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 1jwm_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLWQ LKFEcHFFNG TERVRLLERC IYNQEESVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ RRAAVDTYcR HNYGVGESFT VQRRVEPKVT DATA SEQUENCE VYPSKTQXXX HHNLLVcSVS GFYPGSIEVR WFRNGQEEKA GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSV TSPLTVEWRA 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.903 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 D N 0.805 121.207 120.400 0.003 0.000 2.412 2 D HA 0.490 5.129 4.640 -0.002 0.000 0.224 2 D C 1.192 177.492 176.300 -0.001 0.000 1.093 2 D CA 0.299 54.301 54.000 0.004 0.000 0.850 2 D CB 1.208 42.011 40.800 0.005 0.000 1.046 2 D HN 0.487 nan 8.370 nan 0.000 0.507 3 T N 0.190 114.744 114.554 0.001 0.000 3.040 3 T HA 0.232 4.581 4.350 -0.002 0.000 0.266 3 T C 0.792 175.488 174.700 -0.006 0.000 1.005 3 T CA -0.470 61.627 62.100 -0.005 0.000 0.906 3 T CB 0.232 69.098 68.868 -0.002 0.000 1.082 3 T HN 0.129 nan 8.240 nan 0.000 0.531 4 R N 3.451 123.955 120.500 0.007 0.000 2.583 4 R HA 0.276 4.615 4.340 -0.002 0.000 0.274 4 R C -2.189 174.100 176.300 -0.018 0.000 0.998 4 R CA -0.983 55.129 56.100 0.020 0.000 1.081 4 R CB -0.321 30.008 30.300 0.047 0.000 0.940 4 R HN 0.333 nan 8.270 nan 0.000 0.413 5 P HA 0.049 nan 4.420 nan 0.000 0.269 5 P C -0.776 176.317 177.300 -0.344 0.000 1.215 5 P CA 0.013 62.987 63.100 -0.209 0.000 0.780 5 P CB 0.788 32.356 31.700 -0.220 0.000 0.898 6 R N 1.406 121.607 120.500 -0.499 0.000 2.732 6 R HA 0.620 4.959 4.340 -0.002 0.000 0.278 6 R C -0.568 175.263 176.300 -0.782 0.000 0.976 6 R CA -0.616 55.243 56.100 -0.401 0.000 0.963 6 R CB 0.699 30.890 30.300 -0.180 0.000 1.150 6 R HN 0.454 nan 8.270 nan 0.000 0.478 7 F N 1.437 121.406 119.950 0.032 0.000 2.579 7 F HA 0.349 4.875 4.527 -0.002 0.000 0.325 7 F C -0.243 175.609 175.800 0.088 0.000 1.162 7 F CA -0.897 57.136 58.000 0.055 0.000 0.946 7 F CB 1.423 40.520 39.000 0.162 0.000 1.211 7 F HN 0.140 nan 8.300 nan 0.000 0.447 8 L N 4.020 125.329 121.223 0.143 0.000 2.334 8 L HA 0.628 4.967 4.340 -0.002 0.000 0.270 8 L C -1.533 175.548 176.870 0.351 0.000 1.018 8 L CA -0.881 54.062 54.840 0.172 0.000 0.811 8 L CB 2.114 44.189 42.059 0.027 0.000 1.271 8 L HN 0.747 nan 8.230 nan 0.000 0.443 9 W N 5.291 126.673 121.300 0.136 0.000 3.132 9 W HA 0.443 5.102 4.660 -0.002 0.000 0.337 9 W C -1.833 174.748 176.519 0.104 0.000 1.082 9 W CA -0.495 56.950 57.345 0.166 0.000 1.242 9 W CB 1.774 31.342 29.460 0.179 0.000 1.354 9 W HN 0.577 nan 8.180 nan 0.000 0.461 10 Q N 3.811 123.247 119.800 -0.607 0.000 2.387 10 Q HA 0.637 4.976 4.340 -0.002 0.000 0.273 10 Q C -1.656 173.880 176.000 -0.774 0.000 1.089 10 Q CA -1.164 54.342 55.803 -0.495 0.000 0.824 10 Q CB 3.442 32.015 28.738 -0.275 0.000 1.367 10 Q HN 0.417 nan 8.270 nan 0.000 0.443 11 L N 1.611 122.577 121.223 -0.428 0.000 2.470 11 L HA 0.486 4.825 4.340 -0.002 0.000 0.268 11 L C -1.885 174.819 176.870 -0.277 0.000 0.964 11 L CA -0.144 54.461 54.840 -0.392 0.000 0.839 11 L CB 1.761 43.704 42.059 -0.194 0.000 1.276 11 L HN 0.460 nan 8.230 nan 0.000 0.403 12 K N 5.425 125.603 120.400 -0.369 0.000 2.471 12 K HA 0.529 4.848 4.320 -0.002 0.000 0.252 12 K C -1.642 174.746 176.600 -0.353 0.000 0.938 12 K CA -0.343 55.809 56.287 -0.225 0.000 0.796 12 K CB 1.966 34.397 32.500 -0.115 0.000 1.161 12 K HN 0.335 nan 8.250 nan 0.000 0.425 13 F N 2.037 122.005 119.950 0.032 0.000 2.361 13 F HA 0.236 4.762 4.527 -0.002 0.000 0.364 13 F C 0.285 176.136 175.800 0.085 0.000 1.117 13 F CA -0.623 57.399 58.000 0.037 0.000 1.071 13 F CB 1.348 40.340 39.000 -0.014 0.000 1.188 13 F HN 0.312 nan 8.300 nan 0.000 0.464 14 E N 3.063 123.363 120.200 0.167 0.000 2.092 14 E HA 0.315 4.664 4.350 -0.002 0.000 0.271 14 E C -1.122 175.442 176.600 -0.059 0.000 0.919 14 E CA -0.542 55.867 56.400 0.016 0.000 0.760 14 E CB 1.144 30.824 29.700 -0.034 0.000 1.106 14 E HN 0.489 nan 8.360 nan 0.000 0.408 15 c N 4.353 122.883 118.600 -0.116 0.000 2.246 15 c HA 0.240 4.809 4.570 -0.002 0.000 0.329 15 c C 0.083 173.792 174.090 -0.635 0.000 1.221 15 c CA -0.694 55.464 56.329 -0.285 0.000 1.697 15 c CB -0.836 41.572 42.510 -0.171 0.000 2.312 15 c HN 0.645 nan 8.230 nan 0.000 0.509 16 H N 2.694 121.502 119.070 -0.436 0.000 2.488 16 H HA 0.396 4.951 4.556 -0.002 0.000 0.322 16 H C -0.852 174.077 175.328 -0.665 0.000 1.078 16 H CA 0.014 55.818 56.048 -0.407 0.000 1.260 16 H CB 0.999 30.705 29.762 -0.094 0.000 1.425 16 H HN 0.516 nan 8.280 nan 0.000 0.471 17 F N 3.414 123.212 119.950 -0.253 0.000 2.449 17 F HA 0.303 4.829 4.527 -0.002 0.000 0.342 17 F C -0.494 175.020 175.800 -0.477 0.000 1.127 17 F CA -0.771 57.085 58.000 -0.241 0.000 0.975 17 F CB 0.853 39.755 39.000 -0.164 0.000 1.146 17 F HN 0.300 nan 8.300 nan 0.000 0.444 18 F N 2.530 122.574 119.950 0.157 0.000 2.444 18 F HA 0.364 4.890 4.527 -0.001 0.000 0.342 18 F C 0.478 176.314 175.800 0.061 0.000 1.121 18 F CA -1.413 56.642 58.000 0.092 0.000 0.997 18 F CB 1.166 40.195 39.000 0.049 0.000 1.130 18 F HN 0.590 nan 8.300 nan 0.000 0.454 19 N N 2.868 121.673 118.700 0.174 0.000 2.610 19 N HA -0.172 4.567 4.740 -0.002 0.000 0.271 19 N C 0.472 176.014 175.510 0.055 0.000 1.146 19 N CA 1.109 54.221 53.050 0.103 0.000 0.711 19 N CB -0.618 37.930 38.487 0.102 0.000 0.883 19 N HN 1.243 nan 8.380 nan 0.000 0.548 20 G N 1.680 110.497 108.800 0.028 0.000 2.596 20 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.295 20 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.295 20 G C 0.640 175.382 174.900 -0.264 0.000 1.240 20 G CA 1.216 46.281 45.100 -0.058 0.000 0.985 20 G HN 1.201 nan 8.290 nan 0.000 0.555 21 T N 0.357 114.688 114.554 -0.372 0.000 3.244 21 T HA 0.349 4.698 4.350 -0.002 0.000 0.254 21 T C 1.391 176.055 174.700 -0.061 0.000 1.024 21 T CA 1.310 63.193 62.100 -0.362 0.000 0.920 21 T CB -0.270 68.323 68.868 -0.458 0.000 1.042 21 T HN 0.550 nan 8.240 nan 0.000 0.572 22 E N 1.303 121.502 120.200 -0.002 0.000 1.977 22 E HA 0.018 4.367 4.350 -0.002 0.000 0.201 22 E C 1.013 177.660 176.600 0.078 0.000 0.976 22 E CA 0.308 56.732 56.400 0.040 0.000 0.868 22 E CB 0.094 29.825 29.700 0.051 0.000 0.816 22 E HN 0.261 nan 8.360 nan 0.000 0.522 23 R N 0.651 121.222 120.500 0.119 0.000 2.438 23 R HA 0.225 4.564 4.340 -0.002 0.000 0.287 23 R C -1.395 175.040 176.300 0.225 0.000 1.077 23 R CA -0.124 56.053 56.100 0.127 0.000 1.034 23 R CB 0.815 31.161 30.300 0.076 0.000 0.993 23 R HN 0.129 nan 8.270 nan 0.000 0.459 24 V N 4.968 124.973 119.914 0.151 0.000 2.760 24 V HA 0.468 4.587 4.120 -0.002 0.000 0.309 24 V C -0.558 175.593 176.094 0.095 0.000 1.077 24 V CA -0.866 61.502 62.300 0.114 0.000 0.910 24 V CB 2.045 33.894 31.823 0.042 0.000 1.008 24 V HN 0.755 nan 8.190 nan 0.000 0.424 25 R N 3.469 124.042 120.500 0.122 0.000 2.513 25 R HA 0.664 5.003 4.340 -0.002 0.000 0.301 25 R C -1.943 174.445 176.300 0.146 0.000 0.968 25 R CA -0.730 55.453 56.100 0.138 0.000 0.872 25 R CB 1.736 32.148 30.300 0.187 0.000 1.177 25 R HN 0.588 nan 8.270 nan 0.000 0.444 26 L N 5.577 126.892 121.223 0.154 0.000 2.272 26 L HA 0.427 4.766 4.340 -0.002 0.000 0.289 26 L C -1.599 175.417 176.870 0.243 0.000 1.032 26 L CA -0.570 54.388 54.840 0.197 0.000 0.810 26 L CB 1.358 43.544 42.059 0.213 0.000 1.205 26 L HN 0.595 nan 8.230 nan 0.000 0.422 27 L N 5.214 126.580 121.223 0.239 0.000 2.301 27 L HA 0.473 4.812 4.340 -0.002 0.000 0.278 27 L C -0.360 176.600 176.870 0.150 0.000 1.022 27 L CA 0.029 54.993 54.840 0.208 0.000 0.854 27 L CB 1.082 43.277 42.059 0.226 0.000 1.226 27 L HN 0.748 nan 8.230 nan 0.000 0.429 28 E N 5.637 125.936 120.200 0.165 0.000 2.146 28 E HA 0.469 4.818 4.350 -0.002 0.000 0.282 28 E C -0.972 175.629 176.600 0.002 0.000 0.989 28 E CA -0.596 55.799 56.400 -0.009 0.000 0.799 28 E CB 0.614 30.346 29.700 0.053 0.000 1.088 28 E HN 0.554 nan 8.360 nan 0.000 0.397 29 R N 3.156 123.566 120.500 -0.151 0.000 2.575 29 R HA 0.520 4.859 4.340 -0.002 0.000 0.293 29 R C -1.166 175.018 176.300 -0.193 0.000 0.983 29 R CA -0.824 55.226 56.100 -0.083 0.000 0.887 29 R CB 1.007 31.279 30.300 -0.046 0.000 1.184 29 R HN 0.346 nan 8.270 nan 0.000 0.445 30 C N 3.372 122.603 119.300 -0.114 0.000 2.341 30 C HA 0.643 5.102 4.460 -0.002 0.000 0.338 30 C C 0.137 174.953 174.990 -0.291 0.000 1.257 30 C CA -0.494 58.347 59.018 -0.294 0.000 1.883 30 C CB -0.014 27.764 27.740 0.064 0.000 2.334 30 C HN 0.731 nan 8.230 nan 0.000 0.524 31 I N 2.846 123.086 120.570 -0.550 0.000 2.478 31 I HA 0.214 4.383 4.170 -0.002 0.000 0.287 31 I C 0.019 176.064 176.117 -0.119 0.000 1.042 31 I CA -0.441 60.713 61.300 -0.243 0.000 1.067 31 I CB 1.346 39.220 38.000 -0.209 0.000 1.233 31 I HN 0.674 nan 8.210 nan 0.000 0.431 32 Y N 6.717 127.038 120.300 0.034 0.000 2.174 32 Y HA 0.034 4.583 4.550 -0.002 0.000 0.273 32 Y C 1.493 177.487 175.900 0.156 0.000 1.087 32 Y CA 1.584 59.821 58.100 0.229 0.000 1.078 32 Y CB 0.043 38.653 38.460 0.249 0.000 1.010 32 Y HN 0.529 nan 8.280 nan 0.000 0.478 33 N N -0.630 117.875 118.700 -0.326 0.000 2.523 33 N HA -0.002 4.737 4.740 -0.002 0.000 0.209 33 N C 0.805 176.221 175.510 -0.157 0.000 1.039 33 N CA 0.960 53.779 53.050 -0.386 0.000 1.002 33 N CB -0.081 38.111 38.487 -0.491 0.000 1.270 33 N HN 0.432 nan 8.380 nan 0.000 0.481 34 Q N 0.257 119.996 119.800 -0.103 0.000 2.055 34 Q HA 0.225 4.564 4.340 -0.002 0.000 0.226 34 Q C -1.131 174.854 176.000 -0.025 0.000 0.805 34 Q CA 0.041 55.808 55.803 -0.060 0.000 1.072 34 Q CB 0.815 29.518 28.738 -0.057 0.000 1.219 34 Q HN 0.195 nan 8.270 nan 0.000 0.451 35 E N 1.046 121.248 120.200 0.003 0.000 2.210 35 E HA 0.176 4.525 4.350 -0.002 0.000 0.266 35 E C -1.414 175.220 176.600 0.058 0.000 0.883 35 E CA -0.415 56.011 56.400 0.043 0.000 0.761 35 E CB 1.929 31.680 29.700 0.085 0.000 1.156 35 E HN 0.161 nan 8.360 nan 0.000 0.412 36 E N 1.984 122.206 120.200 0.037 0.000 2.223 36 E HA 0.052 4.401 4.350 -0.002 0.000 0.282 36 E C 0.282 176.927 176.600 0.076 0.000 1.046 36 E CA 0.050 56.469 56.400 0.032 0.000 0.857 36 E CB 0.703 30.415 29.700 0.021 0.000 1.055 36 E HN 0.587 nan 8.360 nan 0.000 0.409 37 S N 3.156 118.920 115.700 0.107 0.000 2.452 37 S HA 0.102 4.571 4.470 -0.002 0.000 0.225 37 S C 0.615 175.293 174.600 0.130 0.000 1.057 37 S CA 0.027 58.307 58.200 0.132 0.000 0.949 37 S CB 0.342 63.654 63.200 0.187 0.000 0.836 37 S HN 0.277 nan 8.310 nan 0.000 0.518 38 V N 1.802 121.817 119.914 0.167 0.000 3.102 38 V HA 0.819 4.938 4.120 -0.002 0.000 0.312 38 V C -0.560 175.688 176.094 0.257 0.000 1.135 38 V CA -1.182 61.251 62.300 0.222 0.000 1.022 38 V CB 1.902 33.900 31.823 0.291 0.000 1.056 38 V HN 0.822 nan 8.190 nan 0.000 0.436 39 R N 1.089 121.802 120.500 0.355 0.000 2.728 39 R HA 0.730 5.069 4.340 -0.002 0.000 0.274 39 R C -2.356 174.245 176.300 0.502 0.000 1.030 39 R CA -0.717 55.595 56.100 0.353 0.000 0.876 39 R CB 1.670 32.078 30.300 0.180 0.000 1.259 39 R HN 0.644 nan 8.270 nan 0.000 0.468 40 F N 1.751 121.787 119.950 0.143 0.000 2.579 40 F HA 0.409 4.935 4.527 -0.002 0.000 0.325 40 F C -1.582 174.177 175.800 -0.068 0.000 1.162 40 F CA -0.832 57.098 58.000 -0.116 0.000 0.946 40 F CB 2.056 40.719 39.000 -0.561 0.000 1.211 40 F HN 0.642 nan 8.300 nan 0.000 0.447 41 D N 3.638 123.800 120.400 -0.397 0.000 2.392 41 D HA 0.146 4.785 4.640 -0.002 0.000 0.228 41 D C 1.041 177.019 176.300 -0.537 0.000 1.074 41 D CA 0.232 54.075 54.000 -0.261 0.000 0.838 41 D CB 1.938 42.634 40.800 -0.174 0.000 1.067 41 D HN 0.646 nan 8.370 nan 0.000 0.511 42 S N 2.893 118.458 115.700 -0.226 0.000 2.420 42 S HA -0.223 4.245 4.470 -0.002 0.000 0.237 42 S C 1.099 175.595 174.600 -0.174 0.000 1.023 42 S CA 0.976 59.100 58.200 -0.127 0.000 0.991 42 S CB 0.036 63.328 63.200 0.154 0.000 0.792 42 S HN 0.408 nan 8.310 nan 0.000 0.488 43 D N 0.731 121.041 120.400 -0.151 0.000 2.312 43 D HA 0.084 4.723 4.640 -0.002 0.000 0.211 43 D C 1.732 177.935 176.300 -0.162 0.000 0.964 43 D CA 0.494 54.417 54.000 -0.128 0.000 0.877 43 D CB -0.014 40.721 40.800 -0.108 0.000 0.924 43 D HN 0.412 nan 8.370 nan 0.000 0.515 44 V N -1.000 118.765 119.914 -0.248 0.000 3.125 44 V HA 0.218 4.337 4.120 -0.002 0.000 0.249 44 V C 1.879 177.811 176.094 -0.270 0.000 1.113 44 V CA 0.979 63.139 62.300 -0.234 0.000 1.106 44 V CB 0.350 32.032 31.823 -0.235 0.000 0.768 44 V HN 0.330 nan 8.190 nan 0.000 0.468 45 G N 1.324 109.867 108.800 -0.429 0.000 2.199 45 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.254 45 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.254 45 G C 0.107 174.810 174.900 -0.328 0.000 0.982 45 G CA 0.516 45.420 45.100 -0.327 0.000 0.632 45 G HN 0.722 nan 8.290 nan 0.000 0.529 46 E N -1.509 118.393 120.200 -0.496 0.000 2.437 46 E HA 0.612 4.961 4.350 -0.002 0.000 0.280 46 E C -0.937 175.554 176.600 -0.181 0.000 1.044 46 E CA -1.431 54.854 56.400 -0.192 0.000 0.826 46 E CB 0.628 30.334 29.700 0.010 0.000 1.358 46 E HN 0.118 nan 8.360 nan 0.000 0.459 47 Y N 0.573 121.029 120.300 0.260 0.000 2.397 47 Y HA 0.336 4.885 4.550 -0.002 0.000 0.335 47 Y C 0.408 176.391 175.900 0.139 0.000 1.213 47 Y CA 0.026 58.294 58.100 0.280 0.000 1.391 47 Y CB 0.704 39.424 38.460 0.433 0.000 1.293 47 Y HN 0.181 nan 8.280 nan 0.000 0.557 48 R N 1.482 122.160 120.500 0.296 0.000 2.574 48 R HA 0.603 4.942 4.340 -0.002 0.000 0.288 48 R C -0.937 175.463 176.300 0.167 0.000 1.004 48 R CA -1.268 54.930 56.100 0.163 0.000 0.895 48 R CB 1.764 32.110 30.300 0.077 0.000 1.191 48 R HN 0.741 nan 8.270 nan 0.000 0.444 49 A N 2.135 125.024 122.820 0.115 0.000 2.401 49 A HA 0.310 4.629 4.320 -0.002 0.000 0.259 49 A C 0.958 178.588 177.584 0.076 0.000 1.103 49 A CA -0.364 51.727 52.037 0.090 0.000 0.789 49 A CB 0.558 19.588 19.000 0.051 0.000 1.035 49 A HN 0.486 nan 8.150 nan 0.000 0.491 50 V N 1.783 121.745 119.914 0.080 0.000 3.174 50 V HA 0.087 4.206 4.120 -0.002 0.000 0.254 50 V C 1.163 177.289 176.094 0.053 0.000 1.120 50 V CA 1.825 64.163 62.300 0.064 0.000 1.114 50 V CB -0.622 31.241 31.823 0.068 0.000 0.756 50 V HN 1.092 nan 8.190 nan 0.000 0.467 51 T N -4.772 109.816 114.554 0.056 0.000 2.843 51 T HA 0.358 4.707 4.350 -0.002 0.000 0.302 51 T C 0.427 175.149 174.700 0.038 0.000 1.232 51 T CA -0.569 61.560 62.100 0.049 0.000 1.009 51 T CB 2.143 71.049 68.868 0.063 0.000 1.254 51 T HN -0.129 nan 8.240 nan 0.000 0.504 52 E N 0.395 120.612 120.200 0.028 0.000 2.160 52 E HA -0.054 4.295 4.350 -0.002 0.000 0.195 52 E C 1.902 178.504 176.600 0.004 0.000 0.991 52 E CA 0.833 57.241 56.400 0.013 0.000 0.810 52 E CB -0.369 29.337 29.700 0.010 0.000 0.742 52 E HN 0.623 nan 8.360 nan 0.000 0.466 53 L N -0.158 121.075 121.223 0.018 0.000 2.127 53 L HA -0.137 4.202 4.340 -0.002 0.000 0.211 53 L C 2.012 178.877 176.870 -0.008 0.000 1.089 53 L CA 1.352 56.195 54.840 0.004 0.000 0.757 53 L CB -0.283 41.798 42.059 0.036 0.000 0.899 53 L HN 0.169 nan 8.230 nan 0.000 0.434 54 G N -1.817 106.992 108.800 0.016 0.000 3.088 54 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.217 54 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.217 54 G C 1.533 176.406 174.900 -0.045 0.000 1.159 54 G CA -0.326 44.776 45.100 0.003 0.000 0.760 54 G HN 0.176 nan 8.290 nan 0.000 0.550 55 R N 0.692 121.170 120.500 -0.036 0.000 2.091 55 R HA -0.079 4.260 4.340 -0.002 0.000 0.238 55 R C -0.300 175.949 176.300 -0.086 0.000 1.136 55 R CA 1.552 57.628 56.100 -0.040 0.000 0.959 55 R CB -0.574 29.711 30.300 -0.025 0.000 0.856 55 R HN 0.272 nan 8.270 nan 0.000 0.437 56 P HA -0.135 nan 4.420 nan 0.000 0.216 56 P C 0.231 177.380 177.300 -0.252 0.000 1.150 56 P CA 1.360 64.365 63.100 -0.159 0.000 0.837 56 P CB -0.013 31.586 31.700 -0.169 0.000 0.786 57 D N -0.502 119.648 120.400 -0.417 0.000 2.123 57 D HA -0.072 4.567 4.640 -0.002 0.000 0.200 57 D C 2.023 177.832 176.300 -0.818 0.000 0.976 57 D CA 1.343 54.779 54.000 -0.940 0.000 0.831 57 D CB -0.750 39.254 40.800 -1.326 0.000 0.974 57 D HN 0.061 nan 8.370 nan 0.000 0.469 58 A N 1.629 124.245 122.820 -0.340 0.000 1.908 58 A HA -0.236 4.082 4.320 -0.002 0.000 0.218 58 A C 2.090 179.700 177.584 0.043 0.000 1.181 58 A CA 1.551 53.588 52.037 -0.000 0.000 0.627 58 A CB -0.528 18.533 19.000 0.101 0.000 0.818 58 A HN 0.221 nan 8.150 nan 0.000 0.445 59 E N -1.770 118.417 120.200 -0.020 0.000 2.072 59 E HA -0.171 4.178 4.350 -0.002 0.000 0.190 59 E C 1.982 178.619 176.600 0.061 0.000 0.982 59 E CA 1.311 57.730 56.400 0.031 0.000 0.803 59 E CB -0.358 29.349 29.700 0.011 0.000 0.755 59 E HN 0.768 nan 8.360 nan 0.000 0.453 60 Y N 1.079 121.277 120.300 -0.170 0.000 2.089 60 Y HA -0.232 4.317 4.550 -0.002 0.000 0.282 60 Y C 1.889 177.787 175.900 -0.003 0.000 1.139 60 Y CA 1.369 59.376 58.100 -0.155 0.000 1.123 60 Y CB -0.587 37.684 38.460 -0.316 0.000 0.980 60 Y HN 0.089 nan 8.280 nan 0.000 0.493 61 W N 0.873 121.971 121.300 -0.338 0.000 2.363 61 W HA -0.186 4.473 4.660 -0.002 0.000 0.296 61 W C 2.054 178.538 176.519 -0.059 0.000 1.212 61 W CA 1.304 58.424 57.345 -0.376 0.000 1.260 61 W CB -1.525 27.716 29.460 -0.366 0.000 1.131 61 W HN 0.202 nan 8.180 nan 0.000 0.530 62 N N 0.266 119.148 118.700 0.304 0.000 2.443 62 N HA -0.136 4.603 4.740 -0.002 0.000 0.184 62 N C 1.757 177.357 175.510 0.149 0.000 1.037 62 N CA 1.631 54.841 53.050 0.267 0.000 0.896 62 N CB -0.535 38.095 38.487 0.239 0.000 0.959 62 N HN 0.151 nan 8.380 nan 0.000 0.442 63 S N -0.721 115.040 115.700 0.102 0.000 2.562 63 S HA 0.063 4.531 4.470 -0.002 0.000 0.221 63 S C 0.528 175.166 174.600 0.064 0.000 0.975 63 S CA -0.080 58.170 58.200 0.084 0.000 0.918 63 S CB 0.070 63.336 63.200 0.109 0.000 0.772 63 S HN 0.196 nan 8.310 nan 0.000 0.531 64 Q N 0.858 120.685 119.800 0.045 0.000 2.509 64 Q HA 0.382 4.721 4.340 -0.002 0.000 0.236 64 Q C 0.027 176.056 176.000 0.048 0.000 1.073 64 Q CA -0.625 55.196 55.803 0.030 0.000 0.867 64 Q CB 1.425 30.150 28.738 -0.022 0.000 1.181 64 Q HN 0.036 nan 8.270 nan 0.000 0.526 65 K N 1.165 121.594 120.400 0.048 0.000 2.103 65 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 65 K C 1.062 177.680 176.600 0.029 0.000 1.048 65 K CA 1.404 57.718 56.287 0.045 0.000 0.930 65 K CB 0.117 32.641 32.500 0.040 0.000 0.716 65 K HN 0.531 nan 8.250 nan 0.000 0.444 66 D N 0.272 120.683 120.400 0.019 0.000 2.106 66 D HA -0.199 4.440 4.640 -0.002 0.000 0.191 66 D C 1.868 178.162 176.300 -0.010 0.000 0.997 66 D CA 1.221 55.224 54.000 0.005 0.000 0.834 66 D CB -0.320 40.481 40.800 0.003 0.000 0.956 66 D HN 0.081 nan 8.370 nan 0.000 0.448 67 L N 0.821 122.037 121.223 -0.012 0.000 1.971 67 L HA -0.191 4.148 4.340 -0.002 0.000 0.215 67 L C 2.225 179.070 176.870 -0.041 0.000 1.072 67 L CA 1.557 56.374 54.840 -0.039 0.000 0.758 67 L CB -0.962 41.078 42.059 -0.031 0.000 0.889 67 L HN -0.049 nan 8.230 nan 0.000 0.433 68 L N 0.082 121.317 121.223 0.020 0.000 2.081 68 L HA -0.241 4.098 4.340 -0.002 0.000 0.212 68 L C 2.670 179.550 176.870 0.017 0.000 1.080 68 L CA 2.050 56.916 54.840 0.043 0.000 0.754 68 L CB -0.980 41.145 42.059 0.110 0.000 0.893 68 L HN 0.587 nan 8.230 nan 0.000 0.433 69 E N -1.462 118.744 120.200 0.009 0.000 2.072 69 E HA -0.250 4.099 4.350 -0.002 0.000 0.191 69 E C 2.115 178.703 176.600 -0.021 0.000 0.985 69 E CA 0.807 57.211 56.400 0.007 0.000 0.801 69 E CB -0.035 29.669 29.700 0.007 0.000 0.750 69 E HN 0.428 nan 8.360 nan 0.000 0.452 70 Q N 0.746 120.515 119.800 -0.053 0.000 2.079 70 Q HA -0.179 4.160 4.340 -0.002 0.000 0.200 70 Q C 2.105 178.027 176.000 -0.130 0.000 0.974 70 Q CA 1.318 57.073 55.803 -0.081 0.000 0.840 70 Q CB -0.047 28.634 28.738 -0.096 0.000 0.898 70 Q HN 0.048 nan 8.270 nan 0.000 0.430 71 R N 0.357 120.728 120.500 -0.215 0.000 2.070 71 R HA -0.015 4.324 4.340 -0.002 0.000 0.233 71 R C 2.416 178.608 176.300 -0.179 0.000 1.137 71 R CA 1.709 57.566 56.100 -0.406 0.000 0.945 71 R CB -0.351 29.383 30.300 -0.943 0.000 0.845 71 R HN 0.228 nan 8.270 nan 0.000 0.430 72 R N -0.647 119.857 120.500 0.006 0.000 2.127 72 R HA -0.073 4.266 4.340 -0.002 0.000 0.238 72 R C 1.792 178.137 176.300 0.075 0.000 1.134 72 R CA 1.510 57.692 56.100 0.137 0.000 0.975 72 R CB -0.257 30.116 30.300 0.123 0.000 0.865 72 R HN 0.218 nan 8.270 nan 0.000 0.447 73 A N 0.143 122.980 122.820 0.028 0.000 2.251 73 A HA 0.249 4.568 4.320 -0.002 0.000 0.209 73 A C 2.008 179.618 177.584 0.044 0.000 1.187 73 A CA 0.659 52.716 52.037 0.033 0.000 0.823 73 A CB -0.061 18.949 19.000 0.016 0.000 0.846 73 A HN 0.324 nan 8.150 nan 0.000 0.486 74 A N 0.306 123.141 122.820 0.025 0.000 2.067 74 A HA 0.014 4.333 4.320 -0.002 0.000 0.219 74 A C 2.134 179.814 177.584 0.160 0.000 1.158 74 A CA 1.641 53.713 52.037 0.059 0.000 0.661 74 A CB -1.033 17.924 19.000 -0.072 0.000 0.801 74 A HN 1.045 nan 8.150 nan 0.000 0.452 75 V N -2.043 117.950 119.914 0.132 0.000 2.568 75 V HA -0.226 3.893 4.120 -0.002 0.000 0.253 75 V C 1.550 177.735 176.094 0.152 0.000 1.072 75 V CA 2.341 64.726 62.300 0.141 0.000 1.084 75 V CB -0.689 31.199 31.823 0.108 0.000 0.676 75 V HN 0.413 nan 8.190 nan 0.000 0.469 76 D N 0.998 121.476 120.400 0.131 0.000 2.527 76 D HA -0.016 4.623 4.640 -0.002 0.000 0.249 76 D C 2.550 178.937 176.300 0.145 0.000 1.029 76 D CA 2.196 56.271 54.000 0.124 0.000 0.951 76 D CB -0.732 40.119 40.800 0.084 0.000 1.093 76 D HN 0.636 nan 8.370 nan 0.000 0.464 77 T N -1.399 113.224 114.554 0.116 0.000 2.803 77 T HA -0.208 4.140 4.350 -0.002 0.000 0.269 77 T C 1.926 176.736 174.700 0.183 0.000 1.052 77 T CA 1.075 63.234 62.100 0.097 0.000 1.136 77 T CB -0.375 68.519 68.868 0.043 0.000 0.864 77 T HN 0.159 nan 8.240 nan 0.000 0.467 78 Y N 0.199 120.544 120.300 0.075 0.000 2.347 78 Y HA 0.216 4.765 4.550 -0.002 0.000 0.274 78 Y C 2.749 178.754 175.900 0.175 0.000 1.124 78 Y CA -0.018 58.138 58.100 0.094 0.000 1.208 78 Y CB -0.472 37.992 38.460 0.007 0.000 1.142 78 Y HN 0.217 nan 8.280 nan 0.000 0.506 79 c N 1.721 120.479 118.600 0.262 0.000 2.386 79 c HA -0.191 4.378 4.570 -0.002 0.000 0.279 79 c C 2.702 177.026 174.090 0.391 0.000 1.208 79 c CA 1.828 58.302 56.329 0.241 0.000 1.747 79 c CB -1.307 41.314 42.510 0.185 0.000 2.046 79 c HN 0.562 nan 8.230 nan 0.000 0.453 80 R N -0.537 120.158 120.500 0.326 0.000 2.081 80 R HA -0.153 4.186 4.340 -0.002 0.000 0.235 80 R C 2.152 178.559 176.300 0.178 0.000 1.131 80 R CA 1.878 58.131 56.100 0.255 0.000 0.960 80 R CB -0.673 29.729 30.300 0.171 0.000 0.856 80 R HN 0.703 nan 8.270 nan 0.000 0.436 81 H N 1.376 120.497 119.070 0.085 0.000 2.267 81 H HA -0.096 4.459 4.556 -0.002 0.000 0.297 81 H C 1.748 177.078 175.328 0.004 0.000 1.080 81 H CA 2.043 58.113 56.048 0.037 0.000 1.278 81 H CB -0.219 29.557 29.762 0.023 0.000 1.365 81 H HN 0.090 nan 8.280 nan 0.000 0.489 82 N N -0.414 118.185 118.700 -0.169 0.000 2.205 82 N HA -0.199 4.540 4.740 -0.002 0.000 0.186 82 N C 1.810 177.200 175.510 -0.200 0.000 1.015 82 N CA 1.317 54.218 53.050 -0.248 0.000 0.862 82 N CB -0.729 37.615 38.487 -0.238 0.000 0.986 82 N HN 0.488 nan 8.380 nan 0.000 0.429 83 Y N 1.266 121.415 120.300 -0.252 0.000 2.128 83 Y HA -0.144 4.405 4.550 -0.001 0.000 0.284 83 Y C 2.371 178.050 175.900 -0.368 0.000 1.154 83 Y CA 2.064 59.910 58.100 -0.424 0.000 1.149 83 Y CB -0.670 37.360 38.460 -0.717 0.000 0.976 83 Y HN 0.036 nan 8.280 nan 0.000 0.505 84 G N -0.973 107.771 108.800 -0.094 0.000 2.448 84 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.218 84 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.218 84 G C 1.693 176.434 174.900 -0.266 0.000 1.135 84 G CA 0.972 45.984 45.100 -0.148 0.000 0.784 84 G HN 0.371 nan 8.290 nan 0.000 0.543 85 V N 0.929 120.644 119.914 -0.332 0.000 2.332 85 V HA -0.042 4.077 4.120 -0.002 0.000 0.248 85 V C 2.456 178.375 176.094 -0.291 0.000 1.055 85 V CA 2.059 64.185 62.300 -0.290 0.000 1.038 85 V CB -0.394 31.246 31.823 -0.305 0.000 0.651 85 V HN 0.454 nan 8.190 nan 0.000 0.450 86 G N -1.355 107.141 108.800 -0.505 0.000 3.993 86 G HA2 0.141 4.100 3.960 -0.002 0.000 0.294 86 G HA3 0.141 4.100 3.960 -0.002 0.000 0.294 86 G C 0.946 175.163 174.900 -1.138 0.000 1.043 86 G CA 0.363 44.799 45.100 -1.107 0.000 0.839 86 G HN 0.503 nan 8.290 nan 0.000 0.516 87 E N 1.080 120.837 120.200 -0.738 0.000 2.160 87 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 87 E C 2.499 178.808 176.600 -0.485 0.000 0.991 87 E CA 1.723 57.733 56.400 -0.649 0.000 0.810 87 E CB 0.067 29.476 29.700 -0.487 0.000 0.742 87 E HN 0.456 nan 8.360 nan 0.000 0.466 88 S N 0.284 115.727 115.700 -0.429 0.000 2.368 88 S HA -0.162 4.307 4.470 -0.002 0.000 0.224 88 S C 1.635 176.143 174.600 -0.154 0.000 1.029 88 S CA 1.053 59.125 58.200 -0.213 0.000 0.988 88 S CB -0.678 62.481 63.200 -0.070 0.000 0.838 88 S HN 0.506 nan 8.310 nan 0.000 0.462 89 F N 1.880 121.728 119.950 -0.170 0.000 2.664 89 F HA 0.494 5.020 4.527 -0.001 0.000 0.303 89 F C 1.609 177.256 175.800 -0.255 0.000 1.092 89 F CA 0.063 57.931 58.000 -0.221 0.000 1.305 89 F CB -0.485 38.349 39.000 -0.276 0.000 1.054 89 F HN 0.358 nan 8.300 nan 0.000 0.565 90 T N -3.595 110.766 114.554 -0.321 0.000 3.361 90 T HA 0.123 4.472 4.350 -0.002 0.000 0.241 90 T C 1.558 176.272 174.700 0.024 0.000 0.998 90 T CA 0.845 62.898 62.100 -0.078 0.000 1.215 90 T CB -0.762 68.020 68.868 -0.144 0.000 1.196 90 T HN -0.030 nan 8.240 nan 0.000 0.376 91 V N 2.297 122.100 119.914 -0.185 0.000 2.295 91 V HA -0.123 3.996 4.120 -0.002 0.000 0.246 91 V C 2.757 178.831 176.094 -0.034 0.000 1.049 91 V CA 2.205 64.423 62.300 -0.137 0.000 1.024 91 V CB -0.861 30.769 31.823 -0.321 0.000 0.648 91 V HN 0.506 nan 8.190 nan 0.000 0.447 92 Q N -0.690 119.068 119.800 -0.070 0.000 2.424 92 Q HA 0.038 4.377 4.340 -0.002 0.000 0.204 92 Q C 1.255 177.288 176.000 0.054 0.000 0.933 92 Q CA -0.069 55.727 55.803 -0.012 0.000 0.929 92 Q CB 0.038 28.749 28.738 -0.044 0.000 1.037 92 Q HN 0.562 nan 8.270 nan 0.000 0.511 93 R N 1.356 121.905 120.500 0.083 0.000 2.583 93 R HA 0.035 4.374 4.340 -0.002 0.000 0.274 93 R C -0.822 175.634 176.300 0.260 0.000 0.998 93 R CA 0.687 56.861 56.100 0.122 0.000 1.081 93 R CB 0.431 30.752 30.300 0.036 0.000 0.940 93 R HN -0.036 nan 8.270 nan 0.000 0.413 94 R N 2.770 123.398 120.500 0.213 0.000 2.548 94 R HA 0.428 4.767 4.340 -0.002 0.000 0.280 94 R C -1.697 174.740 176.300 0.229 0.000 1.061 94 R CA -0.769 55.494 56.100 0.272 0.000 0.915 94 R CB 2.653 33.070 30.300 0.195 0.000 1.210 94 R HN 0.403 nan 8.270 nan 0.000 0.442 95 V N 2.095 122.182 119.914 0.288 0.000 2.569 95 V HA 0.234 4.353 4.120 -0.002 0.000 0.301 95 V C -0.313 175.846 176.094 0.109 0.000 1.044 95 V CA -0.849 61.564 62.300 0.188 0.000 0.874 95 V CB 1.785 33.735 31.823 0.211 0.000 1.002 95 V HN 0.724 nan 8.190 nan 0.000 0.424 96 E N 6.788 127.012 120.200 0.040 0.000 2.384 96 E HA 0.204 4.553 4.350 -0.002 0.000 0.266 96 E C -2.197 174.370 176.600 -0.056 0.000 1.012 96 E CA -1.363 55.002 56.400 -0.059 0.000 0.901 96 E CB 1.119 30.812 29.700 -0.013 0.000 0.967 96 E HN 0.438 nan 8.360 nan 0.000 0.435 97 P HA 0.058 nan 4.420 nan 0.000 0.275 97 P C -1.213 176.082 177.300 -0.008 0.000 1.228 97 P CA -0.087 62.990 63.100 -0.038 0.000 0.786 97 P CB 0.684 32.229 31.700 -0.260 0.000 0.927 98 K N 2.415 122.850 120.400 0.058 0.000 2.263 98 K HA 0.336 4.655 4.320 -0.002 0.000 0.282 98 K C -0.914 175.712 176.600 0.044 0.000 1.089 98 K CA -0.572 55.746 56.287 0.051 0.000 0.907 98 K CB 0.171 32.716 32.500 0.075 0.000 1.148 98 K HN 0.191 nan 8.250 nan 0.000 0.470 99 V N 3.193 123.117 119.914 0.016 0.000 2.472 99 V HA 0.435 4.554 4.120 -0.002 0.000 0.290 99 V C 0.055 176.183 176.094 0.055 0.000 1.037 99 V CA -0.680 61.627 62.300 0.011 0.000 0.908 99 V CB 1.500 33.299 31.823 -0.040 0.000 0.985 99 V HN 0.844 nan 8.190 nan 0.000 0.454 100 T N 3.476 118.088 114.554 0.096 0.000 2.923 100 T HA 0.660 5.009 4.350 -0.002 0.000 0.311 100 T C -1.579 173.254 174.700 0.222 0.000 1.183 100 T CA -0.290 61.913 62.100 0.172 0.000 1.020 100 T CB 1.780 70.775 68.868 0.211 0.000 1.165 100 T HN 0.389 nan 8.240 nan 0.000 0.482 101 V N 5.967 126.049 119.914 0.280 0.000 2.540 101 V HA 0.820 4.939 4.120 -0.002 0.000 0.302 101 V C -1.272 175.068 176.094 0.410 0.000 1.035 101 V CA -0.578 61.887 62.300 0.275 0.000 0.873 101 V CB 1.210 33.229 31.823 0.327 0.000 0.992 101 V HN 0.930 nan 8.190 nan 0.000 0.428 102 Y N 3.983 124.365 120.300 0.136 0.000 2.624 102 Y HA 0.770 5.320 4.550 -0.001 0.000 0.334 102 Y C -3.169 172.646 175.900 -0.141 0.000 1.155 102 Y CA -2.965 55.182 58.100 0.078 0.000 1.046 102 Y CB 1.563 40.095 38.460 0.120 0.000 1.316 102 Y HN 0.422 nan 8.280 nan 0.000 0.457 103 P HA 0.129 nan 4.420 nan 0.000 0.276 103 P C -0.116 177.167 177.300 -0.029 0.000 1.230 103 P CA -0.008 62.941 63.100 -0.252 0.000 0.776 103 P CB 1.660 33.244 31.700 -0.193 0.000 0.888 104 S N 2.794 118.426 115.700 -0.114 0.000 2.589 104 S HA 0.124 4.593 4.470 -0.002 0.000 0.265 104 S C 0.456 175.081 174.600 0.042 0.000 1.342 104 S CA -0.273 57.921 58.200 -0.011 0.000 1.005 104 S CB 0.123 63.285 63.200 -0.062 0.000 0.909 104 S HN 0.265 nan 8.310 nan 0.000 0.555 105 K N 1.514 121.955 120.400 0.069 0.000 3.041 105 K HA 0.331 4.650 4.320 -0.002 0.000 0.243 105 K C 0.244 176.857 176.600 0.021 0.000 1.167 105 K CA -0.084 56.234 56.287 0.052 0.000 1.235 105 K CB -0.180 32.356 32.500 0.061 0.000 1.205 105 K HN 0.675 nan 8.250 nan 0.000 0.448 106 T N -1.523 113.032 114.554 0.002 0.000 3.095 106 T HA 0.146 4.495 4.350 -0.002 0.000 0.131 106 T C -0.720 173.964 174.700 -0.026 0.000 0.848 106 T CA -0.650 61.442 62.100 -0.014 0.000 0.773 106 T CB 0.125 68.983 68.868 -0.016 0.000 1.791 106 T HN 0.172 nan 8.240 nan 0.000 0.311 112 H N 0.518 119.549 119.070 -0.066 0.000 2.616 112 H HA 0.371 4.925 4.556 -0.002 0.000 0.353 112 H C -0.214 175.144 175.328 0.050 0.000 1.170 112 H CA -0.569 55.441 56.048 -0.062 0.000 1.212 112 H CB 1.153 30.790 29.762 -0.209 0.000 1.653 112 H HN 0.360 nan 8.280 nan 0.000 0.537 113 N N 1.843 120.552 118.700 0.016 0.000 2.442 113 N HA 0.218 4.957 4.740 -0.002 0.000 0.274 113 N C -1.171 174.213 175.510 -0.210 0.000 1.002 113 N CA -0.402 52.601 53.050 -0.078 0.000 0.910 113 N CB 1.150 39.569 38.487 -0.112 0.000 1.244 113 N HN 0.367 nan 8.380 nan 0.000 0.492 114 L N 5.741 126.853 121.223 -0.185 0.000 2.312 114 L HA 0.334 4.673 4.340 -0.002 0.000 0.287 114 L C -0.377 176.274 176.870 -0.364 0.000 1.091 114 L CA -0.415 54.276 54.840 -0.248 0.000 0.846 114 L CB 0.293 42.263 42.059 -0.147 0.000 1.219 114 L HN 0.501 nan 8.230 nan 0.000 0.439 115 L N 4.864 125.768 121.223 -0.533 0.000 2.417 115 L HA 0.356 4.695 4.340 -0.002 0.000 0.268 115 L C -0.305 176.360 176.870 -0.340 0.000 1.158 115 L CA -0.457 54.022 54.840 -0.603 0.000 0.819 115 L CB 1.629 43.148 42.059 -0.900 0.000 1.112 115 L HN 0.273 nan 8.230 nan 0.000 0.458 116 V N 1.794 121.519 119.914 -0.315 0.000 2.531 116 V HA 0.224 4.343 4.120 -0.002 0.000 0.301 116 V C -0.569 175.432 176.094 -0.154 0.000 1.034 116 V CA -0.620 61.511 62.300 -0.282 0.000 0.865 116 V CB 1.849 33.259 31.823 -0.690 0.000 0.995 116 V HN 0.859 nan 8.190 nan 0.000 0.424 117 c N 4.718 123.345 118.600 0.045 0.000 2.251 117 c HA 0.669 5.238 4.570 -0.002 0.000 0.323 117 c C 0.631 174.690 174.090 -0.052 0.000 1.241 117 c CA -0.255 56.041 56.329 -0.055 0.000 1.601 117 c CB 0.200 42.525 42.510 -0.307 0.000 2.251 117 c HN 0.925 nan 8.230 nan 0.000 0.488 118 S N 4.817 120.523 115.700 0.011 0.000 2.422 118 S HA 0.660 5.129 4.470 -0.002 0.000 0.308 118 S C -0.709 173.933 174.600 0.071 0.000 1.097 118 S CA -0.406 57.849 58.200 0.090 0.000 1.099 118 S CB 0.556 63.901 63.200 0.241 0.000 0.976 118 S HN 0.693 nan 8.310 nan 0.000 0.471 119 V N 5.834 125.783 119.914 0.058 0.000 2.350 119 V HA 0.595 4.714 4.120 -0.002 0.000 0.285 119 V C 0.077 176.307 176.094 0.227 0.000 1.014 119 V CA -0.560 61.758 62.300 0.029 0.000 0.831 119 V CB 0.885 32.607 31.823 -0.169 0.000 1.000 119 V HN 0.956 nan 8.190 nan 0.000 0.433 120 S N 2.459 118.312 115.700 0.255 0.000 2.634 120 S HA 0.817 5.286 4.470 -0.002 0.000 0.296 120 S C 0.729 175.529 174.600 0.333 0.000 1.104 120 S CA -0.080 58.317 58.200 0.329 0.000 0.920 120 S CB 1.870 65.185 63.200 0.193 0.000 1.111 120 S HN 2.086 nan 8.310 nan 0.000 0.493 121 G N 0.605 109.545 108.800 0.233 0.000 2.225 121 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.267 121 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.267 121 G C -0.236 174.794 174.900 0.216 0.000 1.024 121 G CA 0.744 45.944 45.100 0.167 0.000 0.784 121 G HN 1.484 nan 8.290 nan 0.000 0.507 122 F N -1.502 118.537 119.950 0.148 0.000 2.403 122 F HA 0.872 5.398 4.527 -0.002 0.000 0.326 122 F C -0.252 175.733 175.800 0.309 0.000 1.081 122 F CA -3.069 54.983 58.000 0.085 0.000 1.041 122 F CB 1.120 40.027 39.000 -0.155 0.000 1.234 122 F HN 0.135 nan 8.300 nan 0.000 0.503 123 Y N 1.795 122.280 120.300 0.308 0.000 2.480 123 Y HA 0.487 5.037 4.550 -0.001 0.000 0.329 123 Y C -2.922 173.215 175.900 0.395 0.000 1.127 123 Y CA -2.521 55.738 58.100 0.265 0.000 1.037 123 Y CB 2.305 40.933 38.460 0.279 0.000 1.320 123 Y HN 0.448 nan 8.280 nan 0.000 0.446 124 P HA 0.148 nan 4.420 nan 0.000 0.274 124 P C 0.429 177.175 177.300 -0.924 0.000 1.264 124 P CA 0.856 63.334 63.100 -1.037 0.000 0.795 124 P CB 0.733 32.084 31.700 -0.582 0.000 1.064 125 G N -0.719 107.246 108.800 -1.391 0.000 2.464 125 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.217 125 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.217 125 G C 0.175 174.769 174.900 -0.510 0.000 1.138 125 G CA 0.282 44.384 45.100 -1.663 0.000 0.793 125 G HN 0.630 nan 8.290 nan 0.000 0.539 126 S N -0.093 115.375 115.700 -0.386 0.000 2.525 126 S HA 0.512 4.980 4.470 -0.002 0.000 0.285 126 S C -0.315 174.188 174.600 -0.162 0.000 1.283 126 S CA -0.386 57.688 58.200 -0.210 0.000 1.072 126 S CB 1.288 64.364 63.200 -0.207 0.000 0.867 126 S HN 0.340 nan 8.310 nan 0.000 0.492 127 I N 0.882 121.407 120.570 -0.076 0.000 3.181 127 I HA 0.550 4.719 4.170 -0.002 0.000 0.311 127 I C -1.680 174.386 176.117 -0.085 0.000 1.287 127 I CA -0.689 60.557 61.300 -0.090 0.000 0.958 127 I CB 2.299 40.199 38.000 -0.166 0.000 1.294 127 I HN 0.876 nan 8.210 nan 0.000 0.467 128 E N 4.167 124.309 120.200 -0.096 0.000 2.274 128 E HA 0.576 4.924 4.350 -0.002 0.000 0.269 128 E C -1.971 174.577 176.600 -0.088 0.000 0.891 128 E CA -0.662 55.696 56.400 -0.070 0.000 0.784 128 E CB 2.178 31.853 29.700 -0.042 0.000 1.225 128 E HN 0.471 nan 8.360 nan 0.000 0.412 129 V N 1.991 121.850 119.914 -0.093 0.000 2.482 129 V HA 0.724 4.843 4.120 -0.002 0.000 0.295 129 V C -0.968 175.054 176.094 -0.120 0.000 1.026 129 V CA -0.715 61.505 62.300 -0.132 0.000 0.856 129 V CB 1.356 33.063 31.823 -0.193 0.000 1.001 129 V HN 0.664 nan 8.190 nan 0.000 0.424 130 R N 3.307 123.753 120.500 -0.089 0.000 2.807 130 R HA 0.605 4.944 4.340 -0.002 0.000 0.276 130 R C -1.596 174.642 176.300 -0.104 0.000 0.979 130 R CA -0.496 55.541 56.100 -0.106 0.000 0.928 130 R CB 2.523 32.743 30.300 -0.134 0.000 1.191 130 R HN 0.751 nan 8.270 nan 0.000 0.471 131 W N 1.236 122.442 121.300 -0.157 0.000 2.448 131 W HA 0.471 5.130 4.660 -0.002 0.000 0.339 131 W C -0.536 175.837 176.519 -0.245 0.000 1.124 131 W CA -0.221 57.106 57.345 -0.030 0.000 1.262 131 W CB 0.997 30.445 29.460 -0.021 0.000 1.251 131 W HN 0.324 nan 8.180 nan 0.000 0.597 132 F N 1.149 121.359 119.950 0.434 0.000 2.599 132 F HA 0.491 5.017 4.527 -0.002 0.000 0.311 132 F C -0.200 175.759 175.800 0.265 0.000 1.076 132 F CA -1.480 56.676 58.000 0.261 0.000 0.937 132 F CB 2.051 41.146 39.000 0.159 0.000 1.282 132 F HN 0.096 nan 8.300 nan 0.000 0.460 133 R N 2.340 123.028 120.500 0.314 0.000 2.412 133 R HA 0.342 4.681 4.340 -0.002 0.000 0.304 133 R C -0.713 175.610 176.300 0.039 0.000 1.066 133 R CA -0.271 55.886 56.100 0.094 0.000 0.923 133 R CB 0.210 30.547 30.300 0.061 0.000 1.156 133 R HN 0.841 nan 8.270 nan 0.000 0.513 134 N N 3.033 121.731 118.700 -0.003 0.000 2.758 134 N HA -0.182 4.557 4.740 -0.002 0.000 0.248 134 N C 0.371 175.909 175.510 0.047 0.000 1.076 134 N CA 1.371 54.418 53.050 -0.005 0.000 0.696 134 N CB -0.968 37.496 38.487 -0.039 0.000 0.979 134 N HN 1.093 nan 8.380 nan 0.000 0.550 135 G N -0.240 108.615 108.800 0.092 0.000 2.143 135 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.249 135 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.249 135 G C -0.230 174.792 174.900 0.202 0.000 0.981 135 G CA 0.694 45.846 45.100 0.085 0.000 0.665 135 G HN 0.794 nan 8.290 nan 0.000 0.528 136 Q N -0.273 119.705 119.800 0.296 0.000 2.263 136 Q HA 0.650 4.989 4.340 -0.002 0.000 0.266 136 Q C -0.211 175.933 176.000 0.239 0.000 1.002 136 Q CA -0.826 55.152 55.803 0.293 0.000 0.790 136 Q CB 2.016 30.838 28.738 0.139 0.000 1.272 136 Q HN 0.273 nan 8.270 nan 0.000 0.435 137 E N 1.743 122.006 120.200 0.105 0.000 2.916 137 E HA -0.213 4.136 4.350 -0.002 0.000 0.293 137 E C -0.583 175.919 176.600 -0.164 0.000 0.992 137 E CA 0.983 57.151 56.400 -0.385 0.000 1.002 137 E CB 0.532 30.062 29.700 -0.283 0.000 1.046 137 E HN 0.521 nan 8.360 nan 0.000 0.471 138 E N 3.256 123.341 120.200 -0.193 0.000 3.588 138 E HA 0.056 4.405 4.350 -0.002 0.000 0.213 138 E C 0.079 176.650 176.600 -0.049 0.000 1.168 138 E CA -0.391 55.981 56.400 -0.047 0.000 1.254 138 E CB 0.567 30.290 29.700 0.038 0.000 1.302 138 E HN 0.422 nan 8.360 nan 0.000 0.429 139 K N 0.283 120.649 120.400 -0.057 0.000 2.001 139 K HA -0.146 4.173 4.320 -0.002 0.000 0.223 139 K C 1.121 177.706 176.600 -0.025 0.000 1.055 139 K CA 1.116 57.378 56.287 -0.041 0.000 0.965 139 K CB -0.551 31.930 32.500 -0.032 0.000 0.730 139 K HN 0.282 nan 8.250 nan 0.000 0.449 140 A N -0.743 122.063 122.820 -0.023 0.000 2.346 140 A HA 0.447 4.766 4.320 -0.002 0.000 0.252 140 A C 1.361 178.922 177.584 -0.038 0.000 1.089 140 A CA 0.624 52.646 52.037 -0.025 0.000 0.797 140 A CB 0.110 19.098 19.000 -0.021 0.000 1.047 140 A HN 0.549 nan 8.150 nan 0.000 0.494 141 G N -1.068 107.703 108.800 -0.047 0.000 2.320 141 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.242 141 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.242 141 G C 0.734 175.584 174.900 -0.083 0.000 1.033 141 G CA 0.720 45.773 45.100 -0.077 0.000 0.620 141 G HN 2.311 nan 8.290 nan 0.000 0.517 142 V N -0.711 119.178 119.914 -0.043 0.000 2.999 142 V HA 0.674 4.793 4.120 -0.002 0.000 0.307 142 V C 0.477 176.574 176.094 0.005 0.000 1.084 142 V CA -0.099 62.206 62.300 0.008 0.000 1.155 142 V CB 1.636 33.505 31.823 0.077 0.000 0.975 142 V HN 1.030 nan 8.190 nan 0.000 0.490 143 V N 3.292 123.222 119.914 0.027 0.000 2.737 143 V HA 0.496 4.615 4.120 -0.002 0.000 0.298 143 V C -0.202 175.915 176.094 0.038 0.000 1.163 143 V CA 0.076 62.386 62.300 0.016 0.000 0.925 143 V CB 1.579 33.396 31.823 -0.010 0.000 1.037 143 V HN 1.271 nan 8.190 nan 0.000 0.433 144 S N 2.181 117.903 115.700 0.036 0.000 2.664 144 S HA 0.501 4.970 4.470 -0.002 0.000 0.304 144 S C 0.981 175.604 174.600 0.038 0.000 1.099 144 S CA 0.390 58.616 58.200 0.044 0.000 1.003 144 S CB 2.099 65.326 63.200 0.044 0.000 1.092 144 S HN 0.887 nan 8.310 nan 0.000 0.525 145 T N 1.827 116.409 114.554 0.047 0.000 3.067 145 T HA 0.410 4.759 4.350 -0.002 0.000 0.257 145 T C 0.777 175.510 174.700 0.055 0.000 1.105 145 T CA 1.301 63.429 62.100 0.048 0.000 1.104 145 T CB -1.096 67.806 68.868 0.057 0.000 0.925 145 T HN 1.559 nan 8.240 nan 0.000 0.498 146 G N 0.849 109.688 108.800 0.066 0.000 2.699 146 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.686 146 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.686 146 G C -0.930 174.039 174.900 0.115 0.000 1.301 146 G CA -0.482 44.664 45.100 0.075 0.000 0.816 146 G HN 0.512 nan 8.290 nan 0.000 0.595 147 L N 0.790 122.097 121.223 0.140 0.000 2.433 147 L HA 0.615 4.954 4.340 -0.002 0.000 0.275 147 L C 0.605 177.587 176.870 0.186 0.000 1.128 147 L CA -0.036 54.938 54.840 0.224 0.000 0.875 147 L CB 0.167 42.371 42.059 0.241 0.000 1.171 147 L HN 0.425 nan 8.230 nan 0.000 0.463 148 I N 5.041 125.716 120.570 0.175 0.000 2.330 148 I HA 0.214 4.383 4.170 -0.002 0.000 0.289 148 I C -0.039 175.988 176.117 -0.150 0.000 1.001 148 I CA -0.527 60.793 61.300 0.034 0.000 1.193 148 I CB 1.447 39.465 38.000 0.030 0.000 1.345 148 I HN 0.605 nan 8.210 nan 0.000 0.461 149 Q N 6.172 125.786 119.800 -0.310 0.000 2.472 149 Q HA 0.151 4.490 4.340 -0.002 0.000 0.227 149 Q C 0.632 176.359 176.000 -0.454 0.000 1.156 149 Q CA -0.234 55.139 55.803 -0.716 0.000 0.924 149 Q CB 0.324 28.717 28.738 -0.575 0.000 1.354 149 Q HN 0.514 nan 8.270 nan 0.000 0.525 150 N N 3.039 121.491 118.700 -0.412 0.000 2.513 150 N HA -0.138 4.601 4.740 -0.002 0.000 0.187 150 N C 1.017 176.415 175.510 -0.186 0.000 1.056 150 N CA 1.176 54.094 53.050 -0.221 0.000 0.907 150 N CB 0.121 38.520 38.487 -0.147 0.000 0.954 150 N HN 0.889 nan 8.380 nan 0.000 0.445 151 G N 1.377 110.020 108.800 -0.262 0.000 2.225 151 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.254 151 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.254 151 G C 0.179 175.009 174.900 -0.117 0.000 0.988 151 G CA 0.537 45.522 45.100 -0.192 0.000 0.625 151 G HN 0.562 nan 8.290 nan 0.000 0.527 152 D N -1.267 119.097 120.400 -0.059 0.000 2.615 152 D HA 0.285 4.924 4.640 -0.002 0.000 0.236 152 D C 0.630 177.078 176.300 0.246 0.000 1.233 152 D CA -0.871 53.184 54.000 0.092 0.000 0.829 152 D CB -0.874 39.962 40.800 0.060 0.000 1.024 152 D HN 0.677 nan 8.370 nan 0.000 0.490 153 W N -0.365 120.897 121.300 -0.064 0.000 4.301 153 W HA -0.196 4.463 4.660 -0.002 0.000 0.360 153 W C -0.146 176.457 176.519 0.139 0.000 1.371 153 W CA 0.422 57.756 57.345 -0.018 0.000 0.781 153 W CB -2.453 26.871 29.460 -0.226 0.000 2.488 153 W HN 0.133 nan 8.180 nan 0.000 1.350 154 T N 0.036 114.707 114.554 0.195 0.000 2.933 154 T HA 0.676 5.025 4.350 -0.002 0.000 0.305 154 T C -0.591 174.058 174.700 -0.085 0.000 1.092 154 T CA -0.496 61.721 62.100 0.196 0.000 1.008 154 T CB 0.928 69.857 68.868 0.101 0.000 1.102 154 T HN -0.140 nan 8.240 nan 0.000 0.469 155 F N 1.968 121.676 119.950 -0.403 0.000 2.631 155 F HA 0.791 5.317 4.527 -0.002 0.000 0.350 155 F C 0.345 175.823 175.800 -0.536 0.000 1.080 155 F CA -0.638 56.989 58.000 -0.622 0.000 1.026 155 F CB 1.675 40.013 39.000 -1.103 0.000 1.347 155 F HN 0.611 nan 8.300 nan 0.000 0.501 156 Q N -0.824 119.010 119.800 0.057 0.000 2.702 156 Q HA 0.642 4.980 4.340 -0.002 0.000 0.289 156 Q C -1.661 174.580 176.000 0.401 0.000 0.923 156 Q CA -1.048 54.984 55.803 0.383 0.000 0.787 156 Q CB 2.422 31.275 28.738 0.192 0.000 1.476 156 Q HN 0.693 nan 8.270 nan 0.000 0.402 157 T N 0.317 115.077 114.554 0.343 0.000 3.003 157 T HA 0.453 4.802 4.350 -0.002 0.000 0.354 157 T C -1.987 172.792 174.700 0.131 0.000 1.651 157 T CA -0.596 61.634 62.100 0.217 0.000 1.103 157 T CB 1.226 70.232 68.868 0.231 0.000 1.450 157 T HN 0.575 nan 8.240 nan 0.000 0.484 158 L N 3.532 124.812 121.223 0.094 0.000 2.322 158 L HA 0.825 5.164 4.340 -0.002 0.000 0.281 158 L C -0.720 176.180 176.870 0.050 0.000 1.014 158 L CA -1.103 53.773 54.840 0.061 0.000 0.815 158 L CB 2.066 44.160 42.059 0.058 0.000 1.247 158 L HN 0.431 nan 8.230 nan 0.000 0.421 159 V N 3.892 123.834 119.914 0.047 0.000 2.385 159 V HA 0.315 4.434 4.120 -0.002 0.000 0.277 159 V C 0.033 176.281 176.094 0.257 0.000 1.012 159 V CA -0.427 61.931 62.300 0.097 0.000 0.832 159 V CB 1.425 33.263 31.823 0.025 0.000 1.028 159 V HN 0.695 nan 8.190 nan 0.000 0.436 160 M N 4.576 124.278 119.600 0.169 0.000 2.227 160 M HA 0.613 5.092 4.480 -0.002 0.000 0.316 160 M C -0.652 175.658 176.300 0.017 0.000 1.144 160 M CA -0.178 55.182 55.300 0.101 0.000 1.121 160 M CB 1.088 33.663 32.600 -0.042 0.000 1.440 160 M HN 0.492 nan 8.290 nan 0.000 0.473 161 L N 1.120 122.120 121.223 -0.371 0.000 2.470 161 L HA 0.534 4.873 4.340 -0.002 0.000 0.268 161 L C -1.209 175.318 176.870 -0.572 0.000 0.964 161 L CA -0.457 53.963 54.840 -0.700 0.000 0.839 161 L CB 1.816 42.828 42.059 -1.746 0.000 1.276 161 L HN 0.663 nan 8.230 nan 0.000 0.403 162 E N 2.616 122.591 120.200 -0.374 0.000 2.229 162 E HA 0.650 4.999 4.350 -0.002 0.000 0.283 162 E C -0.829 175.602 176.600 -0.281 0.000 1.030 162 E CA 0.035 56.276 56.400 -0.264 0.000 0.836 162 E CB 0.905 30.515 29.700 -0.150 0.000 1.068 162 E HN 0.713 nan 8.360 nan 0.000 0.401 163 T N 0.169 114.547 114.554 -0.294 0.000 2.883 163 T HA 0.548 4.897 4.350 -0.002 0.000 0.301 163 T C -0.830 173.733 174.700 -0.228 0.000 1.158 163 T CA -0.949 60.961 62.100 -0.317 0.000 1.007 163 T CB 1.232 69.630 68.868 -0.783 0.000 1.186 163 T HN 0.085 nan 8.240 nan 0.000 0.499 164 V N 3.065 122.865 119.914 -0.190 0.000 2.220 164 V HA 0.382 4.501 4.120 -0.002 0.000 0.265 164 V C -2.109 173.960 176.094 -0.041 0.000 1.078 164 V CA -1.671 60.465 62.300 -0.272 0.000 0.872 164 V CB 0.120 31.750 31.823 -0.321 0.000 1.121 164 V HN 0.828 nan 8.190 nan 0.000 0.460 165 P HA 0.186 nan 4.420 nan 0.000 0.265 165 P C -0.441 176.927 177.300 0.113 0.000 1.193 165 P CA 0.108 63.319 63.100 0.184 0.000 0.765 165 P CB 0.966 32.787 31.700 0.202 0.000 0.823 166 R N 1.338 121.911 120.500 0.122 0.000 2.575 166 R HA 0.331 4.670 4.340 -0.002 0.000 0.293 166 R C 0.016 176.347 176.300 0.051 0.000 0.983 166 R CA -0.841 55.293 56.100 0.057 0.000 0.887 166 R CB 1.776 32.092 30.300 0.027 0.000 1.184 166 R HN 0.485 nan 8.270 nan 0.000 0.445 167 S N 0.989 116.710 115.700 0.035 0.000 2.643 167 S HA 0.045 4.514 4.470 -0.002 0.000 0.310 167 S C 1.380 175.981 174.600 0.001 0.000 1.253 167 S CA 1.773 59.984 58.200 0.019 0.000 1.047 167 S CB 0.116 63.322 63.200 0.009 0.000 0.767 167 S HN 0.895 nan 8.310 nan 0.000 0.498 168 G N 3.411 112.205 108.800 -0.010 0.000 2.253 168 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.251 168 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.251 168 G C -0.090 174.784 174.900 -0.045 0.000 0.998 168 G CA 0.348 45.432 45.100 -0.027 0.000 0.621 168 G HN 0.781 nan 8.290 nan 0.000 0.524 169 E N 0.146 120.315 120.200 -0.052 0.000 2.392 169 E HA 0.403 4.752 4.350 -0.002 0.000 0.264 169 E C -0.180 176.333 176.600 -0.146 0.000 1.024 169 E CA 0.119 56.424 56.400 -0.159 0.000 0.903 169 E CB 1.609 31.161 29.700 -0.246 0.000 0.963 169 E HN 0.186 nan 8.360 nan 0.000 0.432 170 V N 4.414 124.210 119.914 -0.197 0.000 2.325 170 V HA 0.138 4.257 4.120 -0.002 0.000 0.280 170 V C -1.149 174.935 176.094 -0.015 0.000 1.016 170 V CA -0.761 61.516 62.300 -0.038 0.000 0.818 170 V CB -0.055 31.768 31.823 0.000 0.000 1.019 170 V HN 0.546 nan 8.190 nan 0.000 0.434 171 Y N 2.316 122.791 120.300 0.293 0.000 2.477 171 Y HA 0.430 4.979 4.550 -0.002 0.000 0.349 171 Y C 1.156 177.380 175.900 0.541 0.000 0.977 171 Y CA -0.276 58.033 58.100 0.348 0.000 1.214 171 Y CB 1.036 39.610 38.460 0.191 0.000 1.124 171 Y HN 0.514 nan 8.280 nan 0.000 0.521 172 T N 2.945 117.874 114.554 0.624 0.000 2.845 172 T HA 0.197 4.546 4.350 -0.002 0.000 0.288 172 T C -0.527 174.427 174.700 0.423 0.000 0.980 172 T CA -0.510 61.868 62.100 0.464 0.000 1.071 172 T CB 0.705 69.709 68.868 0.227 0.000 0.941 172 T HN 0.734 nan 8.240 nan 0.000 0.487 173 c N 5.204 123.776 118.600 -0.047 0.000 2.255 173 c HA 0.542 5.111 4.570 -0.002 0.000 0.326 173 c C 0.139 174.091 174.090 -0.230 0.000 1.258 173 c CA -0.551 55.405 56.329 -0.621 0.000 1.676 173 c CB -0.705 41.169 42.510 -1.061 0.000 2.314 173 c HN 0.968 nan 8.230 nan 0.000 0.509 174 Q N 4.632 124.384 119.800 -0.079 0.000 2.282 174 Q HA 0.735 5.074 4.340 -0.002 0.000 0.260 174 Q C -1.523 174.434 176.000 -0.073 0.000 0.964 174 Q CA -0.460 55.327 55.803 -0.027 0.000 0.880 174 Q CB 1.632 30.424 28.738 0.089 0.000 1.286 174 Q HN 0.694 nan 8.270 nan 0.000 0.445 175 V N 3.711 123.570 119.914 -0.091 0.000 2.588 175 V HA 0.430 4.549 4.120 -0.002 0.000 0.304 175 V C -0.914 175.142 176.094 -0.063 0.000 1.042 175 V CA -0.705 61.531 62.300 -0.108 0.000 0.877 175 V CB 1.966 33.693 31.823 -0.159 0.000 0.996 175 V HN 0.860 nan 8.190 nan 0.000 0.425 176 E N 3.925 124.097 120.200 -0.047 0.000 2.210 176 E HA 0.578 4.927 4.350 -0.002 0.000 0.266 176 E C -1.362 175.251 176.600 0.022 0.000 0.883 176 E CA -0.677 55.716 56.400 -0.012 0.000 0.761 176 E CB 2.682 32.375 29.700 -0.012 0.000 1.156 176 E HN 0.724 nan 8.360 nan 0.000 0.412 177 H N 2.883 121.903 119.070 -0.082 0.000 3.085 177 H HA 0.169 4.724 4.556 -0.002 0.000 0.356 177 H C -2.458 172.849 175.328 -0.037 0.000 1.178 177 H CA -1.799 54.201 56.048 -0.079 0.000 1.214 177 H CB 2.324 32.018 29.762 -0.114 0.000 1.881 177 H HN 0.134 nan 8.280 nan 0.000 0.538 178 P HA -0.204 nan 4.420 nan 0.000 0.218 178 P C 1.336 178.702 177.300 0.110 0.000 1.150 178 P CA 2.476 65.507 63.100 -0.116 0.000 0.841 178 P CB 0.161 31.705 31.700 -0.261 0.000 0.784 179 S N -1.892 114.057 115.700 0.414 0.000 2.515 179 S HA 0.009 4.478 4.470 -0.002 0.000 0.231 179 S C 0.806 175.493 174.600 0.145 0.000 0.987 179 S CA 0.459 58.822 58.200 0.273 0.000 0.936 179 S CB -1.173 62.180 63.200 0.254 0.000 0.766 179 S HN 0.099 nan 8.310 nan 0.000 0.528 180 V N -0.761 119.233 119.914 0.134 0.000 2.656 180 V HA 0.674 4.793 4.120 -0.002 0.000 0.307 180 V C 1.081 177.199 176.094 0.041 0.000 1.051 180 V CA -0.309 62.029 62.300 0.064 0.000 0.893 180 V CB 1.155 33.002 31.823 0.040 0.000 0.999 180 V HN 0.293 nan 8.190 nan 0.000 0.426 181 T N 1.023 115.591 114.554 0.024 0.000 2.698 181 T HA 0.023 4.372 4.350 -0.002 0.000 0.260 181 T C 0.973 175.675 174.700 0.004 0.000 1.044 181 T CA 1.213 63.320 62.100 0.012 0.000 1.149 181 T CB -0.457 68.416 68.868 0.008 0.000 0.864 181 T HN 1.330 nan 8.240 nan 0.000 0.419 182 S N 3.143 118.843 115.700 -0.001 0.000 2.541 182 S HA 0.590 5.059 4.470 -0.002 0.000 0.283 182 S C -2.662 171.930 174.600 -0.014 0.000 1.196 182 S CA -1.686 56.507 58.200 -0.011 0.000 1.062 182 S CB 1.077 64.268 63.200 -0.015 0.000 1.009 182 S HN 0.411 nan 8.310 nan 0.000 0.502 183 P HA 0.111 nan 4.420 nan 0.000 0.266 183 P C -0.861 176.415 177.300 -0.041 0.000 1.193 183 P CA -0.271 62.810 63.100 -0.033 0.000 0.770 183 P CB 0.408 32.080 31.700 -0.046 0.000 0.836 184 L N 2.460 123.655 121.223 -0.046 0.000 2.292 184 L HA 0.391 4.730 4.340 -0.002 0.000 0.284 184 L C 1.038 177.872 176.870 -0.061 0.000 1.065 184 L CA -0.181 54.630 54.840 -0.049 0.000 0.806 184 L CB 1.105 43.130 42.059 -0.057 0.000 1.175 184 L HN 0.500 nan 8.230 nan 0.000 0.431 185 T N 0.009 114.533 114.554 -0.050 0.000 2.893 185 T HA 0.746 5.095 4.350 -0.002 0.000 0.291 185 T C -0.618 174.072 174.700 -0.016 0.000 1.028 185 T CA -0.786 61.284 62.100 -0.049 0.000 0.995 185 T CB 2.211 71.043 68.868 -0.059 0.000 1.051 185 T HN 0.173 nan 8.240 nan 0.000 0.470 186 V N 2.213 122.127 119.914 0.001 0.000 2.532 186 V HA 0.362 4.481 4.120 -0.002 0.000 0.294 186 V C -0.314 175.867 176.094 0.144 0.000 1.036 186 V CA -0.835 61.500 62.300 0.059 0.000 0.876 186 V CB 1.418 33.271 31.823 0.051 0.000 1.012 186 V HN 0.994 nan 8.190 nan 0.000 0.432 187 E N 3.830 124.130 120.200 0.167 0.000 2.318 187 E HA 0.344 4.693 4.350 -0.002 0.000 0.265 187 E C -0.958 175.857 176.600 0.358 0.000 1.069 187 E CA -0.597 55.953 56.400 0.249 0.000 0.893 187 E CB 1.984 31.772 29.700 0.148 0.000 1.076 187 E HN 0.687 nan 8.360 nan 0.000 0.414 188 W N 2.857 124.296 121.300 0.232 0.000 2.543 188 W HA 0.250 4.909 4.660 -0.002 0.000 0.318 188 W C -1.278 175.354 176.519 0.189 0.000 1.002 188 W CA -0.756 56.721 57.345 0.220 0.000 1.302 188 W CB 0.945 30.569 29.460 0.274 0.000 1.299 188 W HN 0.425 nan 8.180 nan 0.000 0.424 189 R N 3.890 124.180 120.500 -0.350 0.000 2.298 189 R HA 0.495 4.834 4.340 -0.002 0.000 0.310 189 R C 0.398 176.475 176.300 -0.371 0.000 1.068 189 R CA -0.056 55.893 56.100 -0.252 0.000 0.957 189 R CB 0.880 31.055 30.300 -0.210 0.000 1.003 189 R HN 0.481 nan 8.270 nan 0.000 0.454 190 A N 0.000 122.791 122.820 -0.048 0.000 2.254 190 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 190 A CA 0.000 52.091 52.037 0.091 0.000 0.836 190 A CB 0.000 19.171 19.000 0.286 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486