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 1avd_1_A DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YTTAVTATSN EIKESPLHGT DATA SEQUENCE ENTINKRTQP TFGFTVNWKF SESTTVFTGQ cFIDRNGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGINIFTR LRT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.628 176.600 0.047 0.000 0.988 3 K CA 0.000 56.308 56.287 0.035 0.000 0.838 3 K CB 0.000 32.525 32.500 0.041 0.000 1.064 4 c N 2.434 121.067 118.600 0.054 0.000 2.517 4 c HA 0.390 4.961 4.570 0.001 0.000 0.403 4 c C 0.332 174.456 174.090 0.056 0.000 1.467 4 c CA 0.612 56.986 56.329 0.075 0.000 1.542 4 c CB -0.837 41.704 42.510 0.051 0.000 2.482 4 c HN 0.333 nan 8.230 nan 0.000 0.610 5 S N 4.388 120.149 115.700 0.101 0.000 2.502 5 S HA 0.489 4.960 4.470 0.001 0.000 0.304 5 S C 0.589 175.285 174.600 0.161 0.000 1.097 5 S CA -0.808 57.434 58.200 0.069 0.000 1.045 5 S CB 0.853 64.077 63.200 0.039 0.000 1.019 5 S HN 0.746 nan 8.310 nan 0.000 0.481 6 L N 2.762 123.959 121.223 -0.044 0.000 2.341 6 L HA 0.086 4.427 4.340 0.001 0.000 0.214 6 L C 1.327 178.202 176.870 0.009 0.000 1.115 6 L CA 0.623 55.343 54.840 -0.200 0.000 0.820 6 L CB -0.203 41.410 42.059 -0.744 0.000 0.944 6 L HN 0.589 nan 8.230 nan 0.000 0.452 7 T N 0.281 114.806 114.554 -0.048 0.000 2.799 7 T HA 0.459 4.810 4.350 0.001 0.000 0.296 7 T C 0.284 174.942 174.700 -0.070 0.000 0.947 7 T CA 0.702 62.761 62.100 -0.068 0.000 1.141 7 T CB 0.516 69.341 68.868 -0.071 0.000 0.891 7 T HN 0.615 nan 8.240 nan 0.000 0.533 8 G N 4.030 112.760 108.800 -0.116 0.000 2.302 8 G HA2 0.143 4.104 3.960 0.001 0.000 0.264 8 G HA3 0.143 4.104 3.960 0.001 0.000 0.264 8 G C -1.765 172.926 174.900 -0.349 0.000 1.335 8 G CA -0.900 44.024 45.100 -0.292 0.000 0.982 8 G HN 0.645 nan 8.290 nan 0.000 0.473 9 K N 0.079 120.128 120.400 -0.584 0.000 2.450 9 K HA 0.523 4.844 4.320 0.001 0.000 0.257 9 K C -1.372 174.897 176.600 -0.552 0.000 0.953 9 K CA -0.395 55.647 56.287 -0.409 0.000 0.844 9 K CB 1.648 34.002 32.500 -0.242 0.000 1.103 9 K HN 0.441 nan 8.250 nan 0.000 0.429 10 W N 0.617 121.882 121.300 -0.059 0.000 2.762 10 W HA 0.537 5.197 4.660 0.001 0.000 0.355 10 W C 0.054 176.616 176.519 0.071 0.000 1.124 10 W CA -0.707 56.661 57.345 0.039 0.000 1.141 10 W CB 1.321 30.848 29.460 0.111 0.000 1.432 10 W HN 0.194 nan 8.180 nan 0.000 0.586 11 T N 1.660 116.415 114.554 0.335 0.000 2.900 11 T HA 0.363 4.714 4.350 0.001 0.000 0.295 11 T C -0.673 174.022 174.700 -0.009 0.000 1.044 11 T CA -0.670 61.507 62.100 0.130 0.000 0.995 11 T CB 1.301 70.199 68.868 0.049 0.000 1.072 11 T HN 0.174 nan 8.240 nan 0.000 0.473 12 N N 1.507 120.078 118.700 -0.214 0.000 2.476 12 N HA 0.248 4.989 4.740 0.001 0.000 0.276 12 N C 0.853 176.280 175.510 -0.139 0.000 1.204 12 N CA -0.745 52.080 53.050 -0.376 0.000 0.974 12 N CB 0.817 39.112 38.487 -0.319 0.000 1.204 12 N HN 0.699 nan 8.380 nan 0.000 0.543 13 D N -0.053 120.286 120.400 -0.103 0.000 2.378 13 D HA -0.082 4.559 4.640 0.001 0.000 0.227 13 D C 1.097 177.401 176.300 0.007 0.000 1.012 13 D CA 0.701 54.691 54.000 -0.016 0.000 0.905 13 D CB 0.090 40.903 40.800 0.021 0.000 0.895 13 D HN 0.377 nan 8.370 nan 0.000 0.532 14 L N -0.900 120.322 121.223 -0.002 0.000 2.515 14 L HA 0.310 4.651 4.340 0.001 0.000 0.223 14 L C 1.681 178.558 176.870 0.011 0.000 1.079 14 L CA 0.597 55.454 54.840 0.027 0.000 0.857 14 L CB 0.323 42.420 42.059 0.062 0.000 1.050 14 L HN 0.293 nan 8.230 nan 0.000 0.476 15 G N -0.536 108.256 108.800 -0.014 0.000 2.192 15 G HA2 -0.210 3.750 3.960 0.001 0.000 0.193 15 G HA3 -0.210 3.750 3.960 0.001 0.000 0.193 15 G C 0.258 175.142 174.900 -0.027 0.000 0.999 15 G CA 0.001 45.090 45.100 -0.017 0.000 0.659 15 G HN 0.190 nan 8.290 nan 0.000 0.503 16 S N 0.646 116.329 115.700 -0.029 0.000 2.584 16 S HA 0.510 4.981 4.470 0.001 0.000 0.270 16 S C 0.102 174.608 174.600 -0.156 0.000 1.346 16 S CA 0.065 58.219 58.200 -0.077 0.000 1.018 16 S CB 0.776 63.981 63.200 0.008 0.000 0.899 16 S HN 0.416 nan 8.310 nan 0.000 0.542 17 N N 2.074 120.621 118.700 -0.255 0.000 2.410 17 N HA 0.386 5.127 4.740 0.001 0.000 0.287 17 N C -0.854 174.481 175.510 -0.292 0.000 1.044 17 N CA -0.388 52.558 53.050 -0.174 0.000 0.881 17 N CB 1.539 39.968 38.487 -0.096 0.000 1.405 17 N HN 0.668 nan 8.380 nan 0.000 0.490 18 M N 0.661 120.164 119.600 -0.162 0.000 2.465 18 M HA 0.589 5.070 4.480 0.001 0.000 0.316 18 M C -1.377 174.912 176.300 -0.017 0.000 1.121 18 M CA -0.181 55.036 55.300 -0.138 0.000 0.934 18 M CB 2.120 34.613 32.600 -0.179 0.000 1.692 18 M HN 0.155 nan 8.290 nan 0.000 0.444 19 T N 5.540 120.068 114.554 -0.042 0.000 2.847 19 T HA 0.599 4.950 4.350 0.001 0.000 0.291 19 T C -0.485 174.183 174.700 -0.054 0.000 0.998 19 T CA -0.536 61.540 62.100 -0.039 0.000 0.967 19 T CB 0.866 69.709 68.868 -0.043 0.000 0.954 19 T HN 0.577 nan 8.240 nan 0.000 0.441 20 I N 2.376 122.909 120.570 -0.061 0.000 2.460 20 I HA 0.578 4.749 4.170 0.001 0.000 0.298 20 I C 1.095 177.172 176.117 -0.066 0.000 0.989 20 I CA -0.850 60.391 61.300 -0.098 0.000 1.173 20 I CB 1.659 39.516 38.000 -0.238 0.000 1.338 20 I HN 0.647 nan 8.210 nan 0.000 0.456 21 G N 3.228 112.013 108.800 -0.025 0.000 2.531 21 G HA2 0.603 4.564 3.960 0.001 0.000 0.253 21 G HA3 0.603 4.564 3.960 0.001 0.000 0.253 21 G C -0.275 174.619 174.900 -0.011 0.000 1.439 21 G CA -0.427 44.667 45.100 -0.011 0.000 1.056 21 G HN 0.778 nan 8.290 nan 0.000 0.555 22 A N -1.258 121.568 122.820 0.011 0.000 2.322 22 A HA 0.583 4.904 4.320 0.001 0.000 0.269 22 A C 0.425 178.051 177.584 0.070 0.000 1.094 22 A CA -0.062 51.985 52.037 0.016 0.000 0.807 22 A CB 0.611 19.618 19.000 0.012 0.000 1.047 22 A HN 1.616 nan 8.150 nan 0.000 0.487 23 V N 0.919 120.877 119.914 0.074 0.000 2.837 23 V HA 0.406 4.527 4.120 0.001 0.000 0.310 23 V C 0.436 176.577 176.094 0.080 0.000 1.059 23 V CA -0.832 61.552 62.300 0.141 0.000 1.004 23 V CB 0.715 32.652 31.823 0.190 0.000 1.045 23 V HN 1.003 nan 8.190 nan 0.000 0.465 24 N N 1.280 120.023 118.700 0.072 0.000 2.376 24 N HA 0.226 4.967 4.740 0.001 0.000 0.279 24 N C 1.034 176.564 175.510 0.033 0.000 1.337 24 N CA 0.141 53.215 53.050 0.039 0.000 0.926 24 N CB 0.214 38.715 38.487 0.023 0.000 1.081 24 N HN 0.772 nan 8.380 nan 0.000 0.472 25 S N -0.570 115.143 115.700 0.021 0.000 2.539 25 S HA 0.189 4.660 4.470 0.001 0.000 0.226 25 S C 1.332 175.939 174.600 0.012 0.000 1.054 25 S CA -0.080 58.129 58.200 0.016 0.000 0.910 25 S CB 0.322 63.528 63.200 0.010 0.000 0.818 25 S HN 0.292 nan 8.310 nan 0.000 0.490 26 R N 1.082 121.584 120.500 0.005 0.000 2.310 26 R HA 0.201 4.542 4.340 0.001 0.000 0.202 26 R C 1.498 177.791 176.300 -0.013 0.000 0.933 26 R CA 0.702 56.797 56.100 -0.008 0.000 1.054 26 R CB -0.086 30.203 30.300 -0.019 0.000 0.985 26 R HN 0.530 nan 8.270 nan 0.000 0.489 27 G N 1.611 110.420 108.800 0.014 0.000 2.225 27 G HA2 -0.305 3.656 3.960 0.001 0.000 0.254 27 G HA3 -0.305 3.656 3.960 0.001 0.000 0.254 27 G C -0.135 174.782 174.900 0.029 0.000 0.988 27 G CA 0.092 45.219 45.100 0.044 0.000 0.625 27 G HN 0.453 nan 8.290 nan 0.000 0.527 28 E N 0.218 120.377 120.200 -0.067 0.000 2.392 28 E HA 0.507 4.858 4.350 0.001 0.000 0.264 28 E C 0.210 176.785 176.600 -0.042 0.000 1.024 28 E CA 0.424 56.703 56.400 -0.202 0.000 0.903 28 E CB 0.352 29.946 29.700 -0.176 0.000 0.963 28 E HN 0.717 nan 8.360 nan 0.000 0.432 29 F N -1.363 118.529 119.950 -0.097 0.000 2.715 29 F HA 0.705 5.233 4.527 0.002 0.000 0.318 29 F C -0.399 175.355 175.800 -0.077 0.000 1.141 29 F CA -1.089 56.865 58.000 -0.076 0.000 0.950 29 F CB 1.321 40.274 39.000 -0.078 0.000 1.374 29 F HN 0.398 nan 8.300 nan 0.000 0.477 30 T N -2.048 112.649 114.554 0.238 0.000 2.838 30 T HA 0.966 5.317 4.350 0.001 0.000 0.292 30 T C -0.539 174.231 174.700 0.117 0.000 1.113 30 T CA -0.375 61.821 62.100 0.160 0.000 1.008 30 T CB 1.523 70.474 68.868 0.138 0.000 1.259 30 T HN 1.964 nan 8.240 nan 0.000 0.520 31 G N -0.188 108.656 108.800 0.072 0.000 2.341 31 G HA2 0.592 4.553 3.960 0.001 0.000 0.299 31 G HA3 0.592 4.553 3.960 0.001 0.000 0.299 31 G C -0.972 173.945 174.900 0.027 0.000 1.274 31 G CA -0.077 45.034 45.100 0.018 0.000 0.853 31 G HN 1.676 nan 8.290 nan 0.000 0.493 32 T N -2.597 111.971 114.554 0.022 0.000 2.952 32 T HA 0.666 5.017 4.350 0.001 0.000 0.305 32 T C -1.780 172.987 174.700 0.112 0.000 1.064 32 T CA -0.570 61.575 62.100 0.076 0.000 1.008 32 T CB 2.026 70.935 68.868 0.070 0.000 1.078 32 T HN 0.935 nan 8.240 nan 0.000 0.459 33 Y N 1.620 121.961 120.300 0.068 0.000 2.409 33 Y HA 0.590 5.141 4.550 0.001 0.000 0.339 33 Y C -0.176 175.864 175.900 0.233 0.000 1.033 33 Y CA -0.401 57.785 58.100 0.143 0.000 1.094 33 Y CB 2.270 40.828 38.460 0.164 0.000 1.210 33 Y HN 0.889 nan 8.280 nan 0.000 0.456 34 T N 3.286 117.875 114.554 0.059 0.000 3.064 34 T HA 0.128 4.479 4.350 0.001 0.000 0.367 34 T C -0.277 174.502 174.700 0.132 0.000 1.202 34 T CA -0.631 61.547 62.100 0.129 0.000 1.133 34 T CB 0.617 69.495 68.868 0.018 0.000 1.074 34 T HN 0.633 nan 8.240 nan 0.000 0.519 35 T N 1.608 116.418 114.554 0.428 0.000 2.907 35 T HA 0.507 4.858 4.350 0.001 0.000 0.298 35 T C 1.196 175.957 174.700 0.102 0.000 1.017 35 T CA -0.216 62.115 62.100 0.385 0.000 1.118 35 T CB 0.538 69.645 68.868 0.399 0.000 0.948 35 T HN 0.617 nan 8.240 nan 0.000 0.531 36 A N 3.945 126.809 122.820 0.073 0.000 2.303 36 A HA 0.501 4.822 4.320 0.001 0.000 0.217 36 A C 0.522 178.099 177.584 -0.012 0.000 1.205 36 A CA 0.340 52.381 52.037 0.006 0.000 0.875 36 A CB 0.017 19.022 19.000 0.009 0.000 0.910 36 A HN 0.961 nan 8.150 nan 0.000 0.501 37 V N -3.227 116.685 119.914 -0.004 0.000 3.114 37 V HA 0.904 5.025 4.120 0.001 0.000 0.308 37 V C -0.684 175.376 176.094 -0.058 0.000 1.168 37 V CA -0.031 62.253 62.300 -0.027 0.000 1.015 37 V CB 1.389 33.208 31.823 -0.008 0.000 1.050 37 V HN 0.473 nan 8.190 nan 0.000 0.433 38 T N -0.780 113.737 114.554 -0.062 0.000 2.843 38 T HA 0.858 5.209 4.350 0.001 0.000 0.302 38 T C 0.191 174.856 174.700 -0.058 0.000 1.232 38 T CA -0.105 61.955 62.100 -0.066 0.000 1.009 38 T CB 1.800 70.680 68.868 0.021 0.000 1.254 38 T HN 1.664 nan 8.240 nan 0.000 0.504 39 A N 0.102 122.876 122.820 -0.077 0.000 2.287 39 A HA 0.518 4.839 4.320 0.001 0.000 0.214 39 A C 1.090 178.649 177.584 -0.041 0.000 1.228 39 A CA 0.080 52.084 52.037 -0.054 0.000 0.939 39 A CB -0.007 18.956 19.000 -0.062 0.000 0.992 39 A HN 0.762 nan 8.150 nan 0.000 0.502 40 T N 1.451 115.981 114.554 -0.040 0.000 2.909 40 T HA 0.351 4.702 4.350 0.001 0.000 0.289 40 T C 0.616 175.330 174.700 0.024 0.000 1.005 40 T CA 0.371 62.463 62.100 -0.013 0.000 1.084 40 T CB 0.665 69.522 68.868 -0.019 0.000 0.975 40 T HN 0.345 nan 8.240 nan 0.000 0.509 41 S N 3.471 119.183 115.700 0.020 0.000 3.700 41 S HA 0.384 4.855 4.470 0.001 0.000 0.192 41 S C -0.155 174.467 174.600 0.036 0.000 1.430 41 S CA -0.828 57.383 58.200 0.018 0.000 0.999 41 S CB -0.631 62.573 63.200 0.007 0.000 1.411 41 S HN 0.640 nan 8.310 nan 0.000 0.491 42 N N 1.453 120.197 118.700 0.073 0.000 2.242 42 N HA 0.282 5.023 4.740 0.001 0.000 0.292 42 N C -1.121 174.398 175.510 0.016 0.000 1.125 42 N CA -0.790 52.318 53.050 0.096 0.000 0.783 42 N CB 1.731 40.328 38.487 0.184 0.000 1.558 42 N HN 0.609 nan 8.380 nan 0.000 0.472 43 E N 2.734 122.920 120.200 -0.024 0.000 2.406 43 E HA 0.058 4.409 4.350 0.001 0.000 0.258 43 E C -0.611 175.797 176.600 -0.321 0.000 1.043 43 E CA -0.137 56.186 56.400 -0.128 0.000 0.929 43 E CB 0.211 29.864 29.700 -0.078 0.000 0.969 43 E HN 0.388 nan 8.360 nan 0.000 0.462 44 I N 4.461 124.681 120.570 -0.584 0.000 2.752 44 I HA -0.092 4.079 4.170 0.001 0.000 0.289 44 I C 0.355 176.052 176.117 -0.699 0.000 1.197 44 I CA 0.948 61.542 61.300 -1.177 0.000 1.432 44 I CB 0.162 37.744 38.000 -0.697 0.000 1.359 44 I HN 0.642 nan 8.210 nan 0.000 0.571 45 K N 6.129 126.130 120.400 -0.665 0.000 2.535 45 K HA 0.333 4.653 4.320 0.001 0.000 0.251 45 K C -0.693 176.032 176.600 0.209 0.000 0.942 45 K CA -0.878 55.374 56.287 -0.057 0.000 0.798 45 K CB 1.356 33.890 32.500 0.056 0.000 1.267 45 K HN 0.446 nan 8.250 nan 0.000 0.434 46 E N 2.377 122.671 120.200 0.158 0.000 3.250 46 E HA -0.072 4.279 4.350 0.001 0.000 0.244 46 E C -0.900 175.861 176.600 0.269 0.000 0.931 46 E CA 0.757 57.285 56.400 0.212 0.000 0.954 46 E CB 0.271 30.043 29.700 0.121 0.000 0.894 46 E HN 0.609 nan 8.360 nan 0.000 0.560 47 S N 5.403 121.323 115.700 0.367 0.000 2.621 47 S HA 0.584 5.055 4.470 0.001 0.000 0.302 47 S C -2.504 172.206 174.600 0.183 0.000 1.093 47 S CA -1.551 56.830 58.200 0.303 0.000 1.017 47 S CB 1.879 65.326 63.200 0.412 0.000 1.077 47 S HN 0.423 nan 8.310 nan 0.000 0.517 48 P HA 0.509 nan 4.420 nan 0.000 0.290 48 P C -1.339 175.967 177.300 0.010 0.000 1.276 48 P CA -0.720 62.411 63.100 0.053 0.000 0.808 48 P CB 0.425 32.143 31.700 0.030 0.000 0.966 49 L N 0.624 121.868 121.223 0.034 0.000 2.386 49 L HA 0.792 5.133 4.340 0.001 0.000 0.271 49 L C -0.702 176.245 176.870 0.128 0.000 0.993 49 L CA -0.711 54.161 54.840 0.054 0.000 0.819 49 L CB 1.997 44.047 42.059 -0.015 0.000 1.294 49 L HN 0.302 nan 8.230 nan 0.000 0.414 50 H N 1.384 120.470 119.070 0.027 0.000 2.658 50 H HA 0.866 5.423 4.556 0.002 0.000 0.337 50 H C -0.294 175.008 175.328 -0.043 0.000 1.009 50 H CA 0.181 56.216 56.048 -0.023 0.000 1.231 50 H CB 1.729 31.470 29.762 -0.036 0.000 1.508 50 H HN 1.037 nan 8.280 nan 0.000 0.517 51 G N 1.671 110.247 108.800 -0.373 0.000 3.085 51 G HA2 0.538 4.499 3.960 0.001 0.000 0.264 51 G HA3 0.538 4.499 3.960 0.001 0.000 0.264 51 G C -1.148 173.124 174.900 -1.047 0.000 1.206 51 G CA -0.443 44.311 45.100 -0.578 0.000 0.809 51 G HN 0.667 nan 8.290 nan 0.000 0.592 52 T N -0.833 113.089 114.554 -1.053 0.000 2.893 52 T HA 0.480 4.831 4.350 0.001 0.000 0.337 52 T C -2.010 172.594 174.700 -0.160 0.000 1.587 52 T CA -0.513 61.179 62.100 -0.681 0.000 1.066 52 T CB 1.905 70.585 68.868 -0.313 0.000 1.414 52 T HN 0.567 nan 8.240 nan 0.000 0.488 53 E N 2.229 122.515 120.200 0.143 0.000 2.256 53 E HA 0.464 4.815 4.350 0.001 0.000 0.267 53 E C -0.944 175.751 176.600 0.159 0.000 0.892 53 E CA -0.777 55.837 56.400 0.356 0.000 0.775 53 E CB 1.436 31.437 29.700 0.501 0.000 1.207 53 E HN 0.581 nan 8.360 nan 0.000 0.420 54 N N 0.982 119.763 118.700 0.135 0.000 2.488 54 N HA 0.076 4.816 4.740 0.001 0.000 0.274 54 N C 0.213 175.755 175.510 0.053 0.000 1.111 54 N CA 0.266 53.355 53.050 0.066 0.000 0.974 54 N CB 1.134 39.643 38.487 0.037 0.000 1.089 54 N HN 0.462 nan 8.380 nan 0.000 0.465 55 T N 0.316 114.890 114.554 0.034 0.000 2.971 55 T HA 0.219 4.570 4.350 0.001 0.000 0.252 55 T C 0.831 175.539 174.700 0.015 0.000 1.022 55 T CA -0.237 61.879 62.100 0.026 0.000 0.980 55 T CB -0.218 68.664 68.868 0.024 0.000 1.044 55 T HN 0.366 nan 8.240 nan 0.000 0.501 56 I N 4.074 124.650 120.570 0.010 0.000 3.209 56 I HA -0.014 4.157 4.170 0.001 0.000 0.288 56 I C -0.229 175.889 176.117 0.003 0.000 1.182 56 I CA 0.916 62.218 61.300 0.004 0.000 1.472 56 I CB -1.729 36.270 38.000 -0.000 0.000 1.515 56 I HN 0.440 nan 8.210 nan 0.000 0.646 57 N N 3.801 122.503 118.700 0.004 0.000 4.172 57 N HA -0.185 4.556 4.740 0.001 0.000 0.321 57 N C -0.128 175.385 175.510 0.005 0.000 2.200 57 N CA -0.219 52.834 53.050 0.004 0.000 2.916 57 N CB 0.025 38.513 38.487 0.002 0.000 0.314 57 N HN 0.609 nan 8.380 nan 0.000 0.698 58 K N 2.793 123.197 120.400 0.007 0.000 1.948 58 K HA -0.051 4.270 4.320 0.001 0.000 0.231 58 K C -0.515 176.088 176.600 0.006 0.000 1.136 58 K CA 0.140 56.431 56.287 0.008 0.000 1.185 58 K CB 0.226 32.732 32.500 0.009 0.000 1.090 58 K HN 0.235 nan 8.250 nan 0.000 0.302 59 R N 2.412 122.914 120.500 0.002 0.000 2.234 59 R HA 0.008 4.349 4.340 0.001 0.000 0.324 59 R C 1.247 177.544 176.300 -0.005 0.000 1.054 59 R CA -0.040 56.057 56.100 -0.005 0.000 0.912 59 R CB 1.330 31.619 30.300 -0.018 0.000 1.030 59 R HN 0.626 nan 8.270 nan 0.000 0.455 60 T N 0.380 114.934 114.554 -0.001 0.000 3.155 60 T HA -0.069 4.281 4.350 0.001 0.000 0.264 60 T C 0.308 175.004 174.700 -0.008 0.000 1.160 60 T CA 0.998 63.102 62.100 0.006 0.000 1.075 60 T CB 0.179 69.058 68.868 0.019 0.000 0.921 60 T HN 0.578 nan 8.240 nan 0.000 0.533 61 Q N 1.954 121.728 119.800 -0.044 0.000 3.484 61 Q HA 0.319 4.660 4.340 0.001 0.000 0.255 61 Q C -2.875 173.039 176.000 -0.144 0.000 0.909 61 Q CA -1.894 53.837 55.803 -0.119 0.000 0.774 61 Q CB 2.057 30.675 28.738 -0.200 0.000 1.431 61 Q HN 0.368 nan 8.270 nan 0.000 0.423 62 P HA 0.011 nan 4.420 nan 0.000 0.272 62 P C -0.067 177.232 177.300 -0.001 0.000 1.240 62 P CA 0.007 63.097 63.100 -0.016 0.000 0.791 62 P CB 0.752 32.481 31.700 0.049 0.000 0.978 63 T N -1.080 113.479 114.554 0.009 0.000 2.875 63 T HA 0.698 5.049 4.350 0.001 0.000 0.284 63 T C -0.329 174.448 174.700 0.128 0.000 0.995 63 T CA -0.499 61.586 62.100 -0.025 0.000 1.060 63 T CB 0.067 68.888 68.868 -0.080 0.000 0.967 63 T HN 0.417 nan 8.240 nan 0.000 0.476 64 F N -0.771 119.199 119.950 0.034 0.000 2.643 64 F HA 0.929 5.457 4.527 0.001 0.000 0.314 64 F C -0.452 175.406 175.800 0.096 0.000 1.096 64 F CA -1.194 56.881 58.000 0.125 0.000 0.953 64 F CB 1.350 40.467 39.000 0.195 0.000 1.345 64 F HN 0.988 nan 8.300 nan 0.000 0.468 65 G N 0.883 109.921 108.800 0.398 0.000 2.742 65 G HA2 0.692 4.653 3.960 0.001 0.000 0.296 65 G HA3 0.692 4.653 3.960 0.001 0.000 0.296 65 G C -2.196 172.869 174.900 0.276 0.000 1.436 65 G CA -0.731 44.463 45.100 0.158 0.000 0.928 65 G HN 1.318 nan 8.290 nan 0.000 0.520 66 F N -1.437 118.626 119.950 0.188 0.000 2.741 66 F HA 0.830 5.358 4.527 0.001 0.000 0.311 66 F C -0.631 175.229 175.800 0.100 0.000 1.149 66 F CA -1.275 56.778 58.000 0.089 0.000 0.930 66 F CB 1.243 40.343 39.000 0.167 0.000 1.312 66 F HN 0.478 nan 8.300 nan 0.000 0.450 67 T N 1.681 116.403 114.554 0.281 0.000 2.855 67 T HA 0.663 5.014 4.350 0.001 0.000 0.281 67 T C -1.054 173.697 174.700 0.085 0.000 1.007 67 T CA -0.710 61.468 62.100 0.130 0.000 1.009 67 T CB 1.935 70.840 68.868 0.061 0.000 0.983 67 T HN 0.588 nan 8.240 nan 0.000 0.455 68 V N 3.354 123.183 119.914 -0.142 0.000 2.357 68 V HA 0.355 4.476 4.120 0.001 0.000 0.284 68 V C 0.216 175.941 176.094 -0.616 0.000 1.018 68 V CA -0.947 61.073 62.300 -0.467 0.000 0.841 68 V CB 1.188 32.420 31.823 -0.985 0.000 0.991 68 V HN 0.891 nan 8.190 nan 0.000 0.437 69 N N 4.847 123.340 118.700 -0.345 0.000 2.521 69 N HA 0.218 4.958 4.740 0.001 0.000 0.236 69 N C -0.440 174.998 175.510 -0.121 0.000 1.067 69 N CA -0.613 52.312 53.050 -0.209 0.000 0.939 69 N CB 0.409 38.842 38.487 -0.090 0.000 1.201 69 N HN 0.665 nan 8.380 nan 0.000 0.511 70 W N 3.248 124.498 121.300 -0.083 0.000 2.264 70 W HA 0.052 4.712 4.660 0.000 0.000 0.331 70 W C 1.353 177.774 176.519 -0.164 0.000 1.364 70 W CA -0.957 56.272 57.345 -0.193 0.000 1.253 70 W CB 0.717 29.916 29.460 -0.435 0.000 1.215 70 W HN 0.372 nan 8.180 nan 0.000 0.561 71 K N 2.231 122.796 120.400 0.275 0.000 2.314 71 K HA 0.027 4.347 4.320 0.001 0.000 0.198 71 K C 1.073 177.805 176.600 0.220 0.000 1.045 71 K CA 0.614 57.043 56.287 0.237 0.000 0.988 71 K CB -0.205 32.456 32.500 0.268 0.000 0.783 71 K HN 0.537 nan 8.250 nan 0.000 0.484 72 F N -1.028 119.004 119.950 0.137 0.000 2.678 72 F HA 0.387 4.914 4.527 0.001 0.000 0.305 72 F C 0.156 175.979 175.800 0.039 0.000 1.090 72 F CA -0.993 57.044 58.000 0.063 0.000 1.272 72 F CB -0.341 38.674 39.000 0.025 0.000 1.060 72 F HN -0.182 nan 8.300 nan 0.000 0.576 73 S N -0.686 114.743 115.700 -0.451 0.000 2.595 73 S HA 0.344 4.814 4.470 0.001 0.000 0.281 73 S C 0.118 174.648 174.600 -0.117 0.000 1.117 73 S CA -0.846 57.184 58.200 -0.284 0.000 0.873 73 S CB 1.574 64.522 63.200 -0.420 0.000 1.108 73 S HN 0.297 nan 8.310 nan 0.000 0.477 74 E N 0.598 120.759 120.200 -0.065 0.000 2.526 74 E HA 0.037 4.388 4.350 0.001 0.000 0.198 74 E C 0.325 176.924 176.600 -0.001 0.000 1.091 74 E CA 0.144 56.529 56.400 -0.024 0.000 0.880 74 E CB 0.059 29.747 29.700 -0.020 0.000 0.873 74 E HN 0.442 nan 8.360 nan 0.000 0.527 75 S N 1.006 116.711 115.700 0.008 0.000 2.584 75 S HA 0.202 4.673 4.470 0.001 0.000 0.273 75 S C -0.192 174.582 174.600 0.290 0.000 1.311 75 S CA -0.410 57.854 58.200 0.106 0.000 1.034 75 S CB 0.931 64.147 63.200 0.027 0.000 0.939 75 S HN 0.044 nan 8.310 nan 0.000 0.513 76 T N 3.207 117.879 114.554 0.196 0.000 2.824 76 T HA 0.556 4.907 4.350 0.001 0.000 0.282 76 T C -0.741 174.017 174.700 0.096 0.000 0.993 76 T CA -0.713 61.422 62.100 0.058 0.000 0.967 76 T CB 1.595 70.451 68.868 -0.020 0.000 0.960 76 T HN 0.526 nan 8.240 nan 0.000 0.441 77 T N 2.232 116.745 114.554 -0.068 0.000 2.856 77 T HA 0.704 5.055 4.350 0.001 0.000 0.283 77 T C -0.130 174.553 174.700 -0.028 0.000 1.008 77 T CA -0.786 61.328 62.100 0.024 0.000 0.997 77 T CB 1.505 70.479 68.868 0.177 0.000 0.992 77 T HN 0.732 nan 8.240 nan 0.000 0.454 78 V N 0.217 120.120 119.914 -0.019 0.000 2.656 78 V HA 0.892 5.013 4.120 0.001 0.000 0.307 78 V C -1.601 174.431 176.094 -0.104 0.000 1.051 78 V CA -1.037 61.247 62.300 -0.027 0.000 0.893 78 V CB 1.254 33.053 31.823 -0.039 0.000 0.999 78 V HN 0.704 nan 8.190 nan 0.000 0.426 79 F N 1.774 121.497 119.950 -0.379 0.000 2.551 79 F HA 0.852 5.380 4.527 0.001 0.000 0.316 79 F C 0.381 175.915 175.800 -0.443 0.000 1.089 79 F CA -0.453 57.282 58.000 -0.441 0.000 0.915 79 F CB 2.410 40.938 39.000 -0.786 0.000 1.186 79 F HN 0.789 nan 8.300 nan 0.000 0.456 80 T N 0.897 115.372 114.554 -0.131 0.000 2.909 80 T HA 0.852 5.203 4.350 0.001 0.000 0.299 80 T C -0.508 173.934 174.700 -0.431 0.000 1.073 80 T CA -0.197 61.730 62.100 -0.288 0.000 0.999 80 T CB 1.552 70.290 68.868 -0.217 0.000 1.098 80 T HN 1.077 nan 8.240 nan 0.000 0.477 81 G N 1.771 110.022 108.800 -0.917 0.000 2.341 81 G HA2 0.514 4.475 3.960 0.001 0.000 0.299 81 G HA3 0.514 4.475 3.960 0.001 0.000 0.299 81 G C -2.038 172.251 174.900 -1.017 0.000 1.274 81 G CA -0.553 44.033 45.100 -0.857 0.000 0.853 81 G HN 0.791 nan 8.290 nan 0.000 0.493 82 Q N -1.179 118.393 119.800 -0.379 0.000 2.359 82 Q HA 0.521 4.862 4.340 0.001 0.000 0.274 82 Q C -1.203 174.897 176.000 0.166 0.000 1.074 82 Q CA -0.703 55.008 55.803 -0.153 0.000 0.810 82 Q CB 2.600 31.107 28.738 -0.384 0.000 1.342 82 Q HN 0.780 nan 8.270 nan 0.000 0.427 83 c N 4.725 123.400 118.600 0.125 0.000 2.394 83 c HA 0.625 5.196 4.570 0.001 0.000 0.362 83 c C -1.003 173.048 174.090 -0.065 0.000 1.268 83 c CA -0.265 56.121 56.329 0.095 0.000 1.828 83 c CB -1.141 41.373 42.510 0.007 0.000 2.442 83 c HN 0.694 nan 8.230 nan 0.000 0.549 84 F N 5.738 125.754 119.950 0.111 0.000 2.522 84 F HA 0.625 5.152 4.527 0.001 0.000 0.324 84 F C 0.170 176.028 175.800 0.095 0.000 1.077 84 F CA -0.959 57.097 58.000 0.095 0.000 0.944 84 F CB 1.237 40.291 39.000 0.090 0.000 1.175 84 F HN 0.205 nan 8.300 nan 0.000 0.468 85 I N 2.512 123.262 120.570 0.300 0.000 2.337 85 I HA 0.182 4.353 4.170 0.001 0.000 0.285 85 I C 0.157 176.378 176.117 0.173 0.000 1.041 85 I CA -0.929 60.488 61.300 0.195 0.000 1.199 85 I CB -0.057 38.022 38.000 0.132 0.000 1.370 85 I HN 0.510 nan 8.210 nan 0.000 0.470 86 D N 4.271 124.760 120.400 0.149 0.000 2.325 86 D HA 0.013 4.654 4.640 0.001 0.000 0.237 86 D C 1.532 177.878 176.300 0.077 0.000 1.328 86 D CA 0.150 54.210 54.000 0.100 0.000 0.918 86 D CB 0.953 41.806 40.800 0.088 0.000 1.156 86 D HN 0.533 nan 8.370 nan 0.000 0.485 87 R N 0.287 120.820 120.500 0.055 0.000 2.161 87 R HA 0.064 4.405 4.340 0.001 0.000 0.213 87 R C 1.094 177.418 176.300 0.040 0.000 1.055 87 R CA 0.454 56.580 56.100 0.044 0.000 0.996 87 R CB -0.281 30.038 30.300 0.032 0.000 0.901 87 R HN 0.184 nan 8.270 nan 0.000 0.456 88 N N 0.741 119.467 118.700 0.043 0.000 2.520 88 N HA -0.020 4.720 4.740 0.001 0.000 0.185 88 N C 1.029 176.564 175.510 0.042 0.000 1.068 88 N CA 1.408 54.481 53.050 0.039 0.000 0.911 88 N CB 0.445 38.956 38.487 0.041 0.000 0.961 88 N HN 0.629 nan 8.380 nan 0.000 0.446 89 G N 0.442 109.274 108.800 0.053 0.000 2.175 89 G HA2 -0.289 3.672 3.960 0.001 0.000 0.244 89 G HA3 -0.289 3.672 3.960 0.001 0.000 0.244 89 G C -0.100 174.840 174.900 0.067 0.000 0.982 89 G CA 0.337 45.470 45.100 0.054 0.000 0.641 89 G HN 0.521 nan 8.290 nan 0.000 0.527 90 K N 0.815 121.261 120.400 0.078 0.000 2.143 90 K HA 0.654 4.975 4.320 0.001 0.000 0.272 90 K C -0.117 176.571 176.600 0.146 0.000 1.001 90 K CA -0.769 55.577 56.287 0.097 0.000 0.915 90 K CB 1.913 34.465 32.500 0.086 0.000 1.047 90 K HN 0.245 nan 8.250 nan 0.000 0.458 91 E N 1.106 121.419 120.200 0.188 0.000 2.398 91 E HA 0.127 4.478 4.350 0.001 0.000 0.263 91 E C -0.873 175.921 176.600 0.323 0.000 1.046 91 E CA -0.226 56.346 56.400 0.286 0.000 0.908 91 E CB 1.022 30.974 29.700 0.420 0.000 0.963 91 E HN 0.430 nan 8.360 nan 0.000 0.431 92 V N 2.402 122.501 119.914 0.308 0.000 2.663 92 V HA 0.168 4.289 4.120 0.001 0.000 0.286 92 V C -1.253 175.028 176.094 0.310 0.000 1.085 92 V CA -0.953 61.525 62.300 0.297 0.000 0.916 92 V CB 0.798 32.767 31.823 0.243 0.000 1.039 92 V HN 0.387 nan 8.190 nan 0.000 0.453 93 L N 4.652 126.016 121.223 0.235 0.000 2.315 93 L HA 0.460 4.801 4.340 0.001 0.000 0.283 93 L C 0.597 177.750 176.870 0.471 0.000 1.089 93 L CA 0.156 55.189 54.840 0.321 0.000 0.833 93 L CB 0.705 42.838 42.059 0.123 0.000 1.170 93 L HN 0.574 nan 8.230 nan 0.000 0.442 94 K N 3.204 123.891 120.400 0.479 0.000 2.347 94 K HA 0.429 4.750 4.320 0.001 0.000 0.262 94 K C 0.071 176.860 176.600 0.315 0.000 1.052 94 K CA -0.295 56.213 56.287 0.368 0.000 0.946 94 K CB 1.090 33.764 32.500 0.290 0.000 1.220 94 K HN 0.713 nan 8.250 nan 0.000 0.450 95 T N -0.289 114.498 114.554 0.388 0.000 2.870 95 T HA 0.750 5.101 4.350 0.001 0.000 0.277 95 T C -0.272 174.568 174.700 0.233 0.000 1.000 95 T CA -0.945 61.349 62.100 0.323 0.000 0.982 95 T CB 1.584 70.851 68.868 0.665 0.000 1.249 95 T HN 0.493 nan 8.240 nan 0.000 0.589 96 M N 1.268 120.958 119.600 0.151 0.000 2.365 96 M HA 0.510 4.991 4.480 0.001 0.000 0.288 96 M C -2.234 173.968 176.300 -0.164 0.000 1.152 96 M CA -0.438 54.803 55.300 -0.098 0.000 0.948 96 M CB 1.910 34.420 32.600 -0.151 0.000 1.729 96 M HN 0.912 nan 8.290 nan 0.000 0.487 97 W N 4.119 125.241 121.300 -0.296 0.000 2.962 97 W HA 0.783 5.444 4.660 0.002 0.000 0.341 97 W C -2.502 173.821 176.519 -0.326 0.000 1.155 97 W CA -1.103 55.913 57.345 -0.548 0.000 1.165 97 W CB 0.580 29.295 29.460 -1.242 0.000 1.435 97 W HN 0.568 nan 8.180 nan 0.000 0.546 98 L N 2.957 124.229 121.223 0.081 0.000 2.365 98 L HA 0.570 4.911 4.340 0.001 0.000 0.273 98 L C -0.832 176.163 176.870 0.209 0.000 1.000 98 L CA -1.018 53.889 54.840 0.112 0.000 0.819 98 L CB 1.860 43.922 42.059 0.005 0.000 1.284 98 L HN 0.350 nan 8.230 nan 0.000 0.418 99 L N 3.644 125.020 121.223 0.255 0.000 2.345 99 L HA 0.592 4.933 4.340 0.001 0.000 0.274 99 L C -0.317 176.624 176.870 0.119 0.000 0.999 99 L CA -0.366 54.592 54.840 0.198 0.000 0.849 99 L CB 1.091 43.275 42.059 0.209 0.000 1.220 99 L HN 0.686 nan 8.230 nan 0.000 0.422 100 R N 3.363 123.917 120.500 0.090 0.000 2.368 100 R HA 0.710 5.051 4.340 0.001 0.000 0.302 100 R C -0.856 175.465 176.300 0.035 0.000 1.002 100 R CA -0.129 56.000 56.100 0.048 0.000 0.929 100 R CB 1.456 31.771 30.300 0.025 0.000 1.073 100 R HN 0.610 nan 8.270 nan 0.000 0.464 101 S N 1.902 117.603 115.700 0.001 0.000 2.565 101 S HA 0.305 4.776 4.470 0.001 0.000 0.290 101 S C -0.730 173.852 174.600 -0.029 0.000 1.150 101 S CA -0.664 57.525 58.200 -0.019 0.000 1.058 101 S CB 1.430 64.603 63.200 -0.045 0.000 1.032 101 S HN 0.723 nan 8.310 nan 0.000 0.510 102 S N 2.068 117.751 115.700 -0.028 0.000 2.549 102 S HA 0.463 4.934 4.470 0.001 0.000 0.279 102 S C -0.136 174.437 174.600 -0.044 0.000 1.321 102 S CA -0.585 57.597 58.200 -0.030 0.000 1.054 102 S CB -0.206 62.980 63.200 -0.024 0.000 0.899 102 S HN 0.646 nan 8.310 nan 0.000 0.497 103 V N 3.147 123.033 119.914 -0.047 0.000 3.126 103 V HA 0.607 4.728 4.120 0.001 0.000 0.314 103 V C 0.432 176.503 176.094 -0.038 0.000 1.138 103 V CA -0.782 61.483 62.300 -0.058 0.000 1.034 103 V CB 1.842 33.610 31.823 -0.092 0.000 1.075 103 V HN 0.933 nan 8.190 nan 0.000 0.442 104 N N -0.291 118.388 118.700 -0.034 0.000 2.205 104 N HA 0.225 4.965 4.740 0.001 0.000 0.201 104 N C -0.779 174.722 175.510 -0.014 0.000 1.128 104 N CA 0.114 53.152 53.050 -0.020 0.000 0.867 104 N CB 0.446 38.924 38.487 -0.014 0.000 0.996 104 N HN 0.926 nan 8.380 nan 0.000 0.503 105 D N -0.470 119.920 120.400 -0.018 0.000 2.964 105 D HA 0.210 4.851 4.640 0.001 0.000 0.234 105 D C 1.498 177.798 176.300 -0.000 0.000 1.223 105 D CA -0.572 53.425 54.000 -0.004 0.000 0.889 105 D CB 1.745 42.548 40.800 0.006 0.000 1.609 105 D HN -0.020 nan 8.370 nan 0.000 0.523 106 I N 0.543 121.120 120.570 0.011 0.000 2.502 106 I HA -0.046 4.125 4.170 0.001 0.000 0.258 106 I C 1.645 177.789 176.117 0.046 0.000 1.172 106 I CA 1.078 62.392 61.300 0.023 0.000 1.430 106 I CB -0.525 37.490 38.000 0.025 0.000 1.086 106 I HN 0.400 nan 8.210 nan 0.000 0.440 107 G N 0.299 109.129 108.800 0.051 0.000 2.985 107 G HA2 -0.033 3.927 3.960 0.001 0.000 0.209 107 G HA3 -0.033 3.927 3.960 0.001 0.000 0.209 107 G C 0.857 175.832 174.900 0.125 0.000 1.165 107 G CA 0.118 45.275 45.100 0.095 0.000 0.776 107 G HN 0.322 nan 8.290 nan 0.000 0.541 108 D N -0.426 119.990 120.400 0.026 0.000 2.500 108 D HA 0.027 4.668 4.640 0.001 0.000 0.217 108 D C 1.447 177.592 176.300 -0.257 0.000 1.159 108 D CA -0.082 53.848 54.000 -0.116 0.000 0.828 108 D CB 0.602 41.323 40.800 -0.132 0.000 1.039 108 D HN 0.277 nan 8.370 nan 0.000 0.512 109 D N 0.936 121.281 120.400 -0.092 0.000 2.158 109 D HA -0.199 4.442 4.640 0.001 0.000 0.197 109 D C 2.072 178.326 176.300 -0.076 0.000 0.995 109 D CA 1.211 55.169 54.000 -0.071 0.000 0.846 109 D CB -0.216 40.594 40.800 0.016 0.000 0.941 109 D HN 0.384 nan 8.370 nan 0.000 0.456 110 W N 1.408 122.709 121.300 0.001 0.000 2.401 110 W HA -0.212 4.450 4.660 0.002 0.000 0.264 110 W C 0.762 177.282 176.519 0.001 0.000 1.209 110 W CA 1.135 58.480 57.345 -0.000 0.000 1.170 110 W CB -0.485 28.974 29.460 -0.002 0.000 1.134 110 W HN 0.252 nan 8.180 nan 0.000 0.587 111 K N -0.469 119.556 120.400 -0.626 0.000 2.438 111 K HA 0.474 4.795 4.320 0.001 0.000 0.206 111 K C 1.706 178.091 176.600 -0.358 0.000 1.081 111 K CA 0.487 56.341 56.287 -0.721 0.000 1.053 111 K CB -0.343 31.268 32.500 -1.481 0.000 0.908 111 K HN -0.096 nan 8.250 nan 0.000 0.556 112 A N 1.453 124.122 122.820 -0.252 0.000 2.272 112 A HA -0.003 4.318 4.320 0.001 0.000 0.213 112 A C 0.145 177.693 177.584 -0.060 0.000 1.183 112 A CA 0.857 52.813 52.037 -0.135 0.000 0.719 112 A CB -0.449 18.497 19.000 -0.090 0.000 0.771 112 A HN 0.342 nan 8.150 nan 0.000 0.484 113 T N -0.404 114.128 114.554 -0.037 0.000 2.991 113 T HA 0.524 4.874 4.350 0.001 0.000 0.303 113 T C -0.488 174.229 174.700 0.029 0.000 1.015 113 T CA -0.633 61.474 62.100 0.011 0.000 1.007 113 T CB 1.612 70.491 68.868 0.017 0.000 1.034 113 T HN 0.375 nan 8.240 nan 0.000 0.446 114 R N 0.969 121.508 120.500 0.065 0.000 2.643 114 R HA 0.892 5.232 4.340 0.001 0.000 0.272 114 R C -0.914 175.407 176.300 0.035 0.000 0.995 114 R CA -0.835 55.320 56.100 0.092 0.000 1.032 114 R CB 1.805 32.219 30.300 0.190 0.000 1.126 114 R HN 0.413 nan 8.270 nan 0.000 0.505 115 V N 0.418 120.248 119.914 -0.139 0.000 3.012 115 V HA 0.911 5.031 4.120 0.001 0.000 0.307 115 V C -0.875 174.669 176.094 -0.916 0.000 1.166 115 V CA -0.040 61.958 62.300 -0.505 0.000 0.974 115 V CB 2.062 33.696 31.823 -0.315 0.000 1.040 115 V HN 0.903 nan 8.190 nan 0.000 0.428 116 G N 4.315 112.015 108.800 -1.833 0.000 2.561 116 G HA2 0.559 4.520 3.960 0.001 0.000 0.310 116 G HA3 0.559 4.520 3.960 0.001 0.000 0.310 116 G C -1.144 172.978 174.900 -1.297 0.000 1.292 116 G CA -0.116 44.149 45.100 -1.392 0.000 0.811 116 G HN 1.265 nan 8.290 nan 0.000 0.482 117 I N -2.626 117.717 120.570 -0.379 0.000 3.474 117 I HA 0.844 5.015 4.170 0.001 0.000 0.294 117 I C -0.720 175.738 176.117 0.569 0.000 1.185 117 I CA -1.151 60.161 61.300 0.021 0.000 1.003 117 I CB 2.070 40.123 38.000 0.089 0.000 1.327 117 I HN 0.617 nan 8.210 nan 0.000 0.541 118 N N 0.346 119.352 118.700 0.511 0.000 2.846 118 N HA 0.484 5.225 4.740 0.001 0.000 0.248 118 N C -1.654 174.082 175.510 0.377 0.000 1.097 118 N CA -0.568 52.761 53.050 0.465 0.000 1.013 118 N CB 2.463 41.364 38.487 0.690 0.000 1.686 118 N HN 0.502 nan 8.380 nan 0.000 0.520 119 I N 2.263 122.907 120.570 0.123 0.000 2.378 119 I HA 0.491 4.662 4.170 0.001 0.000 0.291 119 I C -0.998 175.147 176.117 0.047 0.000 0.992 119 I CA -0.548 60.868 61.300 0.193 0.000 1.154 119 I CB 0.693 38.776 38.000 0.139 0.000 1.315 119 I HN 0.293 nan 8.210 nan 0.000 0.448 120 F N 3.310 123.387 119.950 0.212 0.000 2.492 120 F HA 0.685 5.213 4.527 0.001 0.000 0.327 120 F C 0.673 176.639 175.800 0.276 0.000 1.079 120 F CA -0.680 57.447 58.000 0.212 0.000 0.967 120 F CB 1.940 41.019 39.000 0.131 0.000 1.169 120 F HN 0.407 nan 8.300 nan 0.000 0.472 121 T N -0.823 114.042 114.554 0.519 0.000 2.693 121 T HA 0.657 5.008 4.350 0.001 0.000 0.278 121 T C -0.397 174.588 174.700 0.474 0.000 0.994 121 T CA -1.353 61.027 62.100 0.466 0.000 1.033 121 T CB 1.781 70.793 68.868 0.240 0.000 1.342 121 T HN 0.393 nan 8.240 nan 0.000 0.538 122 R N -0.441 120.160 120.500 0.168 0.000 2.758 122 R HA 0.708 5.049 4.340 0.001 0.000 0.265 122 R C -0.751 175.492 176.300 -0.095 0.000 1.016 122 R CA -0.869 55.143 56.100 -0.146 0.000 1.040 122 R CB 1.148 31.252 30.300 -0.326 0.000 1.152 122 R HN 0.445 nan 8.270 nan 0.000 0.503 123 L N 1.883 123.006 121.223 -0.166 0.000 2.344 123 L HA 0.506 4.847 4.340 0.001 0.000 0.272 123 L C 0.776 177.578 176.870 -0.113 0.000 1.035 123 L CA -0.893 53.884 54.840 -0.104 0.000 0.807 123 L CB 1.379 43.382 42.059 -0.094 0.000 1.237 123 L HN 0.571 nan 8.230 nan 0.000 0.442 124 R N 0.185 120.640 120.500 -0.076 0.000 2.574 124 R HA 0.601 4.942 4.340 0.001 0.000 0.266 124 R C -0.324 175.932 176.300 -0.073 0.000 1.157 124 R CA -0.490 55.568 56.100 -0.070 0.000 1.187 124 R CB 0.195 30.467 30.300 -0.047 0.000 1.179 124 R HN 0.634 nan 8.270 nan 0.000 0.600 125 T N 0.000 114.516 114.554 -0.064 0.000 3.816 125 T HA 0.000 4.351 4.350 0.001 0.000 0.228 125 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 125 T CB 0.000 68.838 68.868 -0.049 0.000 0.612 125 T HN 0.000 nan 8.240 nan 0.000 0.658