330 120.657 120.400 -0.122 0.000 2.355 374 D HA 0.219 4.782 4.640 -0.129 0.000 0.206 374 D C -0.095 176.177 176.300 -0.047 0.000 1.010 374 D CA 0.222 54.193 54.000 -0.048 0.000 0.875 374 D CB 0.388 41.226 40.800 0.064 0.000 0.966 374 D HN 0.217 nan 8.370 nan 0.000 0.512 375 L N 1.688 122.807 121.223 -0.174 0.000 2.367 375 L HA 0.269 4.531 4.340 -0.129 0.000 0.275 375 L C 0.355 177.209 176.870 -0.025 0.000 1.129 375 L CA -0.123 54.619 54.840 -0.163 0.000 0.839 375 L CB 1.110 42.862 42.059 -0.511 0.000 1.133 375 L HN -0.003 nan 8.230 nan 0.000 0.453 376 Q N 1.058 120.858 119.800 -0.000 0.000 2.215 376 Q HA 0.367 4.629 4.340 -0.129 0.000 0.256 376 Q C -0.059 175.973 176.000 0.054 0.000 0.972 376 Q CA -0.726 55.097 55.803 0.033 0.000 0.889 376 Q CB 1.939 30.689 28.738 0.020 0.000 1.281 376 Q HN 0.680 nan 8.270 nan 0.000 0.456 377 T N -2.276 112.318 114.554 0.066 0.000 2.882 377 T HA 0.456 4.728 4.350 -0.129 0.000 0.287 377 T C 0.925 175.657 174.700 0.054 0.000 1.014 377 T CA -0.029 62.115 62.100 0.073 0.000 1.049 377 T CB 0.978 69.889 68.868 0.071 0.000 1.001 377 T HN 0.913 nan 8.240 nan 0.000 0.525 378 G N 1.516 110.351 108.800 0.060 0.000 2.283 378 G HA2 -0.169 3.713 3.960 -0.129 0.000 0.280 378 G HA3 -0.169 3.713 3.960 -0.129 0.000 0.280 378 G C -0.167 174.756 174.900 0.038 0.000 1.029 378 G CA -0.007 45.123 45.100 0.050 0.000 0.840 378 G HN 0.877 nan 8.290 nan 0.000 0.505 379 Q N -0.281 119.544 119.800 0.042 0.000 2.323 379 Q HA 0.275 4.538 4.340 -0.129 0.000 0.271 379 Q C -0.165 175.854 176.000 0.032 0.000 1.048 379 Q CA -1.034 54.777 55.803 0.013 0.000 0.792 379 Q CB 1.300 30.038 28.738 -0.001 0.000 1.280 379 Q HN 0.267 nan 8.270 nan 0.000 0.441 380 N N 1.576 120.262 118.700 -0.023 0.000 2.292 380 N HA 0.045 4.707 4.740 -0.129 0.000 0.258 380 N C -0.662 174.903 175.510 0.093 0.000 1.261 380 N CA 0.866 53.915 53.050 -0.003 0.000 0.845 380 N CB 0.460 38.601 38.487 -0.578 0.000 1.064 380 N HN 0.375 nan 8.380 nan 0.000 0.471 381 T N 1.623 116.385 114.554 0.345 0.000 2.912 381 T HA 0.413 4.685 4.350 -0.129 0.000 0.299 381 T C -0.180 174.758 174.700 0.395 0.000 1.052 381 T CA -0.809 61.446 62.100 0.259 0.000 0.996 381 T CB 2.298 71.247 68.868 0.134 0.000 1.070 381 T HN 0.367 nan 8.240 nan 0.000 0.465 382 K N 1.931 122.508 120.400 0.295 0.000 2.375 382 K HA 0.659 4.901 4.320 -0.129 0.000 0.249 382 K C -1.725 174.976 176.600 0.168 0.000 0.942 382 K CA -0.857 55.579 56.287 0.249 0.000 0.806 382 K CB 1.689 34.356 32.500 0.278 0.000 1.227 382 K HN 0.504 nan 8.250 nan 0.000 0.430 383 F N 2.353 122.340 119.950 0.061 0.000 2.426 383 F HA 0.383 4.868 4.527 -0.070 0.000 0.348 383 F C -0.989 174.851 175.800 0.067 0.000 1.124 383 F CA -0.214 57.818 58.000 0.053 0.000 1.008 383 F CB 1.734 40.862 39.000 0.213 0.000 1.139 383 F HN 0.355 nan 8.300 nan 0.000 0.452 384 T N 8.403 122.554 114.554 -0.671 0.000 2.756 384 T HA 0.366 4.638 4.350 -0.129 0.000 0.290 384 T C -2.710 171.490 174.700 -0.833 0.000 0.985 384 T CA -1.296 60.486 62.100 -0.529 0.000 0.955 384 T CB 1.277 69.965 68.868 -0.299 0.000 0.930 384 T HN 0.364 nan 8.240 nan 0.000 0.451 385 P HA 0.281 nan 4.420 nan 0.000 0.279 385 P C -0.065 177.143 177.300 -0.154 0.000 1.239 385 P CA -0.287 62.631 63.100 -0.304 0.000 0.789 385 P CB 1.683 33.295 31.700 -0.146 0.000 0.933 386 V N 1.568 121.529 119.914 0.078 0.000 3.029 386 V HA 0.421 4.463 4.120 -0.129 0.000 0.230 386 V C 1.078 177.378 176.094 0.342 0.000 1.254 386 V CA 1.402 63.783 62.300 0.135 0.000 1.276 386 V CB 0.263 32.118 31.823 0.054 0.000 1.080 386 V HN 0.884 nan 8.190 nan 0.000 0.495 387 G N -0.159 108.852 108.800 0.352 0.000 2.570 387 G HA2 0.537 4.419 3.960 -0.129 0.000 0.310 387 G HA3 0.537 4.419 3.960 -0.129 0.000 0.310 387 G C -1.669 173.306 174.900 0.125 0.000 1.266 387 G CA 0.301 45.517 45.100 0.192 0.000 0.825 387 G HN 0.624 nan 8.290 nan 0.000 0.483 388 V N -1.259 118.644 119.914 -0.018 0.000 2.960 388 V HA 0.900 4.943 4.120 -0.129 0.000 0.315 388 V C 0.129 176.218 176.094 -0.008 0.000 1.087 388 V CA -0.907 61.394 62.300 0.002 0.000 0.982 388 V CB 1.287 33.062 31.823 -0.081 0.000 1.039 388 V HN 1.271 nan 8.190 nan 0.000 0.437 389 I N -0.535 120.044 120.570 0.015 0.000 3.264 389 I HA 0.818 4.910 4.170 -0.129 0.000 0.309 389 I C -0.823 175.293 176.117 -0.002 0.000 1.099 389 I CA -0.707 60.593 61.300 -0.000 0.000 0.989 389 I CB 2.259 40.273 38.000 0.023 0.000 1.250 389 I HN 0.820 nan 8.210 nan 0.000 0.478 390 Q N 1.576 121.376 119.800 0.000 0.000 2.391 390 Q HA 0.410 4.672 4.340 -0.129 0.000 0.279 390 Q C -2.364 173.662 176.000 0.042 0.000 1.028 390 Q CA -0.447 55.370 55.803 0.023 0.000 0.836 390 Q CB 2.982 31.738 28.738 0.030 0.000 1.414 390 Q HN 0.869 nan 8.270 nan 0.000 0.397 391 D N 0.230 120.662 120.400 0.054 0.000 2.523 391 D HA 0.704 5.266 4.640 -0.129 0.000 0.236 391 D C -0.077 176.268 176.300 0.075 0.000 1.094 391 D CA 0.680 54.718 54.000 0.062 0.000 0.942 391 D CB 1.798 42.624 40.800 0.043 0.000 1.447 391 D HN 0.862 nan 8.370 nan 0.000 0.479 392 G N 1.125 109.972 108.800 0.078 0.000 2.814 392 G HA2 -0.205 3.677 3.960 -0.129 0.000 0.677 392 G HA3 -0.205 3.677 3.960 -0.129 0.000 0.677 392 G C 0.007 174.969 174.900 0.102 0.000 1.429 392 G CA -0.755 44.388 45.100 0.072 0.000 0.868 392 G HN 0.477 nan 8.290 nan 0.000 0.553 393 N N 0.458 119.196 118.700 0.063 0.000 2.294 393 N HA 0.260 4.922 4.740 -0.129 0.000 0.275 393 N C 1.012 176.537 175.510 0.025 0.000 1.291 393 N CA 0.546 53.617 53.050 0.036 0.000 0.933 393 N CB -0.092 38.372 38.487 -0.038 0.000 1.096 393 N HN 1.424 nan 8.380 nan 0.000 0.525 394 N N 0.329 118.965 118.700 -0.106 0.000 2.568 394 N HA -0.204 4.458 4.740 -0.129 0.000 0.277 394 N C -1.108 174.428 175.510 0.042 0.000 1.200 394 N CA 0.584 53.585 53.050 -0.081 0.000 0.702 394 N CB -1.727 36.742 38.487 -0.030 0.000 0.889 394 N HN 0.501 nan 8.380 nan 0.000 0.546 395 H N 1.699 120.711 119.070 -0.097 0.000 2.822 395 H HA 0.031 4.510 4.556 -0.128 0.000 0.373 395 H C 0.917 176.244 175.328 -0.001 0.000 1.223 395 H CA 0.059 56.074 56.048 -0.056 0.000 1.436 395 H CB 0.346 30.022 29.762 -0.143 0.000 1.439 395 H HN 0.506 nan 8.280 nan 0.000 0.618 396 Q N 0.203 120.104 119.800 0.168 0.000 2.377 396 Q HA -0.302 3.960 4.340 -0.129 0.000 0.234 396 Q C 1.160 177.185 176.000 0.041 0.000 0.847 396 Q CA 1.050 56.896 55.803 0.072 0.000 1.280 396 Q CB -1.314 27.457 28.738 0.054 0.000 1.717 396 Q HN 0.748 nan 8.270 nan 0.000 0.579 397 N N 0.843 119.576 118.700 0.055 0.000 2.381 397 N HA -0.149 4.513 4.740 -0.129 0.000 0.182 397 N C 0.375 175.899 175.510 0.024 0.000 1.025 397 N CA 1.856 54.929 53.050 0.038 0.000 0.888 397 N CB 0.130 38.641 38.487 0.040 0.000 0.965 397 N HN 0.735 nan 8.380 nan 0.000 0.438 398 E N -0.870 119.337 120.200 0.013 0.000 2.413 398 E HA 0.504 4.776 4.350 -0.129 0.000 0.277 398 E C -3.182 173.393 176.600 -0.042 0.000 0.958 398 E CA -2.110 54.286 56.400 -0.007 0.000 0.779 398 E CB 2.375 32.082 29.700 0.011 0.000 1.278 398 E HN -0.131 nan 8.360 nan 0.000 0.456 399 P HA 0.029 nan 4.420 nan 0.000 0.277 399 P C -0.877 176.371 177.300 -0.086 0.000 1.276 399 P CA -0.314 62.757 63.100 -0.048 0.000 0.788 399 P CB 0.425 32.103 31.700 -0.037 0.000 1.114 400 Q N -0.101 119.684 119.800 -0.025 0.000 2.508 400 Q HA 0.121 4.383 4.340 -0.129 0.000 0.247 400 Q C 1.222 177.176 176.000 -0.077 0.000 1.047 400 Q CA -0.282 55.508 55.803 -0.022 0.000 0.783 400 Q CB 0.984 29.762 28.738 0.067 0.000 1.172 400 Q HN 0.409 nan 8.270 nan 0.000 0.515 401 Q N 0.443 120.023 119.800 -0.366 0.000 2.364 401 Q HA -0.156 4.107 4.340 -0.129 0.000 0.209 401 Q C 0.326 176.033 176.000 -0.487 0.000 0.977 401 Q CA 1.416 56.848 55.803 -0.619 0.000 0.885 401 Q CB 0.023 28.110 28.738 -1.085 0.000 0.941 401 Q HN 0.701 nan 8.270 nan 0.000 0.464 402 W N 0.463 121.769 121.300 0.010 0.000 3.239 402 W HA 0.403 4.990 4.660 -0.122 0.000 0.348 402 W C -0.591 176.000 176.519 0.119 0.000 1.183 402 W CA -0.866 56.519 57.345 0.066 0.000 1.819 402 W CB 1.189 30.692 29.460 0.073 0.000 1.091 402 W HN -0.176 nan 8.180 nan 0.000 0.629 403 V N 2.839 122.917 119.914 0.274 0.000 2.334 403 V HA 0.226 4.268 4.120 -0.129 0.000 0.281 403 V C 0.305 176.477 176.094 0.131 0.000 1.016 403 V CA -0.927 61.487 62.300 0.190 0.000 0.832 403 V CB 0.684 32.590 31.823 0.138 0.000 0.999 403 V HN -0.031 nan 8.190 nan 0.000 0.439 404 L N 8.297 129.585 121.223 0.109 0.000 2.456 404 L HA 0.297 4.560 4.340 -0.129 0.000 0.272 404 L C -1.658 175.147 176.870 -0.108 0.000 1.189 404 L CA -1.157 53.693 54.840 0.016 0.000 0.846 404 L CB 0.727 42.805 42.059 0.033 0.000 1.111 404 L HN 0.419 nan 8.230 nan 0.000 0.475 405 P HA 0.102 nan 4.420 nan 0.000 0.278 405 P C -1.192 175.912 177.300 -0.327 0.000 1.266 405 P CA -0.659 62.303 63.100 -0.231 0.000 0.807 405 P CB 0.638 32.206 31.700 -0.219 0.000 1.094 406 N N 0.133 118.759 118.700 -0.123 0.000 2.555 406 N HA 0.107 4.769 4.740 -0.129 0.000 0.244 406 N C 0.829 176.333 175.510 -0.010 0.000 1.114 406 N CA -0.170 52.831 53.050 -0.082 0.000 0.963 406 N CB -0.273 38.200 38.487 -0.023 0.000 1.276 406 N HN 0.411 nan 8.380 nan 0.000 0.510 407 Y N 0.355 120.718 120.300 0.105 0.000 2.241 407 Y HA -0.222 4.248 4.550 -0.133 0.000 0.286 407 Y C 1.839 177.706 175.900 -0.055 0.000 1.166 407 Y CA 0.581 58.694 58.100 0.022 0.000 1.203 407 Y CB 0.250 38.738 38.460 0.047 0.000 0.977 407 Y HN 0.418 nan 8.280 nan 0.000 0.529 408 S N -0.777 114.994 115.700 0.119 0.000 2.568 408 S HA 0.360 4.752 4.470 -0.129 0.000 0.232 408 S C 1.096 175.693 174.600 -0.005 0.000 0.975 408 S CA 0.205 58.431 58.200 0.044 0.000 0.949 408 S CB -0.035 63.196 63.200 0.051 0.000 0.829 408 S HN 0.742 nan 8.310 nan 0.000 0.479 409 G N 2.613 111.407 108.800 -0.010 0.000 2.552 409 G HA2 -0.291 3.592 3.960 -0.129 0.000 0.265 409 G HA3 -0.291 3.592 3.960 -0.129 0.000 0.265 409 G C 0.353 175.219 174.900 -0.057 0.000 1.234 409 G CA -0.127 44.952 45.100 -0.035 0.000 0.944 409 G HN 0.317 nan 8.290 nan 0.000 0.568 410 R N 0.310 120.767 120.500 -0.072 0.000 2.313 410 R HA 0.102 4.365 4.340 -0.129 0.000 0.199 410 R C 2.626 178.874 176.300 -0.087 0.000 0.958 410 R CA 1.258 57.304 56.100 -0.090 0.000 1.047 410 R CB -1.044 29.206 30.300 -0.082 0.000 0.955 410 R HN 0.563 nan 8.270 nan 0.000 0.481 411 T N -0.134 114.384 114.554 -0.061 0.000 2.929 411 T HA 0.020 4.292 4.350 -0.129 0.000 0.271 411 T C 0.929 175.597 174.700 -0.054 0.000 1.085 411 T CA 1.380 63.454 62.100 -0.045 0.000 1.125 411 T CB 0.101 68.956 68.868 -0.021 0.000 0.874 411 T HN 0.504 nan 8.240 nan 0.000 0.494 412 G N -0.812 107.940 108.800 -0.081 0.000 2.355 412 G HA2 0.361 4.243 3.960 -0.129 0.000 0.296 412 G HA3 0.361 4.243 3.960 -0.129 0.000 0.296 412 G C -1.528 173.312 174.900 -0.099 0.000 1.507 412 G CA -0.959 44.084 45.100 -0.094 0.000 0.823 412 G HN 0.120 nan 8.290 nan 0.000 0.569 413 H N 0.343 119.422 119.070 0.016 0.000 2.745 413 H HA 0.202 4.680 4.556 -0.130 0.000 0.373 413 H C 0.684 176.038 175.328 0.043 0.000 1.226 413 H CA 0.115 56.177 56.048 0.023 0.000 1.435 413 H CB 0.619 30.390 29.762 0.015 0.000 1.461 413 H HN 0.358 nan 8.280 nan 0.000 0.616 414 N N 0.551 119.387 118.700 0.227 0.000 2.479 414 N HA 0.093 4.756 4.740 -0.129 0.000 0.257 414 N C -0.296 175.292 175.510 0.131 0.000 1.232 414 N CA -0.079 53.104 53.050 0.222 0.000 0.920 414 N CB 0.781 39.425 38.487 0.262 0.000 1.105 414 N HN 0.350 nan 8.380 nan 0.000 0.444 415 V N -1.544 118.417 119.914 0.078 0.000 2.962 415 V HA 0.490 4.532 4.120 -0.129 0.000 0.313 415 V C -0.166 175.881 176.094 -0.078 0.000 1.099 415 V CA -0.867 61.357 62.300 -0.126 0.000 0.971 415 V CB 1.401 33.017 31.823 -0.346 0.000 1.028 415 V HN 0.942 nan 8.190 nan 0.000 0.430 416 H N 0.040 119.156 119.070 0.078 0.000 2.770 416 H HA -0.140 4.338 4.556 -0.130 0.000 0.309 416 H C -0.142 175.231 175.328 0.075 0.000 1.206 416 H CA 0.534 56.620 56.048 0.063 0.000 1.147 416 H CB -1.384 28.404 29.762 0.044 0.000 1.422 416 H HN 0.593 nan 8.280 nan 0.000 0.420 417 L N 0.422 121.748 121.223 0.172 0.000 2.417 417 L HA 0.410 4.672 4.340 -0.129 0.000 0.268 417 L C 1.185 178.143 176.870 0.146 0.000 1.158 417 L CA -0.049 54.892 54.840 0.168 0.000 0.819 417 L CB 0.665 42.824 42.059 0.167 0.000 1.112 417 L HN 0.389 nan 8.230 nan 0.000 0.458 418 A N 4.824 127.732 122.820 0.147 0.000 2.407 418 A HA 0.422 4.664 4.320 -0.129 0.000 0.248 418 A C -2.128 175.528 177.584 0.120 0.000 1.082 418 A CA -1.124 50.992 52.037 0.132 0.000 0.785 418 A CB -0.401 18.685 19.000 0.144 0.000 1.020 418 A HN 0.487 nan 8.150 nan 0.000 0.489 419 P HA 0.245 nan 4.420 nan 0.000 0.270 419 P C -0.063 177.268 177.300 0.052 0.000 1.223 419 P CA 0.140 63.283 63.100 0.072 0.000 0.785 419 P CB 0.635 32.372 31.700 0.062 0.000 0.923 420 A N 2.115 124.953 122.820 0.030 0.000 2.425 420 A HA 0.393 4.635 4.320 -0.129 0.000 0.242 420 A C -0.017 177.521 177.584 -0.076 0.000 1.077 420 A CA -0.141 51.896 52.037 -0.001 0.000 0.781 420 A CB -0.065 18.935 19.000 0.000 0.000 1.020 420 A HN 0.389 nan 8.150 nan 0.000 0.494 421 V N 0.269 120.093 119.914 -0.151 0.000 2.823 421 V HA 0.819 4.861 4.120 -0.129 0.000 0.312 421 V C 0.205 176.108 176.094 -0.318 0.000 1.072 421 V CA 0.225 62.317 62.300 -0.347 0.000 0.937 421 V CB 1.628 33.132 31.823 -0.532 0.000 1.013 421 V HN 1.583 nan 8.190 nan 0.000 0.430 422 A N 4.702 127.307 122.820 -0.359 0.000 2.594 422 A HA 0.862 5.104 4.320 -0.129 0.000 0.296 422 A C -3.150 174.356 177.584 -0.129 0.000 1.061 422 A CA -1.179 50.741 52.037 -0.195 0.000 0.689 422 A CB 1.979 20.919 19.000 -0.099 0.000 1.280 422 A HN 0.590 nan 8.150 nan 0.000 0.406 423 P HA 0.178 nan 4.420 nan 0.000 0.276 423 P C 0.734 178.086 177.300 0.086 0.000 1.253 423 P CA 0.301 63.448 63.100 0.078 0.000 0.766 423 P CB 1.054 32.813 31.700 0.099 0.000 0.845 424 T N 0.117 114.745 114.554 0.124 0.000 3.044 424 T HA 0.072 4.344 4.350 -0.129 0.000 0.255 424 T C 0.535 175.336 174.700 0.169 0.000 1.073 424 T CA 0.026 62.200 62.100 0.123 0.000 1.125 424 T CB -0.492 68.450 68.868 0.123 0.000 0.908 424 T HN 0.164 nan 8.240 nan 0.000 0.480 425 F N 4.226 124.231 119.950 0.092 0.000 2.467 425 F HA 0.419 4.868 4.527 -0.130 0.000 0.362 425 F C -2.399 173.447 175.800 0.078 0.000 1.090 425 F CA -2.753 55.310 58.000 0.104 0.000 1.202 425 F CB 0.569 39.649 39.000 0.134 0.000 1.113 425 F HN -0.041 nan 8.300 nan 0.000 0.541 426 P HA 0.176 nan 4.420 nan 0.000 0.264 426 P C 0.345 177.635 177.300 -0.018 0.000 1.193 426 P CA 1.212 64.216 63.100 -0.159 0.000 0.763 426 P CB 0.550 32.091 31.700 -0.266 0.000 0.810 427 G N 1.664 110.486 108.800 0.038 0.000 2.175 427 G HA2 -0.208 3.674 3.960 -0.129 0.000 0.244 427 G HA3 -0.208 3.674 3.960 -0.129 0.000 0.244 427 G C 0.016 174.991 174.900 0.124 0.000 0.982 427 G CA -0.294 44.848 45.100 0.071 0.000 0.641 427 G HN 0.545 nan 8.290 nan 0.000 0.527 428 E N -0.108 120.196 120.200 0.174 0.000 2.222 428 E HA 0.699 4.972 4.350 -0.129 0.000 0.267 428 E C -0.048 176.623 176.600 0.118 0.000 0.963 428 E CA -0.552 55.956 56.400 0.179 0.000 0.837 428 E CB 1.233 31.092 29.700 0.266 0.000 1.183 428 E HN 0.388 nan 8.360 nan 0.000 0.403 429 Q N 0.797 120.653 119.800 0.093 0.000 2.456 429 Q HA 0.411 4.673 4.340 -0.129 0.000 0.283 429 Q C -0.950 175.038 176.000 -0.020 0.000 1.084 429 Q CA -0.776 55.050 55.803 0.038 0.000 0.801 429 Q CB 2.196 30.953 28.738 0.032 0.000 1.434 429 Q HN 0.373 nan 8.270 nan 0.000 0.419 430 L N 1.547 122.685 121.223 -0.141 0.000 2.461 430 L HA 0.163 4.426 4.340 -0.129 0.000 0.272 430 L C -0.397 176.151 176.870 -0.537 0.000 1.197 430 L CA -0.305 54.335 54.840 -0.334 0.000 0.836 430 L CB 0.119 41.799 42.059 -0.631 0.000 1.105 430 L HN 0.373 nan 8.230 nan 0.000 0.477 431 L N 3.336 124.331 121.223 -0.380 0.000 2.280 431 L HA 0.467 4.729 4.340 -0.129 0.000 0.287 431 L C -0.820 175.830 176.870 -0.366 0.000 1.023 431 L CA 0.305 54.952 54.840 -0.321 0.000 0.819 431 L CB 0.520 42.517 42.059 -0.104 0.000 1.212 431 L HN 0.166 nan 8.230 nan 0.000 0.420 432 F N 4.453 124.408 119.950 0.007 0.000 2.397 432 F HA 0.470 4.919 4.527 -0.130 0.000 0.331 432 F C -0.303 175.437 175.800 -0.100 0.000 1.090 432 F CA -0.355 57.709 58.000 0.108 0.000 1.065 432 F CB 1.013 40.168 39.000 0.259 0.000 1.184 432 F HN 0.254 nan 8.300 nan 0.000 0.499 433 F N 2.159 122.264 119.950 0.258 0.000 2.334 433 F HA 0.412 4.861 4.527 -0.130 0.000 0.367 433 F C 0.342 176.208 175.800 0.109 0.000 1.115 433 F CA -0.657 57.409 58.000 0.110 0.000 1.116 433 F CB 0.829 39.809 39.000 -0.032 0.000 1.230 433 F HN 0.333 nan 8.300 nan 0.000 0.484 434 R N 1.826 122.434 120.500 0.180 0.000 2.428 434 R HA 0.738 5.001 4.340 -0.129 0.000 0.294 434 R C -0.711 175.608 176.300 0.031 0.000 1.000 434 R CA -0.175 55.968 56.100 0.072 0.000 0.960 434 R CB 1.115 31.427 30.300 0.020 0.000 1.076 434 R HN 0.664 nan 8.270 nan 0.000 0.475 435 S N 0.634 116.317 115.700 -0.029 0.000 2.667 435 S HA 0.433 4.826 4.470 -0.129 0.000 0.292 435 S C -1.336 173.202 174.600 -0.104 0.000 1.126 435 S CA -0.712 57.467 58.200 -0.036 0.000 0.881 435 S CB 2.274 65.473 63.200 -0.002 0.000 1.132 435 S HN 0.622 nan 8.310 nan 0.000 0.492 436 T N 2.514 117.013 114.554 -0.092 0.000 2.874 436 T HA 0.375 4.647 4.350 -0.129 0.000 0.321 436 T C -0.091 174.523 174.700 -0.143 0.000 1.075 436 T CA -0.313 61.707 62.100 -0.132 0.000 0.966 436 T CB 0.092 68.900 68.868 -0.098 0.000 1.001 436 T HN 0.422 nan 8.240 nan 0.000 0.476 437 M N 5.791 125.245 119.600 -0.244 0.000 2.252 437 M HA 0.171 4.574 4.480 -0.129 0.000 0.348 437 M C -1.821 174.357 176.300 -0.203 0.000 1.334 437 M CA -1.539 53.570 55.300 -0.319 0.000 1.071 437 M CB 0.183 32.412 32.600 -0.619 0.000 1.763 437 M HN 0.237 nan 8.290 nan 0.000 0.452 438 P HA 0.067 nan 4.420 nan 0.000 0.269 438 P C -0.244 177.006 177.300 -0.083 0.000 1.209 438 P CA -0.118 62.945 63.100 -0.062 0.000 0.776 438 P CB 0.375 32.078 31.700 0.005 0.000 0.876 439 G N 0.879 109.630 108.800 -0.082 0.000 2.348 439 G HA2 0.374 4.256 3.960 -0.129 0.000 0.312 439 G HA3 0.374 4.256 3.960 -0.129 0.000 0.312 439 G C 0.472 175.334 174.900 -0.062 0.000 1.126 439 G CA -0.514 44.533 45.100 -0.088 0.000 0.865 439 G HN 0.560 nan 8.290 nan 0.000 0.474 440 C N 0.428 119.702 119.300 -0.044 0.000 3.183 440 C HA 0.657 5.039 4.460 -0.129 0.000 0.285 440 C C 1.010 175.975 174.990 -0.041 0.000 1.313 440 C CA -0.196 58.808 59.018 -0.024 0.000 1.711 440 C CB -0.980 26.773 27.740 0.022 0.000 2.135 440 C HN 0.730 nan 8.230 nan 0.000 0.651 441 S N -1.219 114.437 115.700 -0.074 0.000 2.714 441 S HA 0.483 4.875 4.470 -0.129 0.000 0.297 441 S C -0.272 174.253 174.600 -0.125 0.000 0.993 441 S CA 0.849 58.994 58.200 -0.091 0.000 0.844 441 S CB 0.137 63.314 63.200 -0.038 0.000 1.043 441 S HN 1.615 nan 8.310 nan 0.000 0.457 442 G N 2.914 111.596 108.800 -0.198 0.000 2.553 442 G HA2 -0.201 3.681 3.960 -0.129 0.000 0.242 442 G HA3 -0.201 3.681 3.960 -0.129 0.000 0.242 442 G C -1.219 173.409 174.900 -0.454 0.000 1.277 442 G CA 0.333 45.306 45.100 -0.211 0.000 0.910 442 G HN 1.211 nan 8.290 nan 0.000 0.576 443 Y N 1.795 121.976 120.300 -0.199 0.000 2.747 443 Y HA 0.484 4.958 4.550 -0.127 0.000 0.362 443 Y C -1.730 174.099 175.900 -0.119 0.000 1.026 443 Y CA -1.526 56.438 58.100 -0.227 0.000 1.135 443 Y CB 1.275 39.430 38.460 -0.508 0.000 1.175 443 Y HN 0.439 nan 8.280 nan 0.000 0.643 444 P HA 0.035 nan 4.420 nan 0.000 0.277 444 P C -0.251 177.012 177.300 -0.062 0.000 1.240 444 P CA -0.382 62.693 63.100 -0.042 0.000 0.798 444 P CB 1.288 32.940 31.700 -0.081 0.000 0.979 445 N N 2.552 121.200 118.700 -0.086 0.000 2.402 445 N HA 0.120 4.782 4.740 -0.129 0.000 0.252 445 N C 0.619 176.006 175.510 -0.206 0.000 1.118 445 N CA 0.010 52.985 53.050 -0.124 0.000 0.945 445 N CB -0.077 38.333 38.487 -0.128 0.000 1.147 445 N HN 0.318 nan 8.380 nan 0.000 0.495 446 M N 1.489 120.968 119.600 -0.202 0.000 2.495 446 M HA 0.097 4.499 4.480 -0.129 0.000 0.237 446 M C -0.049 176.069 176.300 -0.302 0.000 1.131 446 M CA -0.024 55.125 55.300 -0.252 0.000 1.032 446 M CB -0.176 32.308 32.600 -0.193 0.000 1.513 446 M HN 0.379 nan 8.290 nan 0.000 0.488 447 N N 1.653 120.164 118.700 -0.314 0.000 2.497 447 N HA 0.268 4.930 4.740 -0.129 0.000 0.268 447 N C -1.179 174.062 175.510 -0.448 0.000 1.171 447 N CA -0.139 52.700 53.050 -0.352 0.000 0.948 447 N CB 0.849 39.113 38.487 -0.372 0.000 1.069 447 N HN 0.040 nan 8.380 nan 0.000 0.460 448 L N 2.982 123.970 121.223 -0.392 0.000 2.406 448 L HA 0.365 4.627 4.340 -0.129 0.000 0.270 448 L C -1.502 175.199 176.870 -0.282 0.000 0.982 448 L CA -0.576 54.007 54.840 -0.429 0.000 0.843 448 L CB 1.316 43.148 42.059 -0.378 0.000 1.225 448 L HN 0.459 nan 8.230 nan 0.000 0.412 449 D N 4.473 124.665 120.400 -0.346 0.000 2.256 449 D HA 0.470 5.032 4.640 -0.129 0.000 0.240 449 D C -0.467 175.911 176.300 0.129 0.000 1.062 449 D CA -0.073 53.883 54.000 -0.073 0.000 0.832 449 D CB 1.574 42.260 40.800 -0.190 0.000 1.135 449 D HN 0.666 nan 8.370 nan 0.000 0.484 450 C N 0.547 120.021 119.300 0.290 0.000 2.470 450 C HA 0.552 4.934 4.460 -0.129 0.000 0.341 450 C C 1.802 177.081 174.990 0.481 0.000 1.190 450 C CA -0.830 58.382 59.018 0.323 0.000 1.904 450 C CB 0.301 28.146 27.740 0.175 0.000 2.354 450 C HN 0.662 nan 8.230 nan 0.000 0.509 451 L N 0.317 121.784 121.223 0.406 0.000 2.270 451 L HA 0.257 4.519 4.340 -0.129 0.000 0.210 451 L C 0.095 177.112 176.870 0.245 0.000 1.104 451 L CA 0.993 56.083 54.840 0.416 0.000 0.804 451 L CB -0.440 41.844 42.059 0.375 0.000 0.937 451 L HN 0.621 nan 8.230 nan 0.000 0.450 452 L N -1.310 119.901 121.223 -0.020 0.000 2.482 452 L HA 0.452 4.714 4.340 -0.129 0.000 0.263 452 L C -2.654 173.865 176.870 -0.584 0.000 0.957 452 L CA -1.955 52.636 54.840 -0.415 0.000 0.836 452 L CB 2.082 44.156 42.059 0.024 0.000 1.324 452 L HN -0.361 nan 8.230 nan 0.000 0.406 453 P HA 0.026 nan 4.420 nan 0.000 0.269 453 P C -0.026 177.087 177.300 -0.311 0.000 1.215 453 P CA -0.185 62.483 63.100 -0.719 0.000 0.780 453 P CB 0.786 31.858 31.700 -1.046 0.000 0.898 454 Q N 2.622 122.328 119.800 -0.156 0.000 2.135 454 Q HA -0.239 4.023 4.340 -0.129 0.000 0.204 454 Q C 1.518 177.497 176.000 -0.035 0.000 0.981 454 Q CA 1.957 57.721 55.803 -0.065 0.000 0.856 454 Q CB -0.506 28.208 28.738 -0.040 0.000 0.902 454 Q HN 0.403 nan 8.270 nan 0.000 0.425 455 E N -1.208 118.980 120.200 -0.020 0.000 2.204 455 E HA -0.180 4.092 4.350 -0.129 0.000 0.194 455 E C 1.599 178.238 176.600 0.064 0.000 0.989 455 E CA 0.829 57.253 56.400 0.040 0.000 0.824 455 E CB -0.746 28.995 29.700 0.069 0.000 0.756 455 E HN 0.456 nan 8.360 nan 0.000 0.477 456 W N 1.553 122.640 121.300 -0.354 0.000 2.381 456 W HA -0.043 4.540 4.660 -0.128 0.000 0.301 456 W C 2.433 178.530 176.519 -0.703 0.000 1.205 456 W CA 0.391 57.331 57.345 -0.674 0.000 1.285 456 W CB -1.012 28.069 29.460 -0.631 0.000 1.133 456 W HN -0.097 nan 8.180 nan 0.000 0.521 457 V N 0.448 120.331 119.914 -0.051 0.000 2.343 457 V HA -0.327 3.715 4.120 -0.129 0.000 0.247 457 V C 2.245 178.381 176.094 0.069 0.000 1.051 457 V CA 2.111 64.453 62.300 0.069 0.000 1.036 457 V CB -0.963 30.905 31.823 0.075 0.000 0.654 457 V HN 0.234 nan 8.190 nan 0.000 0.451 458 Q N -0.863 118.952 119.800 0.025 0.000 2.084 458 Q HA -0.262 4.000 4.340 -0.129 0.000 0.202 458 Q C 2.238 178.301 176.000 0.104 0.000 0.978 458 Q CA 2.115 57.953 55.803 0.058 0.000 0.844 458 Q CB -0.300 28.457 28.738 0.031 0.000 0.898 458 Q HN 0.766 nan 8.270 nan 0.000 0.426 459 H N 0.063 119.072 119.070 -0.101 0.000 2.326 459 H HA -0.095 4.383 4.556 -0.131 0.000 0.301 459 H C 1.620 176.957 175.328 0.015 0.000 1.081 459 H CA 1.787 57.753 56.048 -0.137 0.000 1.334 459 H CB -0.184 29.363 29.762 -0.359 0.000 1.385 459 H HN 0.198 nan 8.280 nan 0.000 0.504 460 F N -1.365 118.676 119.950 0.153 0.000 2.134 460 F HA -0.261 4.191 4.527 -0.126 0.000 0.299 460 F C 2.273 178.131 175.800 0.097 0.000 1.097 460 F CA 0.740 58.819 58.000 0.131 0.000 1.264 460 F CB -0.486 38.640 39.000 0.211 0.000 1.001 460 F HN 0.237 nan 8.300 nan 0.000 0.479 461 Y N 1.471 121.886 120.300 0.192 0.000 2.128 461 Y HA -0.302 4.173 4.550 -0.124 0.000 0.284 461 Y C 2.398 178.318 175.900 0.033 0.000 1.154 461 Y CA 1.876 60.036 58.100 0.100 0.000 1.149 461 Y CB -0.583 37.919 38.460 0.071 0.000 0.976 461 Y HN 0.089 nan 8.280 nan 0.000 0.505 462 Q N -0.657 119.151 119.800 0.014 0.000 2.137 462 Q HA -0.125 4.138 4.340 -0.129 0.000 0.198 462 Q C 2.112 178.015 176.000 -0.161 0.000 0.960 462 Q CA 1.169 56.901 55.803 -0.119 0.000 0.847 462 Q CB 0.039 28.755 28.738 -0.037 0.000 0.915 462 Q HN 0.449 nan 8.270 nan 0.000 0.448 463 E N 0.472 120.571 120.200 -0.169 0.000 2.072 463 E HA -0.038 4.234 4.350 -0.129 0.000 0.190 463 E C 0.829 177.399 176.600 -0.051 0.000 0.982 463 E CA 0.792 57.105 56.400 -0.145 0.000 0.803 463 E CB -0.071 29.505 29.700 -0.206 0.000 0.755 463 E HN 0.298 nan 8.360 nan 0.000 0.453 464 A N 0.767 123.584 122.820 -0.005 0.000 2.665 464 A HA -0.215 4.027 4.320 -0.129 0.000 0.301 464 A C 0.665 178.265 177.584 0.027 0.000 1.509 464 A CA 0.774 52.811 52.037 0.001 0.000 0.789 464 A CB -2.049 16.906 19.000 -0.075 0.000 1.024 464 A HN 0.269 nan 8.150 nan 0.000 0.460 465 A N 0.028 122.910 122.820 0.103 0.000 2.409 465 A HA 0.596 4.839 4.320 -0.129 0.000 0.262 465 A C -1.737 175.887 177.584 0.067 0.000 1.113 465 A CA -1.122 50.992 52.037 0.128 0.000 0.790 465 A CB -0.036 19.125 19.000 0.268 0.000 1.046 465 A HN 0.396 nan 8.150 nan 0.000 0.496 466 P HA 0.257 nan 4.420 nan 0.000 0.267 466 P C -0.300 176.835 177.300 -0.275 0.000 1.209 466 P CA 0.280 63.306 63.100 -0.124 0.000 0.763 466 P CB 0.795 32.426 31.700 -0.114 0.000 0.816 467 A N 3.897 126.450 122.820 -0.446 0.000 2.454 467 A HA 0.067 4.310 4.320 -0.129 0.000 0.260 467 A C 0.986 177.880 177.584 -1.150 0.000 1.106 467 A CA -0.028 51.405 52.037 -1.007 0.000 0.780 467 A CB -0.114 18.465 19.000 -0.702 0.000 1.044 467 A HN 0.581 nan 8.150 nan 0.000 0.498 468 Q N 0.975 119.630 119.800 -1.907 0.000 2.360 468 Q HA 0.144 4.406 4.340 -0.129 0.000 0.202 468 Q C 0.484 175.994 176.000 -0.816 0.000 0.915 468 Q CA 0.661 55.778 55.803 -1.143 0.000 0.943 468 Q CB 0.306 28.452 28.738 -0.987 0.000 1.064 468 Q HN 0.765 nan 8.270 nan 0.000 0.511 469 S N -1.277 113.879 115.700 -0.906 0.000 2.661 469 S HA 0.135 4.528 4.470 -0.129 0.000 0.268 469 S C -0.915 173.532 174.600 -0.254 0.000 1.162 469 S CA -0.713 57.283 58.200 -0.340 0.000 0.817 469 S CB 1.084 64.264 63.200 -0.033 0.000 1.141 469 S HN -0.009 nan 8.310 nan 0.000 0.477 470 D N 0.392 120.732 120.400 -0.100 0.000 2.355 470 D HA 0.194 4.757 4.640 -0.129 0.000 0.218 470 D C -0.033 176.276 176.300 0.016 0.000 1.004 470 D CA 0.906 54.874 54.000 -0.054 0.000 0.880 470 D CB 0.384 41.160 40.800 -0.040 0.000 0.911 470 D HN 0.253 nan 8.370 nan 0.000 0.528 471 V N 0.876 120.837 119.914 0.078 0.000 2.525 471 V HA 0.556 4.598 4.120 -0.129 0.000 0.299 471 V C -0.340 175.824 176.094 0.116 0.000 1.034 471 V CA -1.201 61.098 62.300 -0.002 0.000 0.863 471 V CB 1.819 33.566 31.823 -0.126 0.000 0.999 471 V HN -0.002 nan 8.190 nan 0.000 0.423 472 A N 4.835 127.593 122.820 -0.104 0.000 2.274 472 A HA 0.796 5.038 4.320 -0.129 0.000 0.309 472 A C -0.774 176.741 177.584 -0.114 0.000 1.226 472 A CA -0.442 51.408 52.037 -0.311 0.000 0.853 472 A CB 0.842 19.358 19.000 -0.807 0.000 1.146 472 A HN 0.881 nan 8.150 nan 0.000 0.518 473 L N 4.083 125.227 121.223 -0.131 0.000 2.281 473 L HA 0.546 4.808 4.340 -0.129 0.000 0.285 473 L C -0.697 176.126 176.870 -0.079 0.000 1.074 473 L CA 0.228 54.971 54.840 -0.161 0.000 0.817 473 L CB 0.247 42.106 42.059 -0.333 0.000 1.168 473 L HN 0.603 nan 8.230 nan 0.000 0.434 474 L N 4.978 126.227 121.223 0.043 0.000 2.330 474 L HA 0.660 4.923 4.340 -0.129 0.000 0.271 474 L C -0.386 176.497 176.870 0.022 0.000 1.013 474 L CA -1.090 53.818 54.840 0.113 0.000 0.816 474 L CB 1.772 44.043 42.059 0.354 0.000 1.287 474 L HN 0.490 nan 8.230 nan 0.000 0.435 475 R N 1.068 121.526 120.500 -0.071 0.000 2.480 475 R HA 0.398 4.661 4.340 -0.129 0.000 0.306 475 R C -1.197 174.877 176.300 -0.376 0.000 0.958 475 R CA -0.458 55.514 56.100 -0.213 0.000 0.861 475 R CB 1.430 31.610 30.300 -0.199 0.000 1.171 475 R HN 0.343 nan 8.270 nan 0.000 0.445 476 F N 4.081 123.526 119.950 -0.841 0.000 2.413 476 F HA 0.455 4.903 4.527 -0.132 0.000 0.359 476 F C -0.442 174.955 175.800 -0.671 0.000 1.122 476 F CA -0.315 57.069 58.000 -1.026 0.000 1.160 476 F CB 0.616 38.629 39.000 -1.645 0.000 1.146 476 F HN 0.203 nan 8.300 nan 0.000 0.514 477 V N 6.945 126.272 119.914 -0.979 0.000 2.715 477 V HA 0.420 4.462 4.120 -0.129 0.000 0.310 477 V C -0.935 174.697 176.094 -0.771 0.000 1.054 477 V CA -0.820 61.048 62.300 -0.719 0.000 0.928 477 V CB 1.846 33.293 31.823 -0.627 0.000 1.007 477 V HN 0.761 nan 8.190 nan 0.000 0.437 478 N N 6.975 125.448 118.700 -0.378 0.000 2.462 478 N HA 0.402 5.064 4.740 -0.129 0.000 0.242 478 N C -1.552 173.878 175.510 -0.133 0.000 1.010 478 N CA -2.083 50.839 53.050 -0.213 0.000 0.939 478 N CB 1.886 40.329 38.487 -0.073 0.000 1.127 478 N HN 0.471 nan 8.380 nan 0.000 0.509 479 P HA -0.127 nan 4.420 nan 0.000 0.221 479 P C 0.179 177.496 177.300 0.029 0.000 1.145 479 P CA 1.064 64.209 63.100 0.075 0.000 0.795 479 P CB 0.718 32.548 31.700 0.218 0.000 0.775 480 D N 0.159 120.567 120.400 0.013 0.000 2.113 480 D HA -0.086 4.476 4.640 -0.129 0.000 0.206 480 D C 2.089 178.388 176.300 -0.001 0.000 0.979 480 D CA 2.324 56.330 54.000 0.010 0.000 0.862 480 D CB -1.108 39.701 40.800 0.015 0.000 1.013 480 D HN 0.270 nan 8.370 nan 0.000 0.455 481 T N -2.342 112.207 114.554 -0.008 0.000 3.055 481 T HA 0.196 4.468 4.350 -0.129 0.000 0.265 481 T C 1.725 176.411 174.700 -0.024 0.000 1.111 481 T CA 1.128 63.221 62.100 -0.012 0.000 1.118 481 T CB 0.018 68.880 68.868 -0.009 0.000 0.909 481 T HN 0.312 nan 8.240 nan 0.000 0.501 482 G N 1.235 110.013 108.800 -0.038 0.000 2.168 482 G HA2 -0.297 3.585 3.960 -0.129 0.000 0.263 482 G HA3 -0.297 3.585 3.960 -0.129 0.000 0.263 482 G C 0.170 175.027 174.900 -0.071 0.000 0.977 482 G CA 0.217 45.286 45.100 -0.051 0.000 0.659 482 G HN 0.702 nan 8.290 nan 0.000 0.533 483 R N -0.674 119.785 120.500 -0.068 0.000 2.486 483 R HA 0.602 4.864 4.340 -0.129 0.000 0.286 483 R C 0.405 176.650 176.300 -0.093 0.000 0.999 483 R CA -0.561 55.500 56.100 -0.064 0.000 0.993 483 R CB 1.578 31.859 30.300 -0.031 0.000 1.084 483 R HN 0.079 nan 8.270 nan 0.000 0.487 484 V N 4.568 124.430 119.914 -0.086 0.000 2.583 484 V HA 0.033 4.076 4.120 -0.129 0.000 0.287 484 V C 0.659 176.738 176.094 -0.026 0.000 1.051 484 V CA -0.023 62.215 62.300 -0.103 0.000 1.010 484 V CB 1.417 33.178 31.823 -0.102 0.000 0.988 484 V HN 0.662 nan 8.190 nan 0.000 0.478 485 L N 5.515 126.745 121.223 0.012 0.000 2.269 485 L HA 0.451 4.714 4.340 -0.129 0.000 0.200 485 L C 0.131 177.144 176.870 0.239 0.000 1.069 485 L CA 1.343 56.276 54.840 0.154 0.000 0.804 485 L CB 0.140 42.391 42.059 0.319 0.000 0.987 485 L HN 0.715 nan 8.230 nan 0.000 0.468 486 F N -1.544 118.416 119.950 0.017 0.000 2.773 486 F HA 0.584 5.032 4.527 -0.131 0.000 0.314 486 F C -1.063 174.755 175.800 0.030 0.000 1.160 486 F CA -1.260 56.741 58.000 0.002 0.000 0.920 486 F CB 0.486 39.462 39.000 -0.041 0.000 1.323 486 F HN 0.076 nan 8.300 nan 0.000 0.457 487 E N 0.786 121.084 120.200 0.163 0.000 2.320 487 E HA 0.800 5.073 4.350 -0.129 0.000 0.264 487 E C -1.202 175.565 176.600 0.279 0.000 0.923 487 E CA -0.936 55.514 56.400 0.083 0.000 0.796 487 E CB 2.542 32.295 29.700 0.090 0.000 1.262 487 E HN 1.238 nan 8.360 nan 0.000 0.428 488 C N -0.643 118.799 119.300 0.236 0.000 3.318 488 C HA 0.657 5.039 4.460 -0.129 0.000 0.322 488 C C -1.172 173.919 174.990 0.169 0.000 1.398 488 C CA -1.165 58.022 59.018 0.282 0.000 1.339 488 C CB 1.002 29.014 27.740 0.453 0.000 1.668 488 C HN 0.821 nan 8.230 nan 0.000 0.462 489 K N 0.908 121.366 120.400 0.096 0.000 2.240 489 K HA 0.616 4.859 4.320 -0.129 0.000 0.271 489 K C -1.173 175.318 176.600 -0.182 0.000 1.018 489 K CA -0.399 55.818 56.287 -0.118 0.000 0.874 489 K CB 1.669 33.992 32.500 -0.295 0.000 1.098 489 K HN 0.618 nan 8.250 nan 0.000 0.458 490 L N 4.701 125.820 121.223 -0.172 0.000 2.277 490 L HA 0.221 4.483 4.340 -0.129 0.000 0.284 490 L C -0.579 176.099 176.870 -0.320 0.000 1.028 490 L CA -0.220 54.566 54.840 -0.090 0.000 0.835 490 L CB 0.146 42.262 42.059 0.095 0.000 1.215 490 L HN 0.560 nan 8.230 nan 0.000 0.425 491 H N 3.968 122.867 119.070 -0.285 0.000 2.732 491 H HA 0.076 4.554 4.556 -0.130 0.000 0.351 491 H C 0.669 175.870 175.328 -0.212 0.000 1.090 491 H CA 0.425 56.263 56.048 -0.351 0.000 1.431 491 H CB 1.126 30.384 29.762 -0.840 0.000 1.447 491 H HN 0.656 nan 8.280 nan 0.000 0.582 492 K N 0.747 121.118 120.400 -0.049 0.000 2.281 492 K HA -0.149 4.093 4.320 -0.129 0.000 0.203 492 K C 1.827 178.411 176.600 -0.027 0.000 1.046 492 K CA 1.531 57.770 56.287 -0.081 0.000 0.938 492 K CB 0.046 32.488 32.500 -0.096 0.000 0.737 492 K HN 0.253 nan 8.250 nan 0.000 0.458 493 S N 0.195 115.930 115.700 0.059 0.000 2.447 493 S HA 0.045 4.438 4.470 -0.129 0.000 0.233 493 S C 0.978 175.714 174.600 0.226 0.000 1.006 493 S CA 0.889 59.185 58.200 0.160 0.000 0.957 493 S CB -0.461 62.909 63.200 0.284 0.000 0.773 493 S HN 0.760 nan 8.310 nan 0.000 0.507 494 G N 0.409 109.333 108.800 0.206 0.000 2.455 494 G HA2 -0.055 3.827 3.960 -0.129 0.000 0.169 494 G HA3 -0.055 3.827 3.960 -0.129 0.000 0.169 494 G C -0.516 174.651 174.900 0.445 0.000 1.074 494 G CA -0.160 45.117 45.100 0.294 0.000 0.796 494 G HN 1.033 nan 8.290 nan 0.000 0.489 495 Y N -2.896 117.570 120.300 0.277 0.000 2.677 495 Y HA 0.761 5.233 4.550 -0.131 0.000 0.334 495 Y C -0.897 175.221 175.900 0.364 0.000 1.196 495 Y CA -1.773 56.498 58.100 0.285 0.000 1.059 495 Y CB 1.029 39.607 38.460 0.196 0.000 1.315 495 Y HN 0.478 nan 8.280 nan 0.000 0.455 496 V N 1.908 122.103 119.914 0.469 0.000 2.680 496 V HA 0.824 4.866 4.120 -0.129 0.000 0.309 496 V C -0.432 175.848 176.094 0.311 0.000 1.052 496 V CA -0.085 62.424 62.300 0.349 0.000 0.908 496 V CB 1.925 33.971 31.823 0.373 0.000 1.001 496 V HN 1.078 nan 8.190 nan 0.000 0.431 497 T N 0.790 115.513 114.554 0.283 0.000 2.906 497 T HA 0.886 5.158 4.350 -0.129 0.000 0.295 497 T C -0.724 174.088 174.700 0.186 0.000 1.061 497 T CA -0.667 61.573 62.100 0.234 0.000 1.000 497 T CB 1.862 70.941 68.868 0.351 0.000 1.103 497 T HN 1.029 nan 8.240 nan 0.000 0.486 498 V N -1.523 118.472 119.914 0.135 0.000 3.102 498 V HA 0.975 5.017 4.120 -0.129 0.000 0.312 498 V C -0.010 176.162 176.094 0.129 0.000 1.135 498 V CA -1.468 60.912 62.300 0.132 0.000 1.022 498 V CB 1.358 33.213 31.823 0.053 0.000 1.056 498 V HN 1.417 nan 8.190 nan 0.000 0.436 499 A N 2.091 124.989 122.820 0.131 0.000 2.527 499 A HA 0.708 4.950 4.320 -0.129 0.000 0.313 499 A C -0.127 177.549 177.584 0.153 0.000 1.410 499 A CA -0.013 52.104 52.037 0.132 0.000 1.060 499 A CB -0.836 18.231 19.000 0.112 0.000 1.137 499 A HN 1.224 nan 8.150 nan 0.000 0.542 500 H N 0.959 120.029 119.070 -0.000 0.000 3.060 500 H HA 0.368 4.847 4.556 -0.129 0.000 0.330 500 H C -1.632 173.679 175.328 -0.029 0.000 1.305 500 H CA -0.242 55.781 56.048 -0.042 0.000 1.209 500 H CB 1.891 31.599 29.762 -0.091 0.000 1.913 500 H HN 0.420 nan 8.280 nan 0.000 0.534 501 T N 2.035 116.195 114.554 -0.657 0.000 2.840 501 T HA 0.591 4.863 4.350 -0.129 0.000 0.287 501 T C -0.221 174.222 174.700 -0.429 0.000 0.991 501 T CA 0.247 62.127 62.100 -0.368 0.000 0.964 501 T CB 1.183 69.916 68.868 -0.225 0.000 0.954 501 T HN 0.985 nan 8.240 nan 0.000 0.438 502 G N 4.683 113.399 108.800 -0.140 0.000 2.587 502 G HA2 0.007 3.890 3.960 -0.129 0.000 0.686 502 G HA3 0.007 3.890 3.960 -0.129 0.000 0.686 502 G C -3.315 171.649 174.900 0.106 0.000 1.236 502 G CA -1.302 43.785 45.100 -0.022 0.000 0.820 502 G HN 0.570 nan 8.290 nan 0.000 0.645 503 P HA 0.384 nan 4.420 nan 0.000 0.271 503 P C -0.622 176.771 177.300 0.156 0.000 1.216 503 P CA 0.448 63.610 63.100 0.104 0.000 0.776 503 P CB 1.258 33.096 31.700 0.231 0.000 0.881 504 H N 0.390 119.336 119.070 -0.207 0.000 3.137 504 H HA 0.235 4.714 4.556 -0.128 0.000 0.336 504 H C -1.313 173.921 175.328 -0.157 0.000 1.055 504 H CA -0.435 55.526 56.048 -0.145 0.000 1.349 504 H CB 0.872 30.482 29.762 -0.253 0.000 1.939 504 H HN 0.207 nan 8.280 nan 0.000 0.487 505 D N 5.674 125.779 120.400 -0.492 0.000 2.339 505 D HA 0.142 4.704 4.640 -0.129 0.000 0.241 505 D C 0.306 176.165 176.300 -0.736 0.000 1.183 505 D CA -0.260 53.538 54.000 -0.338 0.000 0.859 505 D CB 1.405 42.129 40.800 -0.127 0.000 1.067 505 D HN 0.439 nan 8.370 nan 0.000 0.484 506 L N 2.366 123.272 121.223 -0.528 0.000 2.455 506 L HA 0.072 4.334 4.340 -0.129 0.000 0.272 506 L C 0.122 176.836 176.870 -0.260 0.000 1.174 506 L CA -0.308 54.268 54.840 -0.440 0.000 0.869 506 L CB 0.884 42.695 42.059 -0.413 0.000 1.130 506 L HN 0.036 nan 8.230 nan 0.000 0.474 507 V N 5.991 125.799 119.914 -0.176 0.000 2.364 507 V HA 0.380 4.422 4.120 -0.129 0.000 0.272 507 V C 0.212 176.271 176.094 -0.058 0.000 1.036 507 V CA -0.338 61.912 62.300 -0.084 0.000 0.880 507 V CB 1.079 32.882 31.823 -0.033 0.000 0.991 507 V HN 0.564 nan 8.190 nan 0.000 0.460 508 I N 3.493 124.047 120.570 -0.027 0.000 2.785 508 I HA 0.751 4.843 4.170 -0.129 0.000 0.302 508 I C -2.537 173.659 176.117 0.132 0.000 1.069 508 I CA -2.567 58.759 61.300 0.043 0.000 1.045 508 I CB 2.656 40.635 38.000 -0.036 0.000 1.236 508 I HN 0.371 nan 8.210 nan 0.000 0.429 509 P HA 0.286 nan 4.420 nan 0.000 0.271 509 P C -2.335 175.071 177.300 0.177 0.000 1.220 509 P CA -1.197 61.994 63.100 0.152 0.000 0.768 509 P CB 0.521 32.300 31.700 0.133 0.000 0.848 510 P HA -0.168 nan 4.420 nan 0.000 0.219 510 P C 0.591 177.972 177.300 0.135 0.000 1.144 510 P CA 1.535 64.711 63.100 0.127 0.000 0.806 510 P CB -0.105 31.647 31.700 0.086 0.000 0.771 511 N N -1.744 117.025 118.700 0.114 0.000 2.280 511 N HA 0.125 4.788 4.740 -0.129 0.000 0.192 511 N C 0.997 176.564 175.510 0.096 0.000 1.109 511 N CA -0.114 52.998 53.050 0.103 0.000 0.855 511 N CB 0.050 38.581 38.487 0.075 0.000 0.974 511 N HN 0.069 nan 8.380 nan 0.000 0.482 512 G N 0.293 109.121 108.800 0.046 0.000 2.569 512 G HA2 0.343 4.225 3.960 -0.129 0.000 0.249 512 G HA3 0.343 4.225 3.960 -0.129 0.000 0.249 512 G C -0.713 173.909 174.900 -0.462 0.000 1.216 512 G CA -0.029 44.858 45.100 -0.356 0.000 0.845 512 G HN 0.289 nan 8.290 nan 0.000 0.568 513 Y N -1.415 118.321 120.300 -0.941 0.000 2.705 513 Y HA 0.722 5.194 4.550 -0.130 0.000 0.332 513 Y C -1.327 174.245 175.900 -0.548 0.000 1.221 513 Y CA -2.303 55.526 58.100 -0.451 0.000 1.059 513 Y CB 0.852 39.254 38.460 -0.097 0.000 1.298 513 Y HN 0.382 nan 8.280 nan 0.000 0.459 514 F N 1.642 121.676 119.950 0.140 0.000 2.379 514 F HA 0.684 5.133 4.527 -0.129 0.000 0.332 514 F C 0.350 176.211 175.800 0.101 0.000 1.096 514 F CA -0.482 57.602 58.000 0.139 0.000 1.105 514 F CB 1.450 40.759 39.000 0.516 0.000 1.189 514 F HN 0.529 nan 8.300 nan 0.000 0.515 515 R N 2.911 123.493 120.500 0.136 0.000 2.533 515 R HA 0.318 4.581 4.340 -0.129 0.000 0.288 515 R C -1.752 174.581 176.300 0.055 0.000 1.039 515 R CA -0.768 55.379 56.100 0.077 0.000 0.909 515 R CB 1.012 31.293 30.300 -0.032 0.000 1.195 515 R HN 0.567 nan 8.270 nan 0.000 0.438 516 F N 4.769 124.657 119.950 -0.103 0.000 2.472 516 F HA 0.204 4.653 4.527 -0.129 0.000 0.364 516 F C 0.005 175.723 175.800 -0.136 0.000 1.090 516 F CA 0.139 58.059 58.000 -0.133 0.000 1.188 516 F CB 0.974 39.865 39.000 -0.181 0.000 1.105 516 F HN 0.649 nan 8.300 nan 0.000 0.536 517 D N 2.254 122.151 120.400 -0.838 0.000 2.463 517 D HA 0.108 4.670 4.640 -0.129 0.000 0.237 517 D C 0.018 175.726 176.300 -0.987 0.000 1.013 517 D CA 0.773 54.330 54.000 -0.738 0.000 0.910 517 D CB 0.637 41.200 40.800 -0.396 0.000 1.080 517 D HN 0.398 nan 8.370 nan 0.000 0.498 518 S N -1.256 113.697 115.700 -1.245 0.000 2.586 518 S HA 0.301 4.693 4.470 -0.129 0.000 0.277 518 S C -2.052 172.284 174.600 -0.441 0.000 1.131 518 S CA -0.823 56.903 58.200 -0.789 0.000 0.848 518 S CB -0.116 62.853 63.200 -0.386 0.000 1.091 518 S HN 0.052 nan 8.310 nan 0.000 0.453 519 W N 3.036 124.344 121.300 0.014 0.000 2.261 519 W HA 0.570 5.153 4.660 -0.130 0.000 0.323 519 W C 0.519 176.977 176.519 -0.101 0.000 1.243 519 W CA -0.053 57.323 57.345 0.051 0.000 1.210 519 W CB 1.363 30.861 29.460 0.063 0.000 1.149 519 W HN 0.644 nan 8.180 nan 0.000 0.562 520 V N 0.215 120.185 119.914 0.093 0.000 3.156 520 V HA 0.592 4.634 4.120 -0.129 0.000 0.311 520 V C -0.416 175.686 176.094 0.014 0.000 1.208 520 V CA -1.576 60.692 62.300 -0.054 0.000 1.063 520 V CB 1.382 32.983 31.823 -0.370 0.000 1.098 520 V HN 0.632 nan 8.190 nan 0.000 0.452 521 N N 0.100 118.825 118.700 0.043 0.000 2.467 521 N HA 0.238 4.901 4.740 -0.129 0.000 0.262 521 N C 0.415 175.883 175.510 -0.069 0.000 1.234 521 N CA -0.418 52.651 53.050 0.032 0.000 0.952 521 N CB 0.310 38.900 38.487 0.171 0.000 1.158 521 N HN 0.761 nan 8.380 nan 0.000 0.463 522 Q N -0.439 119.178 119.800 -0.304 0.000 2.500 522 Q HA -0.011 4.252 4.340 -0.129 0.000 0.213 522 Q C -0.055 175.713 176.000 -0.387 0.000 0.974 522 Q CA 0.945 56.515 55.803 -0.389 0.000 0.918 522 Q CB -0.403 28.008 28.738 -0.545 0.000 0.980 522 Q HN 0.688 nan 8.270 nan 0.000 0.505 523 F N -1.214 118.836 119.950 0.166 0.000 2.641 523 F HA 0.132 4.582 4.527 -0.129 0.000 0.302 523 F C 0.354 176.242 175.800 0.146 0.000 1.098 523 F CA -0.953 57.202 58.000 0.258 0.000 1.318 523 F CB 0.162 39.301 39.000 0.232 0.000 1.035 523 F HN 0.018 nan 8.300 nan 0.000 0.551 524 Y N 1.833 122.106 120.300 -0.044 0.000 2.442 524 Y HA 0.222 4.694 4.550 -0.130 0.000 0.330 524 Y C 0.407 176.135 175.900 -0.287 0.000 1.129 524 Y CA -0.360 57.686 58.100 -0.090 0.000 1.365 524 Y CB 0.571 38.972 38.460 -0.099 0.000 1.233 524 Y HN -0.151 nan 8.280 nan 0.000 0.529 525 T N 8.215 122.357 114.554 -0.687 0.000 2.744 525 T HA 0.340 4.612 4.350 -0.129 0.000 0.291 525 T C -0.028 174.242 174.700 -0.715 0.000 0.957 525 T CA -0.539 61.273 62.100 -0.480 0.000 1.002 525 T CB 0.115 68.928 68.868 -0.092 0.000 0.919 525 T HN 0.555 nan 8.240 nan 0.000 0.468 526 L N 2.595 123.615 121.223 -0.339 0.000 2.439 526 L HA 0.421 4.683 4.340 -0.129 0.000 0.269 526 L C 1.033 177.874 176.870 -0.048 0.000 1.179 526 L CA -0.719 54.060 54.840 -0.102 0.000 0.828 526 L CB 0.327 42.422 42.059 0.061 0.000 1.106 526 L HN 0.648 nan 8.230 nan 0.000 0.467 527 A N 4.946 127.780 122.820 0.022 0.000 2.450 527 A HA 0.379 4.621 4.320 -0.129 0.000 0.255 527 A C -2.075 175.548 177.584 0.065 0.000 1.096 527 A CA -1.239 50.819 52.037 0.035 0.000 0.778 527 A CB -0.493 18.544 19.000 0.061 0.000 1.031 527 A HN 0.490 nan 8.150 nan 0.000 0.494 528 P HA -0.069 nan 4.420 nan 0.000 0.261 528 P C 0.023 177.364 177.300 0.068 0.000 1.173 528 P CA 0.301 63.438 63.100 0.062 0.000 0.760 528 P CB 0.295 32.020 31.700 0.043 0.000 0.783 529 M N 2.597 122.235 119.600 0.062 0.000 2.252 529 M HA 0.358 4.760 4.480 -0.129 0.000 0.333 529 M C 0.305 176.565 176.300 -0.066 0.000 1.111 529 M CA 0.875 56.169 55.300 -0.010 0.000 1.140 529 M CB 0.197 32.703 32.600 -0.157 0.000 1.538 529 M HN 0.572 nan 8.290 nan 0.000 0.448 530 G N 0.000 108.754 108.800 -0.076 0.000 5.446 530 G HA2 0.000 3.882 3.960 -0.129 0.000 0.244 530 G HA3 0.000 3.882 3.960 -0.129 0.000 0.244 530 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 530 G HN 0.000 nan 8.290 nan 0.000 0.925