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 2ziw_1_B DATA FIRST_RESID 250 DATA SEQUENCE KHIIVVLDPV LLQXEGGGQL LGALQTXECR CVIEAQAVPC SVTWRXXXXX DATA SEQUENCE XXXXXXXVEE PTVLVLLRAE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXD DATA SEQUENCE ITAKTAGKXX SLVIVDQEKX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXSRVDAE EALVDLQLHT EAQAQIVQSW KELADFTCAF TKAVAEAPXX DATA SEQUENCE XLRDETTFSF CLESDWAGGV KVDLAGRGLA LVWRRQIQQL NRVSLEXASA DATA SEQUENCE VVNAYPSPQL LVQAYQQCFS DKERQNLLAD IQVRRXXXXX XXXXRIGPEL DATA SEQUENCE SRRIYLQXTT LQPHLSLD 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 250 K HA 0.000 nan 4.320 nan 0.000 0.191 250 K C 0.000 176.466 176.600 -0.224 0.000 0.988 250 K CA 0.000 56.296 56.287 0.015 0.000 0.838 250 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 251 H N 3.183 122.267 119.070 0.024 0.000 2.490 251 H HA 0.363 4.919 4.556 0.000 0.000 0.230 251 H C -0.908 174.445 175.328 0.042 0.000 1.417 251 H CA -0.554 55.513 56.048 0.032 0.000 1.449 251 H CB 0.322 30.096 29.762 0.021 0.000 1.649 251 H HN 0.642 nan 8.280 nan 0.000 0.519 252 I N -1.906 118.723 120.570 0.098 0.000 3.074 252 I HA 0.494 4.664 4.170 0.000 0.000 0.310 252 I C -0.324 175.861 176.117 0.115 0.000 1.153 252 I CA -1.374 59.994 61.300 0.114 0.000 0.993 252 I CB 1.170 39.248 38.000 0.130 0.000 1.237 252 I HN 0.068 nan 8.210 nan 0.000 0.443 253 I N 2.289 122.926 120.570 0.112 0.000 2.519 253 I HA 0.404 4.574 4.170 0.000 0.000 0.287 253 I C -0.087 176.088 176.117 0.096 0.000 1.047 253 I CA -0.757 60.591 61.300 0.079 0.000 1.381 253 I CB 1.577 39.604 38.000 0.045 0.000 1.417 253 I HN 0.488 nan 8.210 nan 0.000 0.540 254 V N 8.286 128.213 119.914 0.020 0.000 2.276 254 V HA 0.274 4.394 4.120 0.000 0.000 0.268 254 V C -0.318 175.651 176.094 -0.209 0.000 1.032 254 V CA -0.625 61.597 62.300 -0.131 0.000 0.810 254 V CB 1.372 33.195 31.823 0.001 0.000 1.060 254 V HN 0.518 nan 8.190 nan 0.000 0.446 255 V N 8.227 127.995 119.914 -0.243 0.000 2.521 255 V HA 0.466 4.586 4.120 0.000 0.000 0.286 255 V C -0.256 175.696 176.094 -0.238 0.000 1.034 255 V CA 0.504 62.689 62.300 -0.190 0.000 1.045 255 V CB 0.945 32.684 31.823 -0.139 0.000 0.974 255 V HN 0.762 nan 8.190 nan 0.000 0.480 256 L N 5.448 126.574 121.223 -0.162 0.000 2.334 256 L HA 0.617 4.957 4.340 0.000 0.000 0.270 256 L C -0.257 176.550 176.870 -0.104 0.000 1.018 256 L CA -0.416 54.337 54.840 -0.145 0.000 0.811 256 L CB 1.749 43.743 42.059 -0.108 0.000 1.271 256 L HN 0.774 nan 8.230 nan 0.000 0.443 257 D N 0.381 120.727 120.400 -0.090 0.000 2.278 257 D HA 0.374 5.014 4.640 0.000 0.000 0.245 257 D C -1.977 174.293 176.300 -0.051 0.000 1.052 257 D CA -1.710 52.251 54.000 -0.065 0.000 0.834 257 D CB 2.133 42.898 40.800 -0.059 0.000 1.194 257 D HN 0.126 nan 8.370 nan 0.000 0.481 258 P HA -0.289 nan 4.420 nan 0.000 0.218 258 P C 1.474 178.752 177.300 -0.036 0.000 1.165 258 P CA 0.831 63.908 63.100 -0.038 0.000 0.922 258 P CB 0.089 31.770 31.700 -0.032 0.000 0.794 259 V N -0.846 119.051 119.914 -0.028 0.000 2.568 259 V HA -0.217 3.903 4.120 0.000 0.000 0.253 259 V C 2.136 178.219 176.094 -0.018 0.000 1.072 259 V CA 1.587 63.875 62.300 -0.020 0.000 1.084 259 V CB -1.126 30.691 31.823 -0.011 0.000 0.676 259 V HN -0.011 nan 8.190 nan 0.000 0.469 260 L N -0.280 120.930 121.223 -0.022 0.000 1.994 260 L HA -0.105 4.235 4.340 0.000 0.000 0.208 260 L C 2.163 179.011 176.870 -0.036 0.000 1.071 260 L CA 2.242 57.075 54.840 -0.012 0.000 0.745 260 L CB -0.317 41.728 42.059 -0.024 0.000 0.892 260 L HN 0.322 nan 8.230 nan 0.000 0.431 261 L N -0.784 120.406 121.223 -0.054 0.000 2.376 261 L HA -0.055 4.286 4.340 0.000 0.000 0.219 261 L C 1.443 178.255 176.870 -0.096 0.000 1.133 261 L CA 0.286 55.079 54.840 -0.078 0.000 0.816 261 L CB -0.607 41.412 42.059 -0.066 0.000 0.933 261 L HN 0.409 nan 8.230 nan 0.000 0.449 265 G N 0.492 108.258 108.800 -1.722 0.000 3.695 265 G HA2 0.245 4.205 3.960 0.000 0.000 0.277 265 G HA3 0.245 4.205 3.960 0.000 0.000 0.277 265 G C 1.007 175.518 174.900 -0.649 0.000 1.001 265 G CA 0.405 44.637 45.100 -1.446 0.000 0.837 265 G HN 0.193 nan 8.290 nan 0.000 0.492 266 G N 1.193 109.692 108.800 -0.502 0.000 2.422 266 G HA2 0.042 4.002 3.960 0.000 0.000 0.218 266 G HA3 0.042 4.002 3.960 0.000 0.000 0.218 266 G C 1.644 176.449 174.900 -0.158 0.000 1.146 266 G CA 1.427 46.385 45.100 -0.237 0.000 0.769 266 G HN 0.473 nan 8.290 nan 0.000 0.547 267 G N 0.032 108.729 108.800 -0.173 0.000 2.404 267 G HA2 -0.210 3.750 3.960 0.000 0.000 0.215 267 G HA3 -0.210 3.750 3.960 0.000 0.000 0.215 267 G C 1.670 176.521 174.900 -0.081 0.000 1.174 267 G CA 1.172 46.206 45.100 -0.110 0.000 0.780 267 G HN 0.524 nan 8.290 nan 0.000 0.537 268 Q N -0.423 119.319 119.800 -0.097 0.000 2.050 268 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 268 Q C 2.452 178.452 176.000 -0.000 0.000 0.980 268 Q CA 1.513 57.292 55.803 -0.039 0.000 0.840 268 Q CB -0.280 28.439 28.738 -0.031 0.000 0.898 268 Q HN 0.374 nan 8.270 nan 0.000 0.424 269 L N 0.672 121.895 121.223 -0.000 0.000 1.990 269 L HA -0.197 4.143 4.340 0.000 0.000 0.213 269 L C 2.180 179.064 176.870 0.022 0.000 1.072 269 L CA 1.796 56.660 54.840 0.042 0.000 0.755 269 L CB -0.961 41.128 42.059 0.050 0.000 0.889 269 L HN 0.435 nan 8.230 nan 0.000 0.432 270 L N 0.055 121.273 121.223 -0.008 0.000 2.083 270 L HA 0.016 4.356 4.340 0.000 0.000 0.209 270 L C 2.330 179.199 176.870 -0.002 0.000 1.083 270 L CA 1.952 56.785 54.840 -0.011 0.000 0.752 270 L CB -1.367 40.675 42.059 -0.029 0.000 0.899 270 L HN 0.361 nan 8.230 nan 0.000 0.433 271 G N -1.084 107.714 108.800 -0.003 0.000 2.440 271 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 271 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 271 G C 1.580 176.490 174.900 0.016 0.000 1.154 271 G CA 0.821 45.923 45.100 0.003 0.000 0.767 271 G HN 0.613 nan 8.290 nan 0.000 0.552 272 A N 0.648 123.485 122.820 0.029 0.000 1.873 272 A HA 0.153 4.473 4.320 0.000 0.000 0.215 272 A C 2.418 180.026 177.584 0.040 0.000 1.186 272 A CA 1.159 53.220 52.037 0.041 0.000 0.616 272 A CB -0.482 18.553 19.000 0.059 0.000 0.823 272 A HN 0.325 nan 8.150 nan 0.000 0.442 273 L N -0.834 120.414 121.223 0.042 0.000 2.129 273 L HA -0.296 4.044 4.340 0.000 0.000 0.212 273 L C 2.797 179.684 176.870 0.027 0.000 1.087 273 L CA 1.697 56.564 54.840 0.044 0.000 0.757 273 L CB -0.477 41.606 42.059 0.039 0.000 0.896 273 L HN 0.522 nan 8.230 nan 0.000 0.434 274 Q N -1.350 118.460 119.800 0.017 0.000 2.212 274 Q HA -0.038 4.302 4.340 0.000 0.000 0.199 274 Q C 1.341 177.347 176.000 0.010 0.000 0.950 274 Q CA 0.461 56.270 55.803 0.009 0.000 0.863 274 Q CB 0.156 28.896 28.738 0.004 0.000 0.944 274 Q HN 0.374 nan 8.270 nan 0.000 0.465 278 C N -0.008 119.234 119.300 -0.098 0.000 0.168 278 C HA -0.140 4.320 4.460 0.000 0.000 0.017 278 C C 1.252 176.235 174.990 -0.012 0.000 0.171 278 C CA 0.813 59.816 59.018 -0.025 0.000 0.499 278 C CB -0.993 26.760 27.740 0.021 0.000 3.212 278 C HN 0.965 nan 8.230 nan 0.000 1.118 279 R N -0.397 120.111 120.500 0.014 0.000 2.194 279 R HA 0.358 4.698 4.340 0.000 0.000 0.194 279 R C 0.594 176.897 176.300 0.004 0.000 0.985 279 R CA 1.128 57.236 56.100 0.014 0.000 1.104 279 R CB -0.120 30.195 30.300 0.026 0.000 1.092 279 R HN 1.394 nan 8.270 nan 0.000 0.555 280 C N 1.498 120.797 119.300 -0.002 0.000 2.329 280 C HA -0.078 4.382 4.460 0.000 0.000 0.248 280 C C -0.266 174.708 174.990 -0.027 0.000 1.015 280 C CA -0.238 58.767 59.018 -0.021 0.000 2.869 280 C CB -2.416 25.315 27.740 -0.015 0.000 1.688 280 C HN 0.240 nan 8.230 nan 0.000 0.347 281 V N 4.812 124.703 119.914 -0.038 0.000 2.581 281 V HA 0.624 4.744 4.120 0.000 0.000 0.303 281 V C 0.349 176.412 176.094 -0.051 0.000 1.041 281 V CA -0.461 61.818 62.300 -0.035 0.000 0.907 281 V CB 2.128 33.935 31.823 -0.028 0.000 0.994 281 V HN 0.540 nan 8.190 nan 0.000 0.442 282 I N 4.197 124.741 120.570 -0.043 0.000 2.355 282 I HA 0.530 4.700 4.170 0.000 0.000 0.288 282 I C -0.004 176.088 176.117 -0.042 0.000 0.999 282 I CA -0.124 61.147 61.300 -0.048 0.000 1.163 282 I CB 1.190 39.164 38.000 -0.042 0.000 1.316 282 I HN 0.725 nan 8.210 nan 0.000 0.454 283 E N 3.919 124.090 120.200 -0.048 0.000 2.446 283 E HA 0.739 5.089 4.350 0.000 0.000 0.267 283 E C -1.048 175.528 176.600 -0.041 0.000 0.955 283 E CA -1.183 55.194 56.400 -0.039 0.000 0.842 283 E CB 1.766 31.444 29.700 -0.037 0.000 1.504 283 E HN 0.562 nan 8.360 nan 0.000 0.438 284 A N 1.211 124.012 122.820 -0.032 0.000 2.301 284 A HA 0.333 4.653 4.320 0.000 0.000 0.298 284 A C -0.497 177.068 177.584 -0.032 0.000 1.185 284 A CA -0.527 51.492 52.037 -0.030 0.000 0.830 284 A CB 0.551 19.538 19.000 -0.021 0.000 1.112 284 A HN 0.313 nan 8.150 nan 0.000 0.508 285 Q N 1.099 120.878 119.800 -0.036 0.000 2.235 285 Q HA 0.472 4.812 4.340 0.000 0.000 0.256 285 Q C 1.314 177.300 176.000 -0.023 0.000 0.951 285 Q CA 0.145 55.926 55.803 -0.036 0.000 0.890 285 Q CB 1.792 30.498 28.738 -0.054 0.000 1.279 285 Q HN 0.856 nan 8.270 nan 0.000 0.444 286 A N 2.303 125.114 122.820 -0.016 0.000 1.896 286 A HA -0.163 4.157 4.320 0.000 0.000 0.220 286 A C 0.978 178.559 177.584 -0.006 0.000 1.206 286 A CA 2.062 54.095 52.037 -0.007 0.000 0.647 286 A CB -0.268 18.732 19.000 -0.000 0.000 0.828 286 A HN 0.442 nan 8.150 nan 0.000 0.455 287 V N -0.057 119.852 119.914 -0.008 0.000 2.513 287 V HA 0.540 4.660 4.120 0.000 0.000 0.299 287 V C -2.735 173.353 176.094 -0.011 0.000 1.035 287 V CA -2.672 59.625 62.300 -0.005 0.000 0.889 287 V CB 1.613 33.437 31.823 0.002 0.000 0.988 287 V HN 0.203 nan 8.190 nan 0.000 0.440 288 P HA 0.135 nan 4.420 nan 0.000 0.270 288 P C 0.002 177.297 177.300 -0.009 0.000 1.221 288 P CA 0.102 63.197 63.100 -0.009 0.000 0.788 288 P CB 0.096 31.795 31.700 -0.002 0.000 0.904 289 C N 0.390 119.684 119.300 -0.009 0.000 3.563 289 C HA -0.017 4.443 4.460 0.000 0.000 0.284 289 C C 0.601 175.579 174.990 -0.020 0.000 1.356 289 C CA 0.919 59.935 59.018 -0.004 0.000 2.166 289 C CB -3.278 24.475 27.740 0.022 0.000 1.399 289 C HN 0.706 nan 8.230 nan 0.000 0.583 290 S N -1.186 114.485 115.700 -0.049 0.000 2.541 290 S HA 0.762 5.232 4.470 0.000 0.000 0.280 290 S C -0.863 173.646 174.600 -0.151 0.000 1.112 290 S CA -0.406 57.748 58.200 -0.078 0.000 0.925 290 S CB 2.167 65.333 63.200 -0.057 0.000 1.067 290 S HN 1.550 nan 8.310 nan 0.000 0.479 291 V N 3.299 123.072 119.914 -0.235 0.000 2.448 291 V HA 0.869 4.989 4.120 0.000 0.000 0.295 291 V C -0.155 175.486 176.094 -0.754 0.000 1.025 291 V CA 0.559 62.587 62.300 -0.454 0.000 0.859 291 V CB 1.111 32.667 31.823 -0.445 0.000 0.988 291 V HN 1.394 nan 8.190 nan 0.000 0.431 292 T N 3.612 117.686 114.554 -0.800 0.000 2.773 292 T HA 0.716 5.066 4.350 0.000 0.000 0.278 292 T C -0.888 173.281 174.700 -0.885 0.000 1.011 292 T CA -0.770 60.919 62.100 -0.685 0.000 1.014 292 T CB 1.978 70.747 68.868 -0.165 0.000 1.293 292 T HN 0.726 nan 8.240 nan 0.000 0.554 293 W N -0.675 120.652 121.300 0.045 0.000 2.950 293 W HA 0.726 5.386 4.660 0.000 0.000 0.340 293 W C 0.345 176.883 176.519 0.031 0.000 1.139 293 W CA -1.036 56.332 57.345 0.039 0.000 1.188 293 W CB 2.035 31.525 29.460 0.050 0.000 1.426 293 W HN 1.245 nan 8.180 nan 0.000 0.531 308 E N 2.850 123.083 120.200 0.054 0.000 2.665 308 E HA -0.092 4.258 4.350 0.000 0.000 0.272 308 E C 0.407 177.052 176.600 0.074 0.000 1.429 308 E CA 0.598 57.032 56.400 0.056 0.000 1.219 308 E CB 0.041 29.767 29.700 0.043 0.000 0.952 308 E HN 0.773 nan 8.360 nan 0.000 0.556 309 E N 1.390 121.634 120.200 0.073 0.000 2.238 309 E HA 0.079 4.429 4.350 0.000 0.000 0.264 309 E C -1.850 174.810 176.600 0.101 0.000 1.136 309 E CA -1.607 54.850 56.400 0.094 0.000 0.929 309 E CB 0.324 30.069 29.700 0.075 0.000 1.010 309 E HN 0.320 nan 8.360 nan 0.000 0.440 310 P HA 0.050 nan 4.420 nan 0.000 0.297 310 P C 0.262 177.645 177.300 0.139 0.000 1.303 310 P CA -0.380 62.786 63.100 0.111 0.000 0.753 310 P CB 0.746 32.504 31.700 0.095 0.000 1.281 311 T N -2.797 111.829 114.554 0.119 0.000 4.593 311 T HA 0.285 4.635 4.350 0.000 0.000 0.269 311 T C 0.408 175.240 174.700 0.220 0.000 0.942 311 T CA 0.139 62.318 62.100 0.132 0.000 1.517 311 T CB -1.098 67.825 68.868 0.091 0.000 2.123 311 T HN 0.410 nan 8.240 nan 0.000 0.377 312 V N -0.113 119.933 119.914 0.220 0.000 3.676 312 V HA 0.024 4.144 4.120 0.000 0.000 0.524 312 V C -0.842 175.518 176.094 0.444 0.000 0.682 312 V CA 0.199 62.712 62.300 0.355 0.000 2.082 312 V CB -1.652 30.407 31.823 0.393 0.000 2.492 312 V HN 0.998 nan 8.190 nan 0.000 0.515 313 L N 3.505 124.974 121.223 0.410 0.000 2.830 313 L HA 0.531 4.871 4.340 0.000 0.000 0.259 313 L C -0.476 176.478 176.870 0.140 0.000 0.943 313 L CA -0.063 54.918 54.840 0.236 0.000 0.997 313 L CB 1.944 44.076 42.059 0.123 0.000 1.427 313 L HN 0.643 nan 8.230 nan 0.000 0.456 314 V N 3.733 123.666 119.914 0.031 0.000 2.498 314 V HA 0.463 4.583 4.120 0.000 0.000 0.279 314 V C 0.080 176.157 176.094 -0.029 0.000 1.048 314 V CA -0.529 61.734 62.300 -0.062 0.000 0.967 314 V CB 1.464 33.161 31.823 -0.209 0.000 0.988 314 V HN 0.409 nan 8.190 nan 0.000 0.473 315 L N 5.136 126.362 121.223 0.006 0.000 2.331 315 L HA 0.522 4.862 4.340 0.000 0.000 0.275 315 L C 0.049 176.930 176.870 0.018 0.000 1.022 315 L CA -0.226 54.620 54.840 0.011 0.000 0.812 315 L CB 1.942 44.014 42.059 0.021 0.000 1.257 315 L HN 0.632 nan 8.230 nan 0.000 0.435 316 L N 2.846 124.084 121.223 0.024 0.000 3.154 316 L HA 0.303 4.643 4.340 0.000 0.000 0.266 316 L C 0.813 177.702 176.870 0.032 0.000 1.300 316 L CA -0.286 54.578 54.840 0.039 0.000 1.028 316 L CB 0.043 42.152 42.059 0.082 0.000 1.412 316 L HN 0.584 nan 8.230 nan 0.000 0.564 317 R N -0.166 120.343 120.500 0.015 0.000 2.587 317 R HA -0.078 4.262 4.340 0.000 0.000 0.268 317 R C 1.172 177.470 176.300 -0.004 0.000 0.978 317 R CA 0.979 57.084 56.100 0.009 0.000 1.097 317 R CB 0.859 31.160 30.300 0.002 0.000 0.917 317 R HN 0.398 nan 8.270 nan 0.000 0.414 318 A N 3.761 126.584 122.820 0.005 0.000 1.862 318 A HA 0.046 4.366 4.320 0.000 0.000 0.211 318 A C 0.274 177.841 177.584 -0.029 0.000 1.220 318 A CA 1.479 53.511 52.037 -0.008 0.000 0.616 318 A CB -0.178 18.839 19.000 0.028 0.000 0.878 318 A HN 0.898 nan 8.150 nan 0.000 0.453 350 I N 1.300 121.874 120.570 0.006 0.000 2.830 350 I HA 0.494 4.664 4.170 0.000 0.000 0.263 350 I C 2.968 179.091 176.117 0.011 0.000 1.230 350 I CA 2.976 64.281 61.300 0.008 0.000 1.480 350 I CB -1.922 36.078 38.000 0.000 0.000 1.095 350 I HN 0.962 nan 8.210 nan 0.000 0.455 351 T N -0.152 114.408 114.554 0.010 0.000 2.732 351 T HA 0.140 4.490 4.350 0.000 0.000 0.261 351 T C 2.455 177.164 174.700 0.015 0.000 1.040 351 T CA 2.379 64.486 62.100 0.010 0.000 1.145 351 T CB -0.687 68.186 68.868 0.007 0.000 0.866 351 T HN 0.990 nan 8.240 nan 0.000 0.427 352 A N 1.498 124.328 122.820 0.016 0.000 1.948 352 A HA 0.089 4.409 4.320 0.000 0.000 0.220 352 A C 2.706 180.307 177.584 0.027 0.000 1.177 352 A CA 3.135 55.184 52.037 0.021 0.000 0.636 352 A CB -1.107 17.907 19.000 0.023 0.000 0.815 352 A HN 0.745 nan 8.150 nan 0.000 0.449 353 K N -1.507 118.910 120.400 0.028 0.000 2.155 353 K HA 0.105 4.425 4.320 0.000 0.000 0.203 353 K C 2.302 178.920 176.600 0.029 0.000 1.052 353 K CA 2.185 58.492 56.287 0.033 0.000 0.948 353 K CB -1.966 30.555 32.500 0.034 0.000 0.728 353 K HN 0.713 nan 8.250 nan 0.000 0.448 354 T N 0.563 115.130 114.554 0.022 0.000 2.668 354 T HA 0.307 4.657 4.350 0.000 0.000 0.258 354 T C 2.498 177.209 174.700 0.018 0.000 1.051 354 T CA 2.679 64.790 62.100 0.019 0.000 1.155 354 T CB -0.696 68.180 68.868 0.014 0.000 0.864 354 T HN 0.594 nan 8.240 nan 0.000 0.413 355 A N 1.036 123.865 122.820 0.016 0.000 1.986 355 A HA 0.328 4.648 4.320 0.000 0.000 0.220 355 A C 1.940 179.535 177.584 0.018 0.000 1.171 355 A CA 1.615 53.660 52.037 0.014 0.000 0.640 355 A CB -0.849 18.157 19.000 0.011 0.000 0.811 355 A HN 0.814 nan 8.150 nan 0.000 0.451 356 G N -0.621 108.194 108.800 0.024 0.000 3.818 356 G HA2 0.538 4.498 3.960 0.000 0.000 0.338 356 G HA3 0.538 4.498 3.960 0.000 0.000 0.338 356 G C -0.070 174.853 174.900 0.038 0.000 1.318 356 G CA 0.580 45.698 45.100 0.031 0.000 1.242 356 G HN 0.725 nan 8.290 nan 0.000 0.493 361 L N -0.583 120.697 121.223 0.095 0.000 2.637 361 L HA 0.511 4.851 4.340 0.000 0.000 0.701 361 L C 0.672 177.632 176.870 0.149 0.000 1.307 361 L CA 0.195 55.101 54.840 0.109 0.000 1.314 361 L CB -2.418 39.702 42.059 0.102 0.000 2.082 361 L HN 2.361 nan 8.230 nan 0.000 0.907 362 V N 0.282 120.273 119.914 0.128 0.000 2.555 362 V HA 1.018 5.138 4.120 0.000 0.000 0.286 362 V C 0.911 177.097 176.094 0.153 0.000 1.044 362 V CA 0.298 62.679 62.300 0.136 0.000 1.026 362 V CB 1.338 33.218 31.823 0.095 0.000 0.981 362 V HN 2.592 nan 8.190 nan 0.000 0.480 363 I N 3.064 123.744 120.570 0.183 0.000 2.530 363 I HA 0.926 5.096 4.170 0.000 0.000 0.297 363 I C -0.073 176.119 176.117 0.125 0.000 1.011 363 I CA -0.622 60.797 61.300 0.199 0.000 1.107 363 I CB 1.162 39.371 38.000 0.349 0.000 1.285 363 I HN 1.758 nan 8.210 nan 0.000 0.436 364 V N 2.673 122.648 119.914 0.102 0.000 2.378 364 V HA 0.760 4.880 4.120 0.000 0.000 0.288 364 V C -0.182 175.932 176.094 0.033 0.000 1.016 364 V CA -0.106 62.228 62.300 0.057 0.000 0.840 364 V CB 1.076 32.922 31.823 0.038 0.000 0.994 364 V HN 1.367 nan 8.190 nan 0.000 0.431 365 D N 3.774 124.189 120.400 0.026 0.000 2.392 365 D HA 0.680 5.320 4.640 0.000 0.000 0.228 365 D C -0.039 176.229 176.300 -0.052 0.000 1.074 365 D CA 0.316 54.298 54.000 -0.029 0.000 0.838 365 D CB 1.353 42.177 40.800 0.039 0.000 1.067 365 D HN 1.517 nan 8.370 nan 0.000 0.511 366 Q N 0.430 120.177 119.800 -0.087 0.000 2.368 366 Q HA 0.645 4.985 4.340 0.000 0.000 0.256 366 Q C 0.109 176.017 176.000 -0.154 0.000 0.980 366 Q CA -0.216 55.532 55.803 -0.092 0.000 0.887 366 Q CB 0.136 28.831 28.738 -0.071 0.000 1.221 366 Q HN 1.173 nan 8.270 nan 0.000 0.458 367 E N 0.814 120.891 120.200 -0.204 0.000 2.301 367 E HA 0.646 4.996 4.350 0.000 0.000 0.275 367 E C 0.247 176.669 176.600 -0.297 0.000 1.030 367 E CA -0.022 56.167 56.400 -0.351 0.000 0.852 367 E CB 0.685 29.990 29.700 -0.658 0.000 1.060 367 E HN 1.194 nan 8.360 nan 0.000 0.401 405 R N 1.766 122.258 120.500 -0.013 0.000 2.416 405 R HA 0.631 4.971 4.340 0.000 0.000 0.205 405 R C 1.976 178.269 176.300 -0.012 0.000 1.150 405 R CA 1.552 57.643 56.100 -0.015 0.000 1.139 405 R CB -2.258 28.031 30.300 -0.019 0.000 0.861 405 R HN 1.631 nan 8.270 nan 0.000 0.480 406 V N -0.058 119.851 119.914 -0.009 0.000 2.453 406 V HA -0.203 3.917 4.120 0.000 0.000 0.247 406 V C 1.966 178.058 176.094 -0.005 0.000 1.048 406 V CA 2.374 64.670 62.300 -0.007 0.000 1.049 406 V CB -0.293 31.527 31.823 -0.005 0.000 0.672 406 V HN 0.491 nan 8.190 nan 0.000 0.457 407 D N 0.978 121.375 120.400 -0.005 0.000 2.182 407 D HA -0.050 4.590 4.640 0.000 0.000 0.201 407 D C 2.228 178.526 176.300 -0.004 0.000 0.986 407 D CA 1.639 55.637 54.000 -0.003 0.000 0.847 407 D CB -0.157 40.640 40.800 -0.005 0.000 0.942 407 D HN 0.634 nan 8.370 nan 0.000 0.467 408 A N 0.742 123.557 122.820 -0.008 0.000 1.841 408 A HA -0.066 4.254 4.320 0.000 0.000 0.214 408 A C 2.351 179.931 177.584 -0.008 0.000 1.195 408 A CA 2.331 54.361 52.037 -0.011 0.000 0.611 408 A CB -1.271 17.718 19.000 -0.018 0.000 0.835 408 A HN 0.253 nan 8.150 nan 0.000 0.443 409 E N 0.380 120.575 120.200 -0.008 0.000 2.058 409 E HA -0.272 4.078 4.350 0.000 0.000 0.194 409 E C 1.769 178.369 176.600 0.000 0.000 0.997 409 E CA 1.761 58.158 56.400 -0.006 0.000 0.801 409 E CB -0.897 28.799 29.700 -0.008 0.000 0.746 409 E HN 0.841 nan 8.360 nan 0.000 0.450 410 E N -0.085 120.117 120.200 0.003 0.000 2.031 410 E HA -0.049 4.302 4.350 0.000 0.000 0.193 410 E C 2.578 179.190 176.600 0.020 0.000 0.994 410 E CA 0.910 57.316 56.400 0.011 0.000 0.800 410 E CB -0.283 29.424 29.700 0.011 0.000 0.752 410 E HN 0.535 nan 8.360 nan 0.000 0.447 411 A N 1.471 124.302 122.820 0.018 0.000 1.883 411 A HA -0.198 4.122 4.320 0.000 0.000 0.217 411 A C 2.261 179.864 177.584 0.032 0.000 1.186 411 A CA 1.303 53.355 52.037 0.026 0.000 0.624 411 A CB -0.784 18.225 19.000 0.015 0.000 0.822 411 A HN 0.127 nan 8.150 nan 0.000 0.444 412 L N -0.633 120.601 121.223 0.018 0.000 2.017 412 L HA -0.165 4.175 4.340 0.000 0.000 0.208 412 L C 2.505 179.386 176.870 0.019 0.000 1.073 412 L CA 1.220 56.070 54.840 0.016 0.000 0.745 412 L CB -0.683 41.378 42.059 0.003 0.000 0.894 412 L HN 0.244 nan 8.230 nan 0.000 0.432 413 V N 0.421 120.343 119.914 0.013 0.000 2.490 413 V HA -0.291 3.829 4.120 0.000 0.000 0.250 413 V C 2.561 178.660 176.094 0.009 0.000 1.061 413 V CA 2.225 64.527 62.300 0.004 0.000 1.064 413 V CB -1.232 30.590 31.823 -0.001 0.000 0.670 413 V HN 0.671 nan 8.190 nan 0.000 0.461 414 D N -0.447 119.980 120.400 0.045 0.000 2.234 414 D HA 0.154 4.794 4.640 0.000 0.000 0.205 414 D C 2.086 178.496 176.300 0.183 0.000 0.962 414 D CA 1.441 55.513 54.000 0.120 0.000 0.855 414 D CB -0.238 40.649 40.800 0.144 0.000 0.951 414 D HN 0.439 nan 8.370 nan 0.000 0.500 415 L N 0.345 121.630 121.223 0.103 0.000 2.156 415 L HA 0.090 4.430 4.340 0.000 0.000 0.208 415 L C 2.574 179.493 176.870 0.082 0.000 1.095 415 L CA 2.176 57.075 54.840 0.098 0.000 0.770 415 L CB -1.476 40.618 42.059 0.058 0.000 0.914 415 L HN 0.690 nan 8.230 nan 0.000 0.439 416 Q N -1.208 118.617 119.800 0.042 0.000 2.402 416 Q HA 0.127 4.467 4.340 0.000 0.000 0.206 416 Q C 1.752 177.739 176.000 -0.022 0.000 0.919 416 Q CA 0.741 56.556 55.803 0.019 0.000 0.923 416 Q CB -0.063 28.682 28.738 0.012 0.000 1.048 416 Q HN 0.665 nan 8.270 nan 0.000 0.515 417 L N 0.130 121.303 121.223 -0.083 0.000 2.591 417 L HA 0.087 4.427 4.340 0.000 0.000 0.228 417 L C 1.284 177.938 176.870 -0.359 0.000 1.133 417 L CA 0.233 54.944 54.840 -0.216 0.000 0.880 417 L CB 0.027 41.916 42.059 -0.282 0.000 1.033 417 L HN 0.372 nan 8.230 nan 0.000 0.450 418 H N -1.983 117.094 119.070 0.011 0.000 3.255 418 H HA 0.335 4.891 4.556 0.000 0.000 0.256 418 H C 0.130 175.467 175.328 0.015 0.000 1.049 418 H CA 0.307 56.362 56.048 0.011 0.000 1.202 418 H CB 1.157 30.925 29.762 0.010 0.000 1.497 418 H HN 0.142 nan 8.280 nan 0.000 0.503 419 T N -0.434 114.186 114.554 0.111 0.000 2.787 419 T HA 0.204 4.554 4.350 0.000 0.000 0.297 419 T C 0.019 174.752 174.700 0.055 0.000 1.221 419 T CA -0.706 61.441 62.100 0.078 0.000 1.006 419 T CB 2.311 71.226 68.868 0.078 0.000 1.328 419 T HN -0.144 nan 8.240 nan 0.000 0.509 420 E N 0.843 121.075 120.200 0.054 0.000 2.311 420 E HA 0.480 4.830 4.350 0.000 0.000 0.198 420 E C 0.001 176.639 176.600 0.064 0.000 1.115 420 E CA -0.213 56.218 56.400 0.051 0.000 1.140 420 E CB -0.089 29.641 29.700 0.050 0.000 1.204 420 E HN 0.675 nan 8.360 nan 0.000 0.446 421 A N 1.153 124.011 122.820 0.064 0.000 2.309 421 A HA 0.270 4.590 4.320 0.000 0.000 0.290 421 A C 0.137 177.764 177.584 0.072 0.000 1.206 421 A CA -0.675 51.405 52.037 0.072 0.000 0.850 421 A CB 0.383 19.421 19.000 0.063 0.000 1.118 421 A HN 0.013 nan 8.150 nan 0.000 0.523 422 Q N 0.391 120.249 119.800 0.096 0.000 2.312 422 Q HA 0.587 4.927 4.340 0.000 0.000 0.236 422 Q C -0.082 175.967 176.000 0.082 0.000 0.965 422 Q CA 0.302 56.166 55.803 0.102 0.000 0.894 422 Q CB 1.635 30.473 28.738 0.165 0.000 1.225 422 Q HN 1.052 nan 8.270 nan 0.000 0.478 423 A N 1.569 124.420 122.820 0.051 0.000 3.346 423 A HA 0.173 4.493 4.320 0.000 0.000 0.222 423 A C -0.159 177.409 177.584 -0.026 0.000 1.138 423 A CA -0.590 51.457 52.037 0.018 0.000 1.074 423 A CB -0.056 18.954 19.000 0.017 0.000 1.347 423 A HN 0.704 nan 8.150 nan 0.000 0.751 424 Q N 0.549 120.313 119.800 -0.060 0.000 2.500 424 Q HA 0.678 5.018 4.340 0.000 0.000 0.215 424 Q C -0.251 175.657 176.000 -0.153 0.000 1.062 424 Q CA -0.183 55.548 55.803 -0.119 0.000 0.996 424 Q CB 0.990 29.613 28.738 -0.193 0.000 1.239 424 Q HN 0.324 nan 8.270 nan 0.000 0.578 425 I N 1.383 121.859 120.570 -0.157 0.000 2.509 425 I HA 0.482 4.652 4.170 0.000 0.000 0.293 425 I C -0.265 175.741 176.117 -0.185 0.000 1.020 425 I CA -0.866 60.340 61.300 -0.156 0.000 1.088 425 I CB 1.444 39.377 38.000 -0.112 0.000 1.267 425 I HN 0.765 nan 8.210 nan 0.000 0.430 426 V N 3.418 123.210 119.914 -0.204 0.000 3.160 426 V HA 0.725 4.845 4.120 0.000 0.000 0.310 426 V C -0.981 174.982 176.094 -0.218 0.000 1.181 426 V CA -0.781 61.398 62.300 -0.201 0.000 1.047 426 V CB 2.189 33.883 31.823 -0.215 0.000 1.068 426 V HN 0.829 nan 8.190 nan 0.000 0.441 427 Q N 0.903 120.578 119.800 -0.208 0.000 3.966 427 Q HA 0.512 4.852 4.340 0.000 0.000 0.198 427 Q C -0.362 175.508 176.000 -0.217 0.000 0.872 427 Q CA 0.223 55.880 55.803 -0.244 0.000 0.767 427 Q CB 0.740 29.377 28.738 -0.169 0.000 1.516 427 Q HN 1.274 nan 8.270 nan 0.000 0.434 428 S N -1.042 114.486 115.700 -0.286 0.000 2.079 428 S HA 0.029 4.499 4.470 0.000 0.000 0.237 428 S C 0.364 174.970 174.600 0.009 0.000 0.900 428 S CA 0.498 58.621 58.200 -0.128 0.000 1.599 428 S CB -0.703 62.477 63.200 -0.032 0.000 1.167 428 S HN 0.722 nan 8.310 nan 0.000 0.551 429 W N 0.839 122.148 121.300 0.014 0.000 0.689 429 W HA -0.378 4.282 4.660 -0.000 0.000 0.218 429 W C 1.670 178.209 176.519 0.033 0.000 0.922 429 W CA 1.356 58.715 57.345 0.022 0.000 0.341 429 W CB -1.567 27.902 29.460 0.015 0.000 1.916 429 W HN 0.371 nan 8.180 nan 0.000 1.294 430 K N 0.903 121.456 120.400 0.254 0.000 2.026 430 K HA -0.143 4.177 4.320 0.000 0.000 0.208 430 K C 1.546 178.230 176.600 0.140 0.000 1.048 430 K CA 2.402 58.789 56.287 0.166 0.000 0.929 430 K CB -0.595 31.974 32.500 0.114 0.000 0.713 430 K HN 0.381 nan 8.250 nan 0.000 0.439 431 E N 0.171 120.430 120.200 0.099 0.000 2.038 431 E HA -0.205 4.145 4.350 0.000 0.000 0.195 431 E C 2.021 178.712 176.600 0.152 0.000 1.000 431 E CA 1.283 57.735 56.400 0.086 0.000 0.803 431 E CB -0.272 29.432 29.700 0.007 0.000 0.750 431 E HN 0.239 nan 8.360 nan 0.000 0.448 432 L N 0.536 121.844 121.223 0.142 0.000 2.129 432 L HA -0.259 4.081 4.340 0.000 0.000 0.212 432 L C 2.318 179.348 176.870 0.266 0.000 1.087 432 L CA 1.215 56.188 54.840 0.220 0.000 0.757 432 L CB -0.301 41.889 42.059 0.219 0.000 0.896 432 L HN 0.160 nan 8.230 nan 0.000 0.434 433 A N -0.091 122.864 122.820 0.225 0.000 1.832 433 A HA -0.231 4.089 4.320 0.000 0.000 0.214 433 A C 1.807 179.491 177.584 0.167 0.000 1.200 433 A CA 1.745 53.889 52.037 0.178 0.000 0.610 433 A CB -0.726 18.363 19.000 0.148 0.000 0.842 433 A HN 0.448 nan 8.150 nan 0.000 0.444 434 D N -0.823 119.675 120.400 0.164 0.000 2.133 434 D HA -0.182 4.458 4.640 0.000 0.000 0.195 434 D C 1.590 178.011 176.300 0.201 0.000 0.997 434 D CA 1.494 55.586 54.000 0.153 0.000 0.840 434 D CB -0.522 40.360 40.800 0.138 0.000 0.947 434 D HN 0.438 nan 8.370 nan 0.000 0.452 435 F N 1.763 121.772 119.950 0.099 0.000 2.075 435 F HA -0.171 4.356 4.527 0.000 0.000 0.297 435 F C 2.315 178.226 175.800 0.184 0.000 1.113 435 F CA 1.483 59.558 58.000 0.125 0.000 1.218 435 F CB -0.723 38.332 39.000 0.092 0.000 0.984 435 F HN -0.142 nan 8.300 nan 0.000 0.472 436 T N -0.470 114.114 114.554 0.050 0.000 2.881 436 T HA -0.179 4.171 4.350 0.000 0.000 0.270 436 T C 2.178 176.935 174.700 0.095 0.000 1.068 436 T CA 1.365 63.466 62.100 0.002 0.000 1.131 436 T CB -0.990 67.937 68.868 0.099 0.000 0.871 436 T HN 0.389 nan 8.240 nan 0.000 0.479 437 C N 1.353 120.708 119.300 0.092 0.000 2.500 437 C HA 0.266 4.727 4.460 0.000 0.000 0.279 437 C C 3.228 178.254 174.990 0.059 0.000 1.288 437 C CA 0.229 59.302 59.018 0.091 0.000 1.710 437 C CB -1.250 26.539 27.740 0.082 0.000 2.052 437 C HN 0.648 nan 8.230 nan 0.000 0.488 438 A N -0.378 122.466 122.820 0.040 0.000 1.898 438 A HA -0.171 4.149 4.320 0.000 0.000 0.216 438 A C 1.955 179.505 177.584 -0.056 0.000 1.181 438 A CA 1.421 53.464 52.037 0.010 0.000 0.620 438 A CB -0.916 18.109 19.000 0.042 0.000 0.819 438 A HN 0.576 nan 8.150 nan 0.000 0.442 439 F N 0.977 120.750 119.950 -0.296 0.000 2.269 439 F HA -0.140 4.387 4.527 0.000 0.000 0.301 439 F C 2.328 177.908 175.800 -0.368 0.000 1.082 439 F CA 1.929 59.691 58.000 -0.398 0.000 1.360 439 F CB 0.040 38.674 39.000 -0.611 0.000 1.041 439 F HN 0.205 nan 8.300 nan 0.000 0.512 440 T N -0.076 114.501 114.554 0.038 0.000 2.937 440 T HA -0.090 4.260 4.350 0.000 0.000 0.260 440 T C 1.794 176.389 174.700 -0.174 0.000 1.051 440 T CA 1.020 63.088 62.100 -0.053 0.000 1.141 440 T CB -0.033 68.986 68.868 0.252 0.000 0.879 440 T HN 0.224 nan 8.240 nan 0.000 0.459 441 K N 1.545 121.883 120.400 -0.103 0.000 2.097 441 K HA 0.111 4.431 4.320 0.000 0.000 0.205 441 K C 2.642 179.142 176.600 -0.167 0.000 1.050 441 K CA 1.074 57.302 56.287 -0.098 0.000 0.938 441 K CB -0.216 32.258 32.500 -0.042 0.000 0.718 441 K HN 0.234 nan 8.250 nan 0.000 0.442 442 A N 1.410 124.087 122.820 -0.237 0.000 1.858 442 A HA -0.129 4.191 4.320 0.000 0.000 0.216 442 A C 2.410 179.783 177.584 -0.352 0.000 1.190 442 A CA 1.488 53.352 52.037 -0.288 0.000 0.617 442 A CB -0.869 17.899 19.000 -0.387 0.000 0.827 442 A HN 0.065 nan 8.150 nan 0.000 0.443 443 V N -0.385 119.216 119.914 -0.523 0.000 2.546 443 V HA -0.252 3.869 4.120 0.000 0.000 0.254 443 V C 2.603 178.497 176.094 -0.333 0.000 1.076 443 V CA 1.937 63.906 62.300 -0.552 0.000 1.087 443 V CB -1.008 30.210 31.823 -1.009 0.000 0.674 443 V HN 0.630 nan 8.190 nan 0.000 0.470 444 A N -1.166 121.499 122.820 -0.258 0.000 2.308 444 A HA 0.147 4.467 4.320 0.000 0.000 0.217 444 A C 1.593 179.121 177.584 -0.094 0.000 1.216 444 A CA 0.119 52.076 52.037 -0.134 0.000 0.864 444 A CB -0.060 18.890 19.000 -0.085 0.000 0.902 444 A HN 0.584 nan 8.150 nan 0.000 0.499 445 E N -0.283 119.846 120.200 -0.119 0.000 2.548 445 E HA 0.354 4.704 4.350 0.000 0.000 0.206 445 E C -0.103 176.441 176.600 -0.094 0.000 1.005 445 E CA 0.032 56.376 56.400 -0.094 0.000 0.951 445 E CB 0.832 30.473 29.700 -0.098 0.000 1.035 445 E HN 0.425 nan 8.360 nan 0.000 0.470 446 A N 3.038 125.797 122.820 -0.101 0.000 2.409 446 A HA 0.454 4.774 4.320 0.000 0.000 0.300 446 A C -2.010 175.535 177.584 -0.064 0.000 1.273 446 A CA -1.050 50.936 52.037 -0.086 0.000 0.774 446 A CB 0.247 19.183 19.000 -0.106 0.000 1.144 446 A HN 0.041 nan 8.150 nan 0.000 0.472 452 R N 1.293 121.795 120.500 0.003 0.000 2.036 452 R HA 0.141 4.481 4.340 0.000 0.000 0.216 452 R C -0.478 175.822 176.300 -0.001 0.000 1.241 452 R CA 1.158 57.258 56.100 -0.001 0.000 0.964 452 R CB 0.286 30.586 30.300 0.001 0.000 0.828 452 R HN 0.818 nan 8.270 nan 0.000 0.468 453 D N 1.786 122.189 120.400 0.005 0.000 2.477 453 D HA 0.074 4.714 4.640 0.000 0.000 0.239 453 D C -0.897 175.415 176.300 0.019 0.000 1.102 453 D CA -0.515 53.489 54.000 0.006 0.000 0.901 453 D CB 0.745 41.548 40.800 0.005 0.000 1.026 453 D HN 0.432 nan 8.370 nan 0.000 0.515 454 E N 0.433 120.649 120.200 0.026 0.000 2.250 454 E HA 0.453 4.803 4.350 0.000 0.000 0.269 454 E C -0.123 176.516 176.600 0.064 0.000 1.018 454 E CA -0.887 55.543 56.400 0.051 0.000 0.873 454 E CB 0.810 30.553 29.700 0.072 0.000 1.134 454 E HN 0.306 nan 8.360 nan 0.000 0.403 455 T N -0.770 113.839 114.554 0.091 0.000 2.868 455 T HA 0.075 4.425 4.350 0.000 0.000 0.292 455 T C 1.038 175.825 174.700 0.146 0.000 1.028 455 T CA -0.277 61.893 62.100 0.118 0.000 1.059 455 T CB 1.031 69.997 68.868 0.164 0.000 0.991 455 T HN 0.494 nan 8.240 nan 0.000 0.531 456 T N 0.542 115.187 114.554 0.152 0.000 2.962 456 T HA -0.022 4.328 4.350 0.000 0.000 0.270 456 T C 1.120 175.949 174.700 0.216 0.000 1.088 456 T CA 0.796 62.999 62.100 0.172 0.000 1.127 456 T CB -0.448 68.502 68.868 0.137 0.000 0.883 456 T HN 0.616 nan 8.240 nan 0.000 0.493 457 F N 2.443 122.444 119.950 0.086 0.000 2.270 457 F HA 0.022 4.549 4.527 0.000 0.000 0.295 457 F C 2.519 178.346 175.800 0.045 0.000 1.087 457 F CA 1.009 59.041 58.000 0.055 0.000 1.365 457 F CB -0.430 38.592 39.000 0.035 0.000 1.056 457 F HN 0.171 nan 8.300 nan 0.000 0.506 458 S N -0.001 115.663 115.700 -0.060 0.000 2.383 458 S HA -0.241 4.229 4.470 0.000 0.000 0.227 458 S C 2.101 176.609 174.600 -0.152 0.000 1.026 458 S CA 1.034 59.146 58.200 -0.147 0.000 0.981 458 S CB -1.603 61.606 63.200 0.016 0.000 0.818 458 S HN 0.416 nan 8.310 nan 0.000 0.472 459 F N 3.091 122.959 119.950 -0.136 0.000 2.171 459 F HA -0.093 4.434 4.527 -0.000 0.000 0.300 459 F C 2.545 178.257 175.800 -0.146 0.000 1.090 459 F CA 0.909 58.842 58.000 -0.113 0.000 1.293 459 F CB -0.854 38.109 39.000 -0.062 0.000 1.013 459 F HN 0.537 nan 8.300 nan 0.000 0.486 460 C N -0.069 119.021 119.300 -0.350 0.000 2.472 460 C HA 0.052 4.512 4.460 0.000 0.000 0.278 460 C C 2.325 177.050 174.990 -0.441 0.000 1.447 460 C CA 0.136 58.915 59.018 -0.398 0.000 1.773 460 C CB -1.975 25.643 27.740 -0.204 0.000 1.793 460 C HN 0.498 nan 8.230 nan 0.000 0.544 461 L N 0.575 121.513 121.223 -0.475 0.000 2.558 461 L HA 0.177 4.517 4.340 0.000 0.000 0.225 461 L C 1.373 178.050 176.870 -0.322 0.000 1.128 461 L CA 0.532 55.142 54.840 -0.382 0.000 0.868 461 L CB -0.448 41.381 42.059 -0.382 0.000 1.006 461 L HN 0.504 nan 8.230 nan 0.000 0.454 462 E N -0.200 119.752 120.200 -0.413 0.000 2.322 462 E HA 0.276 4.626 4.350 0.000 0.000 0.257 462 E C -0.253 176.130 176.600 -0.363 0.000 1.155 462 E CA -0.379 55.798 56.400 -0.371 0.000 0.936 462 E CB 1.146 30.585 29.700 -0.435 0.000 1.130 462 E HN 0.025 nan 8.360 nan 0.000 0.465 463 S N 0.187 115.708 115.700 -0.297 0.000 2.638 463 S HA 0.345 4.815 4.470 0.000 0.000 0.298 463 S C -0.589 173.843 174.600 -0.279 0.000 1.111 463 S CA -0.952 57.093 58.200 -0.259 0.000 1.027 463 S CB 1.630 64.701 63.200 -0.215 0.000 1.064 463 S HN 0.479 nan 8.310 nan 0.000 0.525 464 D N -0.967 119.305 120.400 -0.214 0.000 2.497 464 D HA 0.293 4.933 4.640 0.000 0.000 0.243 464 D C -0.080 176.124 176.300 -0.159 0.000 1.039 464 D CA -0.909 52.979 54.000 -0.188 0.000 1.052 464 D CB 0.964 41.762 40.800 -0.004 0.000 1.344 464 D HN 0.610 nan 8.370 nan 0.000 0.553 465 W N 0.931 122.221 121.300 -0.017 0.000 2.436 465 W HA -0.041 4.619 4.660 0.000 0.000 0.261 465 W C 1.954 178.465 176.519 -0.013 0.000 1.222 465 W CA 0.583 57.920 57.345 -0.013 0.000 1.191 465 W CB -0.368 29.090 29.460 -0.005 0.000 1.132 465 W HN 0.406 nan 8.180 nan 0.000 0.596 466 A N 0.139 123.055 122.820 0.159 0.000 2.030 466 A HA 0.411 4.731 4.320 0.000 0.000 0.215 466 A C 1.972 179.585 177.584 0.048 0.000 1.164 466 A CA 1.156 53.252 52.037 0.099 0.000 0.697 466 A CB -0.977 18.066 19.000 0.072 0.000 0.827 466 A HN 0.376 nan 8.150 nan 0.000 0.457 467 G N -1.156 107.650 108.800 0.009 0.000 2.614 467 G HA2 0.096 4.056 3.960 0.000 0.000 0.303 467 G HA3 0.096 4.056 3.960 0.000 0.000 0.303 467 G C 0.608 175.503 174.900 -0.009 0.000 1.270 467 G CA 0.228 45.317 45.100 -0.018 0.000 0.988 467 G HN 1.617 nan 8.290 nan 0.000 0.551 468 G N -2.344 106.453 108.800 -0.004 0.000 2.685 468 G HA2 0.719 4.679 3.960 0.000 0.000 0.298 468 G HA3 0.719 4.679 3.960 0.000 0.000 0.298 468 G C -0.938 173.971 174.900 0.014 0.000 1.277 468 G CA 0.213 45.315 45.100 0.004 0.000 0.986 468 G HN 1.292 nan 8.290 nan 0.000 0.487 469 V N 0.451 120.378 119.914 0.021 0.000 2.539 469 V HA 0.347 4.467 4.120 0.000 0.000 0.292 469 V C 0.064 176.170 176.094 0.021 0.000 1.045 469 V CA -0.846 61.469 62.300 0.025 0.000 0.945 469 V CB 1.617 33.462 31.823 0.035 0.000 0.993 469 V HN 0.557 nan 8.190 nan 0.000 0.464 470 K N 2.974 123.386 120.400 0.020 0.000 2.379 470 K HA 0.381 4.701 4.320 0.000 0.000 0.284 470 K C -0.854 175.757 176.600 0.018 0.000 1.044 470 K CA 0.260 56.557 56.287 0.017 0.000 0.974 470 K CB 0.743 33.252 32.500 0.016 0.000 0.962 470 K HN 0.427 nan 8.250 nan 0.000 0.474 471 V N 4.844 124.768 119.914 0.015 0.000 2.447 471 V HA 0.128 4.248 4.120 0.000 0.000 0.292 471 V C -0.502 175.598 176.094 0.011 0.000 1.021 471 V CA -1.328 60.981 62.300 0.016 0.000 0.850 471 V CB 1.376 33.209 31.823 0.017 0.000 1.005 471 V HN 0.871 nan 8.190 nan 0.000 0.426 472 D N 4.083 124.490 120.400 0.011 0.000 2.369 472 D HA 0.095 4.735 4.640 0.000 0.000 0.241 472 D C 1.219 177.522 176.300 0.005 0.000 1.271 472 D CA -0.298 53.707 54.000 0.007 0.000 0.942 472 D CB 0.870 41.675 40.800 0.008 0.000 1.129 472 D HN 0.280 nan 8.370 nan 0.000 0.476 473 L N -0.489 120.736 121.223 0.003 0.000 2.187 473 L HA -0.118 4.222 4.340 0.000 0.000 0.213 473 L C 2.347 179.217 176.870 0.000 0.000 1.100 473 L CA 1.583 56.424 54.840 0.001 0.000 0.765 473 L CB -0.563 41.497 42.059 0.000 0.000 0.904 473 L HN 0.590 nan 8.230 nan 0.000 0.437 474 A N -0.626 122.195 122.820 0.002 0.000 2.208 474 A HA 0.303 4.623 4.320 0.000 0.000 0.209 474 A C 1.853 179.437 177.584 0.001 0.000 1.161 474 A CA 0.782 52.820 52.037 0.001 0.000 0.782 474 A CB -0.321 18.680 19.000 0.002 0.000 0.816 474 A HN 0.513 nan 8.150 nan 0.000 0.477 475 G N -0.790 108.012 108.800 0.003 0.000 2.175 475 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 475 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 475 G C 0.306 175.213 174.900 0.012 0.000 0.982 475 G CA 0.072 45.175 45.100 0.005 0.000 0.641 475 G HN 0.578 nan 8.290 nan 0.000 0.527 476 R N 0.175 120.683 120.500 0.013 0.000 2.480 476 R HA 0.393 4.733 4.340 0.000 0.000 0.303 476 R C 1.486 177.800 176.300 0.023 0.000 0.985 476 R CA 1.369 57.479 56.100 0.017 0.000 1.051 476 R CB 0.269 30.577 30.300 0.014 0.000 0.935 476 R HN 1.264 nan 8.270 nan 0.000 0.410 477 G N 1.996 110.814 108.800 0.031 0.000 2.336 477 G HA2 -0.238 3.722 3.960 0.000 0.000 0.194 477 G HA3 -0.238 3.722 3.960 0.000 0.000 0.194 477 G C 0.747 175.679 174.900 0.053 0.000 0.999 477 G CA -0.371 44.751 45.100 0.038 0.000 0.669 477 G HN 0.518 nan 8.290 nan 0.000 0.482 478 L N 0.980 122.235 121.223 0.053 0.000 2.131 478 L HA 0.047 4.387 4.340 0.000 0.000 0.210 478 L C 3.278 180.224 176.870 0.126 0.000 1.092 478 L CA 1.749 56.632 54.840 0.071 0.000 0.759 478 L CB -0.511 41.572 42.059 0.039 0.000 0.903 478 L HN 0.430 nan 8.230 nan 0.000 0.435 479 A N -0.087 122.802 122.820 0.115 0.000 1.978 479 A HA -0.240 4.080 4.320 0.000 0.000 0.220 479 A C 2.207 179.882 177.584 0.153 0.000 1.170 479 A CA 1.721 53.854 52.037 0.159 0.000 0.636 479 A CB -0.554 18.511 19.000 0.108 0.000 0.810 479 A HN 0.344 nan 8.150 nan 0.000 0.448 480 L N -0.702 120.583 121.223 0.103 0.000 2.179 480 L HA -0.020 4.320 4.340 0.000 0.000 0.208 480 L C 2.369 179.294 176.870 0.091 0.000 1.096 480 L CA 1.302 56.188 54.840 0.076 0.000 0.779 480 L CB -0.201 41.889 42.059 0.053 0.000 0.922 480 L HN 0.147 nan 8.230 nan 0.000 0.443 481 V N -1.206 118.780 119.914 0.121 0.000 2.307 481 V HA -0.319 3.801 4.120 0.000 0.000 0.245 481 V C 2.132 178.361 176.094 0.224 0.000 1.045 481 V CA 2.151 64.533 62.300 0.137 0.000 1.024 481 V CB -0.816 31.082 31.823 0.124 0.000 0.651 481 V HN 0.688 nan 8.190 nan 0.000 0.449 482 W N 0.912 122.223 121.300 0.018 0.000 2.315 482 W HA -0.274 4.386 4.660 0.000 0.000 0.323 482 W C 2.803 179.339 176.519 0.028 0.000 1.233 482 W CA 1.834 59.194 57.345 0.024 0.000 1.267 482 W CB -0.203 29.274 29.460 0.028 0.000 1.160 482 W HN 0.076 nan 8.180 nan 0.000 0.474 483 R N 0.979 121.438 120.500 -0.068 0.000 2.103 483 R HA -0.202 4.138 4.340 0.000 0.000 0.242 483 R C 2.158 178.365 176.300 -0.155 0.000 1.142 483 R CA 1.617 57.589 56.100 -0.214 0.000 0.960 483 R CB -0.704 29.542 30.300 -0.090 0.000 0.858 483 R HN 0.280 nan 8.270 nan 0.000 0.439 484 R N 0.070 120.543 120.500 -0.046 0.000 2.189 484 R HA -0.064 4.276 4.340 0.000 0.000 0.218 484 R C 2.306 178.593 176.300 -0.021 0.000 1.074 484 R CA 1.020 57.106 56.100 -0.022 0.000 0.991 484 R CB -0.029 30.281 30.300 0.017 0.000 0.883 484 R HN 0.468 nan 8.270 nan 0.000 0.457 485 Q N 0.107 119.905 119.800 -0.003 0.000 2.123 485 Q HA -0.072 4.268 4.340 0.000 0.000 0.199 485 Q C 1.966 177.933 176.000 -0.056 0.000 0.966 485 Q CA 0.810 56.633 55.803 0.032 0.000 0.845 485 Q CB 0.110 28.963 28.738 0.193 0.000 0.907 485 Q HN 0.249 nan 8.270 nan 0.000 0.439 486 I N 0.936 121.382 120.570 -0.208 0.000 2.394 486 I HA -0.222 3.948 4.170 0.000 0.000 0.251 486 I C 1.930 177.981 176.117 -0.110 0.000 1.136 486 I CA 1.441 62.610 61.300 -0.219 0.000 1.425 486 I CB -0.889 36.893 38.000 -0.365 0.000 1.079 486 I HN 0.292 nan 8.210 nan 0.000 0.425 487 Q N 0.187 119.933 119.800 -0.090 0.000 2.488 487 Q HA -0.138 4.202 4.340 0.000 0.000 0.211 487 Q C 1.809 177.799 176.000 -0.017 0.000 0.967 487 Q CA 0.567 56.343 55.803 -0.046 0.000 0.926 487 Q CB 0.111 28.827 28.738 -0.036 0.000 0.992 487 Q HN 0.497 nan 8.270 nan 0.000 0.506 488 Q N -0.142 119.651 119.800 -0.012 0.000 2.435 488 Q HA 0.046 4.386 4.340 0.000 0.000 0.207 488 Q C 0.336 176.345 176.000 0.015 0.000 0.956 488 Q CA 0.486 56.294 55.803 0.008 0.000 0.917 488 Q CB 0.136 28.882 28.738 0.014 0.000 0.997 488 Q HN 0.394 nan 8.270 nan 0.000 0.497 489 L N 2.412 123.638 121.223 0.005 0.000 2.367 489 L HA 0.084 4.424 4.340 0.000 0.000 0.275 489 L C 0.428 177.306 176.870 0.015 0.000 1.129 489 L CA -0.478 54.369 54.840 0.012 0.000 0.839 489 L CB 0.367 42.429 42.059 0.005 0.000 1.133 489 L HN -0.007 nan 8.230 nan 0.000 0.453 490 N N 3.594 122.308 118.700 0.022 0.000 2.345 490 N HA -0.011 4.729 4.740 0.000 0.000 0.243 490 N C 0.619 176.139 175.510 0.017 0.000 1.246 490 N CA 0.319 53.383 53.050 0.023 0.000 0.863 490 N CB 0.293 38.795 38.487 0.025 0.000 1.096 490 N HN 0.480 nan 8.380 nan 0.000 0.446 491 R N -1.874 118.636 120.500 0.015 0.000 3.989 491 R HA -0.155 4.185 4.340 0.000 0.000 0.377 491 R C -0.859 175.445 176.300 0.007 0.000 1.158 491 R CA 0.456 56.562 56.100 0.012 0.000 1.035 491 R CB -1.837 28.471 30.300 0.013 0.000 1.557 491 R HN 0.275 nan 8.270 nan 0.000 0.551 492 V N 2.114 122.030 119.914 0.003 0.000 2.364 492 V HA 0.239 4.359 4.120 0.000 0.000 0.272 492 V C 0.968 177.057 176.094 -0.009 0.000 1.036 492 V CA 0.035 62.331 62.300 -0.006 0.000 0.880 492 V CB 1.587 33.399 31.823 -0.018 0.000 0.991 492 V HN 0.338 nan 8.190 nan 0.000 0.460 493 S N 5.849 121.544 115.700 -0.009 0.000 2.655 493 S HA 0.326 4.796 4.470 0.000 0.000 0.265 493 S C 1.141 175.730 174.600 -0.017 0.000 1.240 493 S CA -0.548 57.647 58.200 -0.009 0.000 0.986 493 S CB 0.992 64.188 63.200 -0.006 0.000 0.985 493 S HN 0.586 nan 8.310 nan 0.000 0.562 494 L N 0.309 121.523 121.223 -0.014 0.000 2.056 494 L HA 0.061 4.401 4.340 0.000 0.000 0.207 494 L C 1.014 177.870 176.870 -0.023 0.000 1.078 494 L CA 1.820 56.648 54.840 -0.019 0.000 0.749 494 L CB -1.557 40.495 42.059 -0.012 0.000 0.901 494 L HN 0.784 nan 8.230 nan 0.000 0.433 498 S N 0.756 116.416 115.700 -0.067 0.000 2.382 498 S HA -0.010 4.460 4.470 0.000 0.000 0.228 498 S C 2.067 176.642 174.600 -0.042 0.000 1.027 498 S CA 2.231 60.399 58.200 -0.053 0.000 0.991 498 S CB -0.349 62.831 63.200 -0.032 0.000 0.823 498 S HN 1.406 nan 8.310 nan 0.000 0.469 499 A N 0.675 123.476 122.820 -0.032 0.000 1.930 499 A HA 0.067 4.387 4.320 0.000 0.000 0.217 499 A C 2.325 179.903 177.584 -0.010 0.000 1.175 499 A CA 1.536 53.561 52.037 -0.019 0.000 0.627 499 A CB -0.924 18.070 19.000 -0.010 0.000 0.815 499 A HN 0.443 nan 8.150 nan 0.000 0.443 500 V N -0.599 119.308 119.914 -0.012 0.000 2.261 500 V HA -0.228 3.892 4.120 0.000 0.000 0.246 500 V C 2.529 178.647 176.094 0.039 0.000 1.047 500 V CA 2.032 64.349 62.300 0.028 0.000 1.015 500 V CB -0.811 30.999 31.823 -0.023 0.000 0.642 500 V HN 0.342 nan 8.190 nan 0.000 0.446 501 V N 0.806 120.676 119.914 -0.074 0.000 2.490 501 V HA -0.276 3.844 4.120 0.000 0.000 0.250 501 V C 2.313 178.440 176.094 0.055 0.000 1.061 501 V CA 2.457 64.716 62.300 -0.067 0.000 1.064 501 V CB -0.932 30.748 31.823 -0.238 0.000 0.670 501 V HN 0.761 nan 8.190 nan 0.000 0.461 502 N N 0.255 118.959 118.700 0.006 0.000 2.270 502 N HA -0.081 4.659 4.740 0.000 0.000 0.181 502 N C 1.665 177.142 175.510 -0.055 0.000 1.016 502 N CA 1.450 54.497 53.050 -0.005 0.000 0.870 502 N CB -0.200 38.275 38.487 -0.019 0.000 0.979 502 N HN 0.398 nan 8.380 nan 0.000 0.431 503 A N -0.923 121.836 122.820 -0.102 0.000 1.897 503 A HA 0.034 4.354 4.320 0.000 0.000 0.215 503 A C 0.008 177.219 177.584 -0.623 0.000 1.181 503 A CA 0.865 52.696 52.037 -0.343 0.000 0.620 503 A CB -0.345 18.465 19.000 -0.318 0.000 0.821 503 A HN 0.429 nan 8.150 nan 0.000 0.443 504 Y N -0.534 119.814 120.300 0.078 0.000 2.787 504 Y HA 0.304 4.854 4.550 0.000 0.000 0.352 504 Y C -1.954 174.124 175.900 0.296 0.000 1.027 504 Y CA -2.078 56.105 58.100 0.137 0.000 1.219 504 Y CB 1.193 39.728 38.460 0.125 0.000 1.110 504 Y HN 0.211 nan 8.280 nan 0.000 0.614 505 P HA -0.070 nan 4.420 nan 0.000 0.250 505 P C -0.156 177.299 177.300 0.259 0.000 1.239 505 P CA 0.850 64.131 63.100 0.301 0.000 0.756 505 P CB 0.196 31.978 31.700 0.135 0.000 1.013 506 S N -3.232 112.559 115.700 0.153 0.000 2.565 506 S HA 0.394 4.864 4.470 0.000 0.000 0.274 506 S C -2.862 171.421 174.600 -0.528 0.000 1.144 506 S CA -1.166 56.802 58.200 -0.387 0.000 0.849 506 S CB 1.569 64.653 63.200 -0.194 0.000 1.103 506 S HN -0.344 nan 8.310 nan 0.000 0.455 507 P HA -0.089 nan 4.420 nan 0.000 0.215 507 P C 1.542 178.686 177.300 -0.260 0.000 1.153 507 P CA 1.201 63.851 63.100 -0.751 0.000 0.853 507 P CB 0.110 31.336 31.700 -0.790 0.000 0.788 508 Q N -0.865 118.805 119.800 -0.216 0.000 2.124 508 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 508 Q C 2.184 178.162 176.000 -0.037 0.000 0.977 508 Q CA 1.262 57.006 55.803 -0.098 0.000 0.850 508 Q CB -0.886 27.800 28.738 -0.087 0.000 0.901 508 Q HN 0.345 nan 8.270 nan 0.000 0.429 509 L N -0.071 121.147 121.223 -0.007 0.000 2.156 509 L HA -0.094 4.246 4.340 0.000 0.000 0.208 509 L C 2.273 179.193 176.870 0.084 0.000 1.095 509 L CA 0.436 55.330 54.840 0.090 0.000 0.770 509 L CB -0.254 41.906 42.059 0.167 0.000 0.914 509 L HN 0.222 nan 8.230 nan 0.000 0.439 510 L N -0.709 120.530 121.223 0.027 0.000 2.109 510 L HA -0.120 4.220 4.340 0.000 0.000 0.207 510 L C 2.310 179.036 176.870 -0.240 0.000 1.086 510 L CA 1.325 56.035 54.840 -0.217 0.000 0.760 510 L CB 0.010 42.115 42.059 0.078 0.000 0.910 510 L HN 0.078 nan 8.230 nan 0.000 0.437 511 V N -0.299 119.615 119.914 0.000 0.000 2.535 511 V HA -0.196 3.924 4.120 0.000 0.000 0.246 511 V C 2.460 178.612 176.094 0.096 0.000 1.045 511 V CA 1.133 63.520 62.300 0.145 0.000 1.058 511 V CB -0.210 31.671 31.823 0.097 0.000 0.689 511 V HN 0.477 nan 8.190 nan 0.000 0.461 512 Q N -0.085 119.729 119.800 0.023 0.000 2.119 512 Q HA -0.121 4.219 4.340 0.000 0.000 0.201 512 Q C 2.434 178.440 176.000 0.011 0.000 0.972 512 Q CA 1.583 57.399 55.803 0.022 0.000 0.847 512 Q CB -0.349 28.397 28.738 0.014 0.000 0.903 512 Q HN 0.658 nan 8.270 nan 0.000 0.433 513 A N 0.236 123.027 122.820 -0.047 0.000 1.940 513 A HA -0.206 4.114 4.320 0.000 0.000 0.219 513 A C 1.590 179.129 177.584 -0.076 0.000 1.176 513 A CA 1.294 53.280 52.037 -0.085 0.000 0.631 513 A CB -0.781 18.076 19.000 -0.239 0.000 0.814 513 A HN 0.377 nan 8.150 nan 0.000 0.446 514 Y N -0.086 120.183 120.300 -0.053 0.000 2.421 514 Y HA -0.108 4.442 4.550 0.000 0.000 0.292 514 Y C 2.430 178.313 175.900 -0.027 0.000 1.136 514 Y CA 1.358 59.445 58.100 -0.023 0.000 1.255 514 Y CB -0.341 38.171 38.460 0.087 0.000 0.991 514 Y HN 0.453 nan 8.280 nan 0.000 0.552 515 Q N -0.969 118.900 119.800 0.115 0.000 2.403 515 Q HA -0.088 4.252 4.340 0.000 0.000 0.203 515 Q C 1.255 177.220 176.000 -0.058 0.000 0.932 515 Q CA 0.280 56.098 55.803 0.024 0.000 0.945 515 Q CB 0.221 28.971 28.738 0.020 0.000 1.045 515 Q HN 0.314 nan 8.270 nan 0.000 0.511 516 Q N -1.025 118.748 119.800 -0.045 0.000 2.319 516 Q HA 0.090 4.430 4.340 0.000 0.000 0.202 516 Q C -0.185 175.732 176.000 -0.138 0.000 0.896 516 Q CA 0.070 55.819 55.803 -0.090 0.000 0.942 516 Q CB 0.581 29.319 28.738 -0.000 0.000 1.083 516 Q HN 0.238 nan 8.270 nan 0.000 0.510 517 C N -0.555 118.691 119.300 -0.090 0.000 2.480 517 C HA 0.259 4.719 4.460 0.000 0.000 0.358 517 C C 1.022 175.895 174.990 -0.195 0.000 1.309 517 C CA -0.350 58.663 59.018 -0.008 0.000 2.465 517 C CB -0.171 27.594 27.740 0.041 0.000 2.379 517 C HN 0.420 nan 8.230 nan 0.000 0.642 518 F N 0.443 120.396 119.950 0.006 0.000 2.706 518 F HA 0.196 4.723 4.527 0.000 0.000 0.308 518 F C 1.183 176.980 175.800 -0.006 0.000 1.095 518 F CA 0.116 58.118 58.000 0.003 0.000 1.244 518 F CB -0.037 38.965 39.000 0.004 0.000 1.063 518 F HN 0.599 nan 8.300 nan 0.000 0.582 519 S N -1.744 114.031 115.700 0.124 0.000 2.541 519 S HA 0.300 4.770 4.470 0.000 0.000 0.271 519 S C -0.431 174.156 174.600 -0.023 0.000 1.133 519 S CA -0.823 57.408 58.200 0.052 0.000 0.876 519 S CB 1.784 65.020 63.200 0.059 0.000 1.105 519 S HN -0.105 nan 8.310 nan 0.000 0.470 520 D N 0.745 121.122 120.400 -0.039 0.000 2.392 520 D HA 0.014 4.654 4.640 0.000 0.000 0.228 520 D C 1.382 177.608 176.300 -0.125 0.000 1.003 520 D CA 0.728 54.668 54.000 -0.099 0.000 0.917 520 D CB 0.180 40.965 40.800 -0.025 0.000 0.890 520 D HN 0.569 nan 8.370 nan 0.000 0.532 521 K N 0.839 121.197 120.400 -0.070 0.000 2.202 521 K HA -0.061 4.259 4.320 0.000 0.000 0.201 521 K C 1.579 178.140 176.600 -0.065 0.000 1.051 521 K CA 0.557 56.812 56.287 -0.054 0.000 0.977 521 K CB 0.325 32.815 32.500 -0.017 0.000 0.792 521 K HN 0.202 nan 8.250 nan 0.000 0.469 522 E N -0.131 120.038 120.200 -0.050 0.000 2.442 522 E HA -0.047 4.303 4.350 0.000 0.000 0.195 522 E C 1.749 178.311 176.600 -0.063 0.000 1.030 522 E CA 0.096 56.481 56.400 -0.025 0.000 0.869 522 E CB 0.120 29.837 29.700 0.028 0.000 0.857 522 E HN 0.139 nan 8.360 nan 0.000 0.505 523 R N 0.906 121.289 120.500 -0.196 0.000 2.073 523 R HA -0.079 4.261 4.340 0.000 0.000 0.229 523 R C 2.366 178.371 176.300 -0.492 0.000 1.120 523 R CA 1.703 57.587 56.100 -0.360 0.000 0.967 523 R CB -0.130 29.708 30.300 -0.771 0.000 0.862 523 R HN 0.435 nan 8.270 nan 0.000 0.436 524 Q N -0.237 119.252 119.800 -0.518 0.000 2.444 524 Q HA 0.025 4.365 4.340 0.000 0.000 0.206 524 Q C 0.027 176.019 176.000 -0.013 0.000 0.948 524 Q CA 0.879 56.549 55.803 -0.222 0.000 0.946 524 Q CB 0.210 28.893 28.738 -0.091 0.000 1.027 524 Q HN 0.133 nan 8.270 nan 0.000 0.513 525 N N -0.233 118.459 118.700 -0.012 0.000 2.194 525 N HA 0.100 4.840 4.740 0.000 0.000 0.231 525 N C 0.410 175.954 175.510 0.055 0.000 1.247 525 N CA -0.137 52.932 53.050 0.031 0.000 0.884 525 N CB 0.732 39.228 38.487 0.015 0.000 1.146 525 N HN 0.097 nan 8.380 nan 0.000 0.516 526 L N 0.122 121.392 121.223 0.079 0.000 2.265 526 L HA 0.103 4.443 4.340 0.000 0.000 0.215 526 L C 0.725 177.651 176.870 0.092 0.000 1.117 526 L CA 1.771 56.657 54.840 0.077 0.000 0.782 526 L CB 0.053 42.138 42.059 0.043 0.000 0.914 526 L HN 0.206 nan 8.230 nan 0.000 0.441 527 L N -2.227 119.059 121.223 0.104 0.000 2.966 527 L HA 0.362 4.702 4.340 0.000 0.000 0.262 527 L C 2.177 179.098 176.870 0.086 0.000 1.165 527 L CA 0.424 55.332 54.840 0.114 0.000 0.978 527 L CB -0.525 41.605 42.059 0.118 0.000 1.337 527 L HN 0.061 nan 8.230 nan 0.000 0.563 528 A N 0.049 122.912 122.820 0.073 0.000 1.940 528 A HA -0.180 4.140 4.320 0.000 0.000 0.219 528 A C 1.479 179.090 177.584 0.045 0.000 1.176 528 A CA 1.674 53.744 52.037 0.055 0.000 0.631 528 A CB -0.239 18.788 19.000 0.046 0.000 0.814 528 A HN 0.311 nan 8.150 nan 0.000 0.446 529 D N -0.376 120.052 120.400 0.046 0.000 2.587 529 D HA 0.279 4.919 4.640 0.000 0.000 0.233 529 D C -0.292 176.029 176.300 0.035 0.000 1.213 529 D CA 0.015 54.036 54.000 0.036 0.000 0.827 529 D CB 0.059 40.878 40.800 0.031 0.000 1.006 529 D HN 0.390 nan 8.370 nan 0.000 0.490 530 I N 1.315 121.909 120.570 0.041 0.000 2.428 530 I HA 0.045 4.215 4.170 0.000 0.000 0.289 530 I C 0.738 176.867 176.117 0.021 0.000 1.019 530 I CA -0.431 60.889 61.300 0.034 0.000 1.351 530 I CB 1.121 39.150 38.000 0.049 0.000 1.412 530 I HN -0.307 nan 8.210 nan 0.000 0.513 531 Q N 4.105 123.912 119.800 0.011 0.000 2.222 531 Q HA 0.241 4.581 4.340 0.000 0.000 0.252 531 Q C 0.798 176.799 176.000 0.002 0.000 0.926 531 Q CA -0.413 55.394 55.803 0.006 0.000 0.899 531 Q CB 2.540 31.280 28.738 0.003 0.000 1.250 531 Q HN 0.510 nan 8.270 nan 0.000 0.441 532 V N 1.904 121.818 119.914 0.001 0.000 2.809 532 V HA -0.161 3.959 4.120 0.000 0.000 0.256 532 V C 1.026 177.117 176.094 -0.005 0.000 1.080 532 V CA 1.429 63.727 62.300 -0.003 0.000 1.102 532 V CB -0.432 31.390 31.823 -0.002 0.000 0.705 532 V HN 0.771 nan 8.190 nan 0.000 0.475 533 R N -0.700 119.798 120.500 -0.003 0.000 4.134 533 R HA -0.091 4.249 4.340 0.000 0.000 0.122 533 R C 0.139 176.437 176.300 -0.003 0.000 0.247 533 R CA 0.537 56.635 56.100 -0.004 0.000 0.612 533 R CB -0.758 29.538 30.300 -0.006 0.000 1.016 533 R HN 0.495 nan 8.270 nan 0.000 0.550 545 I N -1.588 118.993 120.570 0.018 0.000 4.677 545 I HA -0.264 3.906 4.170 0.000 0.000 0.044 545 I C 0.981 177.114 176.117 0.027 0.000 0.627 545 I CA 1.511 62.825 61.300 0.023 0.000 0.800 545 I CB -1.379 36.639 38.000 0.030 0.000 0.736 545 I HN 1.163 nan 8.210 nan 0.000 0.156 546 G N 1.564 110.382 108.800 0.030 0.000 2.697 546 G HA2 -0.233 3.727 3.960 0.000 0.000 0.240 546 G HA3 -0.233 3.727 3.960 0.000 0.000 0.240 546 G C -1.807 173.116 174.900 0.037 0.000 1.346 546 G CA 0.238 45.356 45.100 0.030 0.000 0.887 546 G HN 0.366 nan 8.290 nan 0.000 0.569 547 P HA -0.064 nan 4.420 nan 0.000 0.214 547 P C 1.442 178.767 177.300 0.042 0.000 1.162 547 P CA 1.791 64.913 63.100 0.037 0.000 0.871 547 P CB -0.122 31.595 31.700 0.028 0.000 0.783 548 E N 0.435 120.656 120.200 0.034 0.000 2.095 548 E HA -0.211 4.139 4.350 0.000 0.000 0.212 548 E C 1.666 178.291 176.600 0.041 0.000 1.044 548 E CA 1.385 57.806 56.400 0.034 0.000 0.857 548 E CB -0.711 29.004 29.700 0.026 0.000 0.764 548 E HN 0.115 nan 8.360 nan 0.000 0.462 549 L N 0.636 121.883 121.223 0.041 0.000 2.591 549 L HA 0.075 4.415 4.340 0.000 0.000 0.228 549 L C 1.971 178.881 176.870 0.066 0.000 1.133 549 L CA 1.018 55.885 54.840 0.045 0.000 0.880 549 L CB -0.373 41.706 42.059 0.033 0.000 1.033 549 L HN 0.073 nan 8.230 nan 0.000 0.450 550 S N -0.518 115.228 115.700 0.078 0.000 2.470 550 S HA -0.028 4.442 4.470 0.000 0.000 0.222 550 S C 1.976 176.668 174.600 0.153 0.000 1.024 550 S CA 0.186 58.453 58.200 0.113 0.000 0.931 550 S CB 0.134 63.391 63.200 0.094 0.000 0.791 550 S HN 0.515 nan 8.310 nan 0.000 0.513 551 R N 0.787 121.359 120.500 0.120 0.000 2.062 551 R HA 0.108 4.448 4.340 0.000 0.000 0.226 551 R C 2.319 178.694 176.300 0.125 0.000 1.125 551 R CA 0.942 57.130 56.100 0.147 0.000 0.966 551 R CB -0.178 30.180 30.300 0.096 0.000 0.861 551 R HN 0.297 nan 8.270 nan 0.000 0.433 552 R N 0.165 120.710 120.500 0.076 0.000 2.120 552 R HA -0.073 4.267 4.340 0.000 0.000 0.234 552 R C 2.291 178.613 176.300 0.037 0.000 1.123 552 R CA 1.427 57.551 56.100 0.040 0.000 0.975 552 R CB -0.260 30.060 30.300 0.033 0.000 0.866 552 R HN 0.323 nan 8.270 nan 0.000 0.446 553 I N -0.401 120.219 120.570 0.083 0.000 2.353 553 I HA -0.253 3.917 4.170 0.000 0.000 0.248 553 I C 2.317 178.517 176.117 0.137 0.000 1.119 553 I CA 0.992 62.357 61.300 0.108 0.000 1.417 553 I CB -0.228 37.853 38.000 0.136 0.000 1.078 553 I HN 0.140 nan 8.210 nan 0.000 0.421 554 Y N 1.431 121.758 120.300 0.045 0.000 2.220 554 Y HA -0.158 4.392 4.550 0.000 0.000 0.291 554 Y C 2.224 177.974 175.900 -0.249 0.000 1.129 554 Y CA 1.263 59.230 58.100 -0.221 0.000 1.161 554 Y CB -0.365 37.884 38.460 -0.351 0.000 0.997 554 Y HN 0.002 nan 8.280 nan 0.000 0.522 555 L N 0.615 121.573 121.223 -0.440 0.000 1.994 555 L HA -0.185 4.155 4.340 0.000 0.000 0.208 555 L C 1.538 178.209 176.870 -0.332 0.000 1.071 555 L CA 1.467 56.028 54.840 -0.466 0.000 0.745 555 L CB -0.516 41.453 42.059 -0.150 0.000 0.892 555 L HN 0.487 nan 8.230 nan 0.000 0.431 559 T N 2.587 117.030 114.554 -0.186 0.000 3.128 559 T HA 0.423 4.773 4.350 0.000 0.000 0.363 559 T C -0.538 174.107 174.700 -0.092 0.000 1.610 559 T CA -0.796 61.218 62.100 -0.144 0.000 1.126 559 T CB 0.818 69.594 68.868 -0.155 0.000 1.416 559 T HN 0.317 nan 8.240 nan 0.000 0.480 560 L N 2.800 123.982 121.223 -0.067 0.000 2.607 560 L HA 0.309 4.649 4.340 0.000 0.000 0.228 560 L C 1.047 177.893 176.870 -0.040 0.000 1.123 560 L CA 0.680 55.491 54.840 -0.049 0.000 0.890 560 L CB -0.676 41.361 42.059 -0.036 0.000 1.103 560 L HN 0.708 nan 8.230 nan 0.000 0.468 561 Q N 2.252 122.027 119.800 -0.042 0.000 2.490 561 Q HA 0.155 4.495 4.340 0.000 0.000 0.226 561 Q C -1.130 174.844 176.000 -0.042 0.000 1.132 561 Q CA -1.514 54.277 55.803 -0.020 0.000 0.928 561 Q CB 0.977 29.709 28.738 -0.010 0.000 1.299 561 Q HN 0.099 nan 8.270 nan 0.000 0.528 562 P HA -0.195 nan 4.420 nan 0.000 0.220 562 P C 0.036 177.110 177.300 -0.378 0.000 1.144 562 P CA 1.426 64.392 63.100 -0.224 0.000 0.800 562 P CB 0.311 31.843 31.700 -0.280 0.000 0.772 563 H N -1.398 117.635 119.070 -0.063 0.000 2.542 563 H HA 0.241 4.797 4.556 0.000 0.000 0.283 563 H C 0.600 175.907 175.328 -0.034 0.000 1.059 563 H CA -0.755 55.260 56.048 -0.054 0.000 1.162 563 H CB -0.317 29.410 29.762 -0.058 0.000 1.539 563 H HN 0.046 nan 8.280 nan 0.000 0.543 564 L N 1.523 122.761 121.223 0.026 0.000 2.453 564 L HA 0.217 4.557 4.340 0.000 0.000 0.272 564 L C -0.132 176.743 176.870 0.008 0.000 1.182 564 L CA 0.174 55.021 54.840 0.013 0.000 0.858 564 L CB 0.724 42.774 42.059 -0.015 0.000 1.120 564 L HN -0.069 nan 8.230 nan 0.000 0.474 565 S N 5.937 121.646 115.700 0.016 0.000 2.532 565 S HA 0.510 4.980 4.470 0.000 0.000 0.318 565 S C -0.457 174.150 174.600 0.012 0.000 1.083 565 S CA -0.707 57.504 58.200 0.018 0.000 1.131 565 S CB 0.269 63.484 63.200 0.026 0.000 0.973 565 S HN 0.488 nan 8.310 nan 0.000 0.468 566 L N 3.585 124.813 121.223 0.008 0.000 2.593 566 L HA 0.141 4.481 4.340 0.000 0.000 0.287 566 L C 0.692 177.572 176.870 0.016 0.000 1.243 566 L CA 1.065 55.911 54.840 0.009 0.000 0.890 566 L CB -0.123 41.942 42.059 0.009 0.000 1.134 566 L HN 0.523 nan 8.230 nan 0.000 0.502 567 D N 0.000 120.411 120.400 0.018 0.000 6.856 567 D HA 0.000 4.640 4.640 0.000 0.000 0.175 567 D CA 0.000 54.012 54.000 0.020 0.000 0.868 567 D CB 0.000 40.811 40.800 0.018 0.000 0.688 567 D HN 0.000 nan 8.370 nan 0.000 0.683