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 3p2q_1_A DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.113 176.300 -0.312 0.000 1.140 5 M CA 0.000 54.907 55.300 -0.655 0.000 0.988 5 M CB 0.000 32.204 32.600 -0.660 0.000 1.302 6 R N 1.555 121.915 120.500 -0.234 0.000 2.295 6 R HA 0.641 4.932 4.340 -0.081 0.000 0.324 6 R C -1.223 174.982 176.300 -0.159 0.000 0.968 6 R CA -0.460 55.553 56.100 -0.146 0.000 0.837 6 R CB 1.316 31.574 30.300 -0.069 0.000 1.133 6 R HN 0.564 nan 8.270 nan 0.000 0.450 7 V N 4.794 124.614 119.914 -0.157 0.000 2.681 7 V HA 0.063 4.134 4.120 -0.081 0.000 0.306 7 V C 1.503 177.538 176.094 -0.099 0.000 1.077 7 V CA 2.097 64.304 62.300 -0.154 0.000 1.224 7 V CB 0.795 32.542 31.823 -0.128 0.000 0.879 7 V HN 1.191 nan 8.190 nan 0.000 0.494 8 G N 3.687 112.434 108.800 -0.089 0.000 2.232 8 G HA2 -0.228 3.684 3.960 -0.081 0.000 0.226 8 G HA3 -0.228 3.684 3.960 -0.081 0.000 0.226 8 G C 0.183 175.084 174.900 0.002 0.000 0.996 8 G CA 0.205 45.284 45.100 -0.034 0.000 0.626 8 G HN 0.874 nan 8.290 nan 0.000 0.509 9 E N 1.382 121.578 120.200 -0.007 0.000 2.452 9 E HA 0.489 4.790 4.350 -0.081 0.000 0.261 9 E C 0.742 177.425 176.600 0.138 0.000 0.987 9 E CA 0.201 56.635 56.400 0.056 0.000 0.926 9 E CB 0.250 29.976 29.700 0.042 0.000 0.934 9 E HN 0.516 nan 8.360 nan 0.000 0.452 10 R N 3.123 123.723 120.500 0.167 0.000 2.711 10 R HA 0.549 4.840 4.340 -0.081 0.000 0.284 10 R C -1.130 175.343 176.300 0.290 0.000 0.968 10 R CA -0.889 55.339 56.100 0.214 0.000 0.924 10 R CB 1.282 31.658 30.300 0.126 0.000 1.162 10 R HN 0.518 nan 8.270 nan 0.000 0.465 11 F N 0.061 120.086 119.950 0.126 0.000 2.588 11 F HA 0.474 4.958 4.527 -0.072 0.000 0.310 11 F C -1.062 174.761 175.800 0.039 0.000 1.082 11 F CA -0.276 57.768 58.000 0.072 0.000 0.929 11 F CB 2.502 41.535 39.000 0.055 0.000 1.254 11 F HN 0.319 nan 8.300 nan 0.000 0.455 12 T N 3.329 117.397 114.554 -0.811 0.000 2.887 12 T HA 0.407 4.709 4.350 -0.081 0.000 0.288 12 T C -2.003 172.268 174.700 -0.714 0.000 1.021 12 T CA -0.457 61.332 62.100 -0.518 0.000 1.000 12 T CB 1.228 69.912 68.868 -0.307 0.000 1.034 12 T HN 0.644 nan 8.240 nan 0.000 0.467 13 H N 1.339 120.167 119.070 -0.403 0.000 3.017 13 H HA 0.428 4.946 4.556 -0.064 0.000 0.340 13 H C -1.559 173.654 175.328 -0.192 0.000 1.014 13 H CA -0.669 55.196 56.048 -0.305 0.000 1.341 13 H CB 0.961 30.617 29.762 -0.176 0.000 1.739 13 H HN 0.433 nan 8.280 nan 0.000 0.506 14 D N 4.182 124.319 120.400 -0.438 0.000 2.185 14 D HA 0.287 4.878 4.640 -0.081 0.000 0.247 14 D C -0.968 175.125 176.300 -0.345 0.000 1.027 14 D CA -0.192 53.618 54.000 -0.317 0.000 0.861 14 D CB 2.008 42.686 40.800 -0.204 0.000 1.202 14 D HN 0.338 nan 8.370 nan 0.000 0.453 15 F N 1.678 121.392 119.950 -0.394 0.000 2.730 15 F HA 0.210 4.699 4.527 -0.063 0.000 0.335 15 F C -1.213 174.421 175.800 -0.276 0.000 1.212 15 F CA -0.735 57.060 58.000 -0.342 0.000 1.016 15 F CB 1.125 39.925 39.000 -0.334 0.000 1.290 15 F HN 0.021 nan 8.300 nan 0.000 0.495 16 V N 6.548 126.025 119.914 -0.727 0.000 2.470 16 V HA 0.146 4.218 4.120 -0.081 0.000 0.276 16 V C 0.029 175.538 176.094 -0.974 0.000 1.040 16 V CA -0.485 61.430 62.300 -0.642 0.000 1.008 16 V CB 0.885 32.442 31.823 -0.444 0.000 0.990 16 V HN 0.514 nan 8.190 nan 0.000 0.477 17 V N 9.530 129.042 119.914 -0.670 0.000 2.446 17 V HA 0.173 4.245 4.120 -0.081 0.000 0.276 17 V C -1.482 174.335 176.094 -0.462 0.000 1.030 17 V CA -0.939 61.003 62.300 -0.597 0.000 1.033 17 V CB 0.612 32.130 31.823 -0.507 0.000 0.993 17 V HN 0.772 nan 8.190 nan 0.000 0.477 18 P HA 0.369 nan 4.420 nan 0.000 0.281 18 P C -2.433 174.646 177.300 -0.369 0.000 1.281 18 P CA -2.102 60.744 63.100 -0.423 0.000 0.811 18 P CB 0.865 32.214 31.700 -0.584 0.000 1.154 19 P HA -0.091 nan 4.420 nan 0.000 0.221 19 P C 1.017 178.117 177.300 -0.334 0.000 1.150 19 P CA 1.447 64.451 63.100 -0.160 0.000 0.800 19 P CB -0.474 31.201 31.700 -0.041 0.000 0.787 20 H N -2.162 116.639 119.070 -0.448 0.000 2.567 20 H HA 0.300 4.811 4.556 -0.076 0.000 0.294 20 H C 0.386 175.403 175.328 -0.517 0.000 1.050 20 H CA 0.121 55.655 56.048 -0.856 0.000 1.168 20 H CB -0.057 29.425 29.762 -0.467 0.000 1.422 20 H HN -0.060 nan 8.280 nan 0.000 0.562 21 K N 1.699 121.800 120.400 -0.499 0.000 2.478 21 K HA 0.113 4.385 4.320 -0.081 0.000 0.205 21 K C 0.503 177.206 176.600 0.172 0.000 1.033 21 K CA 0.065 56.098 56.287 -0.424 0.000 1.091 21 K CB 0.972 33.312 32.500 -0.267 0.000 0.844 21 K HN 0.514 nan 8.250 nan 0.000 0.507 22 T N -3.200 111.499 114.554 0.242 0.000 2.881 22 T HA 0.247 4.549 4.350 -0.081 0.000 0.278 22 T C 1.725 176.648 174.700 0.372 0.000 0.982 22 T CA -0.720 61.583 62.100 0.339 0.000 0.989 22 T CB 1.409 70.447 68.868 0.282 0.000 1.058 22 T HN -0.207 nan 8.240 nan 0.000 0.529 23 V N 1.932 121.954 119.914 0.179 0.000 2.277 23 V HA -0.304 3.768 4.120 -0.081 0.000 0.253 23 V C 3.009 179.063 176.094 -0.067 0.000 1.067 23 V CA 2.619 64.872 62.300 -0.078 0.000 1.047 23 V CB -1.268 30.392 31.823 -0.272 0.000 0.649 23 V HN 0.993 nan 8.190 nan 0.000 0.447 24 R N -0.400 120.133 120.500 0.055 0.000 2.193 24 R HA -0.160 4.131 4.340 -0.081 0.000 0.229 24 R C 1.969 178.275 176.300 0.011 0.000 1.110 24 R CA 1.861 57.981 56.100 0.033 0.000 0.988 24 R CB -0.755 29.549 30.300 0.007 0.000 0.871 24 R HN 0.612 nan 8.270 nan 0.000 0.458 25 H N 0.123 119.308 119.070 0.191 0.000 2.535 25 H HA 0.027 4.536 4.556 -0.077 0.000 0.273 25 H C 1.856 177.338 175.328 0.256 0.000 0.983 25 H CA 0.754 56.951 56.048 0.247 0.000 1.238 25 H CB 0.332 30.276 29.762 0.304 0.000 1.412 25 H HN 0.168 nan 8.280 nan 0.000 0.562 26 L N -0.069 121.301 121.223 0.245 0.000 2.109 26 L HA -0.096 4.195 4.340 -0.081 0.000 0.207 26 L C -0.044 176.685 176.870 -0.235 0.000 1.086 26 L CA 1.531 56.269 54.840 -0.170 0.000 0.760 26 L CB 0.063 41.861 42.059 -0.434 0.000 0.910 26 L HN 0.036 nan 8.230 nan 0.000 0.437 27 Y N -1.149 119.191 120.300 0.068 0.000 2.592 27 Y HA 0.320 4.821 4.550 -0.081 0.000 0.354 27 Y C -1.812 174.143 175.900 0.091 0.000 1.063 27 Y CA -1.873 56.287 58.100 0.100 0.000 1.205 27 Y CB 0.567 39.129 38.460 0.171 0.000 1.106 27 Y HN 0.029 nan 8.280 nan 0.000 0.649 28 P HA -0.183 nan 4.420 nan 0.000 0.220 28 P C 0.691 178.049 177.300 0.098 0.000 1.144 28 P CA 1.467 64.614 63.100 0.079 0.000 0.800 28 P CB 0.399 32.122 31.700 0.038 0.000 0.772 29 E N -1.171 119.110 120.200 0.136 0.000 2.516 29 E HA -0.001 4.301 4.350 -0.081 0.000 0.199 29 E C 0.544 177.182 176.600 0.063 0.000 1.069 29 E CA 0.384 56.846 56.400 0.102 0.000 0.876 29 E CB -0.398 29.381 29.700 0.131 0.000 0.843 29 E HN 0.044 nan 8.360 nan 0.000 0.530 30 S N 0.494 116.240 115.700 0.076 0.000 2.448 30 S HA 0.252 4.673 4.470 -0.081 0.000 0.320 30 S C -2.000 172.597 174.600 -0.004 0.000 1.071 30 S CA -1.945 56.227 58.200 -0.046 0.000 1.113 30 S CB 0.795 63.879 63.200 -0.193 0.000 0.972 30 S HN -0.182 nan 8.310 nan 0.000 0.465 31 P HA -0.007 nan 4.420 nan 0.000 0.217 31 P C 0.781 178.097 177.300 0.027 0.000 1.151 31 P CA 0.816 63.922 63.100 0.010 0.000 0.828 31 P CB 0.184 31.880 31.700 -0.006 0.000 0.788 32 E N -1.624 118.541 120.200 -0.057 0.000 2.265 32 E HA -0.122 4.180 4.350 -0.081 0.000 0.196 32 E C 1.150 177.857 176.600 0.179 0.000 0.996 32 E CA 0.938 57.321 56.400 -0.028 0.000 0.832 32 E CB -0.674 28.901 29.700 -0.208 0.000 0.756 32 E HN 0.261 nan 8.360 nan 0.000 0.491 33 F N -0.737 119.231 119.950 0.031 0.000 2.749 33 F HA 0.378 4.859 4.527 -0.077 0.000 0.300 33 F C 1.885 177.755 175.800 0.116 0.000 1.103 33 F CA -0.323 57.647 58.000 -0.050 0.000 1.342 33 F CB -0.454 38.412 39.000 -0.223 0.000 1.098 33 F HN -0.010 nan 8.300 nan 0.000 0.586 34 A N -0.172 122.817 122.820 0.281 0.000 2.121 34 A HA -0.116 4.155 4.320 -0.081 0.000 0.218 34 A C 1.977 179.687 177.584 0.211 0.000 1.154 34 A CA 1.182 53.335 52.037 0.193 0.000 0.679 34 A CB -0.536 18.535 19.000 0.118 0.000 0.795 34 A HN 0.380 nan 8.150 nan 0.000 0.458 35 E N -1.341 119.026 120.200 0.279 0.000 2.371 35 E HA 0.075 4.376 4.350 -0.081 0.000 0.194 35 E C -0.493 176.229 176.600 0.203 0.000 1.012 35 E CA -0.284 56.236 56.400 0.200 0.000 0.860 35 E CB -0.017 29.768 29.700 0.142 0.000 0.811 35 E HN 0.682 nan 8.360 nan 0.000 0.502 36 F N 2.332 122.335 119.950 0.087 0.000 2.459 36 F HA 0.093 4.570 4.527 -0.083 0.000 0.346 36 F C -1.466 174.359 175.800 0.041 0.000 1.128 36 F CA -2.493 55.540 58.000 0.054 0.000 1.268 36 F CB 0.213 39.223 39.000 0.016 0.000 1.161 36 F HN -0.098 nan 8.300 nan 0.000 0.583 37 P HA -0.108 nan 4.420 nan 0.000 0.266 37 P C -0.587 176.798 177.300 0.141 0.000 1.186 37 P CA 0.137 63.298 63.100 0.102 0.000 0.767 37 P CB 0.492 32.224 31.700 0.053 0.000 0.820 38 E N 1.305 121.575 120.200 0.116 0.000 2.148 38 E HA 0.161 4.463 4.350 -0.081 0.000 0.308 38 E C 0.133 176.809 176.600 0.126 0.000 1.278 38 E CA -0.071 56.407 56.400 0.130 0.000 1.368 38 E CB -0.275 29.489 29.700 0.108 0.000 1.229 38 E HN 0.242 nan 8.360 nan 0.000 0.494 39 V N -1.485 118.519 119.914 0.150 0.000 2.960 39 V HA 0.453 4.524 4.120 -0.081 0.000 0.315 39 V C 0.093 176.347 176.094 0.267 0.000 1.087 39 V CA -1.344 61.059 62.300 0.171 0.000 0.982 39 V CB 1.491 33.389 31.823 0.124 0.000 1.039 39 V HN 0.123 nan 8.190 nan 0.000 0.437 40 F N 3.295 123.317 119.950 0.119 0.000 2.593 40 F HA 0.490 4.987 4.527 -0.050 0.000 0.393 40 F C 0.940 176.890 175.800 0.250 0.000 1.037 40 F CA 0.111 58.221 58.000 0.184 0.000 1.195 40 F CB -0.266 38.842 39.000 0.180 0.000 1.034 40 F HN 1.007 nan 8.300 nan 0.000 0.552 41 A N 5.145 128.034 122.820 0.116 0.000 2.445 41 A HA 0.227 4.499 4.320 -0.081 0.000 0.242 41 A C 1.352 178.821 177.584 -0.193 0.000 1.075 41 A CA 0.278 52.287 52.037 -0.047 0.000 0.777 41 A CB 0.028 18.965 19.000 -0.104 0.000 1.013 41 A HN 0.898 nan 8.150 nan 0.000 0.493 42 T N 2.318 116.845 114.554 -0.045 0.000 2.788 42 T HA -0.113 4.188 4.350 -0.081 0.000 0.268 42 T C 2.035 176.594 174.700 -0.235 0.000 1.044 42 T CA 2.000 64.062 62.100 -0.064 0.000 1.139 42 T CB -0.389 68.540 68.868 0.102 0.000 0.867 42 T HN 0.919 nan 8.240 nan 0.000 0.454 43 G N 0.352 109.001 108.800 -0.251 0.000 2.432 43 G HA2 -0.129 3.783 3.960 -0.081 0.000 0.219 43 G HA3 -0.129 3.783 3.960 -0.081 0.000 0.219 43 G C 1.188 175.888 174.900 -0.332 0.000 1.135 43 G CA 0.300 45.227 45.100 -0.289 0.000 0.767 43 G HN 0.410 nan 8.290 nan 0.000 0.550 44 F N 0.058 119.805 119.950 -0.338 0.000 2.206 44 F HA 0.205 4.687 4.527 -0.075 0.000 0.298 44 F C 2.662 178.151 175.800 -0.519 0.000 1.090 44 F CA 0.866 58.635 58.000 -0.386 0.000 1.323 44 F CB -0.414 38.362 39.000 -0.374 0.000 1.028 44 F HN 0.088 nan 8.300 nan 0.000 0.492 45 M N -0.397 118.797 119.600 -0.676 0.000 2.080 45 M HA -0.199 4.233 4.480 -0.081 0.000 0.260 45 M C 2.078 178.280 176.300 -0.163 0.000 1.068 45 M CA 1.645 56.709 55.300 -0.392 0.000 1.109 45 M CB -0.312 31.988 32.600 -0.500 0.000 1.342 45 M HN -0.025 nan 8.290 nan 0.000 0.405 46 V N 0.549 120.343 119.914 -0.201 0.000 2.332 46 V HA -0.248 3.824 4.120 -0.081 0.000 0.248 46 V C 2.581 178.597 176.094 -0.130 0.000 1.055 46 V CA 2.173 64.375 62.300 -0.163 0.000 1.038 46 V CB -1.752 29.978 31.823 -0.155 0.000 0.651 46 V HN 0.762 nan 8.190 nan 0.000 0.450 47 G N -0.469 108.288 108.800 -0.073 0.000 2.418 47 G HA2 -0.256 3.655 3.960 -0.081 0.000 0.217 47 G HA3 -0.256 3.655 3.960 -0.081 0.000 0.217 47 G C 1.573 176.523 174.900 0.083 0.000 1.158 47 G CA 1.115 46.208 45.100 -0.011 0.000 0.771 47 G HN 0.459 nan 8.290 nan 0.000 0.545 48 L N 0.152 121.455 121.223 0.133 0.000 2.093 48 L HA 0.183 4.475 4.340 -0.081 0.000 0.208 48 L C 2.830 179.802 176.870 0.171 0.000 1.085 48 L CA 1.427 56.409 54.840 0.237 0.000 0.755 48 L CB -0.282 41.896 42.059 0.200 0.000 0.904 48 L HN 0.229 nan 8.230 nan 0.000 0.435 49 M N -0.983 118.643 119.600 0.044 0.000 2.086 49 M HA -0.208 4.224 4.480 -0.081 0.000 0.261 49 M C 2.137 178.366 176.300 -0.119 0.000 1.067 49 M CA 1.861 57.139 55.300 -0.036 0.000 1.116 49 M CB -0.433 32.109 32.600 -0.095 0.000 1.348 49 M HN 0.242 nan 8.290 nan 0.000 0.407 50 E N -0.588 119.496 120.200 -0.193 0.000 2.085 50 E HA -0.256 4.045 4.350 -0.081 0.000 0.194 50 E C 1.748 178.336 176.600 -0.020 0.000 0.994 50 E CA 1.330 57.608 56.400 -0.202 0.000 0.801 50 E CB -0.290 29.297 29.700 -0.188 0.000 0.743 50 E HN 0.578 nan 8.360 nan 0.000 0.453 51 W N 1.656 122.854 121.300 -0.171 0.000 2.338 51 W HA -0.173 4.443 4.660 -0.073 0.000 0.304 51 W C 2.320 178.662 176.519 -0.296 0.000 1.212 51 W CA 1.752 58.983 57.345 -0.191 0.000 1.264 51 W CB -0.814 28.569 29.460 -0.128 0.000 1.142 51 W HN 0.029 nan 8.180 nan 0.000 0.512 52 A N -0.221 122.512 122.820 -0.144 0.000 1.883 52 A HA -0.263 4.008 4.320 -0.081 0.000 0.217 52 A C 2.203 179.559 177.584 -0.379 0.000 1.186 52 A CA 2.288 54.197 52.037 -0.215 0.000 0.624 52 A CB -1.467 17.554 19.000 0.036 0.000 0.822 52 A HN 0.345 nan 8.150 nan 0.000 0.444 53 C N -1.404 117.612 119.300 -0.472 0.000 2.446 53 C HA -0.039 4.373 4.460 -0.081 0.000 0.277 53 C C 2.708 177.375 174.990 -0.539 0.000 1.275 53 C CA 0.843 59.310 59.018 -0.917 0.000 1.727 53 C CB -1.327 25.776 27.740 -1.061 0.000 2.010 53 C HN 0.456 nan 8.230 nan 0.000 0.486 54 V N 0.930 120.689 119.914 -0.260 0.000 2.332 54 V HA -0.264 3.808 4.120 -0.081 0.000 0.248 54 V C 2.634 178.629 176.094 -0.165 0.000 1.055 54 V CA 2.005 64.232 62.300 -0.123 0.000 1.038 54 V CB -0.626 31.190 31.823 -0.012 0.000 0.651 54 V HN 0.516 nan 8.190 nan 0.000 0.450 55 R N -0.310 120.020 120.500 -0.284 0.000 2.092 55 R HA -0.076 4.215 4.340 -0.081 0.000 0.231 55 R C 2.423 178.379 176.300 -0.573 0.000 1.119 55 R CA 1.353 57.211 56.100 -0.403 0.000 0.970 55 R CB -0.554 29.422 30.300 -0.540 0.000 0.864 55 R HN 0.544 nan 8.270 nan 0.000 0.440 56 A N 0.790 123.153 122.820 -0.761 0.000 1.933 56 A HA -0.163 4.108 4.320 -0.081 0.000 0.218 56 A C 2.079 179.673 177.584 0.016 0.000 1.175 56 A CA 1.398 53.157 52.037 -0.462 0.000 0.628 56 A CB -0.335 18.454 19.000 -0.352 0.000 0.814 56 A HN 0.204 nan 8.150 nan 0.000 0.444 57 M N -0.868 118.760 119.600 0.046 0.000 2.349 57 M HA 0.033 4.465 4.480 -0.081 0.000 0.266 57 M C 2.429 178.851 176.300 0.203 0.000 1.076 57 M CA 0.797 56.220 55.300 0.205 0.000 1.126 57 M CB -0.270 32.432 32.600 0.171 0.000 1.392 57 M HN 0.452 nan 8.290 nan 0.000 0.440 58 A N 1.466 124.326 122.820 0.066 0.000 1.903 58 A HA -0.144 4.128 4.320 -0.081 0.000 0.219 58 A C -0.275 177.319 177.584 0.016 0.000 1.191 58 A CA 1.745 53.798 52.037 0.028 0.000 0.638 58 A CB -2.079 16.908 19.000 -0.021 0.000 0.823 58 A HN 0.316 nan 8.150 nan 0.000 0.451 59 P HA -0.140 nan 4.420 nan 0.000 0.219 59 P C 0.267 177.375 177.300 -0.319 0.000 1.146 59 P CA 1.106 64.057 63.100 -0.247 0.000 0.808 59 P CB -0.174 31.238 31.700 -0.480 0.000 0.779 60 Y N -1.828 118.477 120.300 0.008 0.000 2.571 60 Y HA 0.261 4.762 4.550 -0.082 0.000 0.275 60 Y C 0.831 176.737 175.900 0.011 0.000 1.179 60 Y CA -0.478 57.629 58.100 0.012 0.000 1.242 60 Y CB -0.211 38.260 38.460 0.018 0.000 1.126 60 Y HN -0.156 nan 8.280 nan 0.000 0.524 61 L N 1.468 122.755 121.223 0.107 0.000 2.282 61 L HA 0.285 4.577 4.340 -0.081 0.000 0.288 61 L C 0.140 177.033 176.870 0.039 0.000 1.033 61 L CA -0.821 54.061 54.840 0.070 0.000 0.807 61 L CB 1.027 43.117 42.059 0.050 0.000 1.209 61 L HN 0.117 nan 8.230 nan 0.000 0.423 62 E N 3.514 123.740 120.200 0.043 0.000 2.418 62 E HA 0.141 4.442 4.350 -0.081 0.000 0.261 62 E C -2.203 174.412 176.600 0.026 0.000 1.070 62 E CA -1.673 54.747 56.400 0.034 0.000 0.931 62 E CB 0.094 29.820 29.700 0.044 0.000 0.954 62 E HN 0.278 nan 8.360 nan 0.000 0.439 63 P HA 0.034 nan 4.420 nan 0.000 0.264 63 P C 0.627 177.939 177.300 0.019 0.000 1.193 63 P CA 0.960 64.068 63.100 0.014 0.000 0.763 63 P CB 0.400 32.109 31.700 0.015 0.000 0.810 64 G N 1.559 110.353 108.800 -0.009 0.000 2.175 64 G HA2 -0.197 3.714 3.960 -0.081 0.000 0.244 64 G HA3 -0.197 3.714 3.960 -0.081 0.000 0.244 64 G C -0.047 174.796 174.900 -0.094 0.000 0.982 64 G CA -0.329 44.737 45.100 -0.055 0.000 0.641 64 G HN 0.550 nan 8.290 nan 0.000 0.527 65 E N -0.120 120.063 120.200 -0.028 0.000 2.212 65 E HA 0.622 4.924 4.350 -0.081 0.000 0.270 65 E C 0.639 177.220 176.600 -0.031 0.000 0.956 65 E CA -0.201 56.190 56.400 -0.016 0.000 0.825 65 E CB 1.842 31.558 29.700 0.026 0.000 1.167 65 E HN 0.401 nan 8.360 nan 0.000 0.400 66 G N 0.367 109.140 108.800 -0.044 0.000 3.166 66 G HA2 0.612 4.523 3.960 -0.081 0.000 0.267 66 G HA3 0.612 4.523 3.960 -0.081 0.000 0.267 66 G C -1.073 173.790 174.900 -0.062 0.000 1.256 66 G CA -0.454 44.614 45.100 -0.053 0.000 0.859 66 G HN 0.514 nan 8.290 nan 0.000 0.590 67 S N -1.390 114.260 115.700 -0.084 0.000 2.550 67 S HA 0.736 5.158 4.470 -0.081 0.000 0.270 67 S C -1.346 173.177 174.600 -0.129 0.000 1.145 67 S CA -0.747 57.398 58.200 -0.090 0.000 0.852 67 S CB 1.532 64.716 63.200 -0.027 0.000 1.119 67 S HN 0.629 nan 8.310 nan 0.000 0.465 68 L N 1.434 122.572 121.223 -0.143 0.000 2.342 68 L HA 0.762 5.053 4.340 -0.081 0.000 0.271 68 L C 0.783 177.628 176.870 -0.042 0.000 1.008 68 L CA -1.004 53.760 54.840 -0.127 0.000 0.818 68 L CB 1.847 43.782 42.059 -0.206 0.000 1.296 68 L HN 1.006 nan 8.230 nan 0.000 0.427 69 G N -0.511 108.309 108.800 0.033 0.000 2.364 69 G HA2 0.387 4.298 3.960 -0.081 0.000 0.267 69 G HA3 0.387 4.298 3.960 -0.081 0.000 0.267 69 G C 0.649 175.589 174.900 0.067 0.000 1.233 69 G CA 0.060 45.240 45.100 0.134 0.000 0.885 69 G HN 0.766 nan 8.290 nan 0.000 0.490 70 T N -1.352 113.208 114.554 0.009 0.000 2.985 70 T HA 0.597 4.898 4.350 -0.081 0.000 0.254 70 T C 0.639 175.361 174.700 0.037 0.000 1.021 70 T CA 0.584 62.691 62.100 0.012 0.000 0.957 70 T CB 0.518 69.376 68.868 -0.017 0.000 1.047 70 T HN 1.362 nan 8.240 nan 0.000 0.511 71 A N 0.497 123.360 122.820 0.071 0.000 2.577 71 A HA 0.734 5.005 4.320 -0.081 0.000 0.297 71 A C -2.076 175.636 177.584 0.213 0.000 1.060 71 A CA -0.819 51.279 52.037 0.101 0.000 0.697 71 A CB 1.326 20.360 19.000 0.057 0.000 1.281 71 A HN 0.367 nan 8.150 nan 0.000 0.402 72 I N 1.038 121.702 120.570 0.157 0.000 2.534 72 I HA 0.685 4.807 4.170 -0.081 0.000 0.288 72 I C -1.134 175.034 176.117 0.085 0.000 1.077 72 I CA -0.332 61.058 61.300 0.149 0.000 1.051 72 I CB 1.791 39.832 38.000 0.068 0.000 1.234 72 I HN 0.887 nan 8.210 nan 0.000 0.425 73 C N 8.944 128.295 119.300 0.084 0.000 2.801 73 C HA 0.826 5.238 4.460 -0.081 0.000 0.296 73 C C -0.899 174.123 174.990 0.054 0.000 1.054 73 C CA -0.226 58.828 59.018 0.061 0.000 1.442 73 C CB -0.632 27.144 27.740 0.061 0.000 1.860 73 C HN 0.690 nan 8.230 nan 0.000 0.459 74 V N 3.291 123.227 119.914 0.038 0.000 3.040 74 V HA 0.922 4.994 4.120 -0.081 0.000 0.312 74 V C -0.013 176.105 176.094 0.039 0.000 1.115 74 V CA -0.287 62.031 62.300 0.031 0.000 0.998 74 V CB 1.653 33.474 31.823 -0.003 0.000 1.042 74 V HN 0.731 nan 8.190 nan 0.000 0.433 75 T N -0.882 113.701 114.554 0.049 0.000 2.944 75 T HA 0.608 4.909 4.350 -0.081 0.000 0.284 75 T C -0.552 174.217 174.700 0.116 0.000 1.010 75 T CA -0.313 61.833 62.100 0.075 0.000 1.025 75 T CB 1.243 70.153 68.868 0.070 0.000 1.079 75 T HN 1.115 nan 8.240 nan 0.000 0.516 76 H N 0.610 119.694 119.070 0.023 0.000 3.036 76 H HA 0.366 4.871 4.556 -0.085 0.000 0.295 76 H C 0.587 175.931 175.328 0.026 0.000 1.124 76 H CA -0.652 55.410 56.048 0.024 0.000 1.507 76 H CB 0.913 30.683 29.762 0.013 0.000 1.591 76 H HN 0.918 nan 8.280 nan 0.000 0.510 77 T N 0.929 115.596 114.554 0.190 0.000 3.023 77 T HA 0.505 4.807 4.350 -0.081 0.000 0.253 77 T C 0.560 175.280 174.700 0.033 0.000 1.038 77 T CA 0.179 62.325 62.100 0.077 0.000 0.962 77 T CB 0.694 69.602 68.868 0.066 0.000 1.018 77 T HN 0.409 nan 8.240 nan 0.000 0.521 78 A N 0.429 123.276 122.820 0.044 0.000 2.572 78 A HA 0.891 5.162 4.320 -0.081 0.000 0.295 78 A C -0.874 176.709 177.584 -0.001 0.000 1.072 78 A CA -0.728 51.313 52.037 0.007 0.000 0.691 78 A CB 1.176 20.178 19.000 0.003 0.000 1.291 78 A HN 0.654 nan 8.150 nan 0.000 0.404 79 A N 0.323 123.135 122.820 -0.014 0.000 2.312 79 A HA 0.840 5.112 4.320 -0.081 0.000 0.328 79 A C -0.151 177.471 177.584 0.064 0.000 1.158 79 A CA -0.392 51.647 52.037 0.004 0.000 0.821 79 A CB 0.771 19.760 19.000 -0.018 0.000 1.170 79 A HN 0.961 nan 8.150 nan 0.000 0.490 80 T N 4.217 118.847 114.554 0.128 0.000 2.890 80 T HA 0.585 4.887 4.350 -0.081 0.000 0.295 80 T C -2.840 171.911 174.700 0.085 0.000 0.993 80 T CA -0.828 61.334 62.100 0.103 0.000 0.979 80 T CB 1.611 70.559 68.868 0.134 0.000 0.967 80 T HN 0.580 nan 8.240 nan 0.000 0.441 81 P HA 0.437 nan 4.420 nan 0.000 0.279 81 P C -2.890 174.389 177.300 -0.035 0.000 1.252 81 P CA -2.144 60.965 63.100 0.016 0.000 0.811 81 P CB -0.163 31.540 31.700 0.005 0.000 1.035 82 P HA 0.143 nan 4.420 nan 0.000 0.267 82 P C 1.001 178.235 177.300 -0.111 0.000 1.200 82 P CA 1.121 64.156 63.100 -0.109 0.000 0.772 82 P CB -0.071 31.573 31.700 -0.093 0.000 0.855 83 G N 1.050 109.755 108.800 -0.159 0.000 2.339 83 G HA2 -0.171 3.741 3.960 -0.081 0.000 0.209 83 G HA3 -0.171 3.741 3.960 -0.081 0.000 0.209 83 G C -0.108 174.706 174.900 -0.143 0.000 1.015 83 G CA -0.471 44.547 45.100 -0.137 0.000 0.635 83 G HN 0.451 nan 8.290 nan 0.000 0.499 84 L N 2.041 123.181 121.223 -0.140 0.000 2.436 84 L HA 0.497 4.789 4.340 -0.081 0.000 0.265 84 L C 0.526 177.291 176.870 -0.174 0.000 1.168 84 L CA -0.173 54.592 54.840 -0.124 0.000 0.815 84 L CB 1.060 43.068 42.059 -0.086 0.000 1.109 84 L HN 0.127 nan 8.230 nan 0.000 0.462 85 T N 1.876 116.349 114.554 -0.134 0.000 2.743 85 T HA 0.296 4.598 4.350 -0.081 0.000 0.293 85 T C -0.041 174.600 174.700 -0.098 0.000 0.945 85 T CA -0.438 61.572 62.100 -0.149 0.000 1.030 85 T CB 1.096 69.891 68.868 -0.122 0.000 0.912 85 T HN 0.188 nan 8.240 nan 0.000 0.483 86 V N 4.623 124.469 119.914 -0.114 0.000 2.406 86 V HA 0.304 4.375 4.120 -0.081 0.000 0.272 86 V C 0.622 176.703 176.094 -0.023 0.000 1.043 86 V CA -0.461 61.818 62.300 -0.035 0.000 0.915 86 V CB 1.194 32.997 31.823 -0.033 0.000 0.988 86 V HN 0.914 nan 8.190 nan 0.000 0.466 87 T N 5.043 119.603 114.554 0.010 0.000 2.756 87 T HA 0.471 4.772 4.350 -0.081 0.000 0.290 87 T C -0.221 174.494 174.700 0.024 0.000 0.985 87 T CA -0.275 61.813 62.100 -0.021 0.000 0.955 87 T CB 1.334 70.183 68.868 -0.032 0.000 0.930 87 T HN 0.346 nan 8.240 nan 0.000 0.451 88 V N 4.262 124.184 119.914 0.014 0.000 2.439 88 V HA 0.421 4.492 4.120 -0.081 0.000 0.282 88 V C 0.484 176.603 176.094 0.041 0.000 1.039 88 V CA -0.576 61.756 62.300 0.054 0.000 0.913 88 V CB 1.626 33.500 31.823 0.085 0.000 0.983 88 V HN 0.905 nan 8.190 nan 0.000 0.460 89 T N 4.509 119.097 114.554 0.058 0.000 2.771 89 T HA 0.688 4.989 4.350 -0.081 0.000 0.281 89 T C -0.048 174.725 174.700 0.122 0.000 0.982 89 T CA -0.272 61.869 62.100 0.067 0.000 0.978 89 T CB 1.440 70.341 68.868 0.054 0.000 0.930 89 T HN 0.891 nan 8.240 nan 0.000 0.447 90 A N 3.124 126.051 122.820 0.177 0.000 2.318 90 A HA 0.685 4.956 4.320 -0.081 0.000 0.317 90 A C -0.312 177.518 177.584 0.410 0.000 1.159 90 A CA -0.733 51.459 52.037 0.257 0.000 0.799 90 A CB 0.876 19.928 19.000 0.087 0.000 1.194 90 A HN 0.809 nan 8.150 nan 0.000 0.479 91 E N 2.729 123.187 120.200 0.429 0.000 2.191 91 E HA 0.427 4.729 4.350 -0.081 0.000 0.263 91 E C -1.429 175.304 176.600 0.221 0.000 0.881 91 E CA -0.774 55.807 56.400 0.302 0.000 0.757 91 E CB 1.237 31.033 29.700 0.160 0.000 1.147 91 E HN 0.630 nan 8.360 nan 0.000 0.414 92 L N 5.366 126.550 121.223 -0.065 0.000 2.418 92 L HA 0.159 4.451 4.340 -0.081 0.000 0.274 92 L C 0.856 177.545 176.870 -0.302 0.000 1.135 92 L CA 0.500 54.995 54.840 -0.576 0.000 0.870 92 L CB 0.378 41.956 42.059 -0.802 0.000 1.154 92 L HN 0.630 nan 8.230 nan 0.000 0.462 93 R N 2.137 122.461 120.500 -0.294 0.000 2.195 93 R HA 0.288 4.580 4.340 -0.081 0.000 0.197 93 R C -0.164 176.032 176.300 -0.173 0.000 0.990 93 R CA 0.826 56.830 56.100 -0.160 0.000 1.048 93 R CB 0.226 30.479 30.300 -0.077 0.000 0.997 93 R HN 0.815 nan 8.270 nan 0.000 0.502 94 S N -0.756 114.802 115.700 -0.237 0.000 2.586 94 S HA 0.360 4.781 4.470 -0.081 0.000 0.277 94 S C -0.763 173.704 174.600 -0.222 0.000 1.131 94 S CA -0.942 57.143 58.200 -0.191 0.000 0.848 94 S CB 1.573 64.700 63.200 -0.122 0.000 1.091 94 S HN -0.028 nan 8.310 nan 0.000 0.453 95 V N -1.202 118.605 119.914 -0.178 0.000 2.656 95 V HA 0.991 5.063 4.120 -0.081 0.000 0.307 95 V C -0.908 175.123 176.094 -0.104 0.000 1.051 95 V CA -0.547 61.658 62.300 -0.158 0.000 0.893 95 V CB 1.471 33.193 31.823 -0.168 0.000 0.999 95 V HN 1.078 nan 8.190 nan 0.000 0.426 96 E N 2.724 122.873 120.200 -0.084 0.000 2.448 96 E HA 0.595 4.897 4.350 -0.081 0.000 0.288 96 E C 0.304 176.876 176.600 -0.047 0.000 0.936 96 E CA 0.842 57.207 56.400 -0.059 0.000 0.809 96 E CB 1.140 30.809 29.700 -0.052 0.000 1.408 96 E HN 1.693 nan 8.360 nan 0.000 0.393 97 G N 3.076 111.853 108.800 -0.040 0.000 2.531 97 G HA2 -0.336 3.575 3.960 -0.081 0.000 0.274 97 G HA3 -0.336 3.575 3.960 -0.081 0.000 0.274 97 G C 0.495 175.377 174.900 -0.029 0.000 1.159 97 G CA -0.024 45.059 45.100 -0.029 0.000 0.969 97 G HN 0.411 nan 8.290 nan 0.000 0.554 98 R N 1.428 121.915 120.500 -0.022 0.000 2.319 98 R HA 0.160 4.452 4.340 -0.081 0.000 0.204 98 R C 0.772 177.055 176.300 -0.027 0.000 0.954 98 R CA 0.357 56.446 56.100 -0.018 0.000 1.066 98 R CB -0.216 30.078 30.300 -0.010 0.000 0.991 98 R HN 0.370 nan 8.270 nan 0.000 0.486 99 R N 0.644 121.120 120.500 -0.040 0.000 2.460 99 R HA 0.436 4.728 4.340 -0.081 0.000 0.303 99 R C -0.497 175.756 176.300 -0.078 0.000 0.968 99 R CA -1.019 55.052 56.100 -0.049 0.000 0.889 99 R CB 1.367 31.639 30.300 -0.047 0.000 1.123 99 R HN -0.133 nan 8.270 nan 0.000 0.455 100 L N 0.379 121.555 121.223 -0.078 0.000 2.362 100 L HA 0.460 4.751 4.340 -0.081 0.000 0.271 100 L C 0.206 176.976 176.870 -0.166 0.000 1.002 100 L CA -0.325 54.415 54.840 -0.167 0.000 0.818 100 L CB 2.000 43.976 42.059 -0.138 0.000 1.298 100 L HN 0.499 nan 8.230 nan 0.000 0.420 101 S N 1.279 116.811 115.700 -0.281 0.000 2.473 101 S HA 0.752 5.174 4.470 -0.081 0.000 0.307 101 S C -1.785 172.651 174.600 -0.274 0.000 1.094 101 S CA -0.406 57.698 58.200 -0.161 0.000 1.070 101 S CB 0.516 63.659 63.200 -0.095 0.000 1.019 101 S HN 0.404 nan 8.310 nan 0.000 0.480 102 W N 2.940 124.233 121.300 -0.011 0.000 2.736 102 W HA 0.584 5.198 4.660 -0.078 0.000 0.335 102 W C -0.058 176.493 176.519 0.054 0.000 1.059 102 W CA -0.958 56.405 57.345 0.031 0.000 1.226 102 W CB 1.030 30.532 29.460 0.070 0.000 1.416 102 W HN 0.603 nan 8.180 nan 0.000 0.505 103 R N 2.426 123.091 120.500 0.276 0.000 2.234 103 R HA 0.573 4.864 4.340 -0.081 0.000 0.324 103 R C -1.060 175.376 176.300 0.226 0.000 1.054 103 R CA -0.342 55.877 56.100 0.198 0.000 0.912 103 R CB 0.340 30.717 30.300 0.128 0.000 1.030 103 R HN 0.408 nan 8.270 nan 0.000 0.455 104 V N 1.873 121.896 119.914 0.181 0.000 2.715 104 V HA 0.881 4.952 4.120 -0.081 0.000 0.310 104 V C -0.579 175.576 176.094 0.101 0.000 1.054 104 V CA -0.481 61.903 62.300 0.141 0.000 0.928 104 V CB 1.739 33.627 31.823 0.109 0.000 1.007 104 V HN 0.924 nan 8.190 nan 0.000 0.437 105 S N 1.915 117.670 115.700 0.092 0.000 2.588 105 S HA 0.983 5.404 4.470 -0.081 0.000 0.275 105 S C -0.570 174.081 174.600 0.086 0.000 1.130 105 S CA -0.273 57.978 58.200 0.084 0.000 0.855 105 S CB 1.845 65.099 63.200 0.089 0.000 1.116 105 S HN 2.321 nan 8.310 nan 0.000 0.472 106 A N 1.567 124.444 122.820 0.094 0.000 2.455 106 A HA 0.795 5.066 4.320 -0.081 0.000 0.300 106 A C -1.325 176.346 177.584 0.145 0.000 1.040 106 A CA -0.509 51.594 52.037 0.110 0.000 0.697 106 A CB 1.370 20.429 19.000 0.098 0.000 1.265 106 A HN 0.966 nan 8.150 nan 0.000 0.407 107 H N 1.627 120.722 119.070 0.042 0.000 2.806 107 H HA 0.373 4.870 4.556 -0.099 0.000 0.367 107 H C -1.178 174.162 175.328 0.019 0.000 1.136 107 H CA -0.193 55.875 56.048 0.033 0.000 1.178 107 H CB 2.303 32.074 29.762 0.015 0.000 1.718 107 H HN 0.775 nan 8.280 nan 0.000 0.540 108 D N 1.946 122.353 120.400 0.011 0.000 2.463 108 D HA 0.178 4.770 4.640 -0.081 0.000 0.224 108 D C 1.392 177.751 176.300 0.099 0.000 1.174 108 D CA 0.378 54.405 54.000 0.045 0.000 0.829 108 D CB 0.210 41.005 40.800 -0.008 0.000 0.993 108 D HN 0.911 nan 8.370 nan 0.000 0.497 109 G N -0.832 108.179 108.800 0.352 0.000 2.253 109 G HA2 -0.341 3.570 3.960 -0.081 0.000 0.251 109 G HA3 -0.341 3.570 3.960 -0.081 0.000 0.251 109 G C 0.875 175.912 174.900 0.228 0.000 0.998 109 G CA 0.401 45.646 45.100 0.242 0.000 0.621 109 G HN 0.373 nan 8.290 nan 0.000 0.524 110 V N -0.128 119.849 119.914 0.105 0.000 2.996 110 V HA 0.319 4.391 4.120 -0.081 0.000 0.235 110 V C 0.520 176.574 176.094 -0.067 0.000 1.205 110 V CA 1.408 63.730 62.300 0.037 0.000 1.225 110 V CB 0.525 32.346 31.823 -0.005 0.000 0.995 110 V HN 0.349 nan 8.190 nan 0.000 0.484 111 D N 0.116 120.344 120.400 -0.286 0.000 2.527 111 D HA 0.347 4.938 4.640 -0.081 0.000 0.233 111 D C -0.720 175.123 176.300 -0.761 0.000 1.063 111 D CA -0.503 53.279 54.000 -0.363 0.000 0.880 111 D CB 1.774 42.482 40.800 -0.154 0.000 1.457 111 D HN 0.065 nan 8.370 nan 0.000 0.475 112 E N 1.231 121.143 120.200 -0.480 0.000 2.366 112 E HA 0.095 4.396 4.350 -0.081 0.000 0.266 112 E C 1.030 177.577 176.600 -0.088 0.000 1.015 112 E CA 0.047 56.312 56.400 -0.225 0.000 0.906 112 E CB 1.161 30.869 29.700 0.014 0.000 0.979 112 E HN 0.472 nan 8.360 nan 0.000 0.443 113 I N -0.270 120.293 120.570 -0.012 0.000 3.854 113 I HA 0.373 4.494 4.170 -0.081 0.000 0.312 113 I C 0.821 177.037 176.117 0.164 0.000 1.273 113 I CA -0.084 61.278 61.300 0.104 0.000 1.298 113 I CB 0.704 38.807 38.000 0.173 0.000 1.071 113 I HN 0.380 nan 8.210 nan 0.000 0.428 114 G N 0.613 109.468 108.800 0.091 0.000 2.338 114 G HA2 0.480 4.391 3.960 -0.081 0.000 0.295 114 G HA3 0.480 4.391 3.960 -0.081 0.000 0.295 114 G C -1.288 173.643 174.900 0.052 0.000 1.461 114 G CA 0.048 45.190 45.100 0.070 0.000 0.817 114 G HN 0.525 nan 8.290 nan 0.000 0.556 115 S N -1.393 114.336 115.700 0.048 0.000 2.615 115 S HA 1.027 5.448 4.470 -0.081 0.000 0.268 115 S C 0.086 174.718 174.600 0.054 0.000 1.146 115 S CA 0.455 58.688 58.200 0.055 0.000 0.818 115 S CB 1.477 64.716 63.200 0.066 0.000 1.111 115 S HN 2.834 nan 8.310 nan 0.000 0.465 116 G N 0.358 109.198 108.800 0.068 0.000 2.491 116 G HA2 0.501 4.413 3.960 -0.081 0.000 0.183 116 G HA3 0.501 4.413 3.960 -0.081 0.000 0.183 116 G C -0.738 174.222 174.900 0.100 0.000 1.221 116 G CA 0.294 45.437 45.100 0.073 0.000 0.996 116 G HN 1.978 nan 8.290 nan 0.000 0.474 117 T N -2.612 112.009 114.554 0.111 0.000 2.906 117 T HA 0.715 5.016 4.350 -0.081 0.000 0.295 117 T C -1.174 173.657 174.700 0.218 0.000 1.061 117 T CA -0.485 61.707 62.100 0.154 0.000 1.000 117 T CB 2.367 71.302 68.868 0.112 0.000 1.103 117 T HN 1.382 nan 8.240 nan 0.000 0.486 118 H N -0.242 118.912 119.070 0.140 0.000 2.877 118 H HA 0.564 5.072 4.556 -0.079 0.000 0.347 118 H C -1.347 174.104 175.328 0.205 0.000 1.042 118 H CA -0.491 55.636 56.048 0.133 0.000 1.276 118 H CB 1.801 31.618 29.762 0.091 0.000 1.681 118 H HN 0.791 nan 8.280 nan 0.000 0.521 119 E N 4.340 124.389 120.200 -0.251 0.000 2.183 119 E HA 0.476 4.778 4.350 -0.081 0.000 0.271 119 E C -0.664 175.713 176.600 -0.372 0.000 0.919 119 E CA -0.904 55.367 56.400 -0.214 0.000 0.781 119 E CB 1.215 30.872 29.700 -0.072 0.000 1.140 119 E HN 0.622 nan 8.360 nan 0.000 0.402 120 R N 1.051 121.436 120.500 -0.192 0.000 2.854 120 R HA 0.718 5.010 4.340 -0.081 0.000 0.271 120 R C -1.238 175.031 176.300 -0.052 0.000 0.994 120 R CA -0.922 55.105 56.100 -0.121 0.000 0.945 120 R CB 2.143 32.418 30.300 -0.042 0.000 1.194 120 R HN 0.432 nan 8.270 nan 0.000 0.476 121 A N 1.605 124.394 122.820 -0.052 0.000 2.356 121 A HA 0.481 4.752 4.320 -0.081 0.000 0.310 121 A C -0.495 177.059 177.584 -0.049 0.000 1.075 121 A CA -0.669 51.341 52.037 -0.045 0.000 0.746 121 A CB 1.425 20.395 19.000 -0.050 0.000 1.221 121 A HN 0.399 nan 8.150 nan 0.000 0.443 122 V N 3.817 123.715 119.914 -0.027 0.000 2.572 122 V HA 0.305 4.377 4.120 -0.081 0.000 0.291 122 V C 0.336 176.412 176.094 -0.030 0.000 1.039 122 V CA 0.506 62.793 62.300 -0.021 0.000 1.055 122 V CB 0.253 32.079 31.823 0.005 0.000 0.969 122 V HN 0.738 nan 8.190 nan 0.000 0.482 123 I N 1.436 121.975 120.570 -0.051 0.000 2.892 123 I HA 0.553 4.675 4.170 -0.081 0.000 0.306 123 I C -0.262 175.877 176.117 0.036 0.000 1.078 123 I CA -0.903 60.376 61.300 -0.034 0.000 1.032 123 I CB 2.145 40.035 38.000 -0.184 0.000 1.229 123 I HN 0.610 nan 8.210 nan 0.000 0.435 124 H N 5.014 124.093 119.070 0.014 0.000 2.761 124 H HA 0.356 4.864 4.556 -0.081 0.000 0.284 124 H C 0.341 175.722 175.328 0.088 0.000 1.105 124 H CA -0.287 55.786 56.048 0.042 0.000 1.352 124 H CB 1.477 31.265 29.762 0.045 0.000 1.423 124 H HN 0.809 nan 8.280 nan 0.000 0.464 125 L N 3.252 124.312 121.223 -0.271 0.000 1.997 125 L HA -0.238 4.053 4.340 -0.081 0.000 0.216 125 L C 2.163 179.014 176.870 -0.031 0.000 1.074 125 L CA 1.388 56.175 54.840 -0.089 0.000 0.763 125 L CB -0.181 41.813 42.059 -0.110 0.000 0.890 125 L HN 0.556 nan 8.230 nan 0.000 0.434 126 E N -0.011 120.024 120.200 -0.276 0.000 2.216 126 E HA -0.114 4.187 4.350 -0.081 0.000 0.192 126 E C 2.118 178.832 176.600 0.190 0.000 0.988 126 E CA 0.746 57.146 56.400 -0.001 0.000 0.834 126 E CB -0.055 29.656 29.700 0.018 0.000 0.772 126 E HN 0.458 nan 8.360 nan 0.000 0.479 127 K N 0.022 120.691 120.400 0.448 0.000 2.025 127 K HA -0.106 4.165 4.320 -0.081 0.000 0.207 127 K C 2.068 178.798 176.600 0.216 0.000 1.049 127 K CA 1.029 57.500 56.287 0.306 0.000 0.933 127 K CB -0.288 32.388 32.500 0.293 0.000 0.714 127 K HN 0.068 nan 8.250 nan 0.000 0.438 128 F N 2.867 122.879 119.950 0.105 0.000 2.134 128 F HA -0.177 4.301 4.527 -0.081 0.000 0.299 128 F C 1.777 177.593 175.800 0.026 0.000 1.097 128 F CA 1.359 59.389 58.000 0.049 0.000 1.264 128 F CB -0.282 38.737 39.000 0.031 0.000 1.001 128 F HN 0.007 nan 8.300 nan 0.000 0.479 129 N N 0.864 119.543 118.700 -0.034 0.000 2.149 129 N HA -0.170 4.521 4.740 -0.081 0.000 0.188 129 N C 2.011 177.429 175.510 -0.153 0.000 1.019 129 N CA 1.524 54.492 53.050 -0.138 0.000 0.857 129 N CB -0.815 37.664 38.487 -0.014 0.000 0.997 129 N HN 0.448 nan 8.380 nan 0.000 0.426 130 A N 1.185 123.961 122.820 -0.072 0.000 1.902 130 A HA -0.104 4.167 4.320 -0.081 0.000 0.217 130 A C 2.189 179.715 177.584 -0.096 0.000 1.181 130 A CA 1.191 53.194 52.037 -0.056 0.000 0.623 130 A CB -0.225 18.773 19.000 -0.003 0.000 0.818 130 A HN 0.032 nan 8.150 nan 0.000 0.443 131 K N -0.206 120.116 120.400 -0.130 0.000 2.026 131 K HA -0.045 4.226 4.320 -0.081 0.000 0.208 131 K C 1.881 178.356 176.600 -0.208 0.000 1.048 131 K CA 1.341 57.543 56.287 -0.141 0.000 0.929 131 K CB -0.846 31.586 32.500 -0.113 0.000 0.713 131 K HN 0.312 nan 8.250 nan 0.000 0.439 132 V N 1.111 120.801 119.914 -0.374 0.000 2.913 132 V HA -0.134 3.938 4.120 -0.081 0.000 0.260 132 V C 2.373 178.355 176.094 -0.186 0.000 1.098 132 V CA 1.309 63.406 62.300 -0.339 0.000 1.121 132 V CB -0.484 31.028 31.823 -0.518 0.000 0.714 132 V HN 0.291 nan 8.190 nan 0.000 0.487 133 R N -0.299 120.109 120.500 -0.152 0.000 2.200 133 R HA -0.005 4.287 4.340 -0.081 0.000 0.208 133 R C 1.939 178.199 176.300 -0.068 0.000 1.033 133 R CA 0.765 56.809 56.100 -0.092 0.000 1.000 133 R CB 0.083 30.339 30.300 -0.073 0.000 0.906 133 R HN 0.508 nan 8.270 nan 0.000 0.462 134 Q N -0.660 119.098 119.800 -0.071 0.000 2.319 134 Q HA 0.055 4.347 4.340 -0.081 0.000 0.202 134 Q C 0.924 176.898 176.000 -0.043 0.000 0.896 134 Q CA 0.313 56.087 55.803 -0.048 0.000 0.942 134 Q CB 0.769 29.482 28.738 -0.042 0.000 1.083 134 Q HN 0.104 nan 8.270 nan 0.000 0.510 135 K N -0.265 120.102 120.400 -0.054 0.000 2.355 135 K HA 0.120 4.391 4.320 -0.081 0.000 0.198 135 K C -0.218 176.359 176.600 -0.038 0.000 1.039 135 K CA 0.147 56.409 56.287 -0.043 0.000 1.075 135 K CB 0.940 33.409 32.500 -0.052 0.000 0.870 135 K HN -0.027 nan 8.250 nan 0.000 0.540 136 T N 3.570 118.098 114.554 -0.043 0.000 2.814 136 T HA 0.173 4.475 4.350 -0.081 0.000 0.297 136 T C -2.003 172.682 174.700 -0.025 0.000 0.956 136 T CA -1.171 60.907 62.100 -0.035 0.000 1.123 136 T CB 0.992 69.836 68.868 -0.040 0.000 0.902 136 T HN 0.122 nan 8.240 nan 0.000 0.528 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.091 63.100 -0.014 0.000 0.800 137 P CB 0.000 31.693 31.700 -0.011 0.000 0.726