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 1x2t_1_B 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 0.000 176.326 176.300 0.043 0.000 2.045 1 D CA 0.000 54.023 54.000 0.039 0.000 0.868 1 D CB 0.000 40.831 40.800 0.051 0.000 0.688 2 c N 0.639 119.269 118.600 0.051 0.000 2.563 2 c HA 0.432 5.001 4.570 -0.001 0.000 0.358 2 c C -1.766 172.378 174.090 0.091 0.000 1.336 2 c CA -0.694 55.659 56.329 0.040 0.000 2.454 2 c CB -0.310 42.226 42.510 0.044 0.000 2.448 2 c HN 0.414 nan 8.230 nan 0.000 0.670 3 P HA 0.031 nan 4.420 nan 0.000 0.268 3 P C 0.658 178.103 177.300 0.242 0.000 1.208 3 P CA 0.416 63.601 63.100 0.142 0.000 0.777 3 P CB 0.450 32.208 31.700 0.097 0.000 0.875 4 S N 0.861 116.680 115.700 0.199 0.000 2.420 4 S HA -0.213 4.256 4.470 -0.001 0.000 0.237 4 S C 1.142 175.862 174.600 0.200 0.000 1.023 4 S CA 1.651 59.954 58.200 0.171 0.000 0.991 4 S CB -0.863 62.410 63.200 0.121 0.000 0.792 4 S HN 0.609 nan 8.310 nan 0.000 0.488 5 D N -1.244 119.336 120.400 0.300 0.000 2.339 5 D HA 0.091 4.730 4.640 -0.001 0.000 0.217 5 D C -0.149 176.253 176.300 0.171 0.000 1.050 5 D CA -0.207 53.916 54.000 0.205 0.000 0.856 5 D CB -0.316 40.586 40.800 0.171 0.000 0.922 5 D HN 0.525 nan 8.370 nan 0.000 0.518 6 W N 0.736 122.082 121.300 0.075 0.000 2.671 6 W HA 0.567 5.226 4.660 -0.001 0.000 0.360 6 W C 0.023 176.601 176.519 0.097 0.000 1.128 6 W CA -0.811 56.586 57.345 0.087 0.000 1.184 6 W CB 1.239 30.761 29.460 0.103 0.000 1.415 6 W HN -0.391 nan 8.180 nan 0.000 0.604 7 S N 0.497 116.441 115.700 0.407 0.000 2.503 7 S HA 0.571 5.040 4.470 -0.001 0.000 0.301 7 S C -0.490 174.401 174.600 0.486 0.000 1.087 7 S CA -0.890 57.544 58.200 0.392 0.000 1.042 7 S CB 1.350 64.764 63.200 0.358 0.000 1.043 7 S HN 0.344 nan 8.310 nan 0.000 0.489 8 S N 1.937 117.847 115.700 0.351 0.000 2.541 8 S HA 0.707 5.176 4.470 -0.001 0.000 0.283 8 S C -1.114 173.498 174.600 0.019 0.000 1.196 8 S CA -0.599 57.725 58.200 0.207 0.000 1.062 8 S CB 0.728 63.981 63.200 0.088 0.000 1.009 8 S HN 0.739 nan 8.310 nan 0.000 0.502 9 Y N 0.888 121.091 120.300 -0.161 0.000 2.323 9 Y HA 0.291 4.840 4.550 -0.001 0.000 0.322 9 Y C -0.330 175.471 175.900 -0.166 0.000 1.133 9 Y CA -0.567 57.238 58.100 -0.491 0.000 1.093 9 Y CB 0.857 38.628 38.460 -1.149 0.000 1.203 9 Y HN 1.012 nan 8.280 nan 0.000 0.427 10 E N 4.503 124.233 120.200 -0.784 0.000 2.238 10 E HA -0.279 4.070 4.350 -0.001 0.000 0.219 10 E C 1.100 177.563 176.600 -0.229 0.000 1.275 10 E CA 1.240 57.295 56.400 -0.575 0.000 0.714 10 E CB -1.213 27.991 29.700 -0.826 0.000 1.154 10 E HN 1.321 nan 8.360 nan 0.000 0.363 11 G N -0.555 108.186 108.800 -0.098 0.000 2.179 11 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.260 11 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.260 11 G C 0.033 175.024 174.900 0.152 0.000 0.977 11 G CA 0.645 45.766 45.100 0.034 0.000 0.641 11 G HN 0.617 nan 8.290 nan 0.000 0.533 12 H N -1.165 117.843 119.070 -0.104 0.000 2.651 12 H HA 0.602 5.157 4.556 -0.002 0.000 0.353 12 H C -0.439 174.678 175.328 -0.352 0.000 1.178 12 H CA -0.395 55.500 56.048 -0.256 0.000 1.224 12 H CB 1.940 31.568 29.762 -0.223 0.000 1.702 12 H HN 0.249 nan 8.280 nan 0.000 0.550 13 c N 2.253 120.426 118.600 -0.711 0.000 2.417 13 c HA 0.465 5.035 4.570 -0.001 0.000 0.324 13 c C -0.978 172.929 174.090 -0.306 0.000 1.240 13 c CA -0.844 55.160 56.329 -0.541 0.000 1.632 13 c CB -0.549 41.212 42.510 -1.249 0.000 2.241 13 c HN 0.605 nan 8.230 nan 0.000 0.499 14 Y N 0.779 121.329 120.300 0.417 0.000 2.545 14 Y HA 0.708 5.257 4.550 -0.002 0.000 0.348 14 Y C -0.005 176.013 175.900 0.195 0.000 1.002 14 Y CA -0.954 57.401 58.100 0.425 0.000 1.039 14 Y CB 1.435 40.114 38.460 0.364 0.000 1.271 14 Y HN 0.578 nan 8.280 nan 0.000 0.467 15 K N 3.927 124.320 120.400 -0.013 0.000 2.589 15 K HA 0.396 4.715 4.320 -0.001 0.000 0.253 15 K C -3.443 172.943 176.600 -0.357 0.000 0.974 15 K CA -1.840 54.143 56.287 -0.507 0.000 0.835 15 K CB 2.316 33.892 32.500 -1.540 0.000 1.272 15 K HN 0.300 nan 8.250 nan 0.000 0.444 16 P HA 0.312 nan 4.420 nan 0.000 0.281 16 P C -1.099 176.038 177.300 -0.272 0.000 1.249 16 P CA -0.364 62.695 63.100 -0.067 0.000 0.810 16 P CB 0.659 32.373 31.700 0.024 0.000 1.008 17 F N 0.080 119.938 119.950 -0.154 0.000 2.540 17 F HA 0.209 4.735 4.527 -0.002 0.000 0.317 17 F C 1.633 176.995 175.800 -0.730 0.000 1.104 17 F CA -0.252 57.470 58.000 -0.463 0.000 0.913 17 F CB 2.023 40.393 39.000 -1.050 0.000 1.170 17 F HN 0.260 nan 8.300 nan 0.000 0.450 18 S N -0.324 114.924 115.700 -0.753 0.000 2.503 18 S HA -0.008 4.461 4.470 -0.001 0.000 0.217 18 S C 0.283 174.574 174.600 -0.516 0.000 0.999 18 S CA -0.165 57.425 58.200 -1.016 0.000 0.914 18 S CB -0.451 61.946 63.200 -1.339 0.000 0.782 18 S HN 0.630 nan 8.310 nan 0.000 0.520 19 E N 2.802 122.808 120.200 -0.323 0.000 2.265 19 E HA 0.307 4.656 4.350 -0.001 0.000 0.272 19 E C -2.961 173.579 176.600 -0.100 0.000 1.067 19 E CA -2.224 54.062 56.400 -0.189 0.000 0.900 19 E CB -0.097 29.517 29.700 -0.143 0.000 1.017 19 E HN 0.179 nan 8.360 nan 0.000 0.431 20 P HA 0.165 nan 4.420 nan 0.000 0.271 20 P C -0.775 176.523 177.300 -0.005 0.000 1.216 20 P CA 0.015 63.077 63.100 -0.063 0.000 0.776 20 P CB 0.613 32.234 31.700 -0.131 0.000 0.881 21 K N 1.392 121.829 120.400 0.062 0.000 2.555 21 K HA 0.344 4.663 4.320 -0.001 0.000 0.279 21 K C -0.509 176.195 176.600 0.174 0.000 0.986 21 K CA -1.019 55.277 56.287 0.014 0.000 0.880 21 K CB 1.340 33.741 32.500 -0.165 0.000 1.474 21 K HN 0.374 nan 8.250 nan 0.000 0.433 22 N N -0.620 118.143 118.700 0.104 0.000 2.381 22 N HA 0.028 4.767 4.740 -0.001 0.000 0.254 22 N C 0.591 176.087 175.510 -0.024 0.000 1.264 22 N CA -0.463 52.711 53.050 0.206 0.000 0.942 22 N CB 0.304 38.841 38.487 0.083 0.000 1.190 22 N HN 0.726 nan 8.380 nan 0.000 0.495 23 W N 0.622 121.596 121.300 -0.543 0.000 2.315 23 W HA -0.219 4.443 4.660 0.003 0.000 0.323 23 W C 2.286 178.473 176.519 -0.555 0.000 1.233 23 W CA 3.213 59.905 57.345 -1.088 0.000 1.267 23 W CB -0.796 27.913 29.460 -1.252 0.000 1.160 23 W HN 0.706 nan 8.180 nan 0.000 0.474 24 A N 0.084 122.879 122.820 -0.042 0.000 1.892 24 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 24 A C 1.708 179.126 177.584 -0.278 0.000 1.188 24 A CA 2.396 54.386 52.037 -0.080 0.000 0.631 24 A CB -1.216 17.817 19.000 0.054 0.000 0.822 24 A HN 0.377 nan 8.150 nan 0.000 0.447 25 D N -0.199 120.061 120.400 -0.233 0.000 2.144 25 D HA -0.020 4.619 4.640 -0.001 0.000 0.199 25 D C 2.222 178.303 176.300 -0.364 0.000 0.984 25 D CA 1.439 55.304 54.000 -0.224 0.000 0.834 25 D CB -0.428 40.277 40.800 -0.158 0.000 0.955 25 D HN 0.443 nan 8.370 nan 0.000 0.465 26 A N 0.855 123.325 122.820 -0.584 0.000 1.877 26 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 26 A C 2.151 179.292 177.584 -0.738 0.000 1.186 26 A CA 1.899 53.366 52.037 -0.951 0.000 0.620 26 A CB -0.530 17.844 19.000 -1.043 0.000 0.822 26 A HN 0.165 nan 8.150 nan 0.000 0.443 27 E N 0.866 120.582 120.200 -0.808 0.000 2.051 27 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 27 E C 1.934 178.341 176.600 -0.321 0.000 0.991 27 E CA 1.817 57.832 56.400 -0.641 0.000 0.799 27 E CB -0.501 28.612 29.700 -0.978 0.000 0.748 27 E HN 0.641 nan 8.360 nan 0.000 0.449 28 N N -0.822 117.714 118.700 -0.274 0.000 2.120 28 N HA -0.192 4.547 4.740 -0.001 0.000 0.188 28 N C 1.935 177.369 175.510 -0.126 0.000 1.024 28 N CA 1.409 54.366 53.050 -0.155 0.000 0.852 28 N CB -0.354 38.064 38.487 -0.116 0.000 1.003 28 N HN 0.287 nan 8.380 nan 0.000 0.424 29 F N 1.794 121.570 119.950 -0.290 0.000 2.161 29 F HA -0.192 4.335 4.527 -0.001 0.000 0.300 29 F C 2.582 178.258 175.800 -0.207 0.000 1.089 29 F CA 1.251 59.096 58.000 -0.258 0.000 1.282 29 F CB -0.548 38.241 39.000 -0.351 0.000 1.010 29 F HN 0.116 nan 8.300 nan 0.000 0.485 30 c N 0.389 118.940 118.600 -0.082 0.000 2.425 30 c HA -0.181 4.388 4.570 -0.001 0.000 0.277 30 c C 2.932 176.970 174.090 -0.086 0.000 1.280 30 c CA 1.798 58.118 56.329 -0.014 0.000 1.744 30 c CB -1.592 40.975 42.510 0.095 0.000 1.989 30 c HN 0.714 nan 8.230 nan 0.000 0.491 31 T N -1.132 113.319 114.554 -0.172 0.000 2.929 31 T HA -0.190 4.159 4.350 -0.001 0.000 0.271 31 T C 1.391 175.974 174.700 -0.195 0.000 1.085 31 T CA 1.369 63.336 62.100 -0.221 0.000 1.125 31 T CB -0.408 68.331 68.868 -0.216 0.000 0.874 31 T HN 0.694 nan 8.240 nan 0.000 0.494 32 Q N -0.250 119.408 119.800 -0.236 0.000 2.392 32 Q HA 0.152 4.492 4.340 -0.001 0.000 0.203 32 Q C 2.011 177.870 176.000 -0.234 0.000 0.917 32 Q CA 0.133 55.787 55.803 -0.248 0.000 0.939 32 Q CB 0.221 28.786 28.738 -0.288 0.000 1.063 32 Q HN 0.454 nan 8.270 nan 0.000 0.516 33 Q N -0.386 119.311 119.800 -0.172 0.000 2.389 33 Q HA 0.056 4.395 4.340 -0.001 0.000 0.204 33 Q C 0.304 176.438 176.000 0.223 0.000 0.944 33 Q CA 0.898 56.751 55.803 0.083 0.000 0.908 33 Q CB 0.528 29.474 28.738 0.345 0.000 1.002 33 Q HN 0.292 nan 8.270 nan 0.000 0.493 34 H N -1.875 117.131 119.070 -0.107 0.000 3.057 34 H HA 0.336 4.891 4.556 -0.001 0.000 0.308 34 H C -1.450 173.619 175.328 -0.432 0.000 1.276 34 H CA -0.280 55.534 56.048 -0.391 0.000 1.325 34 H CB 1.090 30.335 29.762 -0.861 0.000 1.963 34 H HN -0.005 nan 8.280 nan 0.000 0.524 35 A N 0.957 123.402 122.820 -0.627 0.000 2.546 35 A HA 0.406 4.725 4.320 -0.001 0.000 0.243 35 A C 1.492 178.962 177.584 -0.191 0.000 1.063 35 A CA 1.283 53.109 52.037 -0.353 0.000 0.757 35 A CB -0.790 17.980 19.000 -0.385 0.000 0.991 35 A HN 1.669 nan 8.150 nan 0.000 0.503 36 G N 1.716 110.425 108.800 -0.152 0.000 2.162 36 G HA2 0.001 3.960 3.960 -0.001 0.000 0.260 36 G HA3 0.001 3.960 3.960 -0.001 0.000 0.260 36 G C 0.847 175.699 174.900 -0.080 0.000 0.976 36 G CA 0.587 45.642 45.100 -0.075 0.000 0.655 36 G HN 1.981 nan 8.290 nan 0.000 0.533 37 G N -0.634 108.079 108.800 -0.145 0.000 2.483 37 G HA2 0.547 4.506 3.960 -0.001 0.000 0.248 37 G HA3 0.547 4.506 3.960 -0.001 0.000 0.248 37 G C -0.287 174.418 174.900 -0.326 0.000 1.248 37 G CA 0.068 45.164 45.100 -0.007 0.000 0.838 37 G HN 0.515 nan 8.290 nan 0.000 0.566 38 H N -0.071 119.111 119.070 0.188 0.000 2.981 38 H HA 0.227 4.783 4.556 -0.001 0.000 0.327 38 H C -0.320 175.094 175.328 0.143 0.000 1.342 38 H CA -0.692 55.419 56.048 0.104 0.000 1.123 38 H CB 1.274 31.090 29.762 0.091 0.000 1.851 38 H HN 0.316 nan 8.280 nan 0.000 0.531 39 L N 1.174 122.512 121.223 0.191 0.000 2.483 39 L HA 0.007 4.346 4.340 -0.001 0.000 0.275 39 L C 0.929 177.942 176.870 0.239 0.000 1.220 39 L CA -0.092 54.850 54.840 0.169 0.000 0.833 39 L CB 0.496 42.543 42.059 -0.020 0.000 1.102 39 L HN 0.231 nan 8.230 nan 0.000 0.490 40 V N 2.993 123.076 119.914 0.282 0.000 2.763 40 V HA 0.067 4.186 4.120 -0.001 0.000 0.306 40 V C 0.346 176.460 176.094 0.034 0.000 1.059 40 V CA 0.034 62.486 62.300 0.253 0.000 1.138 40 V CB 1.327 33.359 31.823 0.349 0.000 0.940 40 V HN 0.876 nan 8.190 nan 0.000 0.489 41 S N 7.057 122.822 115.700 0.109 0.000 2.502 41 S HA 0.673 5.143 4.470 -0.001 0.000 0.304 41 S C -1.038 173.694 174.600 0.219 0.000 1.097 41 S CA -0.671 57.553 58.200 0.040 0.000 1.045 41 S CB 1.411 64.693 63.200 0.137 0.000 1.019 41 S HN 0.462 nan 8.310 nan 0.000 0.481 42 F N 2.080 122.116 119.950 0.143 0.000 2.334 42 F HA 0.467 4.992 4.527 -0.002 0.000 0.367 42 F C 1.127 177.076 175.800 0.249 0.000 1.115 42 F CA -1.107 57.004 58.000 0.186 0.000 1.116 42 F CB 1.392 40.518 39.000 0.210 0.000 1.230 42 F HN 0.621 nan 8.300 nan 0.000 0.484 43 Q N 1.043 121.073 119.800 0.383 0.000 2.319 43 Q HA 0.161 4.500 4.340 -0.001 0.000 0.202 43 Q C 0.019 176.138 176.000 0.200 0.000 0.896 43 Q CA 0.019 55.982 55.803 0.266 0.000 0.942 43 Q CB 0.590 29.448 28.738 0.200 0.000 1.083 43 Q HN 0.608 nan 8.270 nan 0.000 0.510 44 S N -2.743 113.066 115.700 0.182 0.000 2.588 44 S HA 0.309 4.779 4.470 -0.001 0.000 0.269 44 S C 0.546 175.152 174.600 0.010 0.000 1.157 44 S CA -0.217 58.037 58.200 0.090 0.000 0.824 44 S CB 0.918 64.163 63.200 0.076 0.000 1.126 44 S HN 0.044 nan 8.310 nan 0.000 0.464 45 S N 0.580 116.263 115.700 -0.027 0.000 2.402 45 S HA -0.088 4.381 4.470 -0.001 0.000 0.229 45 S C 1.204 175.708 174.600 -0.161 0.000 1.021 45 S CA 1.287 59.428 58.200 -0.098 0.000 0.974 45 S CB -0.760 62.398 63.200 -0.070 0.000 0.800 45 S HN 0.753 nan 8.310 nan 0.000 0.484 46 E N 1.644 121.786 120.200 -0.097 0.000 2.106 46 E HA -0.083 4.266 4.350 -0.001 0.000 0.192 46 E C 2.074 178.495 176.600 -0.297 0.000 0.984 46 E CA 1.279 57.618 56.400 -0.101 0.000 0.806 46 E CB -0.238 29.491 29.700 0.048 0.000 0.750 46 E HN 0.821 nan 8.360 nan 0.000 0.458 47 E N 0.418 120.438 120.200 -0.301 0.000 2.106 47 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 47 E C 1.976 178.185 176.600 -0.653 0.000 0.984 47 E CA 0.937 56.989 56.400 -0.581 0.000 0.806 47 E CB -0.079 29.570 29.700 -0.085 0.000 0.750 47 E HN 0.237 nan 8.360 nan 0.000 0.458 48 A N 1.524 123.883 122.820 -0.768 0.000 1.902 48 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 48 A C 1.854 178.939 177.584 -0.832 0.000 1.181 48 A CA 1.797 52.987 52.037 -1.411 0.000 0.623 48 A CB -0.539 17.708 19.000 -1.254 0.000 0.818 48 A HN 0.306 nan 8.150 nan 0.000 0.443 49 D N -1.023 119.071 120.400 -0.510 0.000 2.123 49 D HA -0.161 4.478 4.640 -0.001 0.000 0.196 49 D C 1.642 177.742 176.300 -0.333 0.000 0.992 49 D CA 1.422 55.217 54.000 -0.342 0.000 0.833 49 D CB -0.444 40.226 40.800 -0.216 0.000 0.954 49 D HN 0.482 nan 8.370 nan 0.000 0.455 50 F N 1.693 121.314 119.950 -0.549 0.000 2.095 50 F HA -0.225 4.301 4.527 -0.002 0.000 0.298 50 F C 2.253 177.773 175.800 -0.466 0.000 1.104 50 F CA 1.136 58.817 58.000 -0.533 0.000 1.232 50 F CB -0.341 38.133 39.000 -0.877 0.000 0.987 50 F HN -0.226 nan 8.300 nan 0.000 0.475 51 V N -0.415 119.195 119.914 -0.507 0.000 2.358 51 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 51 V C 2.401 178.269 176.094 -0.377 0.000 1.047 51 V CA 1.538 63.584 62.300 -0.423 0.000 1.035 51 V CB -0.776 30.956 31.823 -0.152 0.000 0.658 51 V HN 0.290 nan 8.190 nan 0.000 0.452 52 V N 0.002 119.658 119.914 -0.430 0.000 2.295 52 V HA -0.311 3.808 4.120 -0.001 0.000 0.246 52 V C 2.434 178.443 176.094 -0.142 0.000 1.049 52 V CA 2.485 64.643 62.300 -0.236 0.000 1.024 52 V CB -0.632 31.048 31.823 -0.238 0.000 0.648 52 V HN 0.550 nan 8.190 nan 0.000 0.447 53 K N -0.368 119.891 120.400 -0.236 0.000 2.057 53 K HA -0.189 4.130 4.320 -0.001 0.000 0.206 53 K C 2.130 178.599 176.600 -0.219 0.000 1.050 53 K CA 1.488 57.669 56.287 -0.176 0.000 0.935 53 K CB -0.224 32.143 32.500 -0.222 0.000 0.715 53 K HN 0.328 nan 8.250 nan 0.000 0.439 54 L N 0.885 121.857 121.223 -0.418 0.000 2.046 54 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 54 L C 2.152 178.834 176.870 -0.312 0.000 1.077 54 L CA 2.084 56.664 54.840 -0.432 0.000 0.747 54 L CB -0.702 41.002 42.059 -0.591 0.000 0.896 54 L HN 0.216 nan 8.230 nan 0.000 0.432 55 A N -0.999 121.653 122.820 -0.280 0.000 1.877 55 A HA -0.257 4.062 4.320 -0.001 0.000 0.216 55 A C 2.267 179.761 177.584 -0.150 0.000 1.186 55 A CA 1.891 53.712 52.037 -0.360 0.000 0.620 55 A CB -1.180 17.397 19.000 -0.705 0.000 0.822 55 A HN 0.539 nan 8.150 nan 0.000 0.443 56 F N 0.777 120.618 119.950 -0.182 0.000 2.146 56 F HA -0.151 4.375 4.527 -0.001 0.000 0.298 56 F C 2.447 178.151 175.800 -0.160 0.000 1.096 56 F CA 2.075 60.004 58.000 -0.119 0.000 1.275 56 F CB -0.420 38.505 39.000 -0.126 0.000 1.008 56 F HN 0.317 nan 8.300 nan 0.000 0.480 57 Q N -0.869 118.796 119.800 -0.225 0.000 2.291 57 Q HA -0.125 4.214 4.340 -0.001 0.000 0.205 57 Q C 1.824 177.591 176.000 -0.390 0.000 0.970 57 Q CA 1.802 57.416 55.803 -0.315 0.000 0.876 57 Q CB -0.225 28.393 28.738 -0.200 0.000 0.935 57 Q HN 0.393 nan 8.270 nan 0.000 0.455 58 T N -0.661 113.627 114.554 -0.444 0.000 2.953 58 T HA 0.051 4.400 4.350 -0.001 0.000 0.247 58 T C 0.567 174.793 174.700 -0.790 0.000 1.029 58 T CA 0.677 62.363 62.100 -0.690 0.000 1.144 58 T CB 0.140 68.456 68.868 -0.919 0.000 0.870 58 T HN 0.129 nan 8.240 nan 0.000 0.446 59 F N 0.728 120.605 119.950 -0.121 0.000 2.781 59 F HA 0.524 5.051 4.527 -0.001 0.000 0.322 59 F C 1.507 177.250 175.800 -0.095 0.000 1.108 59 F CA -0.525 57.439 58.000 -0.060 0.000 1.179 59 F CB -0.036 39.011 39.000 0.079 0.000 1.072 59 F HN 0.334 nan 8.300 nan 0.000 0.545 60 G N 0.323 109.002 108.800 -0.201 0.000 2.569 60 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.259 60 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.259 60 G C -0.475 174.505 174.900 0.132 0.000 1.263 60 G CA -0.568 44.272 45.100 -0.433 0.000 0.928 60 G HN 0.296 nan 8.290 nan 0.000 0.572 61 H N 0.897 120.180 119.070 0.354 0.000 2.955 61 H HA 0.604 5.160 4.556 -0.001 0.000 0.290 61 H C 0.702 176.163 175.328 0.221 0.000 1.047 61 H CA 1.096 57.372 56.048 0.379 0.000 1.484 61 H CB 0.874 30.808 29.762 0.287 0.000 1.501 61 H HN 0.794 nan 8.280 nan 0.000 0.521 62 S N 2.465 118.385 115.700 0.367 0.000 2.669 62 S HA 0.437 4.906 4.470 -0.001 0.000 0.266 62 S C -1.241 173.344 174.600 -0.025 0.000 1.149 62 S CA -0.864 57.361 58.200 0.040 0.000 0.842 62 S CB 0.753 63.820 63.200 -0.221 0.000 1.160 62 S HN 0.571 nan 8.310 nan 0.000 0.487 63 I N -0.020 120.308 120.570 -0.404 0.000 2.441 63 I HA 0.807 4.976 4.170 -0.001 0.000 0.295 63 I C -1.633 174.014 176.117 -0.784 0.000 0.994 63 I CA -0.661 60.425 61.300 -0.357 0.000 1.144 63 I CB 1.321 39.046 38.000 -0.459 0.000 1.314 63 I HN 0.382 nan 8.210 nan 0.000 0.445 64 F N 3.755 123.401 119.950 -0.506 0.000 2.529 64 F HA 0.461 4.987 4.527 -0.002 0.000 0.320 64 F C -0.444 175.242 175.800 -0.191 0.000 1.118 64 F CA -0.602 57.110 58.000 -0.480 0.000 0.915 64 F CB 1.225 39.804 39.000 -0.700 0.000 1.161 64 F HN 0.541 nan 8.300 nan 0.000 0.445 65 W N 3.861 125.288 121.300 0.212 0.000 2.181 65 W HA 0.455 5.112 4.660 -0.005 0.000 0.335 65 W C -0.008 176.679 176.519 0.281 0.000 1.310 65 W CA -0.479 57.024 57.345 0.263 0.000 1.226 65 W CB 0.580 30.142 29.460 0.169 0.000 1.155 65 W HN 0.324 nan 8.180 nan 0.000 0.565 66 M N 1.685 121.627 119.600 0.570 0.000 2.724 66 M HA 0.344 4.823 4.480 -0.001 0.000 0.310 66 M C 1.084 177.563 176.300 0.298 0.000 1.217 66 M CA -0.587 54.851 55.300 0.230 0.000 0.894 66 M CB 1.630 34.167 32.600 -0.104 0.000 1.719 66 M HN 0.581 nan 8.290 nan 0.000 0.479 67 G N 1.245 110.141 108.800 0.160 0.000 3.352 67 G HA2 0.318 4.278 3.960 -0.001 0.000 0.236 67 G HA3 0.318 4.278 3.960 -0.001 0.000 0.236 67 G C -0.660 174.412 174.900 0.286 0.000 1.324 67 G CA 0.184 45.461 45.100 0.294 0.000 1.404 67 G HN 0.325 nan 8.290 nan 0.000 0.542 68 L N 1.805 123.117 121.223 0.149 0.000 2.319 68 L HA 0.603 4.942 4.340 -0.001 0.000 0.281 68 L C 0.147 176.719 176.870 -0.497 0.000 1.005 68 L CA -0.632 54.131 54.840 -0.128 0.000 0.828 68 L CB 1.897 43.858 42.059 -0.164 0.000 1.227 68 L HN 0.124 nan 8.230 nan 0.000 0.415 69 S N 2.146 117.393 115.700 -0.755 0.000 2.677 69 S HA 0.587 5.056 4.470 -0.001 0.000 0.304 69 S C -0.046 174.166 174.600 -0.648 0.000 1.108 69 S CA -0.740 56.779 58.200 -1.136 0.000 0.944 69 S CB 1.356 63.378 63.200 -1.964 0.000 1.127 69 S HN 0.558 nan 8.310 nan 0.000 0.511 70 N N 0.122 118.478 118.700 -0.573 0.000 2.698 70 N HA -0.140 4.599 4.740 -0.001 0.000 0.258 70 N C 0.931 176.250 175.510 -0.319 0.000 0.978 70 N CA 0.852 53.688 53.050 -0.356 0.000 0.777 70 N CB -1.714 36.606 38.487 -0.279 0.000 0.907 70 N HN 0.974 nan 8.380 nan 0.000 0.543 71 V N -4.218 115.413 119.914 -0.473 0.000 2.720 71 V HA -0.067 4.052 4.120 -0.001 0.000 0.256 71 V C 1.170 176.975 176.094 -0.481 0.000 1.082 71 V CA 1.319 63.277 62.300 -0.570 0.000 1.101 71 V CB -0.301 31.007 31.823 -0.859 0.000 0.693 71 V HN 0.482 nan 8.190 nan 0.000 0.479 72 W N 0.087 121.453 121.300 0.110 0.000 2.702 72 W HA 0.426 5.105 4.660 0.031 0.000 0.369 72 W C 1.401 178.072 176.519 0.254 0.000 0.987 72 W CA -0.596 56.865 57.345 0.194 0.000 1.702 72 W CB -0.953 28.716 29.460 0.350 0.000 1.138 72 W HN 0.353 nan 8.180 nan 0.000 0.552 73 N N 1.025 119.845 118.700 0.200 0.000 2.244 73 N HA -0.168 4.572 4.740 -0.001 0.000 0.183 73 N C 1.516 177.092 175.510 0.111 0.000 1.016 73 N CA 1.438 54.537 53.050 0.082 0.000 0.866 73 N CB -0.251 38.201 38.487 -0.058 0.000 0.980 73 N HN 0.229 nan 8.380 nan 0.000 0.430 74 Q N -0.423 119.435 119.800 0.097 0.000 2.403 74 Q HA 0.175 4.514 4.340 -0.001 0.000 0.203 74 Q C -0.085 175.969 176.000 0.090 0.000 0.932 74 Q CA -0.092 55.754 55.803 0.071 0.000 0.945 74 Q CB 0.268 29.023 28.738 0.029 0.000 1.045 74 Q HN 0.328 nan 8.270 nan 0.000 0.511 75 C N 1.972 121.351 119.300 0.130 0.000 2.727 75 C HA 0.036 4.495 4.460 -0.001 0.000 0.401 75 C C 1.001 175.967 174.990 -0.040 0.000 1.294 75 C CA -0.748 58.251 59.018 -0.032 0.000 2.134 75 C CB -0.325 27.258 27.740 -0.261 0.000 2.724 75 C HN 0.399 nan 8.230 nan 0.000 0.677 76 N N 0.802 119.428 118.700 -0.124 0.000 2.719 76 N HA 0.189 4.928 4.740 -0.001 0.000 0.243 76 N C -1.177 174.278 175.510 -0.092 0.000 1.104 76 N CA -0.278 52.748 53.050 -0.040 0.000 0.981 76 N CB -0.001 38.466 38.487 -0.033 0.000 1.290 76 N HN 0.581 nan 8.380 nan 0.000 0.513 77 W N 2.283 123.593 121.300 0.017 0.000 2.304 77 W HA 0.334 4.967 4.660 -0.044 0.000 0.313 77 W C 0.337 176.820 176.519 -0.059 0.000 1.323 77 W CA -0.396 56.946 57.345 -0.006 0.000 1.223 77 W CB 0.663 30.178 29.460 0.092 0.000 1.237 77 W HN 0.262 nan 8.180 nan 0.000 0.535 78 Q N 1.875 121.721 119.800 0.076 0.000 2.389 78 Q HA 0.309 4.648 4.340 -0.001 0.000 0.277 78 Q C -1.189 174.804 176.000 -0.011 0.000 1.082 78 Q CA -1.071 54.756 55.803 0.040 0.000 0.810 78 Q CB 2.040 30.817 28.738 0.064 0.000 1.374 78 Q HN 0.430 nan 8.270 nan 0.000 0.422 79 W N 1.168 122.538 121.300 0.116 0.000 2.272 79 W HA 0.086 4.731 4.660 -0.025 0.000 0.318 79 W C 1.491 178.044 176.519 0.057 0.000 1.255 79 W CA 0.008 57.403 57.345 0.083 0.000 1.200 79 W CB 1.023 30.525 29.460 0.071 0.000 1.170 79 W HN 0.791 nan 8.180 nan 0.000 0.549 80 S N 0.669 116.555 115.700 0.310 0.000 2.442 80 S HA -0.263 4.206 4.470 -0.001 0.000 0.236 80 S C 1.314 176.005 174.600 0.151 0.000 1.007 80 S CA 1.404 59.710 58.200 0.177 0.000 0.965 80 S CB -0.334 62.945 63.200 0.133 0.000 0.773 80 S HN 0.668 nan 8.310 nan 0.000 0.504 81 N N 1.593 120.399 118.700 0.176 0.000 2.383 81 N HA 0.255 4.994 4.740 -0.001 0.000 0.192 81 N C 0.894 176.462 175.510 0.097 0.000 1.141 81 N CA 0.624 53.732 53.050 0.097 0.000 0.851 81 N CB -0.066 38.445 38.487 0.039 0.000 0.976 81 N HN 0.719 nan 8.380 nan 0.000 0.465 82 A N -1.780 121.130 122.820 0.150 0.000 3.201 82 A HA -0.137 4.183 4.320 -0.001 0.000 0.260 82 A C 0.810 178.482 177.584 0.147 0.000 1.222 82 A CA 0.736 52.854 52.037 0.135 0.000 1.124 82 A CB -2.328 16.722 19.000 0.083 0.000 1.155 82 A HN 1.018 nan 8.150 nan 0.000 0.924 83 A N -0.292 122.622 122.820 0.158 0.000 2.445 83 A HA 0.558 4.877 4.320 -0.001 0.000 0.242 83 A C 0.516 178.263 177.584 0.272 0.000 1.075 83 A CA 0.752 52.855 52.037 0.111 0.000 0.777 83 A CB 0.080 19.023 19.000 -0.095 0.000 1.013 83 A HN 1.625 nan 8.150 nan 0.000 0.493 84 M N 2.139 121.864 119.600 0.208 0.000 2.233 84 M HA 0.328 4.807 4.480 -0.001 0.000 0.350 84 M C -0.493 176.026 176.300 0.365 0.000 1.176 84 M CA -0.544 54.904 55.300 0.246 0.000 1.150 84 M CB 0.449 33.143 32.600 0.156 0.000 1.530 84 M HN 0.651 nan 8.290 nan 0.000 0.459 85 L N 6.044 127.481 121.223 0.357 0.000 2.369 85 L HA 0.232 4.572 4.340 -0.001 0.000 0.279 85 L C 0.104 177.145 176.870 0.286 0.000 1.108 85 L CA 0.926 55.997 54.840 0.384 0.000 0.852 85 L CB -0.024 42.185 42.059 0.250 0.000 1.169 85 L HN 0.883 nan 8.230 nan 0.000 0.452 86 R N 3.126 123.817 120.500 0.319 0.000 3.901 86 R HA 0.115 4.454 4.340 -0.001 0.000 0.145 86 R C -0.522 175.930 176.300 0.254 0.000 1.166 86 R CA -0.550 55.689 56.100 0.233 0.000 1.031 86 R CB -0.194 30.224 30.300 0.197 0.000 1.380 86 R HN 0.460 nan 8.270 nan 0.000 0.464 87 Y N 3.640 124.047 120.300 0.179 0.000 2.597 87 Y HA 0.075 4.620 4.550 -0.009 0.000 0.336 87 Y C -0.557 175.476 175.900 0.222 0.000 1.216 87 Y CA 0.460 58.655 58.100 0.159 0.000 1.463 87 Y CB 0.503 39.035 38.460 0.119 0.000 1.303 87 Y HN -0.091 nan 8.280 nan 0.000 0.576 88 K N 4.214 124.252 120.400 -0.603 0.000 2.464 88 K HA 0.745 5.065 4.320 -0.001 0.000 0.253 88 K C -1.213 175.043 176.600 -0.574 0.000 0.933 88 K CA -0.713 55.384 56.287 -0.317 0.000 0.801 88 K CB 2.026 34.561 32.500 0.058 0.000 1.271 88 K HN 0.615 nan 8.250 nan 0.000 0.430 89 A N 2.461 125.111 122.820 -0.282 0.000 2.843 89 A HA 0.173 4.492 4.320 -0.001 0.000 0.248 89 A C -0.932 176.613 177.584 -0.066 0.000 0.904 89 A CA -0.624 51.312 52.037 -0.169 0.000 1.091 89 A CB 0.255 19.211 19.000 -0.073 0.000 1.208 89 A HN 0.662 nan 8.150 nan 0.000 0.476 90 W N 0.087 121.293 121.300 -0.157 0.000 2.223 90 W HA 0.246 4.933 4.660 0.046 0.000 0.334 90 W C 1.118 177.602 176.519 -0.059 0.000 1.334 90 W CA 0.735 58.006 57.345 -0.124 0.000 1.246 90 W CB 0.931 30.295 29.460 -0.160 0.000 1.184 90 W HN 0.541 nan 8.180 nan 0.000 0.563 91 A N 2.863 125.781 122.820 0.164 0.000 1.968 91 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 91 A C 0.526 178.197 177.584 0.145 0.000 1.169 91 A CA 1.218 53.331 52.037 0.126 0.000 0.638 91 A CB 0.019 19.082 19.000 0.105 0.000 0.812 91 A HN 0.525 nan 8.150 nan 0.000 0.446 92 E N -1.013 119.322 120.200 0.225 0.000 2.317 92 E HA 0.328 4.678 4.350 -0.001 0.000 0.270 92 E C -0.358 176.303 176.600 0.102 0.000 0.885 92 E CA -0.547 55.923 56.400 0.116 0.000 0.760 92 E CB 1.365 31.086 29.700 0.034 0.000 1.227 92 E HN 0.180 nan 8.360 nan 0.000 0.434 93 E N 0.282 120.462 120.200 -0.034 0.000 2.318 93 E HA 0.034 4.383 4.350 -0.001 0.000 0.193 93 E C 0.293 176.803 176.600 -0.149 0.000 0.998 93 E CA 0.475 56.797 56.400 -0.129 0.000 0.859 93 E CB 0.431 30.058 29.700 -0.123 0.000 0.812 93 E HN 0.473 nan 8.360 nan 0.000 0.492 94 S N -0.864 114.766 115.700 -0.118 0.000 2.543 94 S HA 0.517 4.986 4.470 -0.001 0.000 0.274 94 S C -1.194 173.300 174.600 -0.178 0.000 1.149 94 S CA -0.926 57.213 58.200 -0.103 0.000 0.866 94 S CB 0.876 63.967 63.200 -0.183 0.000 1.111 94 S HN -0.021 nan 8.310 nan 0.000 0.457 95 Y N -0.066 120.156 120.300 -0.130 0.000 2.468 95 Y HA 0.753 5.305 4.550 0.005 0.000 0.342 95 Y C 0.376 176.064 175.900 -0.352 0.000 1.021 95 Y CA -0.543 57.469 58.100 -0.147 0.000 1.079 95 Y CB 1.932 40.317 38.460 -0.124 0.000 1.226 95 Y HN 1.024 nan 8.280 nan 0.000 0.460 96 c N 1.335 119.887 118.600 -0.079 0.000 2.848 96 c HA 0.769 5.338 4.570 -0.001 0.000 0.317 96 c C -0.544 173.651 174.090 0.174 0.000 1.260 96 c CA -0.966 55.205 56.329 -0.265 0.000 1.656 96 c CB 1.775 43.852 42.510 -0.720 0.000 2.174 96 c HN 0.538 nan 8.230 nan 0.000 0.479 97 V N 2.003 122.002 119.914 0.141 0.000 2.532 97 V HA 0.606 4.725 4.120 -0.001 0.000 0.295 97 V C -0.659 175.765 176.094 0.550 0.000 1.041 97 V CA -0.254 62.209 62.300 0.271 0.000 0.926 97 V CB 1.029 32.841 31.823 -0.018 0.000 0.992 97 V HN 0.908 nan 8.190 nan 0.000 0.457 98 Y N 3.321 123.824 120.300 0.338 0.000 2.655 98 Y HA 0.869 5.417 4.550 -0.004 0.000 0.336 98 Y C -1.245 174.838 175.900 0.306 0.000 1.154 98 Y CA -2.192 56.081 58.100 0.288 0.000 1.055 98 Y CB 1.711 40.203 38.460 0.055 0.000 1.295 98 Y HN 0.568 nan 8.280 nan 0.000 0.465 99 F N -0.142 119.970 119.950 0.271 0.000 2.588 99 F HA 0.728 5.253 4.527 -0.002 0.000 0.314 99 F C -1.070 174.991 175.800 0.435 0.000 1.069 99 F CA -1.503 56.626 58.000 0.214 0.000 0.931 99 F CB 2.064 41.261 39.000 0.329 0.000 1.260 99 F HN 0.620 nan 8.300 nan 0.000 0.465 100 K N 1.206 121.884 120.400 0.464 0.000 2.156 100 K HA 0.267 4.587 4.320 -0.001 0.000 0.271 100 K C 0.627 177.550 176.600 0.538 0.000 0.995 100 K CA -0.130 56.409 56.287 0.420 0.000 0.890 100 K CB 1.683 34.379 32.500 0.327 0.000 1.073 100 K HN 0.942 nan 8.250 nan 0.000 0.454 101 S N 1.249 117.286 115.700 0.561 0.000 2.795 101 S HA -0.107 4.362 4.470 -0.001 0.000 0.236 101 S C 1.232 176.008 174.600 0.292 0.000 0.973 101 S CA 1.198 59.702 58.200 0.507 0.000 0.982 101 S CB -0.703 62.828 63.200 0.552 0.000 0.786 101 S HN 0.783 nan 8.310 nan 0.000 0.538 102 T N -1.558 113.154 114.554 0.263 0.000 3.040 102 T HA 0.220 4.569 4.350 -0.001 0.000 0.252 102 T C 0.375 175.099 174.700 0.040 0.000 1.064 102 T CA 0.342 62.504 62.100 0.103 0.000 1.110 102 T CB -0.513 68.428 68.868 0.121 0.000 0.921 102 T HN 0.721 nan 8.240 nan 0.000 0.480 103 N N 0.875 119.641 118.700 0.110 0.000 3.020 103 N HA 0.282 5.022 4.740 -0.001 0.000 0.248 103 N C -0.794 174.773 175.510 0.096 0.000 1.480 103 N CA -0.709 52.376 53.050 0.058 0.000 0.874 103 N CB 0.179 38.695 38.487 0.048 0.000 1.433 103 N HN 0.036 nan 8.380 nan 0.000 0.530 104 N N -0.879 117.835 118.700 0.023 0.000 2.313 104 N HA 0.072 4.811 4.740 -0.001 0.000 0.207 104 N C -0.692 174.946 175.510 0.213 0.000 1.141 104 N CA -0.103 52.957 53.050 0.018 0.000 0.830 104 N CB 0.183 38.584 38.487 -0.143 0.000 1.008 104 N HN 0.335 nan 8.380 nan 0.000 0.481 105 K N 0.436 120.970 120.400 0.223 0.000 2.237 105 K HA 0.080 4.399 4.320 -0.001 0.000 0.270 105 K C -0.328 176.548 176.600 0.460 0.000 1.015 105 K CA -0.239 56.206 56.287 0.265 0.000 0.949 105 K CB 0.438 33.027 32.500 0.148 0.000 0.976 105 K HN 0.196 nan 8.250 nan 0.000 0.472 106 W N 2.384 123.745 121.300 0.101 0.000 2.315 106 W HA 0.310 4.968 4.660 -0.005 0.000 0.316 106 W C 0.534 177.048 176.519 -0.009 0.000 1.211 106 W CA -0.430 56.970 57.345 0.093 0.000 1.201 106 W CB 0.287 29.822 29.460 0.125 0.000 1.184 106 W HN 0.369 nan 8.180 nan 0.000 0.544 107 R N 1.228 121.736 120.500 0.014 0.000 2.837 107 R HA 0.650 4.989 4.340 -0.001 0.000 0.271 107 R C -0.544 175.739 176.300 -0.029 0.000 0.993 107 R CA -0.987 55.009 56.100 -0.174 0.000 0.931 107 R CB 2.028 31.914 30.300 -0.690 0.000 1.206 107 R HN 0.401 nan 8.270 nan 0.000 0.474 108 S N 0.888 116.764 115.700 0.293 0.000 2.501 108 S HA 0.692 5.161 4.470 -0.001 0.000 0.301 108 S C -0.512 174.545 174.600 0.763 0.000 1.096 108 S CA -0.931 57.582 58.200 0.522 0.000 1.063 108 S CB 2.230 65.728 63.200 0.498 0.000 1.042 108 S HN 0.668 nan 8.310 nan 0.000 0.494 109 R N 0.819 121.788 120.500 0.781 0.000 2.626 109 R HA 0.615 4.954 4.340 -0.001 0.000 0.274 109 R C -0.867 175.642 176.300 0.349 0.000 1.031 109 R CA -0.741 55.690 56.100 0.551 0.000 0.898 109 R CB 1.698 32.128 30.300 0.217 0.000 1.222 109 R HN 0.983 nan 8.270 nan 0.000 0.455 110 A N 2.401 125.187 122.820 -0.057 0.000 2.548 110 A HA 0.076 4.395 4.320 -0.001 0.000 0.247 110 A C 1.139 178.727 177.584 0.007 0.000 1.067 110 A CA -0.228 51.585 52.037 -0.373 0.000 0.757 110 A CB -0.210 18.590 19.000 -0.333 0.000 0.996 110 A HN 1.001 nan 8.150 nan 0.000 0.504 111 c N 1.630 120.161 118.600 -0.115 0.000 2.410 111 c HA -0.153 4.416 4.570 -0.001 0.000 0.281 111 c C 2.647 176.746 174.090 0.016 0.000 1.318 111 c CA 1.283 57.540 56.329 -0.120 0.000 1.776 111 c CB -1.455 40.890 42.510 -0.275 0.000 1.942 111 c HN 1.020 nan 8.230 nan 0.000 0.508 112 R N 0.379 120.877 120.500 -0.002 0.000 2.235 112 R HA 0.058 4.397 4.340 -0.001 0.000 0.213 112 R C 0.885 177.234 176.300 0.081 0.000 1.059 112 R CA 0.722 56.834 56.100 0.021 0.000 0.997 112 R CB -0.264 30.024 30.300 -0.020 0.000 0.884 112 R HN 0.416 nan 8.270 nan 0.000 0.462 113 M N 1.124 120.808 119.600 0.140 0.000 2.163 113 M HA 0.232 4.712 4.480 -0.001 0.000 0.305 113 M C 0.233 176.662 176.300 0.214 0.000 1.166 113 M CA -0.359 55.014 55.300 0.122 0.000 1.132 113 M CB 1.016 33.648 32.600 0.054 0.000 1.413 113 M HN -0.003 nan 8.290 nan 0.000 0.478 114 M N 0.912 120.541 119.600 0.048 0.000 2.444 114 M HA 0.759 5.238 4.480 -0.001 0.000 0.319 114 M C -0.528 175.624 176.300 -0.247 0.000 1.183 114 M CA -0.538 54.768 55.300 0.009 0.000 1.032 114 M CB 1.162 33.734 32.600 -0.048 0.000 1.569 114 M HN 0.781 nan 8.290 nan 0.000 0.468 115 A N 1.285 123.917 122.820 -0.312 0.000 2.583 115 A HA 0.501 4.821 4.320 -0.001 0.000 0.292 115 A C -1.006 176.357 177.584 -0.368 0.000 1.045 115 A CA -0.796 50.854 52.037 -0.646 0.000 0.672 115 A CB 1.237 19.369 19.000 -1.448 0.000 1.283 115 A HN 0.772 nan 8.150 nan 0.000 0.419 116 Q N -0.770 118.734 119.800 -0.493 0.000 2.544 116 Q HA 0.696 5.035 4.340 -0.001 0.000 0.194 116 Q C -0.568 175.438 176.000 0.008 0.000 1.104 116 Q CA 0.465 56.039 55.803 -0.383 0.000 1.131 116 Q CB 0.434 28.646 28.738 -0.877 0.000 1.210 116 Q HN 0.966 nan 8.270 nan 0.000 0.639 117 F N -3.878 116.169 119.950 0.161 0.000 2.858 117 F HA 0.644 5.170 4.527 -0.002 0.000 0.319 117 F C -1.718 174.417 175.800 0.559 0.000 1.166 117 F CA -1.266 56.969 58.000 0.392 0.000 0.899 117 F CB 0.672 39.858 39.000 0.310 0.000 1.332 117 F HN 0.158 nan 8.300 nan 0.000 0.461 118 V N 1.009 121.335 119.914 0.686 0.000 2.638 118 V HA 0.535 4.654 4.120 -0.001 0.000 0.306 118 V C -0.610 175.847 176.094 0.605 0.000 1.052 118 V CA -0.745 61.885 62.300 0.550 0.000 0.885 118 V CB 1.480 33.598 31.823 0.491 0.000 0.999 118 V HN 1.109 nan 8.190 nan 0.000 0.424 119 c N 3.442 122.396 118.600 0.589 0.000 2.351 119 c HA 0.804 5.373 4.570 -0.001 0.000 0.359 119 c C 0.147 174.567 174.090 0.549 0.000 1.193 119 c CA -0.373 56.295 56.329 0.565 0.000 2.270 119 c CB 1.033 43.929 42.510 0.643 0.000 2.369 119 c HN 1.008 nan 8.230 nan 0.000 0.553 120 E N 0.660 121.165 120.200 0.509 0.000 2.366 120 E HA 0.708 5.057 4.350 -0.001 0.000 0.278 120 E C -1.744 175.007 176.600 0.253 0.000 0.923 120 E CA -0.422 56.141 56.400 0.271 0.000 0.761 120 E CB 1.832 31.601 29.700 0.114 0.000 1.231 120 E HN 0.625 nan 8.360 nan 0.000 0.443 121 F N 0.451 120.336 119.950 -0.108 0.000 2.654 121 F HA 0.369 4.895 4.527 -0.002 0.000 0.308 121 F C -1.484 174.046 175.800 -0.449 0.000 1.108 121 F CA -0.993 56.868 58.000 -0.230 0.000 0.957 121 F CB 1.370 40.204 39.000 -0.277 0.000 1.309 121 F HN 0.385 nan 8.300 nan 0.000 0.446 122 Q N 2.805 122.469 119.800 -0.228 0.000 2.294 122 Q HA 0.667 5.006 4.340 -0.001 0.000 0.257 122 Q C -0.075 175.910 176.000 -0.024 0.000 0.955 122 Q CA -0.470 55.042 55.803 -0.485 0.000 0.936 122 Q CB 1.471 29.970 28.738 -0.399 0.000 1.188 122 Q HN 1.056 nan 8.270 nan 0.000 0.420 123 A N 0.000 122.763 122.820 -0.095 0.000 2.254 123 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 123 A CA 0.000 52.078 52.037 0.068 0.000 0.836 123 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486