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 1ixx_1_F DATA FIRST_RESID 1 DATA SEQUENCE DcPSDWSSYE GHcYKPFSEP KNWADAENFc TQQHAGGHLV SFQSSEEADF DATA SEQUENCE VVKLAFQTFG HSIFWMGLSN VWNQCNWQWS NAAMLRYKAW AEESYcVYFK DATA SEQUENCE STNNKWRSRA cRMMAQFVcE FQA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.022 0.000 2.045 1 D CA 0.000 54.004 54.000 0.007 0.000 0.868 1 D CB 0.000 40.809 40.800 0.016 0.000 0.688 2 c N 2.609 121.230 118.600 0.036 0.000 2.319 2 c HA 0.650 5.212 4.570 -0.014 0.000 0.335 2 c C -1.950 172.212 174.090 0.121 0.000 1.274 2 c CA -1.207 55.163 56.329 0.068 0.000 1.806 2 c CB 0.379 42.947 42.510 0.095 0.000 2.329 2 c HN 0.543 nan 8.230 nan 0.000 0.524 3 P HA 0.073 nan 4.420 nan 0.000 0.265 3 P C 0.109 177.562 177.300 0.254 0.000 1.222 3 P CA 0.303 63.502 63.100 0.165 0.000 0.767 3 P CB 0.326 32.101 31.700 0.124 0.000 0.801 4 S N 2.798 118.606 115.700 0.179 0.000 2.986 4 S HA -0.038 4.423 4.470 -0.014 0.000 0.334 4 S C 0.540 175.250 174.600 0.183 0.000 0.946 4 S CA 0.530 58.825 58.200 0.159 0.000 1.968 4 S CB -0.892 62.372 63.200 0.106 0.000 1.320 4 S HN 0.717 nan 8.310 nan 0.000 0.662 5 D N -0.629 119.903 120.400 0.219 0.000 3.793 5 D HA -0.104 4.527 4.640 -0.014 0.000 0.463 5 D C -0.770 175.579 176.300 0.082 0.000 0.429 5 D CA -0.320 53.760 54.000 0.134 0.000 0.891 5 D CB -1.240 39.645 40.800 0.140 0.000 1.503 5 D HN 0.561 nan 8.370 nan 0.000 0.205 6 W N 2.208 123.543 121.300 0.060 0.000 2.512 6 W HA 0.715 5.365 4.660 -0.017 0.000 0.335 6 W C 0.382 176.941 176.519 0.067 0.000 1.088 6 W CA -0.225 57.157 57.345 0.062 0.000 1.236 6 W CB 1.810 31.316 29.460 0.077 0.000 1.307 6 W HN -0.227 nan 8.180 nan 0.000 0.567 7 S N 0.994 116.888 115.700 0.322 0.000 2.608 7 S HA 0.639 5.101 4.470 -0.014 0.000 0.291 7 S C -0.517 174.339 174.600 0.427 0.000 1.146 7 S CA -0.849 57.558 58.200 0.344 0.000 1.043 7 S CB 1.389 64.802 63.200 0.355 0.000 1.037 7 S HN 0.302 nan 8.310 nan 0.000 0.520 8 S N 1.578 117.476 115.700 0.329 0.000 2.475 8 S HA 0.625 5.086 4.470 -0.014 0.000 0.298 8 S C -1.360 173.268 174.600 0.045 0.000 1.119 8 S CA -0.557 57.764 58.200 0.201 0.000 1.085 8 S CB 0.759 64.007 63.200 0.079 0.000 1.028 8 S HN 0.664 nan 8.310 nan 0.000 0.489 9 Y N 1.239 121.470 120.300 -0.114 0.000 2.323 9 Y HA 0.261 4.798 4.550 -0.021 0.000 0.322 9 Y C -0.395 175.476 175.900 -0.049 0.000 1.133 9 Y CA -0.561 57.293 58.100 -0.411 0.000 1.093 9 Y CB 0.677 38.387 38.460 -1.250 0.000 1.203 9 Y HN 0.875 nan 8.280 nan 0.000 0.427 10 E N 4.534 124.348 120.200 -0.643 0.000 2.183 10 E HA -0.262 4.080 4.350 -0.014 0.000 0.196 10 E C 1.024 177.616 176.600 -0.013 0.000 1.364 10 E CA 1.213 57.384 56.400 -0.381 0.000 0.700 10 E CB -1.207 28.177 29.700 -0.526 0.000 1.106 10 E HN 1.320 nan 8.360 nan 0.000 0.347 11 G N 0.053 108.833 108.800 -0.033 0.000 2.155 11 G HA2 -0.331 3.621 3.960 -0.014 0.000 0.257 11 G HA3 -0.331 3.621 3.960 -0.014 0.000 0.257 11 G C -0.160 174.664 174.900 -0.126 0.000 0.983 11 G CA 0.888 45.964 45.100 -0.040 0.000 0.676 11 G HN 0.553 nan 8.290 nan 0.000 0.528 12 H N -1.427 117.586 119.070 -0.095 0.000 2.679 12 H HA 0.689 5.239 4.556 -0.011 0.000 0.367 12 H C -0.154 174.940 175.328 -0.391 0.000 1.162 12 H CA -0.293 55.595 56.048 -0.267 0.000 1.181 12 H CB 1.655 31.251 29.762 -0.278 0.000 1.693 12 H HN 0.278 nan 8.280 nan 0.000 0.538 13 c N 2.881 121.073 118.600 -0.681 0.000 2.329 13 c HA 0.519 5.080 4.570 -0.014 0.000 0.329 13 c C -0.912 172.909 174.090 -0.449 0.000 1.275 13 c CA -0.757 55.214 56.329 -0.596 0.000 1.726 13 c CB -1.064 40.664 42.510 -1.305 0.000 2.291 13 c HN 0.632 nan 8.230 nan 0.000 0.514 14 Y N 1.095 121.567 120.300 0.286 0.000 2.499 14 Y HA 0.688 5.230 4.550 -0.014 0.000 0.347 14 Y C 0.033 176.009 175.900 0.128 0.000 0.987 14 Y CA -0.873 57.421 58.100 0.323 0.000 1.044 14 Y CB 1.491 40.155 38.460 0.339 0.000 1.245 14 Y HN 0.574 nan 8.280 nan 0.000 0.461 15 K N 3.056 123.476 120.400 0.033 0.000 2.589 15 K HA 0.494 4.805 4.320 -0.014 0.000 0.253 15 K C -3.417 172.950 176.600 -0.390 0.000 0.974 15 K CA -1.798 54.204 56.287 -0.475 0.000 0.835 15 K CB 2.184 33.827 32.500 -1.429 0.000 1.272 15 K HN 0.206 nan 8.250 nan 0.000 0.444 16 P HA 0.354 nan 4.420 nan 0.000 0.282 16 P C -1.244 175.862 177.300 -0.324 0.000 1.249 16 P CA -0.331 62.666 63.100 -0.171 0.000 0.806 16 P CB 0.501 32.108 31.700 -0.156 0.000 0.984 17 F N 0.059 119.955 119.950 -0.091 0.000 2.532 17 F HA 0.337 4.855 4.527 -0.016 0.000 0.321 17 F C 1.656 177.189 175.800 -0.445 0.000 1.089 17 F CA -0.138 57.678 58.000 -0.307 0.000 0.926 17 F CB 1.666 40.091 39.000 -0.958 0.000 1.168 17 F HN 0.158 nan 8.300 nan 0.000 0.459 18 S N -0.327 115.070 115.700 -0.504 0.000 2.362 18 S HA -0.042 4.419 4.470 -0.014 0.000 0.221 18 S C 0.538 174.898 174.600 -0.399 0.000 1.032 18 S CA 0.581 58.290 58.200 -0.818 0.000 0.973 18 S CB -0.107 62.577 63.200 -0.860 0.000 0.849 18 S HN 0.472 nan 8.310 nan 0.000 0.465 19 E N 2.554 122.623 120.200 -0.219 0.000 2.406 19 E HA 0.113 4.454 4.350 -0.014 0.000 0.258 19 E C -2.573 174.008 176.600 -0.032 0.000 1.043 19 E CA -1.624 54.703 56.400 -0.122 0.000 0.929 19 E CB 0.419 30.066 29.700 -0.087 0.000 0.969 19 E HN 0.208 nan 8.360 nan 0.000 0.462 20 P HA 0.076 nan 4.420 nan 0.000 0.271 20 P C -0.585 176.705 177.300 -0.016 0.000 1.220 20 P CA 0.396 63.469 63.100 -0.044 0.000 0.768 20 P CB 0.662 32.295 31.700 -0.111 0.000 0.848 21 K N 1.810 122.222 120.400 0.020 0.000 2.509 21 K HA 0.379 4.690 4.320 -0.014 0.000 0.266 21 K C -0.205 176.441 176.600 0.076 0.000 0.987 21 K CA -1.012 55.239 56.287 -0.059 0.000 0.868 21 K CB 1.245 33.573 32.500 -0.287 0.000 1.421 21 K HN 0.365 nan 8.250 nan 0.000 0.444 22 N N -0.572 118.116 118.700 -0.020 0.000 2.381 22 N HA -0.001 4.730 4.740 -0.014 0.000 0.254 22 N C 0.547 175.844 175.510 -0.355 0.000 1.264 22 N CA -0.367 52.687 53.050 0.008 0.000 0.942 22 N CB 0.200 38.662 38.487 -0.042 0.000 1.190 22 N HN 0.737 nan 8.380 nan 0.000 0.495 23 W N 0.697 121.406 121.300 -0.984 0.000 2.315 23 W HA -0.168 4.482 4.660 -0.017 0.000 0.323 23 W C 2.241 178.346 176.519 -0.690 0.000 1.233 23 W CA 3.137 59.668 57.345 -1.357 0.000 1.267 23 W CB -0.723 27.882 29.460 -1.425 0.000 1.160 23 W HN 0.714 nan 8.180 nan 0.000 0.474 24 A N 0.389 123.138 122.820 -0.118 0.000 1.869 24 A HA -0.321 3.990 4.320 -0.014 0.000 0.218 24 A C 1.739 179.136 177.584 -0.311 0.000 1.203 24 A CA 2.519 54.499 52.037 -0.096 0.000 0.638 24 A CB -1.366 17.630 19.000 -0.008 0.000 0.831 24 A HN 0.367 nan 8.150 nan 0.000 0.450 25 D N -0.207 120.023 120.400 -0.285 0.000 2.123 25 D HA -0.083 4.548 4.640 -0.014 0.000 0.196 25 D C 2.226 178.282 176.300 -0.407 0.000 0.992 25 D CA 1.662 55.502 54.000 -0.268 0.000 0.833 25 D CB -0.534 40.139 40.800 -0.213 0.000 0.954 25 D HN 0.456 nan 8.370 nan 0.000 0.455 26 A N 0.771 123.172 122.820 -0.698 0.000 1.902 26 A HA -0.217 4.095 4.320 -0.014 0.000 0.217 26 A C 2.133 179.289 177.584 -0.714 0.000 1.181 26 A CA 2.007 53.376 52.037 -1.115 0.000 0.623 26 A CB -0.507 17.625 19.000 -1.448 0.000 0.818 26 A HN 0.198 nan 8.150 nan 0.000 0.443 27 E N 0.986 120.714 120.200 -0.786 0.000 2.051 27 E HA -0.223 4.118 4.350 -0.014 0.000 0.192 27 E C 1.762 178.207 176.600 -0.259 0.000 0.991 27 E CA 1.884 57.920 56.400 -0.606 0.000 0.799 27 E CB -0.546 28.540 29.700 -1.023 0.000 0.748 27 E HN 0.625 nan 8.360 nan 0.000 0.449 28 N N -0.815 117.746 118.700 -0.231 0.000 2.223 28 N HA -0.162 4.570 4.740 -0.014 0.000 0.185 28 N C 1.651 177.126 175.510 -0.058 0.000 1.016 28 N CA 1.318 54.299 53.050 -0.115 0.000 0.863 28 N CB -0.501 37.928 38.487 -0.097 0.000 0.983 28 N HN 0.292 nan 8.380 nan 0.000 0.429 29 F N 0.593 120.415 119.950 -0.213 0.000 2.113 29 F HA -0.124 4.393 4.527 -0.015 0.000 0.297 29 F C 2.177 177.924 175.800 -0.088 0.000 1.103 29 F CA 1.240 59.150 58.000 -0.150 0.000 1.248 29 F CB -0.650 38.241 39.000 -0.181 0.000 0.999 29 F HN 0.124 nan 8.300 nan 0.000 0.475 30 c N 0.579 119.255 118.600 0.126 0.000 2.413 30 c HA -0.211 4.351 4.570 -0.014 0.000 0.277 30 c C 2.956 177.052 174.090 0.011 0.000 1.265 30 c CA 1.760 58.173 56.329 0.140 0.000 1.752 30 c CB -1.746 40.911 42.510 0.244 0.000 1.998 30 c HN 0.733 nan 8.230 nan 0.000 0.489 31 T N -0.380 114.118 114.554 -0.093 0.000 2.746 31 T HA -0.240 4.102 4.350 -0.014 0.000 0.267 31 T C 1.522 176.124 174.700 -0.163 0.000 1.039 31 T CA 1.557 63.554 62.100 -0.171 0.000 1.142 31 T CB -0.521 68.235 68.868 -0.187 0.000 0.866 31 T HN 0.674 nan 8.240 nan 0.000 0.444 32 Q N 0.135 119.825 119.800 -0.184 0.000 2.435 32 Q HA 0.077 4.408 4.340 -0.014 0.000 0.207 32 Q C 2.237 178.102 176.000 -0.225 0.000 0.956 32 Q CA 0.606 56.287 55.803 -0.203 0.000 0.917 32 Q CB -0.103 28.506 28.738 -0.215 0.000 0.997 32 Q HN 0.442 nan 8.270 nan 0.000 0.497 33 Q N -0.490 119.185 119.800 -0.208 0.000 2.331 33 Q HA 0.040 4.372 4.340 -0.014 0.000 0.203 33 Q C -0.233 175.796 176.000 0.048 0.000 0.944 33 Q CA 0.856 56.629 55.803 -0.050 0.000 0.892 33 Q CB 0.540 29.340 28.738 0.104 0.000 0.983 33 Q HN 0.248 nan 8.270 nan 0.000 0.482 34 H N -2.412 116.522 119.070 -0.226 0.000 3.043 34 H HA 0.403 4.951 4.556 -0.014 0.000 0.317 34 H C -1.599 173.469 175.328 -0.433 0.000 1.321 34 H CA -0.279 55.474 56.048 -0.492 0.000 1.243 34 H CB 0.823 29.936 29.762 -1.082 0.000 1.924 34 H HN 0.009 nan 8.280 nan 0.000 0.527 35 A N 0.850 123.257 122.820 -0.689 0.000 2.522 35 A HA 0.411 4.722 4.320 -0.014 0.000 0.256 35 A C 1.437 178.951 177.584 -0.117 0.000 1.086 35 A CA 1.159 52.980 52.037 -0.360 0.000 0.763 35 A CB -0.890 17.863 19.000 -0.412 0.000 1.024 35 A HN 1.536 nan 8.150 nan 0.000 0.502 36 G N 2.019 110.764 108.800 -0.092 0.000 2.162 36 G HA2 -0.019 3.932 3.960 -0.014 0.000 0.260 36 G HA3 -0.019 3.932 3.960 -0.014 0.000 0.260 36 G C 0.851 175.764 174.900 0.021 0.000 0.976 36 G CA 0.525 45.626 45.100 0.002 0.000 0.655 36 G HN 1.965 nan 8.290 nan 0.000 0.533 37 G N -0.495 108.273 108.800 -0.054 0.000 2.441 37 G HA2 0.506 4.457 3.960 -0.014 0.000 0.243 37 G HA3 0.506 4.457 3.960 -0.014 0.000 0.243 37 G C -0.201 174.610 174.900 -0.148 0.000 1.281 37 G CA 0.260 45.400 45.100 0.067 0.000 0.854 37 G HN 0.514 nan 8.290 nan 0.000 0.560 38 H N -0.066 119.151 119.070 0.246 0.000 2.948 38 H HA 0.264 4.812 4.556 -0.014 0.000 0.315 38 H C -0.865 174.588 175.328 0.208 0.000 1.360 38 H CA -0.768 55.380 56.048 0.166 0.000 1.125 38 H CB 1.693 31.544 29.762 0.149 0.000 1.844 38 H HN 0.399 nan 8.280 nan 0.000 0.529 39 L N 1.312 122.702 121.223 0.278 0.000 2.439 39 L HA 0.094 4.425 4.340 -0.014 0.000 0.269 39 L C 0.504 177.531 176.870 0.261 0.000 1.179 39 L CA 0.164 55.133 54.840 0.215 0.000 0.828 39 L CB 0.642 42.682 42.059 -0.030 0.000 1.106 39 L HN 0.394 nan 8.230 nan 0.000 0.467 40 V N 4.620 124.719 119.914 0.307 0.000 2.644 40 V HA 0.125 4.236 4.120 -0.014 0.000 0.305 40 V C 0.235 176.388 176.094 0.098 0.000 1.053 40 V CA 0.542 63.021 62.300 0.297 0.000 1.186 40 V CB 0.644 32.706 31.823 0.399 0.000 0.895 40 V HN 1.001 nan 8.190 nan 0.000 0.490 41 S N 7.678 123.488 115.700 0.184 0.000 2.473 41 S HA 0.669 5.130 4.470 -0.014 0.000 0.307 41 S C -0.999 173.804 174.600 0.339 0.000 1.094 41 S CA -0.734 57.536 58.200 0.117 0.000 1.070 41 S CB 1.372 64.657 63.200 0.142 0.000 1.019 41 S HN 0.438 nan 8.310 nan 0.000 0.480 42 F N 2.172 122.203 119.950 0.135 0.000 2.391 42 F HA 0.483 5.002 4.527 -0.014 0.000 0.359 42 F C 1.182 177.093 175.800 0.185 0.000 1.122 42 F CA -1.127 56.964 58.000 0.151 0.000 1.120 42 F CB 1.524 40.651 39.000 0.212 0.000 1.142 42 F HN 0.649 nan 8.300 nan 0.000 0.483 43 Q N 1.043 121.025 119.800 0.303 0.000 2.352 43 Q HA 0.157 4.488 4.340 -0.014 0.000 0.212 43 Q C 0.039 176.131 176.000 0.153 0.000 0.888 43 Q CA 0.123 56.048 55.803 0.205 0.000 0.934 43 Q CB 0.660 29.484 28.738 0.143 0.000 1.093 43 Q HN 0.674 nan 8.270 nan 0.000 0.523 44 S N -3.357 112.419 115.700 0.128 0.000 2.656 44 S HA 0.369 4.831 4.470 -0.014 0.000 0.273 44 S C 0.350 174.943 174.600 -0.012 0.000 1.168 44 S CA -0.328 57.908 58.200 0.059 0.000 0.817 44 S CB 0.993 64.226 63.200 0.055 0.000 1.146 44 S HN -0.151 nan 8.310 nan 0.000 0.475 45 S N 0.313 115.989 115.700 -0.041 0.000 2.414 45 S HA -0.073 4.388 4.470 -0.014 0.000 0.227 45 S C 1.556 176.057 174.600 -0.166 0.000 1.022 45 S CA 1.358 59.499 58.200 -0.098 0.000 0.958 45 S CB -0.619 62.538 63.200 -0.072 0.000 0.797 45 S HN 0.707 nan 8.310 nan 0.000 0.493 46 E N 1.281 121.412 120.200 -0.115 0.000 2.152 46 E HA -0.155 4.186 4.350 -0.014 0.000 0.192 46 E C 1.889 178.281 176.600 -0.348 0.000 0.983 46 E CA 0.971 57.292 56.400 -0.131 0.000 0.818 46 E CB -0.574 29.140 29.700 0.023 0.000 0.758 46 E HN 0.810 nan 8.360 nan 0.000 0.467 47 E N 1.489 121.456 120.200 -0.388 0.000 2.107 47 E HA -0.073 4.268 4.350 -0.014 0.000 0.191 47 E C 2.086 178.240 176.600 -0.742 0.000 0.982 47 E CA 0.941 56.931 56.400 -0.684 0.000 0.809 47 E CB -0.059 29.488 29.700 -0.256 0.000 0.756 47 E HN 0.199 nan 8.360 nan 0.000 0.459 48 A N 1.373 123.707 122.820 -0.810 0.000 1.877 48 A HA -0.228 4.083 4.320 -0.014 0.000 0.216 48 A C 1.790 178.852 177.584 -0.870 0.000 1.186 48 A CA 2.006 53.234 52.037 -1.349 0.000 0.620 48 A CB -0.740 17.719 19.000 -0.902 0.000 0.822 48 A HN 0.311 nan 8.150 nan 0.000 0.443 49 D N -1.427 118.654 120.400 -0.531 0.000 2.178 49 D HA -0.108 4.523 4.640 -0.014 0.000 0.201 49 D C 1.506 177.583 176.300 -0.372 0.000 0.980 49 D CA 1.209 54.984 54.000 -0.376 0.000 0.842 49 D CB -0.289 40.367 40.800 -0.240 0.000 0.948 49 D HN 0.505 nan 8.370 nan 0.000 0.472 50 F N 0.837 120.438 119.950 -0.583 0.000 2.084 50 F HA -0.171 4.346 4.527 -0.017 0.000 0.296 50 F C 2.055 177.549 175.800 -0.509 0.000 1.111 50 F CA 1.027 58.692 58.000 -0.559 0.000 1.224 50 F CB -0.405 38.073 39.000 -0.870 0.000 0.991 50 F HN -0.182 nan 8.300 nan 0.000 0.471 51 V N -0.008 119.522 119.914 -0.639 0.000 2.295 51 V HA -0.297 3.815 4.120 -0.014 0.000 0.246 51 V C 2.441 178.224 176.094 -0.519 0.000 1.049 51 V CA 1.679 63.642 62.300 -0.561 0.000 1.024 51 V CB -0.974 30.689 31.823 -0.267 0.000 0.648 51 V HN 0.313 nan 8.190 nan 0.000 0.447 52 V N 1.251 120.811 119.914 -0.591 0.000 2.287 52 V HA -0.327 3.785 4.120 -0.014 0.000 0.248 52 V C 2.535 178.491 176.094 -0.230 0.000 1.053 52 V CA 2.642 64.689 62.300 -0.421 0.000 1.027 52 V CB -0.898 30.689 31.823 -0.395 0.000 0.646 52 V HN 0.788 nan 8.190 nan 0.000 0.447 53 K N 0.387 120.612 120.400 -0.292 0.000 2.148 53 K HA -0.167 4.144 4.320 -0.014 0.000 0.204 53 K C 2.159 178.615 176.600 -0.239 0.000 1.050 53 K CA 1.690 57.853 56.287 -0.206 0.000 0.942 53 K CB -0.443 31.924 32.500 -0.221 0.000 0.724 53 K HN 0.355 nan 8.250 nan 0.000 0.446 54 L N 1.677 122.629 121.223 -0.452 0.000 2.017 54 L HA -0.068 4.264 4.340 -0.014 0.000 0.208 54 L C 2.500 179.164 176.870 -0.343 0.000 1.073 54 L CA 2.148 56.701 54.840 -0.478 0.000 0.745 54 L CB -0.881 40.755 42.059 -0.705 0.000 0.894 54 L HN 0.297 nan 8.230 nan 0.000 0.432 55 A N -0.983 121.638 122.820 -0.332 0.000 1.883 55 A HA -0.266 4.045 4.320 -0.014 0.000 0.217 55 A C 2.302 179.764 177.584 -0.204 0.000 1.186 55 A CA 1.976 53.766 52.037 -0.412 0.000 0.624 55 A CB -1.264 17.279 19.000 -0.761 0.000 0.822 55 A HN 0.563 nan 8.150 nan 0.000 0.444 56 F N 0.577 120.424 119.950 -0.171 0.000 2.134 56 F HA -0.189 4.330 4.527 -0.013 0.000 0.299 56 F C 2.587 178.344 175.800 -0.072 0.000 1.097 56 F CA 2.182 60.160 58.000 -0.038 0.000 1.264 56 F CB -0.313 38.672 39.000 -0.025 0.000 1.001 56 F HN 0.303 nan 8.300 nan 0.000 0.479 57 Q N -0.821 118.999 119.800 0.034 0.000 2.181 57 Q HA -0.171 4.160 4.340 -0.014 0.000 0.205 57 Q C 1.971 177.845 176.000 -0.209 0.000 0.980 57 Q CA 2.106 57.876 55.803 -0.055 0.000 0.862 57 Q CB -0.318 28.363 28.738 -0.094 0.000 0.905 57 Q HN 0.406 nan 8.270 nan 0.000 0.429 58 T N -0.521 113.821 114.554 -0.353 0.000 2.901 58 T HA 0.006 4.348 4.350 -0.014 0.000 0.252 58 T C 0.556 174.823 174.700 -0.721 0.000 1.035 58 T CA 0.823 62.528 62.100 -0.658 0.000 1.142 58 T CB 0.101 68.388 68.868 -0.970 0.000 0.869 58 T HN 0.124 nan 8.240 nan 0.000 0.442 59 F N 0.688 120.582 119.950 -0.094 0.000 2.817 59 F HA 0.534 5.052 4.527 -0.015 0.000 0.319 59 F C 1.441 177.153 175.800 -0.148 0.000 1.136 59 F CA -0.803 57.155 58.000 -0.070 0.000 1.177 59 F CB -0.137 38.887 39.000 0.041 0.000 1.088 59 F HN 0.329 nan 8.300 nan 0.000 0.520 60 G N 0.640 109.274 108.800 -0.276 0.000 2.575 60 G HA2 -0.362 3.589 3.960 -0.014 0.000 0.267 60 G HA3 -0.362 3.589 3.960 -0.014 0.000 0.267 60 G C -0.348 174.293 174.900 -0.432 0.000 1.264 60 G CA -0.074 44.602 45.100 -0.706 0.000 0.935 60 G HN 0.536 nan 8.290 nan 0.000 0.568 61 H N 0.930 119.829 119.070 -0.284 0.000 3.157 61 H HA 0.581 5.129 4.556 -0.014 0.000 0.260 61 H C 0.533 175.894 175.328 0.055 0.000 1.232 61 H CA 1.275 57.369 56.048 0.077 0.000 1.488 61 H CB 0.048 29.894 29.762 0.140 0.000 1.548 61 H HN 0.807 nan 8.280 nan 0.000 0.487 62 S N 3.725 119.434 115.700 0.015 0.000 2.800 62 S HA 0.510 4.972 4.470 -0.014 0.000 0.293 62 S C -1.370 173.099 174.600 -0.220 0.000 1.209 62 S CA -0.665 57.435 58.200 -0.166 0.000 0.884 62 S CB 0.575 63.555 63.200 -0.366 0.000 1.244 62 S HN 0.598 nan 8.310 nan 0.000 0.540 63 I N -0.272 119.974 120.570 -0.541 0.000 2.569 63 I HA 0.803 4.964 4.170 -0.014 0.000 0.296 63 I C -1.758 173.832 176.117 -0.878 0.000 1.028 63 I CA -0.793 60.248 61.300 -0.433 0.000 1.082 63 I CB 1.642 39.384 38.000 -0.430 0.000 1.264 63 I HN 0.416 nan 8.210 nan 0.000 0.429 64 F N 2.756 122.360 119.950 -0.577 0.000 2.565 64 F HA 0.513 5.032 4.527 -0.013 0.000 0.313 64 F C -0.644 174.901 175.800 -0.424 0.000 1.091 64 F CA -0.705 56.945 58.000 -0.584 0.000 0.915 64 F CB 1.264 39.807 39.000 -0.762 0.000 1.208 64 F HN 0.516 nan 8.300 nan 0.000 0.453 65 W N 3.087 124.450 121.300 0.105 0.000 2.202 65 W HA 0.603 5.253 4.660 -0.017 0.000 0.332 65 W C -0.022 176.592 176.519 0.157 0.000 1.263 65 W CA -0.507 56.930 57.345 0.153 0.000 1.223 65 W CB 0.635 30.145 29.460 0.084 0.000 1.128 65 W HN 0.262 nan 8.180 nan 0.000 0.573 66 M N 1.485 121.345 119.600 0.433 0.000 2.762 66 M HA 0.380 4.852 4.480 -0.014 0.000 0.306 66 M C 1.102 177.564 176.300 0.270 0.000 1.223 66 M CA -0.712 54.668 55.300 0.133 0.000 0.896 66 M CB 1.442 33.880 32.600 -0.269 0.000 1.684 66 M HN 0.633 nan 8.290 nan 0.000 0.491 67 G N 1.233 110.123 108.800 0.150 0.000 3.397 67 G HA2 0.364 4.315 3.960 -0.014 0.000 0.248 67 G HA3 0.364 4.315 3.960 -0.014 0.000 0.248 67 G C -0.767 174.318 174.900 0.308 0.000 1.284 67 G CA 0.159 45.438 45.100 0.299 0.000 1.570 67 G HN 0.293 nan 8.290 nan 0.000 0.587 68 L N 1.734 123.078 121.223 0.203 0.000 2.349 68 L HA 0.635 4.967 4.340 -0.014 0.000 0.278 68 L C 0.077 176.677 176.870 -0.451 0.000 0.996 68 L CA -0.627 54.153 54.840 -0.099 0.000 0.825 68 L CB 1.960 43.920 42.059 -0.166 0.000 1.243 68 L HN 0.153 nan 8.230 nan 0.000 0.412 69 S N 2.185 117.428 115.700 -0.762 0.000 2.709 69 S HA 0.594 5.056 4.470 -0.014 0.000 0.302 69 S C -0.238 173.958 174.600 -0.674 0.000 1.127 69 S CA -0.767 56.740 58.200 -1.155 0.000 0.905 69 S CB 1.475 63.409 63.200 -2.110 0.000 1.151 69 S HN 0.561 nan 8.310 nan 0.000 0.510 70 N N 0.447 118.786 118.700 -0.602 0.000 2.698 70 N HA -0.143 4.588 4.740 -0.014 0.000 0.258 70 N C 1.237 176.536 175.510 -0.352 0.000 0.978 70 N CA 0.853 53.666 53.050 -0.395 0.000 0.777 70 N CB -1.896 36.402 38.487 -0.316 0.000 0.907 70 N HN 1.040 nan 8.380 nan 0.000 0.543 71 V N -3.598 116.016 119.914 -0.499 0.000 2.380 71 V HA -0.163 3.948 4.120 -0.014 0.000 0.251 71 V C 1.578 177.407 176.094 -0.442 0.000 1.063 71 V CA 1.628 63.578 62.300 -0.583 0.000 1.055 71 V CB -0.354 30.942 31.823 -0.877 0.000 0.657 71 V HN 0.471 nan 8.190 nan 0.000 0.455 72 W N 0.279 121.614 121.300 0.059 0.000 2.998 72 W HA 0.374 5.023 4.660 -0.018 0.000 0.336 72 W C 1.876 178.518 176.519 0.205 0.000 1.112 72 W CA -0.236 57.186 57.345 0.130 0.000 1.682 72 W CB -1.176 28.438 29.460 0.258 0.000 1.065 72 W HN 0.366 nan 8.180 nan 0.000 0.570 73 N N 1.507 120.304 118.700 0.162 0.000 2.192 73 N HA -0.221 4.511 4.740 -0.014 0.000 0.188 73 N C 1.777 177.344 175.510 0.096 0.000 1.013 73 N CA 1.949 55.013 53.050 0.023 0.000 0.863 73 N CB -0.346 38.071 38.487 -0.118 0.000 0.990 73 N HN 0.134 nan 8.380 nan 0.000 0.430 74 Q N -0.198 119.664 119.800 0.103 0.000 2.220 74 Q HA 0.204 4.535 4.340 -0.014 0.000 0.205 74 Q C -0.062 176.005 176.000 0.113 0.000 0.865 74 Q CA -0.058 55.797 55.803 0.088 0.000 0.960 74 Q CB -0.587 28.169 28.738 0.029 0.000 1.097 74 Q HN 0.234 nan 8.270 nan 0.000 0.493 75 C N 1.828 121.227 119.300 0.164 0.000 2.553 75 C HA 0.277 4.728 4.460 -0.014 0.000 0.345 75 C C 0.873 175.874 174.990 0.017 0.000 1.369 75 C CA -0.487 58.537 59.018 0.009 0.000 2.447 75 C CB -0.123 27.497 27.740 -0.200 0.000 2.358 75 C HN 0.550 nan 8.230 nan 0.000 0.676 76 N N 0.119 118.758 118.700 -0.102 0.000 2.767 76 N HA 0.237 4.968 4.740 -0.014 0.000 0.238 76 N C -1.432 174.032 175.510 -0.076 0.000 1.083 76 N CA -0.283 52.755 53.050 -0.021 0.000 0.964 76 N CB -0.002 38.471 38.487 -0.023 0.000 1.252 76 N HN 0.555 nan 8.380 nan 0.000 0.512 77 W N 2.264 123.576 121.300 0.019 0.000 2.345 77 W HA 0.313 4.966 4.660 -0.012 0.000 0.308 77 W C 0.653 177.131 176.519 -0.068 0.000 1.273 77 W CA -0.485 56.850 57.345 -0.016 0.000 1.243 77 W CB 0.657 30.154 29.460 0.062 0.000 1.260 77 W HN 0.262 nan 8.180 nan 0.000 0.509 78 Q N 3.337 123.187 119.800 0.084 0.000 2.372 78 Q HA 0.275 4.607 4.340 -0.014 0.000 0.273 78 Q C -1.370 174.634 176.000 0.007 0.000 1.078 78 Q CA -0.918 54.916 55.803 0.051 0.000 0.806 78 Q CB 1.403 30.179 28.738 0.064 0.000 1.332 78 Q HN 0.572 nan 8.270 nan 0.000 0.435 79 W N 1.847 123.209 121.300 0.104 0.000 2.272 79 W HA 0.086 4.738 4.660 -0.013 0.000 0.318 79 W C 1.730 178.280 176.519 0.052 0.000 1.255 79 W CA 0.039 57.427 57.345 0.072 0.000 1.200 79 W CB 1.276 30.767 29.460 0.052 0.000 1.170 79 W HN 0.807 nan 8.180 nan 0.000 0.549 80 S N 0.787 116.657 115.700 0.284 0.000 2.440 80 S HA -0.299 4.162 4.470 -0.014 0.000 0.238 80 S C 1.308 175.993 174.600 0.142 0.000 1.010 80 S CA 1.580 59.879 58.200 0.165 0.000 0.972 80 S CB -0.365 62.910 63.200 0.125 0.000 0.774 80 S HN 0.682 nan 8.310 nan 0.000 0.501 81 N N 1.553 120.355 118.700 0.170 0.000 2.370 81 N HA 0.235 4.966 4.740 -0.014 0.000 0.198 81 N C 0.813 176.385 175.510 0.104 0.000 1.156 81 N CA 0.597 53.707 53.050 0.100 0.000 0.839 81 N CB -0.158 38.359 38.487 0.050 0.000 0.989 81 N HN 0.701 nan 8.380 nan 0.000 0.468 82 A N -1.467 121.441 122.820 0.148 0.000 2.861 82 A HA -0.154 4.158 4.320 -0.014 0.000 0.261 82 A C 0.749 178.420 177.584 0.146 0.000 1.351 82 A CA 0.814 52.932 52.037 0.135 0.000 0.904 82 A CB -2.255 16.796 19.000 0.085 0.000 1.076 82 A HN 0.972 nan 8.150 nan 0.000 0.729 83 A N -0.028 122.901 122.820 0.182 0.000 2.401 83 A HA 0.609 4.920 4.320 -0.014 0.000 0.259 83 A C 0.678 178.423 177.584 0.268 0.000 1.103 83 A CA 0.141 52.260 52.037 0.137 0.000 0.789 83 A CB 0.025 19.008 19.000 -0.029 0.000 1.035 83 A HN 0.827 nan 8.150 nan 0.000 0.491 84 M N 1.996 121.708 119.600 0.187 0.000 2.252 84 M HA 0.018 4.490 4.480 -0.014 0.000 0.348 84 M C -0.103 176.381 176.300 0.307 0.000 1.334 84 M CA -0.005 55.420 55.300 0.208 0.000 1.071 84 M CB 0.075 32.756 32.600 0.135 0.000 1.763 84 M HN 0.626 nan 8.290 nan 0.000 0.452 85 L N 5.783 127.197 121.223 0.319 0.000 2.363 85 L HA 0.149 4.481 4.340 -0.014 0.000 0.286 85 L C 0.591 177.609 176.870 0.247 0.000 1.106 85 L CA 0.832 55.881 54.840 0.349 0.000 0.859 85 L CB -0.216 41.968 42.059 0.208 0.000 1.223 85 L HN 0.677 nan 8.230 nan 0.000 0.446 86 R N 3.026 123.679 120.500 0.255 0.000 2.086 86 R HA 0.113 4.444 4.340 -0.014 0.000 0.194 86 R C -0.353 176.062 176.300 0.192 0.000 1.312 86 R CA -0.321 55.891 56.100 0.187 0.000 1.145 86 R CB -0.146 30.248 30.300 0.157 0.000 1.050 86 R HN 0.483 nan 8.270 nan 0.000 0.479 87 Y N 3.462 123.824 120.300 0.103 0.000 2.526 87 Y HA 0.024 4.565 4.550 -0.014 0.000 0.330 87 Y C -0.528 175.416 175.900 0.073 0.000 1.156 87 Y CA 0.271 58.414 58.100 0.071 0.000 1.419 87 Y CB 0.463 38.946 38.460 0.037 0.000 1.250 87 Y HN -0.202 nan 8.280 nan 0.000 0.540 88 K N 4.719 124.803 120.400 -0.527 0.000 2.328 88 K HA 0.774 5.085 4.320 -0.014 0.000 0.246 88 K C -1.125 175.034 176.600 -0.735 0.000 0.955 88 K CA -0.677 55.320 56.287 -0.483 0.000 0.817 88 K CB 2.015 34.471 32.500 -0.073 0.000 1.208 88 K HN 0.610 nan 8.250 nan 0.000 0.432 89 A N 1.959 124.369 122.820 -0.684 0.000 3.339 89 A HA 0.250 4.561 4.320 -0.014 0.000 0.219 89 A C -1.507 175.892 177.584 -0.308 0.000 0.974 89 A CA -0.750 51.046 52.037 -0.403 0.000 1.050 89 A CB -0.221 18.638 19.000 -0.236 0.000 1.271 89 A HN 0.643 nan 8.150 nan 0.000 0.565 90 W N 0.201 121.421 121.300 -0.133 0.000 2.303 90 W HA 0.435 5.086 4.660 -0.014 0.000 0.318 90 W C 1.251 177.742 176.519 -0.047 0.000 1.362 90 W CA 0.369 57.653 57.345 -0.102 0.000 1.234 90 W CB 0.879 30.261 29.460 -0.129 0.000 1.248 90 W HN 0.521 nan 8.180 nan 0.000 0.546 91 A N 2.178 125.116 122.820 0.197 0.000 1.897 91 A HA -0.057 4.255 4.320 -0.014 0.000 0.215 91 A C 0.740 178.404 177.584 0.134 0.000 1.181 91 A CA 1.067 53.186 52.037 0.136 0.000 0.620 91 A CB -0.095 18.980 19.000 0.125 0.000 0.821 91 A HN 0.550 nan 8.150 nan 0.000 0.443 92 E N -0.857 119.455 120.200 0.186 0.000 2.210 92 E HA 0.251 4.593 4.350 -0.014 0.000 0.266 92 E C 0.062 176.695 176.600 0.056 0.000 0.883 92 E CA -0.365 56.082 56.400 0.078 0.000 0.761 92 E CB 1.751 31.455 29.700 0.007 0.000 1.156 92 E HN 0.469 nan 8.360 nan 0.000 0.412 93 E N 1.778 121.949 120.200 -0.049 0.000 2.023 93 E HA -0.137 4.204 4.350 -0.014 0.000 0.196 93 E C 0.035 176.524 176.600 -0.185 0.000 1.003 93 E CA 1.183 57.510 56.400 -0.122 0.000 0.809 93 E CB 0.326 29.954 29.700 -0.120 0.000 0.755 93 E HN 0.473 nan 8.360 nan 0.000 0.449 94 S N -1.938 113.656 115.700 -0.175 0.000 2.547 94 S HA 0.415 4.876 4.470 -0.014 0.000 0.270 94 S C -1.325 173.149 174.600 -0.210 0.000 1.150 94 S CA -1.042 57.069 58.200 -0.149 0.000 0.850 94 S CB 0.713 63.776 63.200 -0.227 0.000 1.118 94 S HN 0.124 nan 8.310 nan 0.000 0.461 95 Y N -0.178 119.988 120.300 -0.223 0.000 2.457 95 Y HA 0.730 5.271 4.550 -0.014 0.000 0.333 95 Y C 0.486 176.141 175.900 -0.410 0.000 1.119 95 Y CA -0.644 57.308 58.100 -0.246 0.000 1.143 95 Y CB 1.635 39.916 38.460 -0.300 0.000 1.230 95 Y HN 0.977 nan 8.280 nan 0.000 0.469 96 c N 1.327 119.869 118.600 -0.096 0.000 2.848 96 c HA 0.753 5.315 4.570 -0.014 0.000 0.317 96 c C -0.480 173.724 174.090 0.188 0.000 1.260 96 c CA -1.031 55.176 56.329 -0.202 0.000 1.656 96 c CB 1.704 43.899 42.510 -0.526 0.000 2.174 96 c HN 0.537 nan 8.230 nan 0.000 0.479 97 V N 2.124 122.120 119.914 0.136 0.000 2.539 97 V HA 0.574 4.685 4.120 -0.014 0.000 0.292 97 V C -0.625 175.708 176.094 0.398 0.000 1.045 97 V CA -0.260 62.149 62.300 0.182 0.000 0.945 97 V CB 0.888 32.655 31.823 -0.094 0.000 0.993 97 V HN 0.907 nan 8.190 nan 0.000 0.464 98 Y N 3.449 123.842 120.300 0.155 0.000 2.644 98 Y HA 0.871 5.414 4.550 -0.011 0.000 0.338 98 Y C -1.179 174.794 175.900 0.121 0.000 1.119 98 Y CA -2.139 55.999 58.100 0.064 0.000 1.060 98 Y CB 1.704 40.025 38.460 -0.231 0.000 1.294 98 Y HN 0.565 nan 8.280 nan 0.000 0.472 99 F N -0.050 119.983 119.950 0.139 0.000 2.577 99 F HA 0.777 5.298 4.527 -0.009 0.000 0.318 99 F C -1.095 174.893 175.800 0.315 0.000 1.065 99 F CA -1.631 56.430 58.000 0.101 0.000 0.929 99 F CB 2.053 41.179 39.000 0.211 0.000 1.237 99 F HN 0.621 nan 8.300 nan 0.000 0.468 100 K N 0.961 121.624 120.400 0.439 0.000 2.185 100 K HA 0.328 4.640 4.320 -0.014 0.000 0.269 100 K C 0.571 177.454 176.600 0.472 0.000 0.987 100 K CA -0.320 56.177 56.287 0.349 0.000 0.865 100 K CB 1.616 34.244 32.500 0.214 0.000 1.090 100 K HN 0.879 nan 8.250 nan 0.000 0.450 101 S N 1.071 117.056 115.700 0.475 0.000 2.641 101 S HA -0.124 4.337 4.470 -0.014 0.000 0.239 101 S C 1.205 175.989 174.600 0.306 0.000 0.972 101 S CA 1.245 59.730 58.200 0.474 0.000 0.954 101 S CB -0.698 62.822 63.200 0.534 0.000 0.767 101 S HN 0.806 nan 8.310 nan 0.000 0.539 102 T N -0.790 113.870 114.554 0.177 0.000 3.054 102 T HA 0.185 4.527 4.350 -0.014 0.000 0.259 102 T C 0.425 175.140 174.700 0.025 0.000 1.092 102 T CA 0.351 62.493 62.100 0.069 0.000 1.121 102 T CB -0.518 68.406 68.868 0.094 0.000 0.912 102 T HN 0.718 nan 8.240 nan 0.000 0.489 103 N N 0.886 119.631 118.700 0.074 0.000 3.116 103 N HA 0.196 4.927 4.740 -0.014 0.000 0.244 103 N C -0.757 174.786 175.510 0.056 0.000 1.485 103 N CA -0.762 52.305 53.050 0.030 0.000 0.884 103 N CB 0.134 38.639 38.487 0.032 0.000 1.415 103 N HN -0.005 nan 8.380 nan 0.000 0.524 104 N N -0.675 118.028 118.700 0.005 0.000 2.362 104 N HA 0.021 4.752 4.740 -0.014 0.000 0.204 104 N C -0.688 174.968 175.510 0.243 0.000 1.166 104 N CA -0.012 53.058 53.050 0.035 0.000 0.831 104 N CB 0.031 38.452 38.487 -0.110 0.000 1.008 104 N HN 0.358 nan 8.380 nan 0.000 0.472 105 K N 0.815 121.340 120.400 0.208 0.000 2.382 105 K HA 0.034 4.346 4.320 -0.014 0.000 0.275 105 K C -0.252 176.594 176.600 0.409 0.000 1.009 105 K CA -0.124 56.303 56.287 0.233 0.000 0.970 105 K CB 0.403 32.979 32.500 0.127 0.000 0.934 105 K HN 0.186 nan 8.250 nan 0.000 0.479 106 W N 3.014 124.349 121.300 0.059 0.000 2.315 106 W HA 0.313 4.972 4.660 -0.001 0.000 0.316 106 W C 0.562 177.045 176.519 -0.059 0.000 1.211 106 W CA -0.500 56.867 57.345 0.036 0.000 1.201 106 W CB 0.349 29.855 29.460 0.075 0.000 1.184 106 W HN 0.341 nan 8.180 nan 0.000 0.544 107 R N 1.447 121.916 120.500 -0.051 0.000 2.795 107 R HA 0.644 4.975 4.340 -0.014 0.000 0.275 107 R C -0.464 175.782 176.300 -0.090 0.000 0.981 107 R CA -1.013 54.959 56.100 -0.214 0.000 0.917 107 R CB 1.924 31.833 30.300 -0.651 0.000 1.202 107 R HN 0.402 nan 8.270 nan 0.000 0.469 108 S N 1.205 117.046 115.700 0.234 0.000 2.565 108 S HA 0.666 5.127 4.470 -0.014 0.000 0.290 108 S C -0.302 174.697 174.600 0.666 0.000 1.150 108 S CA -0.920 57.538 58.200 0.431 0.000 1.058 108 S CB 2.199 65.653 63.200 0.423 0.000 1.032 108 S HN 0.687 nan 8.310 nan 0.000 0.510 109 R N 0.422 121.321 120.500 0.665 0.000 2.604 109 R HA 0.578 4.909 4.340 -0.014 0.000 0.270 109 R C -1.088 175.383 176.300 0.285 0.000 1.052 109 R CA -0.721 55.656 56.100 0.462 0.000 0.902 109 R CB 1.652 32.024 30.300 0.119 0.000 1.233 109 R HN 0.965 nan 8.270 nan 0.000 0.455 110 A N 2.418 125.178 122.820 -0.101 0.000 2.524 110 A HA 0.109 4.420 4.320 -0.014 0.000 0.250 110 A C 1.144 178.688 177.584 -0.066 0.000 1.078 110 A CA -0.281 51.483 52.037 -0.456 0.000 0.761 110 A CB -0.255 18.467 19.000 -0.462 0.000 1.012 110 A HN 1.000 nan 8.150 nan 0.000 0.500 111 c N 1.563 120.061 118.600 -0.170 0.000 2.401 111 c HA -0.170 4.392 4.570 -0.014 0.000 0.286 111 c C 2.530 176.557 174.090 -0.104 0.000 1.332 111 c CA 1.310 57.517 56.329 -0.202 0.000 1.795 111 c CB -1.630 40.677 42.510 -0.338 0.000 1.922 111 c HN 1.016 nan 8.230 nan 0.000 0.520 112 R N 0.358 120.818 120.500 -0.068 0.000 2.276 112 R HA 0.124 4.455 4.340 -0.014 0.000 0.203 112 R C 0.841 177.160 176.300 0.033 0.000 1.017 112 R CA 0.587 56.666 56.100 -0.036 0.000 1.010 112 R CB -0.251 30.015 30.300 -0.056 0.000 0.900 112 R HN 0.396 nan 8.270 nan 0.000 0.469 113 M N 0.990 120.655 119.600 0.107 0.000 2.197 113 M HA 0.243 4.714 4.480 -0.014 0.000 0.305 113 M C 0.227 176.657 176.300 0.216 0.000 1.162 113 M CA -0.443 54.925 55.300 0.114 0.000 1.099 113 M CB 0.861 33.492 32.600 0.051 0.000 1.430 113 M HN 0.003 nan 8.290 nan 0.000 0.481 114 M N 1.018 120.649 119.600 0.052 0.000 2.288 114 M HA 0.661 5.133 4.480 -0.014 0.000 0.334 114 M C -0.289 175.893 176.300 -0.198 0.000 1.150 114 M CA -0.240 55.066 55.300 0.010 0.000 1.118 114 M CB 0.938 33.500 32.600 -0.063 0.000 1.501 114 M HN 0.832 nan 8.290 nan 0.000 0.462 115 A N 1.929 124.605 122.820 -0.240 0.000 2.583 115 A HA 0.525 4.836 4.320 -0.014 0.000 0.292 115 A C -1.085 176.303 177.584 -0.327 0.000 1.045 115 A CA -0.813 50.853 52.037 -0.618 0.000 0.672 115 A CB 1.292 19.381 19.000 -1.519 0.000 1.283 115 A HN 0.752 nan 8.150 nan 0.000 0.419 116 Q N -0.782 118.749 119.800 -0.448 0.000 2.189 116 Q HA 0.793 5.124 4.340 -0.014 0.000 0.193 116 Q C -0.728 175.406 176.000 0.224 0.000 1.034 116 Q CA -0.158 55.538 55.803 -0.179 0.000 1.062 116 Q CB 0.754 29.126 28.738 -0.610 0.000 1.118 116 Q HN 0.957 nan 8.270 nan 0.000 0.569 117 F N -3.373 116.694 119.950 0.195 0.000 2.741 117 F HA 0.681 5.199 4.527 -0.016 0.000 0.313 117 F C -1.655 174.449 175.800 0.506 0.000 1.153 117 F CA -1.298 56.919 58.000 0.361 0.000 0.931 117 F CB 0.574 39.734 39.000 0.267 0.000 1.335 117 F HN 0.157 nan 8.300 nan 0.000 0.460 118 V N 0.864 121.115 119.914 0.561 0.000 2.588 118 V HA 0.603 4.715 4.120 -0.014 0.000 0.304 118 V C -0.587 175.831 176.094 0.540 0.000 1.042 118 V CA -0.716 61.857 62.300 0.455 0.000 0.877 118 V CB 1.348 33.424 31.823 0.423 0.000 0.996 118 V HN 1.129 nan 8.190 nan 0.000 0.425 119 c N 3.512 122.447 118.600 0.558 0.000 2.401 119 c HA 0.946 5.507 4.570 -0.014 0.000 0.356 119 c C 0.029 174.478 174.090 0.597 0.000 1.192 119 c CA -0.464 56.218 56.329 0.588 0.000 2.028 119 c CB 1.302 44.217 42.510 0.675 0.000 2.344 119 c HN 1.107 nan 8.230 nan 0.000 0.525 120 E N 0.464 121.008 120.200 0.574 0.000 2.407 120 E HA 0.793 5.134 4.350 -0.014 0.000 0.279 120 E C -1.402 175.407 176.600 0.348 0.000 1.012 120 E CA -0.609 55.999 56.400 0.347 0.000 0.800 120 E CB 1.565 31.307 29.700 0.070 0.000 1.276 120 E HN 0.641 nan 8.360 nan 0.000 0.452 121 F N -1.148 118.828 119.950 0.043 0.000 2.711 121 F HA 0.479 4.999 4.527 -0.012 0.000 0.313 121 F C -1.539 174.162 175.800 -0.165 0.000 1.141 121 F CA -1.112 56.862 58.000 -0.044 0.000 0.941 121 F CB 1.676 40.551 39.000 -0.208 0.000 1.349 121 F HN 0.555 nan 8.300 nan 0.000 0.464 122 Q N 1.788 121.634 119.800 0.076 0.000 2.290 122 Q HA 0.764 5.096 4.340 -0.014 0.000 0.259 122 Q C -1.017 174.970 176.000 -0.021 0.000 0.941 122 Q CA -0.413 55.207 55.803 -0.305 0.000 0.912 122 Q CB 1.568 30.129 28.738 -0.294 0.000 1.244 122 Q HN 1.329 nan 8.270 nan 0.000 0.441 123 A N 0.000 122.741 122.820 -0.132 0.000 2.254 123 A HA 0.000 4.311 4.320 -0.014 0.000 0.244 123 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 123 A CB 0.000 19.121 19.000 0.202 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486