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 3gze_1_D DATA FIRST_RESID 37 DATA SEQUENCE EWRGEVVHLS WSPRAFLLKN FLSDEECDYI VEKARPKMVX XXXXXXXXXX DATA SEQUENCE XXXXXXXXST GTWFAKGEDS VISKIEKRVA QVTMIPLENH EGLQVLHYHX DATA SEQUENCE XXXYEPHYDY FHXXXXXXXX HGGQRVVTML MYLTTVEEGG ETVLPNAEQK DATA SEQUENCE VTGDGWSEcA KRGLAVKPIK GDALMFYSLK PDGSNDPASL HGScPTLKGD DATA SEQUENCE KWSATKWIHV API 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.644 176.600 0.074 0.000 1.382 37 E CA 0.000 56.436 56.400 0.060 0.000 0.976 37 E CB 0.000 29.728 29.700 0.047 0.000 0.812 38 W N 4.077 125.351 121.300 -0.042 0.000 2.357 38 W HA 0.400 5.060 4.660 0.000 0.000 0.317 38 W C -0.374 176.135 176.519 -0.016 0.000 1.101 38 W CA -0.143 57.164 57.345 -0.063 0.000 1.380 38 W CB 0.399 29.778 29.460 -0.134 0.000 1.266 38 W HN -0.234 nan 8.180 nan 0.000 0.419 39 R N 5.469 125.495 120.500 -0.791 0.000 2.312 39 R HA 0.577 4.917 4.340 -0.000 0.000 0.310 39 R C 0.207 175.890 176.300 -1.030 0.000 1.064 39 R CA -0.527 55.133 56.100 -0.733 0.000 0.983 39 R CB 1.123 31.218 30.300 -0.341 0.000 1.139 39 R HN 0.601 nan 8.270 nan 0.000 0.536 40 G N 0.742 108.672 108.800 -1.449 0.000 2.658 40 G HA2 0.186 4.146 3.960 -0.000 0.000 0.292 40 G HA3 0.186 4.146 3.960 -0.000 0.000 0.292 40 G C -1.210 173.490 174.900 -0.333 0.000 1.320 40 G CA -0.602 43.923 45.100 -0.959 0.000 0.933 40 G HN 0.453 nan 8.290 nan 0.000 0.476 41 E N -0.121 120.037 120.200 -0.069 0.000 2.351 41 E HA 0.242 4.592 4.350 -0.000 0.000 0.266 41 E C -0.466 176.254 176.600 0.201 0.000 1.031 41 E CA -0.230 56.207 56.400 0.062 0.000 0.911 41 E CB 1.096 30.840 29.700 0.075 0.000 0.986 41 E HN 0.309 nan 8.360 nan 0.000 0.446 42 V N 5.545 125.572 119.914 0.189 0.000 2.398 42 V HA 0.333 4.453 4.120 -0.000 0.000 0.286 42 V C -0.746 175.471 176.094 0.205 0.000 1.026 42 V CA -0.566 61.878 62.300 0.240 0.000 0.868 42 V CB 1.544 33.510 31.823 0.239 0.000 0.982 42 V HN 0.423 nan 8.190 nan 0.000 0.443 43 V N 7.119 127.160 119.914 0.211 0.000 2.328 43 V HA 0.305 4.425 4.120 -0.000 0.000 0.278 43 V C 0.068 176.272 176.094 0.184 0.000 1.021 43 V CA -0.612 61.794 62.300 0.176 0.000 0.838 43 V CB 0.838 32.740 31.823 0.132 0.000 0.999 43 V HN 1.070 nan 8.190 nan 0.000 0.447 44 H N 4.777 123.905 119.070 0.096 0.000 3.046 44 H HA 0.213 4.769 4.556 0.000 0.000 0.303 44 H C 0.439 175.673 175.328 -0.157 0.000 1.002 44 H CA 0.315 56.340 56.048 -0.038 0.000 1.460 44 H CB 0.641 30.346 29.762 -0.094 0.000 1.493 44 H HN 0.615 nan 8.280 nan 0.000 0.559 45 L N 3.295 124.026 121.223 -0.820 0.000 2.265 45 L HA 0.185 4.525 4.340 -0.000 0.000 0.195 45 L C 0.558 177.002 176.870 -0.710 0.000 1.083 45 L CA 0.596 55.103 54.840 -0.556 0.000 0.798 45 L CB -0.183 41.656 42.059 -0.368 0.000 0.989 45 L HN 0.691 nan 8.230 nan 0.000 0.472 46 S N -3.431 111.640 115.700 -1.048 0.000 2.588 46 S HA 0.228 4.698 4.470 -0.000 0.000 0.269 46 S C -0.846 173.379 174.600 -0.624 0.000 1.157 46 S CA -0.898 56.913 58.200 -0.648 0.000 0.824 46 S CB 0.699 63.722 63.200 -0.295 0.000 1.126 46 S HN 0.243 nan 8.310 nan 0.000 0.464 47 W N 0.991 122.262 121.300 -0.048 0.000 2.683 47 W HA 0.395 5.055 4.660 -0.000 0.000 0.267 47 W C 1.150 177.668 176.519 -0.002 0.000 1.243 47 W CA 0.243 57.617 57.345 0.049 0.000 1.380 47 W CB 0.557 30.091 29.460 0.122 0.000 1.063 47 W HN 0.676 nan 8.180 nan 0.000 0.599 48 S N 1.455 117.274 115.700 0.199 0.000 2.746 48 S HA 0.303 4.773 4.470 -0.000 0.000 0.273 48 S C -2.420 172.201 174.600 0.035 0.000 1.172 48 S CA -1.859 56.410 58.200 0.114 0.000 1.116 48 S CB 0.655 63.918 63.200 0.104 0.000 1.057 48 S HN -0.262 nan 8.310 nan 0.000 0.483 49 P HA 0.205 nan 4.420 nan 0.000 0.273 49 P C -0.873 176.446 177.300 0.032 0.000 1.250 49 P CA -0.535 62.602 63.100 0.062 0.000 0.793 49 P CB 0.560 32.290 31.700 0.050 0.000 1.011 50 R N 0.449 121.027 120.500 0.130 0.000 2.345 50 R HA 0.468 4.808 4.340 -0.000 0.000 0.331 50 R C 0.015 176.295 176.300 -0.032 0.000 1.067 50 R CA 0.035 56.169 56.100 0.057 0.000 0.962 50 R CB -0.182 30.273 30.300 0.258 0.000 0.987 50 R HN 0.501 nan 8.270 nan 0.000 0.451 51 A N 4.160 126.611 122.820 -0.616 0.000 2.398 51 A HA 0.724 5.044 4.320 -0.000 0.000 0.301 51 A C -1.212 175.746 177.584 -1.043 0.000 1.041 51 A CA -0.645 51.082 52.037 -0.517 0.000 0.711 51 A CB 0.926 19.750 19.000 -0.293 0.000 1.240 51 A HN 0.568 nan 8.150 nan 0.000 0.420 52 F N 1.277 121.210 119.950 -0.029 0.000 2.569 52 F HA 0.565 5.092 4.527 -0.000 0.000 0.312 52 F C -0.483 175.316 175.800 -0.002 0.000 1.109 52 F CA -0.739 57.239 58.000 -0.037 0.000 0.919 52 F CB 2.276 41.281 39.000 0.008 0.000 1.211 52 F HN 0.421 nan 8.300 nan 0.000 0.446 53 L N 4.280 125.617 121.223 0.190 0.000 2.276 53 L HA 0.572 4.912 4.340 -0.000 0.000 0.286 53 L C -1.271 175.722 176.870 0.204 0.000 1.024 53 L CA -0.500 54.437 54.840 0.162 0.000 0.826 53 L CB 0.716 42.857 42.059 0.137 0.000 1.211 53 L HN 0.505 nan 8.230 nan 0.000 0.422 54 L N 6.271 127.596 121.223 0.170 0.000 2.288 54 L HA 0.382 4.722 4.340 -0.000 0.000 0.283 54 L C 0.051 177.110 176.870 0.316 0.000 1.072 54 L CA -0.113 54.881 54.840 0.257 0.000 0.862 54 L CB 0.321 42.391 42.059 0.018 0.000 1.245 54 L HN 0.395 nan 8.230 nan 0.000 0.432 55 K N 3.525 124.150 120.400 0.375 0.000 2.368 55 K HA 0.120 4.440 4.320 -0.000 0.000 0.282 55 K C 0.429 177.292 176.600 0.439 0.000 1.035 55 K CA -0.092 56.388 56.287 0.321 0.000 0.973 55 K CB 0.332 32.968 32.500 0.227 0.000 0.957 55 K HN 0.481 nan 8.250 nan 0.000 0.474 56 N N 2.183 121.082 118.700 0.332 0.000 2.725 56 N HA -0.236 4.504 4.740 -0.000 0.000 0.251 56 N C 0.476 176.262 175.510 0.459 0.000 1.031 56 N CA 0.327 53.569 53.050 0.319 0.000 0.720 56 N CB -0.911 37.717 38.487 0.234 0.000 0.930 56 N HN 0.547 nan 8.380 nan 0.000 0.543 57 F N 0.382 120.432 119.950 0.168 0.000 2.146 57 F HA 0.059 4.586 4.527 -0.000 0.000 0.298 57 F C 1.139 176.839 175.800 -0.166 0.000 1.096 57 F CA 1.226 59.084 58.000 -0.237 0.000 1.275 57 F CB 0.305 39.050 39.000 -0.424 0.000 1.008 57 F HN 0.133 nan 8.300 nan 0.000 0.480 58 L N -0.013 121.227 121.223 0.029 0.000 2.330 58 L HA 0.353 4.693 4.340 -0.000 0.000 0.271 58 L C 0.309 177.202 176.870 0.039 0.000 1.013 58 L CA -1.025 53.801 54.840 -0.024 0.000 0.816 58 L CB 1.702 43.788 42.059 0.044 0.000 1.287 58 L HN -0.047 nan 8.230 nan 0.000 0.435 59 S N -1.274 114.433 115.700 0.011 0.000 2.672 59 S HA 0.204 4.674 4.470 -0.000 0.000 0.276 59 S C 0.337 174.953 174.600 0.027 0.000 1.207 59 S CA -0.756 57.461 58.200 0.028 0.000 1.002 59 S CB 1.454 64.661 63.200 0.011 0.000 0.998 59 S HN 0.583 nan 8.310 nan 0.000 0.542 60 D N 0.996 121.413 120.400 0.028 0.000 2.178 60 D HA -0.064 4.576 4.640 -0.000 0.000 0.201 60 D C 1.585 177.893 176.300 0.015 0.000 0.980 60 D CA 1.311 55.325 54.000 0.023 0.000 0.842 60 D CB -0.290 40.520 40.800 0.017 0.000 0.948 60 D HN 0.683 nan 8.370 nan 0.000 0.472 61 E N 0.995 121.202 120.200 0.012 0.000 2.047 61 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 61 E C 2.027 178.648 176.600 0.036 0.000 0.987 61 E CA 0.802 57.212 56.400 0.017 0.000 0.799 61 E CB -0.128 29.574 29.700 0.004 0.000 0.752 61 E HN 0.360 nan 8.360 nan 0.000 0.449 62 E N -0.290 119.916 120.200 0.009 0.000 2.085 62 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 62 E C 2.071 178.708 176.600 0.062 0.000 0.994 62 E CA 1.281 57.685 56.400 0.007 0.000 0.801 62 E CB -0.161 29.513 29.700 -0.043 0.000 0.743 62 E HN 0.277 nan 8.360 nan 0.000 0.453 63 C N 1.063 120.389 119.300 0.043 0.000 2.429 63 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 63 C C 2.203 177.196 174.990 0.004 0.000 1.262 63 C CA 0.607 59.649 59.018 0.041 0.000 1.733 63 C CB -0.737 27.026 27.740 0.038 0.000 2.010 63 C HN 0.454 nan 8.230 nan 0.000 0.483 64 D N -0.800 119.599 120.400 -0.002 0.000 2.117 64 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 64 D C 1.733 178.008 176.300 -0.042 0.000 0.987 64 D CA 1.171 55.141 54.000 -0.050 0.000 0.829 64 D CB -0.556 40.225 40.800 -0.031 0.000 0.961 64 D HN 0.664 nan 8.370 nan 0.000 0.460 65 Y N 1.068 121.315 120.300 -0.088 0.000 2.128 65 Y HA -0.196 4.354 4.550 0.000 0.000 0.284 65 Y C 2.188 178.028 175.900 -0.100 0.000 1.154 65 Y CA 1.442 59.486 58.100 -0.092 0.000 1.149 65 Y CB -0.222 38.185 38.460 -0.089 0.000 0.976 65 Y HN -0.081 nan 8.280 nan 0.000 0.505 66 I N -1.125 119.529 120.570 0.140 0.000 2.142 66 I HA -0.317 3.853 4.170 -0.000 0.000 0.240 66 I C 2.267 178.409 176.117 0.042 0.000 1.078 66 I CA 1.260 62.625 61.300 0.108 0.000 1.343 66 I CB -0.585 37.511 38.000 0.161 0.000 1.046 66 I HN 0.088 nan 8.210 nan 0.000 0.405 67 V N 0.717 120.585 119.914 -0.076 0.000 2.278 67 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 67 V C 2.508 178.428 176.094 -0.289 0.000 1.062 67 V CA 1.915 64.020 62.300 -0.325 0.000 1.038 67 V CB -0.644 30.801 31.823 -0.630 0.000 0.646 67 V HN 0.426 nan 8.190 nan 0.000 0.447 68 E N -0.260 119.787 120.200 -0.255 0.000 2.107 68 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 68 E C 2.224 178.723 176.600 -0.168 0.000 0.982 68 E CA 0.731 56.995 56.400 -0.227 0.000 0.809 68 E CB -0.245 29.311 29.700 -0.240 0.000 0.756 68 E HN 0.487 nan 8.360 nan 0.000 0.459 69 K N 0.263 120.541 120.400 -0.205 0.000 2.366 69 K HA 0.104 4.424 4.320 -0.000 0.000 0.198 69 K C 1.776 178.473 176.600 0.162 0.000 1.044 69 K CA 0.731 56.940 56.287 -0.129 0.000 0.973 69 K CB 0.138 32.430 32.500 -0.348 0.000 0.767 69 K HN 0.043 nan 8.250 nan 0.000 0.475 70 A N 0.891 123.855 122.820 0.239 0.000 1.943 70 A HA -0.006 4.314 4.320 -0.000 0.000 0.213 70 A C 2.218 179.926 177.584 0.207 0.000 1.181 70 A CA 0.423 52.659 52.037 0.332 0.000 0.653 70 A CB -0.217 19.019 19.000 0.394 0.000 0.833 70 A HN 0.136 nan 8.150 nan 0.000 0.451 71 R N 0.199 120.787 120.500 0.145 0.000 2.136 71 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 71 R C -0.779 175.594 176.300 0.122 0.000 1.131 71 R CA 2.488 58.673 56.100 0.142 0.000 0.937 71 R CB -1.145 29.170 30.300 0.025 0.000 0.863 71 R HN 0.424 nan 8.270 nan 0.000 0.435 72 P HA -0.120 nan 4.420 nan 0.000 0.222 72 P C 0.069 177.414 177.300 0.076 0.000 1.147 72 P CA 1.507 64.648 63.100 0.068 0.000 0.790 72 P CB 0.054 31.782 31.700 0.048 0.000 0.780 73 K N -1.572 118.882 120.400 0.091 0.000 2.356 73 K HA 0.148 4.468 4.320 -0.000 0.000 0.195 73 K C 0.898 177.533 176.600 0.059 0.000 1.037 73 K CA -0.024 56.308 56.287 0.074 0.000 1.014 73 K CB -0.058 32.488 32.500 0.077 0.000 0.815 73 K HN 0.096 nan 8.250 nan 0.000 0.507 74 M N 2.367 122.016 119.600 0.081 0.000 2.252 74 M HA 0.025 4.505 4.480 -0.000 0.000 0.348 74 M C 0.356 176.689 176.300 0.055 0.000 1.334 74 M CA 0.343 55.685 55.300 0.068 0.000 1.071 74 M CB -0.035 32.639 32.600 0.125 0.000 1.763 74 M HN -0.110 nan 8.290 nan 0.000 0.452 96 T N 0.004 114.438 114.554 -0.201 0.000 2.831 96 T HA 1.020 5.370 4.350 -0.000 0.000 0.287 96 T C 0.381 174.970 174.700 -0.185 0.000 1.070 96 T CA -0.478 61.540 62.100 -0.137 0.000 1.010 96 T CB 1.058 69.895 68.868 -0.052 0.000 1.264 96 T HN 2.128 nan 8.240 nan 0.000 0.532 97 G N -1.135 107.590 108.800 -0.125 0.000 2.356 97 G HA2 0.553 4.513 3.960 -0.000 0.000 0.294 97 G HA3 0.553 4.513 3.960 -0.000 0.000 0.294 97 G C -1.249 173.587 174.900 -0.108 0.000 1.423 97 G CA -0.040 44.963 45.100 -0.161 0.000 0.806 97 G HN 0.991 nan 8.290 nan 0.000 0.527 98 T N -1.363 113.072 114.554 -0.199 0.000 2.769 98 T HA 0.636 4.986 4.350 -0.000 0.000 0.306 98 T C -2.029 172.444 174.700 -0.378 0.000 1.400 98 T CA -0.471 61.526 62.100 -0.170 0.000 1.007 98 T CB 1.196 69.959 68.868 -0.176 0.000 1.392 98 T HN 0.580 nan 8.240 nan 0.000 0.500 99 W N 1.447 122.539 121.300 -0.348 0.000 2.689 99 W HA 0.758 5.418 4.660 -0.000 0.000 0.340 99 W C -1.095 175.143 176.519 -0.469 0.000 1.060 99 W CA -0.765 56.375 57.345 -0.341 0.000 1.218 99 W CB 1.083 30.476 29.460 -0.111 0.000 1.410 99 W HN 0.405 nan 8.180 nan 0.000 0.528 100 F N 2.048 122.163 119.950 0.275 0.000 2.436 100 F HA 0.634 5.162 4.527 0.000 0.000 0.340 100 F C 0.786 176.713 175.800 0.212 0.000 1.113 100 F CA -1.659 56.460 58.000 0.198 0.000 1.022 100 F CB 0.494 39.575 39.000 0.136 0.000 1.128 100 F HN 0.391 nan 8.300 nan 0.000 0.466 101 A N 3.255 126.285 122.820 0.350 0.000 2.483 101 A HA 0.176 4.496 4.320 -0.000 0.000 0.238 101 A C 0.367 178.074 177.584 0.204 0.000 1.070 101 A CA -0.433 51.739 52.037 0.226 0.000 0.770 101 A CB 0.012 19.106 19.000 0.156 0.000 1.008 101 A HN 0.791 nan 8.150 nan 0.000 0.497 102 K N 0.672 121.167 120.400 0.158 0.000 2.416 102 K HA 0.339 4.659 4.320 -0.000 0.000 0.283 102 K C 1.180 177.831 176.600 0.084 0.000 1.037 102 K CA 1.297 57.658 56.287 0.123 0.000 0.995 102 K CB 0.082 32.642 32.500 0.100 0.000 0.938 102 K HN 1.498 nan 8.250 nan 0.000 0.475 103 G N 2.813 111.652 108.800 0.065 0.000 2.198 103 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.260 103 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.260 103 G C 0.621 175.543 174.900 0.038 0.000 1.025 103 G CA 0.853 45.974 45.100 0.035 0.000 0.769 103 G HN 0.850 nan 8.290 nan 0.000 0.507 104 E N 0.154 120.390 120.200 0.061 0.000 2.046 104 E HA 0.034 4.384 4.350 -0.000 0.000 0.190 104 E C 1.019 177.642 176.600 0.038 0.000 0.982 104 E CA 1.330 57.772 56.400 0.070 0.000 0.800 104 E CB 0.070 29.848 29.700 0.131 0.000 0.756 104 E HN 0.636 nan 8.360 nan 0.000 0.449 105 D N -1.569 118.836 120.400 0.009 0.000 2.559 105 D HA 0.072 4.712 4.640 -0.000 0.000 0.250 105 D C 0.276 176.546 176.300 -0.050 0.000 1.135 105 D CA -0.345 53.648 54.000 -0.011 0.000 0.955 105 D CB 1.114 41.921 40.800 0.011 0.000 1.442 105 D HN -0.072 nan 8.370 nan 0.000 0.471 106 S N -0.113 115.548 115.700 -0.065 0.000 2.387 106 S HA -0.074 4.396 4.470 -0.000 0.000 0.226 106 S C 1.777 176.282 174.600 -0.158 0.000 1.026 106 S CA 1.280 59.425 58.200 -0.092 0.000 0.972 106 S CB -0.358 62.796 63.200 -0.077 0.000 0.814 106 S HN 0.370 nan 8.310 nan 0.000 0.477 107 V N 1.745 121.493 119.914 -0.277 0.000 2.307 107 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 107 V C 2.232 178.159 176.094 -0.278 0.000 1.045 107 V CA 1.836 63.894 62.300 -0.404 0.000 1.024 107 V CB -0.570 30.711 31.823 -0.904 0.000 0.651 107 V HN 0.492 nan 8.190 nan 0.000 0.449 108 I N -0.304 120.130 120.570 -0.225 0.000 2.394 108 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 108 I C 2.551 178.631 176.117 -0.063 0.000 1.136 108 I CA 1.150 62.378 61.300 -0.120 0.000 1.425 108 I CB -0.376 37.559 38.000 -0.107 0.000 1.079 108 I HN 0.180 nan 8.210 nan 0.000 0.425 109 S N 0.397 116.058 115.700 -0.065 0.000 2.400 109 S HA -0.253 4.217 4.470 -0.000 0.000 0.232 109 S C 2.043 176.616 174.600 -0.046 0.000 1.025 109 S CA 1.520 59.696 58.200 -0.039 0.000 0.993 109 S CB -0.202 62.975 63.200 -0.037 0.000 0.808 109 S HN 0.385 nan 8.310 nan 0.000 0.478 110 K N 0.682 121.038 120.400 -0.073 0.000 2.167 110 K HA 0.101 4.421 4.320 -0.000 0.000 0.203 110 K C 1.840 178.396 176.600 -0.073 0.000 1.052 110 K CA 0.856 57.099 56.287 -0.074 0.000 0.956 110 K CB -0.113 32.329 32.500 -0.096 0.000 0.735 110 K HN 0.315 nan 8.250 nan 0.000 0.451 111 I N 1.109 121.633 120.570 -0.076 0.000 2.353 111 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 111 I C 1.870 177.999 176.117 0.020 0.000 1.119 111 I CA 1.124 62.388 61.300 -0.061 0.000 1.417 111 I CB -0.145 37.834 38.000 -0.035 0.000 1.078 111 I HN 0.224 nan 8.210 nan 0.000 0.421 112 E N 1.054 121.269 120.200 0.025 0.000 2.077 112 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 112 E C 2.122 178.740 176.600 0.031 0.000 0.989 112 E CA 1.144 57.577 56.400 0.055 0.000 0.800 112 E CB -0.024 29.696 29.700 0.033 0.000 0.746 112 E HN 0.373 nan 8.360 nan 0.000 0.452 113 K N 0.534 120.933 120.400 -0.001 0.000 2.097 113 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 113 K C 2.221 178.841 176.600 0.033 0.000 1.049 113 K CA 0.886 57.170 56.287 -0.004 0.000 0.933 113 K CB -0.016 32.475 32.500 -0.014 0.000 0.717 113 K HN -0.057 nan 8.250 nan 0.000 0.442 114 R N 0.472 120.987 120.500 0.026 0.000 2.115 114 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 114 R C 1.880 178.293 176.300 0.189 0.000 1.111 114 R CA 0.945 57.062 56.100 0.028 0.000 0.976 114 R CB 0.051 30.232 30.300 -0.198 0.000 0.870 114 R HN -0.004 nan 8.270 nan 0.000 0.445 115 V N 0.982 121.041 119.914 0.242 0.000 2.307 115 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 115 V C 2.512 178.735 176.094 0.214 0.000 1.045 115 V CA 1.804 64.241 62.300 0.228 0.000 1.024 115 V CB -0.788 31.136 31.823 0.167 0.000 0.651 115 V HN 0.490 nan 8.190 nan 0.000 0.449 116 A N -0.534 122.444 122.820 0.264 0.000 1.892 116 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 116 A C 2.212 179.887 177.584 0.152 0.000 1.188 116 A CA 1.967 54.143 52.037 0.232 0.000 0.631 116 A CB -0.524 18.498 19.000 0.036 0.000 0.822 116 A HN 0.555 nan 8.150 nan 0.000 0.447 117 Q N -0.422 119.454 119.800 0.127 0.000 2.050 117 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 117 Q C 2.461 178.541 176.000 0.134 0.000 0.980 117 Q CA 2.188 58.064 55.803 0.121 0.000 0.840 117 Q CB -0.989 27.827 28.738 0.130 0.000 0.898 117 Q HN 0.813 nan 8.270 nan 0.000 0.424 118 V N -1.083 118.922 119.914 0.150 0.000 2.667 118 V HA -0.091 4.029 4.120 -0.000 0.000 0.252 118 V C 2.121 178.248 176.094 0.054 0.000 1.065 118 V CA 1.975 64.355 62.300 0.134 0.000 1.083 118 V CB -1.232 30.683 31.823 0.153 0.000 0.692 118 V HN 0.394 nan 8.190 nan 0.000 0.468 119 T N -3.405 111.171 114.554 0.037 0.000 3.057 119 T HA 0.196 4.546 4.350 -0.000 0.000 0.254 119 T C 1.139 175.881 174.700 0.069 0.000 1.094 119 T CA 0.615 62.719 62.100 0.006 0.000 1.088 119 T CB -0.449 68.375 68.868 -0.073 0.000 0.934 119 T HN 0.454 nan 8.240 nan 0.000 0.497 120 M N 0.143 119.798 119.600 0.092 0.000 2.576 120 M HA -0.126 4.354 4.480 -0.000 0.000 0.200 120 M C -0.963 175.406 176.300 0.114 0.000 0.487 120 M CA 0.476 55.836 55.300 0.100 0.000 0.553 120 M CB -1.727 30.926 32.600 0.088 0.000 2.042 120 M HN 0.419 nan 8.290 nan 0.000 0.758 121 I N 1.183 121.842 120.570 0.148 0.000 2.418 121 I HA 0.426 4.596 4.170 -0.000 0.000 0.287 121 I C -1.714 174.567 176.117 0.273 0.000 1.008 121 I CA -2.127 59.285 61.300 0.188 0.000 1.104 121 I CB 1.781 39.877 38.000 0.160 0.000 1.264 121 I HN -0.137 nan 8.210 nan 0.000 0.438 122 P HA 0.059 nan 4.420 nan 0.000 0.270 122 P C 0.864 178.160 177.300 -0.006 0.000 1.223 122 P CA -0.162 62.981 63.100 0.072 0.000 0.785 122 P CB 1.311 33.045 31.700 0.056 0.000 0.923 123 L N 1.005 122.097 121.223 -0.218 0.000 2.079 123 L HA -0.223 4.116 4.340 -0.000 0.000 0.210 123 L C 2.251 179.023 176.870 -0.163 0.000 1.081 123 L CA 1.805 56.368 54.840 -0.462 0.000 0.752 123 L CB -0.662 41.237 42.059 -0.267 0.000 0.896 123 L HN 0.377 nan 8.230 nan 0.000 0.433 124 E N -0.204 119.978 120.200 -0.030 0.000 2.333 124 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 124 E C 1.454 178.113 176.600 0.100 0.000 1.007 124 E CA 0.740 57.158 56.400 0.030 0.000 0.845 124 E CB -0.114 29.600 29.700 0.024 0.000 0.766 124 E HN 0.419 nan 8.360 nan 0.000 0.507 125 N N -0.710 118.110 118.700 0.200 0.000 2.373 125 N HA 0.009 4.749 4.740 -0.000 0.000 0.181 125 N C -0.408 175.335 175.510 0.388 0.000 1.082 125 N CA 0.237 53.454 53.050 0.280 0.000 0.885 125 N CB 0.261 38.926 38.487 0.297 0.000 0.977 125 N HN 0.319 nan 8.380 nan 0.000 0.462 126 H N 0.478 119.637 119.070 0.149 0.000 2.511 126 H HA 0.214 4.770 4.556 -0.000 0.000 0.346 126 H C 0.032 175.487 175.328 0.211 0.000 1.128 126 H CA -0.464 55.700 56.048 0.195 0.000 1.342 126 H CB 1.329 31.172 29.762 0.135 0.000 1.470 126 H HN 0.109 nan 8.280 nan 0.000 0.546 127 E N 0.960 121.415 120.200 0.426 0.000 2.351 127 E HA 0.187 4.537 4.350 -0.000 0.000 0.255 127 E C 0.613 177.445 176.600 0.387 0.000 1.188 127 E CA -0.746 55.894 56.400 0.399 0.000 0.940 127 E CB 0.754 30.804 29.700 0.583 0.000 1.094 127 E HN 0.655 nan 8.360 nan 0.000 0.474 128 G N 0.079 109.125 108.800 0.410 0.000 2.611 128 G HA2 0.273 4.233 3.960 -0.000 0.000 0.273 128 G HA3 0.273 4.233 3.960 -0.000 0.000 0.273 128 G C -0.897 174.280 174.900 0.462 0.000 1.305 128 G CA -0.537 44.809 45.100 0.411 0.000 1.010 128 G HN 0.264 nan 8.290 nan 0.000 0.509 129 L N -0.387 121.046 121.223 0.349 0.000 2.265 129 L HA 0.386 4.726 4.340 -0.000 0.000 0.288 129 L C 0.338 177.098 176.870 -0.183 0.000 1.058 129 L CA -0.361 54.550 54.840 0.117 0.000 0.809 129 L CB 1.385 43.588 42.059 0.240 0.000 1.179 129 L HN 0.574 nan 8.230 nan 0.000 0.429 130 Q N 4.156 123.561 119.800 -0.659 0.000 2.278 130 Q HA 0.538 4.878 4.340 -0.000 0.000 0.257 130 Q C -1.672 173.953 176.000 -0.626 0.000 0.928 130 Q CA -0.708 54.424 55.803 -1.119 0.000 0.932 130 Q CB 1.501 29.229 28.738 -1.684 0.000 1.221 130 Q HN 0.581 nan 8.270 nan 0.000 0.434 131 V N 5.873 125.479 119.914 -0.513 0.000 2.459 131 V HA 0.470 4.590 4.120 -0.000 0.000 0.295 131 V C -0.310 175.618 176.094 -0.277 0.000 1.029 131 V CA -0.682 61.477 62.300 -0.234 0.000 0.874 131 V CB 1.539 33.364 31.823 0.002 0.000 0.985 131 V HN 0.764 nan 8.190 nan 0.000 0.438 132 L N 4.373 125.451 121.223 -0.243 0.000 2.385 132 L HA 0.544 4.884 4.340 -0.000 0.000 0.273 132 L C -0.514 176.083 176.870 -0.455 0.000 0.990 132 L CA -0.516 54.081 54.840 -0.406 0.000 0.821 132 L CB 1.920 43.609 42.059 -0.617 0.000 1.279 132 L HN 0.705 nan 8.230 nan 0.000 0.412 133 H N 3.490 122.105 119.070 -0.759 0.000 2.638 133 H HA 0.316 4.872 4.556 0.000 0.000 0.303 133 H C -1.431 173.533 175.328 -0.607 0.000 1.034 133 H CA -0.643 54.783 56.048 -1.037 0.000 1.225 133 H CB 0.835 29.805 29.762 -1.320 0.000 1.394 133 H HN 0.473 nan 8.280 nan 0.000 0.477 134 Y N 5.358 125.295 120.300 -0.605 0.000 2.404 134 Y HA 0.188 4.738 4.550 -0.000 0.000 0.344 134 Y C 0.336 175.766 175.900 -0.784 0.000 0.995 134 Y CA -0.029 57.774 58.100 -0.495 0.000 1.201 134 Y CB 0.301 38.584 38.460 -0.294 0.000 1.151 134 Y HN 0.636 nan 8.280 nan 0.000 0.517 141 E N 7.954 128.029 120.200 -0.208 0.000 3.666 141 E HA 0.348 4.698 4.350 -0.000 0.000 0.230 141 E C -2.684 173.767 176.600 -0.248 0.000 1.235 141 E CA -2.105 54.146 56.400 -0.249 0.000 1.096 141 E CB 0.786 30.419 29.700 -0.111 0.000 1.287 141 E HN 0.287 nan 8.360 nan 0.000 0.406 142 P HA -0.046 nan 4.420 nan 0.000 0.265 142 P C -0.788 176.260 177.300 -0.421 0.000 1.187 142 P CA 0.664 63.485 63.100 -0.465 0.000 0.766 142 P CB 0.442 31.796 31.700 -0.577 0.000 0.820 143 H N 0.201 118.879 119.070 -0.654 0.000 2.990 143 H HA 0.390 4.946 4.556 -0.000 0.000 0.343 143 H C -1.215 173.606 175.328 -0.845 0.000 1.270 143 H CA -0.891 54.743 56.048 -0.690 0.000 1.118 143 H CB 0.249 29.762 29.762 -0.415 0.000 1.861 143 H HN 0.289 nan 8.280 nan 0.000 0.544 144 Y N 0.041 120.097 120.300 -0.407 0.000 2.352 144 Y HA 0.169 4.719 4.550 -0.000 0.000 0.326 144 Y C 0.790 176.531 175.900 -0.265 0.000 1.166 144 Y CA -0.534 57.247 58.100 -0.531 0.000 1.182 144 Y CB 1.069 38.787 38.460 -1.235 0.000 1.216 144 Y HN 0.584 nan 8.280 nan 0.000 0.474 145 D N 0.293 120.717 120.400 0.040 0.000 2.346 145 D HA -0.037 4.603 4.640 -0.000 0.000 0.206 145 D C -0.059 176.038 176.300 -0.338 0.000 1.001 145 D CA 0.428 54.380 54.000 -0.081 0.000 0.871 145 D CB -0.004 40.828 40.800 0.053 0.000 0.943 145 D HN 0.528 nan 8.370 nan 0.000 0.518 146 Y N -0.217 120.024 120.300 -0.098 0.000 2.379 146 Y HA 0.332 4.882 4.550 0.000 0.000 0.337 146 Y C -0.086 175.754 175.900 -0.100 0.000 1.238 146 Y CA -1.268 56.729 58.100 -0.172 0.000 1.405 146 Y CB -0.036 38.410 38.460 -0.024 0.000 1.310 146 Y HN -0.337 nan 8.280 nan 0.000 0.569 147 F N 3.818 123.952 119.950 0.306 0.000 2.412 147 F HA 0.304 4.830 4.527 -0.000 0.000 0.348 147 F C 0.764 176.753 175.800 0.316 0.000 1.102 147 F CA -0.152 57.950 58.000 0.171 0.000 1.196 147 F CB 0.359 39.394 39.000 0.057 0.000 1.144 147 F HN 0.700 nan 8.300 nan 0.000 0.541 158 G N 1.469 110.328 108.800 0.097 0.000 2.905 158 G HA2 0.121 4.081 3.960 -0.000 0.000 0.196 158 G HA3 0.121 4.081 3.960 -0.000 0.000 0.196 158 G C 0.750 175.785 174.900 0.225 0.000 1.044 158 G CA 0.724 45.858 45.100 0.057 0.000 0.778 158 G HN 1.555 nan 8.290 nan 0.000 0.474 159 G N 0.555 109.469 108.800 0.190 0.000 2.574 159 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.282 159 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.282 159 G C 0.107 175.263 174.900 0.426 0.000 1.257 159 G CA 0.651 45.883 45.100 0.220 0.000 0.956 159 G HN 1.046 nan 8.290 nan 0.000 0.560 160 Q N 0.817 120.818 119.800 0.334 0.000 2.474 160 Q HA 0.249 4.589 4.340 -0.000 0.000 0.256 160 Q C 0.977 177.056 176.000 0.132 0.000 1.048 160 Q CA 0.222 56.224 55.803 0.332 0.000 0.922 160 Q CB 0.363 29.221 28.738 0.200 0.000 1.288 160 Q HN 0.536 nan 8.270 nan 0.000 0.484 161 R N 0.770 121.193 120.500 -0.128 0.000 2.265 161 R HA 0.154 4.494 4.340 -0.000 0.000 0.314 161 R C 0.797 177.029 176.300 -0.112 0.000 1.053 161 R CA -0.216 55.659 56.100 -0.375 0.000 0.931 161 R CB 0.967 30.915 30.300 -0.588 0.000 1.024 161 R HN 0.404 nan 8.270 nan 0.000 0.457 162 V N 3.650 123.518 119.914 -0.076 0.000 2.788 162 V HA 0.135 4.255 4.120 -0.000 0.000 0.241 162 V C 0.008 176.067 176.094 -0.059 0.000 1.083 162 V CA 0.786 63.097 62.300 0.018 0.000 1.103 162 V CB 1.040 32.914 31.823 0.085 0.000 0.800 162 V HN 0.385 nan 8.190 nan 0.000 0.476 163 V N 0.500 120.289 119.914 -0.209 0.000 2.709 163 V HA 0.555 4.675 4.120 -0.000 0.000 0.308 163 V C -0.509 175.348 176.094 -0.396 0.000 1.062 163 V CA -0.358 61.676 62.300 -0.442 0.000 0.901 163 V CB 1.982 33.479 31.823 -0.543 0.000 1.003 163 V HN 0.368 nan 8.190 nan 0.000 0.425 164 T N 5.751 119.915 114.554 -0.650 0.000 2.841 164 T HA 0.622 4.972 4.350 -0.000 0.000 0.283 164 T C -0.510 173.750 174.700 -0.734 0.000 1.000 164 T CA -0.461 61.245 62.100 -0.657 0.000 0.977 164 T CB 1.267 69.637 68.868 -0.831 0.000 0.979 164 T HN 0.430 nan 8.240 nan 0.000 0.446 165 M N 3.627 122.905 119.600 -0.537 0.000 2.190 165 M HA 0.417 4.897 4.480 -0.000 0.000 0.312 165 M C -1.407 174.623 176.300 -0.450 0.000 0.990 165 M CA -0.855 54.151 55.300 -0.490 0.000 0.927 165 M CB 1.898 34.202 32.600 -0.494 0.000 1.571 165 M HN 0.312 nan 8.290 nan 0.000 0.427 166 L N 4.730 125.707 121.223 -0.411 0.000 2.276 166 L HA 0.516 4.856 4.340 -0.000 0.000 0.286 166 L C -0.805 175.713 176.870 -0.586 0.000 1.024 166 L CA 0.275 54.864 54.840 -0.418 0.000 0.826 166 L CB 1.073 42.952 42.059 -0.301 0.000 1.211 166 L HN 0.676 nan 8.230 nan 0.000 0.422 167 M N 4.883 124.204 119.600 -0.464 0.000 2.101 167 M HA 0.365 4.845 4.480 -0.000 0.000 0.340 167 M C -1.241 174.883 176.300 -0.293 0.000 1.057 167 M CA -0.446 54.633 55.300 -0.368 0.000 0.984 167 M CB 0.945 33.460 32.600 -0.143 0.000 1.560 167 M HN 0.257 nan 8.290 nan 0.000 0.435 168 Y N 3.713 124.046 120.300 0.054 0.000 2.480 168 Y HA 0.148 4.698 4.550 -0.000 0.000 0.341 168 Y C 0.920 176.877 175.900 0.094 0.000 1.031 168 Y CA -0.285 57.862 58.100 0.079 0.000 1.295 168 Y CB 0.055 38.548 38.460 0.055 0.000 1.162 168 Y HN 0.667 nan 8.280 nan 0.000 0.523 169 L N 2.220 123.603 121.223 0.267 0.000 2.509 169 L HA 0.098 4.438 4.340 -0.000 0.000 0.222 169 L C 0.553 177.514 176.870 0.152 0.000 1.123 169 L CA 0.474 55.428 54.840 0.189 0.000 0.856 169 L CB -0.114 42.069 42.059 0.207 0.000 0.985 169 L HN 0.727 nan 8.230 nan 0.000 0.456 170 T N -4.189 110.484 114.554 0.200 0.000 2.932 170 T HA 0.322 4.672 4.350 -0.000 0.000 0.318 170 T C -0.353 174.409 174.700 0.103 0.000 1.265 170 T CA -0.597 61.586 62.100 0.138 0.000 1.036 170 T CB 2.121 71.096 68.868 0.178 0.000 1.209 170 T HN -0.211 nan 8.240 nan 0.000 0.484 171 T N 2.379 116.963 114.554 0.051 0.000 2.743 171 T HA 0.515 4.865 4.350 -0.000 0.000 0.293 171 T C -0.039 174.654 174.700 -0.012 0.000 0.945 171 T CA -0.495 61.603 62.100 -0.003 0.000 1.030 171 T CB 0.741 69.603 68.868 -0.009 0.000 0.912 171 T HN 0.636 nan 8.240 nan 0.000 0.483 172 V N 4.199 124.080 119.914 -0.056 0.000 2.311 172 V HA 0.183 4.303 4.120 -0.000 0.000 0.275 172 V C 1.625 177.674 176.094 -0.075 0.000 1.022 172 V CA -0.507 61.760 62.300 -0.055 0.000 0.830 172 V CB 0.926 32.699 31.823 -0.082 0.000 1.012 172 V HN 0.991 nan 8.190 nan 0.000 0.452 173 E N 3.772 123.942 120.200 -0.050 0.000 2.114 173 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 173 E C 0.744 177.300 176.600 -0.073 0.000 1.008 173 E CA 1.661 58.027 56.400 -0.057 0.000 0.810 173 E CB 0.358 30.039 29.700 -0.032 0.000 0.739 173 E HN 0.787 nan 8.360 nan 0.000 0.456 174 E N -1.740 118.423 120.200 -0.061 0.000 2.321 174 E HA 0.390 4.740 4.350 -0.000 0.000 0.281 174 E C -0.443 176.128 176.600 -0.048 0.000 0.910 174 E CA -0.054 56.311 56.400 -0.059 0.000 0.770 174 E CB 1.391 31.066 29.700 -0.041 0.000 1.225 174 E HN 0.343 nan 8.360 nan 0.000 0.417 175 G N 2.041 110.815 108.800 -0.044 0.000 2.641 175 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.254 175 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.254 175 G C 0.786 175.651 174.900 -0.058 0.000 1.315 175 G CA 0.271 45.352 45.100 -0.031 0.000 0.907 175 G HN 1.729 nan 8.290 nan 0.000 0.572 176 G N -1.665 107.096 108.800 -0.064 0.000 2.159 176 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.256 176 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.256 176 G C 0.219 175.042 174.900 -0.128 0.000 0.977 176 G CA 1.496 46.519 45.100 -0.129 0.000 0.652 176 G HN 1.401 nan 8.290 nan 0.000 0.531 177 E N 1.112 121.285 120.200 -0.044 0.000 2.392 177 E HA 0.465 4.815 4.350 -0.000 0.000 0.264 177 E C 0.658 177.277 176.600 0.032 0.000 1.024 177 E CA 0.433 56.839 56.400 0.011 0.000 0.903 177 E CB 0.512 30.307 29.700 0.158 0.000 0.963 177 E HN 0.144 nan 8.360 nan 0.000 0.432 178 T N 1.964 116.559 114.554 0.068 0.000 2.814 178 T HA 0.264 4.614 4.350 -0.000 0.000 0.297 178 T C -0.568 174.162 174.700 0.051 0.000 0.956 178 T CA -0.384 61.782 62.100 0.109 0.000 1.123 178 T CB 0.544 69.523 68.868 0.186 0.000 0.902 178 T HN 0.187 nan 8.240 nan 0.000 0.528 179 V N 5.592 125.530 119.914 0.039 0.000 2.604 179 V HA 0.629 4.748 4.120 -0.000 0.000 0.305 179 V C -1.392 174.675 176.094 -0.045 0.000 1.043 179 V CA -0.973 61.318 62.300 -0.015 0.000 0.888 179 V CB 1.552 33.384 31.823 0.016 0.000 0.995 179 V HN 0.732 nan 8.190 nan 0.000 0.429 180 L N 8.242 129.401 121.223 -0.105 0.000 2.384 180 L HA 0.508 4.848 4.340 -0.000 0.000 0.261 180 L C -2.008 174.800 176.870 -0.103 0.000 1.024 180 L CA -1.123 53.636 54.840 -0.136 0.000 0.899 180 L CB 1.486 43.425 42.059 -0.200 0.000 1.243 180 L HN 0.416 nan 8.230 nan 0.000 0.449 181 P HA -0.024 nan 4.420 nan 0.000 0.219 181 P C 0.673 177.948 177.300 -0.042 0.000 1.150 181 P CA 1.020 64.095 63.100 -0.040 0.000 0.814 181 P CB 0.298 31.989 31.700 -0.016 0.000 0.787 182 N N -1.076 117.598 118.700 -0.042 0.000 2.313 182 N HA 0.173 4.913 4.740 -0.000 0.000 0.207 182 N C 0.350 175.853 175.510 -0.013 0.000 1.141 182 N CA -0.082 52.961 53.050 -0.011 0.000 0.830 182 N CB -0.369 38.134 38.487 0.027 0.000 1.008 182 N HN 0.041 nan 8.380 nan 0.000 0.481 183 A N 0.108 122.903 122.820 -0.042 0.000 2.280 183 A HA 0.213 4.533 4.320 -0.000 0.000 0.268 183 A C 1.355 178.918 177.584 -0.036 0.000 1.111 183 A CA -0.325 51.682 52.037 -0.050 0.000 0.814 183 A CB 0.759 19.703 19.000 -0.094 0.000 1.093 183 A HN 0.231 nan 8.150 nan 0.000 0.498 184 E N -0.501 119.682 120.200 -0.027 0.000 2.031 184 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 184 E C -0.181 176.406 176.600 -0.020 0.000 0.994 184 E CA 1.184 57.581 56.400 -0.005 0.000 0.800 184 E CB 0.041 29.755 29.700 0.023 0.000 0.752 184 E HN 0.581 nan 8.360 nan 0.000 0.447 185 Q N 0.603 120.376 119.800 -0.045 0.000 2.263 185 Q HA 0.271 4.611 4.340 -0.000 0.000 0.266 185 Q C -1.213 174.722 176.000 -0.110 0.000 1.002 185 Q CA -0.293 55.474 55.803 -0.060 0.000 0.790 185 Q CB 2.015 30.730 28.738 -0.039 0.000 1.272 185 Q HN 0.045 nan 8.270 nan 0.000 0.435 186 K N 0.644 120.972 120.400 -0.120 0.000 2.168 186 K HA 0.390 4.709 4.320 -0.000 0.000 0.258 186 K C 0.787 177.246 176.600 -0.234 0.000 1.010 186 K CA -0.529 55.649 56.287 -0.183 0.000 0.929 186 K CB 0.683 33.091 32.500 -0.153 0.000 0.998 186 K HN 0.460 nan 8.250 nan 0.000 0.479 187 V N -1.129 118.546 119.914 -0.399 0.000 3.264 187 V HA 0.424 4.544 4.120 -0.000 0.000 0.304 187 V C -0.039 175.841 176.094 -0.357 0.000 1.086 187 V CA -0.123 61.858 62.300 -0.531 0.000 1.090 187 V CB 1.359 32.392 31.823 -1.318 0.000 1.112 187 V HN 0.807 nan 8.190 nan 0.000 0.472 188 T N 0.653 115.089 114.554 -0.196 0.000 2.816 188 T HA 0.783 5.133 4.350 -0.000 0.000 0.299 188 T C 0.174 174.997 174.700 0.204 0.000 1.230 188 T CA 0.491 62.591 62.100 -0.001 0.000 1.007 188 T CB 1.137 70.010 68.868 0.009 0.000 1.289 188 T HN 2.110 nan 8.240 nan 0.000 0.508 189 G N 1.637 110.534 108.800 0.163 0.000 2.553 189 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.242 189 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.242 189 G C -1.247 173.771 174.900 0.197 0.000 1.277 189 G CA -0.164 45.031 45.100 0.158 0.000 0.910 189 G HN 0.800 nan 8.290 nan 0.000 0.576 190 D N 1.103 121.564 120.400 0.101 0.000 2.341 190 D HA 0.504 5.144 4.640 -0.000 0.000 0.245 190 D C 1.220 177.435 176.300 -0.141 0.000 1.106 190 D CA 1.809 55.811 54.000 0.004 0.000 0.905 190 D CB 0.841 41.625 40.800 -0.027 0.000 1.202 190 D HN 1.919 nan 8.370 nan 0.000 0.426 191 G N 0.403 109.091 108.800 -0.187 0.000 2.176 191 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.232 191 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.232 191 G C -0.422 174.208 174.900 -0.449 0.000 0.986 191 G CA -0.492 44.382 45.100 -0.377 0.000 0.643 191 G HN 0.425 nan 8.290 nan 0.000 0.522 192 W N 1.805 123.079 121.300 -0.044 0.000 2.606 192 W HA 0.667 5.327 4.660 -0.000 0.000 0.332 192 W C 0.972 177.459 176.519 -0.054 0.000 1.052 192 W CA -0.439 56.875 57.345 -0.052 0.000 1.223 192 W CB 1.433 30.863 29.460 -0.050 0.000 1.383 192 W HN 0.377 nan 8.180 nan 0.000 0.524 193 S N 0.071 115.898 115.700 0.212 0.000 2.626 193 S HA 0.142 4.612 4.470 -0.000 0.000 0.257 193 S C 0.818 175.446 174.600 0.048 0.000 1.288 193 S CA -0.327 57.922 58.200 0.081 0.000 0.980 193 S CB 0.912 64.132 63.200 0.033 0.000 0.975 193 S HN 0.672 nan 8.310 nan 0.000 0.577 194 E N -0.761 119.434 120.200 -0.008 0.000 2.107 194 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 194 E C 2.213 178.753 176.600 -0.101 0.000 0.982 194 E CA 1.072 57.444 56.400 -0.047 0.000 0.809 194 E CB -0.201 29.464 29.700 -0.057 0.000 0.756 194 E HN 0.714 nan 8.360 nan 0.000 0.459 195 c N 0.398 118.924 118.600 -0.123 0.000 2.466 195 c HA 0.042 4.612 4.570 -0.000 0.000 0.278 195 c C 2.851 176.844 174.090 -0.162 0.000 1.288 195 c CA 1.082 57.277 56.329 -0.223 0.000 1.722 195 c CB -0.832 41.540 42.510 -0.231 0.000 2.017 195 c HN 0.471 nan 8.230 nan 0.000 0.488 196 A N 0.138 122.919 122.820 -0.065 0.000 1.972 196 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 196 A C 2.155 179.628 177.584 -0.184 0.000 1.169 196 A CA 1.660 53.663 52.037 -0.057 0.000 0.635 196 A CB -0.606 18.491 19.000 0.161 0.000 0.810 196 A HN 0.771 nan 8.150 nan 0.000 0.446 197 K N -0.542 119.773 120.400 -0.142 0.000 2.555 197 K HA 0.031 4.351 4.320 -0.000 0.000 0.193 197 K C 1.708 178.213 176.600 -0.158 0.000 1.032 197 K CA 0.214 56.396 56.287 -0.175 0.000 1.004 197 K CB -0.026 32.418 32.500 -0.094 0.000 0.804 197 K HN 0.419 nan 8.250 nan 0.000 0.496 198 R N -0.087 120.324 120.500 -0.149 0.000 2.236 198 R HA 0.017 4.357 4.340 -0.000 0.000 0.208 198 R C 1.027 177.270 176.300 -0.094 0.000 1.036 198 R CA 0.671 56.705 56.100 -0.110 0.000 1.001 198 R CB 0.330 30.566 30.300 -0.107 0.000 0.896 198 R HN 0.166 nan 8.270 nan 0.000 0.464 199 G N 0.033 108.749 108.800 -0.141 0.000 2.650 199 G HA2 0.277 4.237 3.960 -0.000 0.000 0.310 199 G HA3 0.277 4.237 3.960 -0.000 0.000 0.310 199 G C -1.748 173.014 174.900 -0.230 0.000 1.270 199 G CA -0.931 44.081 45.100 -0.147 0.000 0.810 199 G HN 0.034 nan 8.290 nan 0.000 0.493 200 L N 0.865 121.962 121.223 -0.209 0.000 2.490 200 L HA 0.619 4.959 4.340 -0.000 0.000 0.274 200 L C 0.436 177.136 176.870 -0.283 0.000 1.201 200 L CA 0.647 55.332 54.840 -0.259 0.000 0.869 200 L CB 0.402 42.342 42.059 -0.198 0.000 1.123 200 L HN 1.232 nan 8.230 nan 0.000 0.484 201 A N 4.452 127.029 122.820 -0.405 0.000 2.515 201 A HA 0.869 5.189 4.320 -0.000 0.000 0.296 201 A C -1.498 176.051 177.584 -0.059 0.000 1.094 201 A CA -0.551 51.289 52.037 -0.329 0.000 0.718 201 A CB 1.891 20.542 19.000 -0.582 0.000 1.307 201 A HN 0.629 nan 8.150 nan 0.000 0.408 202 V N 1.774 121.798 119.914 0.183 0.000 2.733 202 V HA 0.372 4.492 4.120 -0.000 0.000 0.306 202 V C -0.718 175.451 176.094 0.125 0.000 1.084 202 V CA -1.055 61.397 62.300 0.253 0.000 0.905 202 V CB 2.019 33.944 31.823 0.170 0.000 1.010 202 V HN 0.853 nan 8.190 nan 0.000 0.424 203 K N 3.895 124.302 120.400 0.011 0.000 2.276 203 K HA 0.382 4.702 4.320 -0.000 0.000 0.283 203 K C -2.678 173.616 176.600 -0.510 0.000 1.044 203 K CA -1.784 54.373 56.287 -0.216 0.000 0.944 203 K CB 1.333 33.670 32.500 -0.272 0.000 1.012 203 K HN 0.338 nan 8.250 nan 0.000 0.472 204 P HA 0.160 nan 4.420 nan 0.000 0.264 204 P C -0.508 176.586 177.300 -0.344 0.000 1.236 204 P CA 0.328 62.940 63.100 -0.814 0.000 0.811 204 P CB 0.118 31.569 31.700 -0.416 0.000 0.840 205 I N 2.978 123.400 120.570 -0.247 0.000 2.439 205 I HA 0.252 4.422 4.170 -0.000 0.000 0.285 205 I C 0.705 176.885 176.117 0.104 0.000 1.021 205 I CA -1.257 60.022 61.300 -0.034 0.000 1.091 205 I CB 1.800 39.788 38.000 -0.019 0.000 1.242 205 I HN 0.180 nan 8.210 nan 0.000 0.439 206 K N 4.635 125.089 120.400 0.091 0.000 2.511 206 K HA -0.016 4.304 4.320 -0.000 0.000 0.277 206 K C 1.188 177.870 176.600 0.136 0.000 1.025 206 K CA 1.628 57.986 56.287 0.118 0.000 1.112 206 K CB 0.147 32.690 32.500 0.071 0.000 0.859 206 K HN 0.965 nan 8.250 nan 0.000 0.485 207 G N 3.061 111.957 108.800 0.160 0.000 2.225 207 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 207 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 207 G C -0.332 174.691 174.900 0.204 0.000 0.988 207 G CA 0.323 45.517 45.100 0.157 0.000 0.625 207 G HN 0.712 nan 8.290 nan 0.000 0.527 208 D N 1.007 121.552 120.400 0.242 0.000 2.304 208 D HA 0.677 5.317 4.640 -0.000 0.000 0.247 208 D C 0.439 176.862 176.300 0.206 0.000 1.089 208 D CA 0.996 55.156 54.000 0.267 0.000 0.910 208 D CB 1.478 42.458 40.800 0.299 0.000 1.199 208 D HN 0.870 nan 8.370 nan 0.000 0.426 209 A N 1.539 124.403 122.820 0.073 0.000 2.374 209 A HA 0.519 4.839 4.320 -0.000 0.000 0.305 209 A C -1.243 176.260 177.584 -0.135 0.000 1.053 209 A CA -0.712 51.209 52.037 -0.194 0.000 0.726 209 A CB 1.053 19.762 19.000 -0.485 0.000 1.229 209 A HN 0.429 nan 8.150 nan 0.000 0.431 210 L N 2.932 124.053 121.223 -0.170 0.000 2.276 210 L HA 0.646 4.986 4.340 -0.000 0.000 0.286 210 L C -0.183 176.619 176.870 -0.113 0.000 1.061 210 L CA -0.094 54.737 54.840 -0.015 0.000 0.807 210 L CB 0.841 42.979 42.059 0.133 0.000 1.177 210 L HN 0.770 nan 8.230 nan 0.000 0.429 211 M N 6.964 126.536 119.600 -0.047 0.000 2.114 211 M HA 0.478 4.958 4.480 -0.000 0.000 0.332 211 M C -1.678 174.670 176.300 0.080 0.000 1.014 211 M CA -0.614 54.620 55.300 -0.110 0.000 0.956 211 M CB 0.798 33.340 32.600 -0.096 0.000 1.551 211 M HN 0.673 nan 8.290 nan 0.000 0.427 212 F N 2.627 122.509 119.950 -0.113 0.000 2.613 212 F HA 0.628 5.155 4.527 -0.000 0.000 0.310 212 F C -2.265 173.466 175.800 -0.115 0.000 1.085 212 F CA -1.178 56.796 58.000 -0.043 0.000 0.945 212 F CB 0.949 39.902 39.000 -0.079 0.000 1.298 212 F HN 0.390 nan 8.300 nan 0.000 0.455 213 Y N 0.880 121.343 120.300 0.272 0.000 2.320 213 Y HA 0.398 4.948 4.550 -0.000 0.000 0.334 213 Y C 1.092 177.165 175.900 0.289 0.000 1.055 213 Y CA -0.159 58.063 58.100 0.202 0.000 1.143 213 Y CB 2.072 40.651 38.460 0.199 0.000 1.193 213 Y HN 0.808 nan 8.280 nan 0.000 0.477 214 S N 2.642 118.555 115.700 0.354 0.000 2.503 214 S HA 0.265 4.735 4.470 -0.000 0.000 0.217 214 S C 0.076 174.843 174.600 0.279 0.000 0.999 214 S CA 0.103 58.536 58.200 0.388 0.000 0.914 214 S CB 0.065 63.468 63.200 0.338 0.000 0.782 214 S HN 0.399 nan 8.310 nan 0.000 0.520 215 L N 1.449 122.808 121.223 0.226 0.000 2.354 215 L HA 0.489 4.829 4.340 -0.000 0.000 0.269 215 L C -0.167 176.780 176.870 0.128 0.000 1.005 215 L CA -0.975 53.929 54.840 0.108 0.000 0.819 215 L CB 1.676 43.788 42.059 0.089 0.000 1.311 215 L HN -0.133 nan 8.230 nan 0.000 0.423 216 K N 1.560 121.987 120.400 0.044 0.000 2.149 216 K HA 0.178 4.498 4.320 -0.000 0.000 0.245 216 K C -1.691 174.922 176.600 0.022 0.000 1.024 216 K CA -1.410 54.893 56.287 0.028 0.000 0.899 216 K CB 0.451 32.950 32.500 -0.003 0.000 1.038 216 K HN 0.256 nan 8.250 nan 0.000 0.496 217 P HA -0.155 nan 4.420 nan 0.000 0.225 217 P C 0.161 177.467 177.300 0.011 0.000 1.148 217 P CA 1.295 64.392 63.100 -0.004 0.000 0.779 217 P CB 0.058 31.744 31.700 -0.023 0.000 0.780 218 D N -2.317 118.086 120.400 0.004 0.000 2.342 218 D HA 0.128 4.768 4.640 -0.000 0.000 0.221 218 D C 1.379 177.683 176.300 0.006 0.000 1.101 218 D CA 0.235 54.236 54.000 0.003 0.000 0.837 218 D CB -0.787 40.008 40.800 -0.008 0.000 0.938 218 D HN 0.153 nan 8.370 nan 0.000 0.508 219 G N 0.437 109.247 108.800 0.015 0.000 2.205 219 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.261 219 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.261 219 G C 0.458 175.348 174.900 -0.017 0.000 0.980 219 G CA 0.517 45.628 45.100 0.018 0.000 0.632 219 G HN 0.886 nan 8.290 nan 0.000 0.533 220 S N 0.426 116.102 115.700 -0.040 0.000 2.585 220 S HA 0.487 4.957 4.470 -0.000 0.000 0.273 220 S C 0.366 174.865 174.600 -0.169 0.000 1.339 220 S CA -0.291 57.852 58.200 -0.093 0.000 1.028 220 S CB 1.036 64.188 63.200 -0.079 0.000 0.906 220 S HN 0.333 nan 8.310 nan 0.000 0.528 221 N N 2.162 120.669 118.700 -0.322 0.000 2.483 221 N HA 0.132 4.872 4.740 -0.000 0.000 0.264 221 N C -0.878 174.370 175.510 -0.437 0.000 1.197 221 N CA 0.131 52.775 53.050 -0.677 0.000 0.927 221 N CB 0.355 38.089 38.487 -1.255 0.000 1.065 221 N HN 0.723 nan 8.380 nan 0.000 0.461 222 D N 2.439 122.689 120.400 -0.249 0.000 2.473 222 D HA 0.276 4.916 4.640 -0.000 0.000 0.226 222 D C -1.850 174.519 176.300 0.115 0.000 1.089 222 D CA -2.183 51.807 54.000 -0.016 0.000 0.883 222 D CB 1.107 41.962 40.800 0.092 0.000 1.029 222 D HN 0.208 nan 8.370 nan 0.000 0.517 223 P HA -0.012 nan 4.420 nan 0.000 0.230 223 P C 0.927 178.399 177.300 0.287 0.000 1.158 223 P CA 0.425 63.609 63.100 0.139 0.000 0.769 223 P CB 0.193 31.905 31.700 0.020 0.000 0.807 224 A N 0.404 123.321 122.820 0.162 0.000 2.216 224 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 224 A C 2.049 179.695 177.584 0.103 0.000 1.160 224 A CA 1.542 53.645 52.037 0.110 0.000 0.725 224 A CB -1.238 17.805 19.000 0.071 0.000 0.784 224 A HN 0.343 nan 8.150 nan 0.000 0.472 225 S N -0.898 114.920 115.700 0.196 0.000 2.631 225 S HA 0.229 4.699 4.470 -0.000 0.000 0.217 225 S C 0.413 175.072 174.600 0.098 0.000 0.958 225 S CA -0.420 57.869 58.200 0.148 0.000 0.920 225 S CB -0.736 62.660 63.200 0.326 0.000 0.776 225 S HN 0.343 nan 8.310 nan 0.000 0.517 226 L N 4.859 126.122 121.223 0.067 0.000 2.601 226 L HA 0.142 4.482 4.340 -0.000 0.000 0.277 226 L C 0.103 176.812 176.870 -0.269 0.000 1.219 226 L CA 0.931 55.618 54.840 -0.255 0.000 0.915 226 L CB -0.212 41.656 42.059 -0.319 0.000 1.160 226 L HN 0.564 nan 8.230 nan 0.000 0.494 227 H N 3.141 121.916 119.070 -0.493 0.000 2.974 227 H HA 0.808 5.365 4.556 0.000 0.000 0.366 227 H C -0.735 174.365 175.328 -0.380 0.000 1.155 227 H CA -0.593 55.193 56.048 -0.437 0.000 1.186 227 H CB 1.371 30.794 29.762 -0.565 0.000 1.799 227 H HN 0.700 nan 8.280 nan 0.000 0.541 228 G N -0.010 108.721 108.800 -0.115 0.000 2.690 228 G HA2 0.406 4.366 3.960 -0.000 0.000 0.291 228 G HA3 0.406 4.366 3.960 -0.000 0.000 0.291 228 G C -1.458 173.538 174.900 0.161 0.000 1.403 228 G CA -0.649 44.459 45.100 0.013 0.000 0.864 228 G HN 0.621 nan 8.290 nan 0.000 0.480 229 S N -0.929 114.899 115.700 0.213 0.000 2.437 229 S HA 0.523 4.993 4.470 -0.000 0.000 0.305 229 S C 0.158 174.857 174.600 0.166 0.000 1.109 229 S CA -0.584 57.729 58.200 0.188 0.000 1.099 229 S CB 0.131 63.507 63.200 0.293 0.000 1.004 229 S HN 0.728 nan 8.310 nan 0.000 0.475 230 c N 6.400 125.051 118.600 0.084 0.000 2.459 230 c HA 0.575 5.145 4.570 -0.000 0.000 0.374 230 c C -1.987 172.113 174.090 0.017 0.000 1.241 230 c CA -1.234 55.123 56.329 0.048 0.000 2.352 230 c CB 0.385 42.896 42.510 0.001 0.000 2.490 230 c HN 0.702 nan 8.230 nan 0.000 0.583 231 P HA 0.115 nan 4.420 nan 0.000 0.269 231 P C -0.493 176.800 177.300 -0.012 0.000 1.209 231 P CA 0.287 63.394 63.100 0.012 0.000 0.776 231 P CB 0.162 31.872 31.700 0.018 0.000 0.876 232 T N 3.436 117.982 114.554 -0.013 0.000 2.794 232 T HA 0.196 4.546 4.350 -0.000 0.000 0.296 232 T C 1.496 176.198 174.700 0.003 0.000 0.949 232 T CA -0.185 61.903 62.100 -0.021 0.000 1.101 232 T CB 0.173 69.028 68.868 -0.023 0.000 0.905 232 T HN 0.254 nan 8.240 nan 0.000 0.516 233 L N 1.998 123.217 121.223 -0.006 0.000 2.286 233 L HA 0.366 4.706 4.340 -0.000 0.000 0.203 233 L C 0.967 177.841 176.870 0.006 0.000 1.068 233 L CA 0.515 55.355 54.840 -0.000 0.000 0.811 233 L CB 0.059 42.112 42.059 -0.010 0.000 0.989 233 L HN 0.441 nan 8.230 nan 0.000 0.467 234 K N -0.224 120.176 120.400 0.000 0.000 2.581 234 K HA 0.522 4.842 4.320 -0.000 0.000 0.249 234 K C -0.532 176.074 176.600 0.010 0.000 0.966 234 K CA 0.226 56.518 56.287 0.008 0.000 0.811 234 K CB 1.870 34.369 32.500 -0.002 0.000 1.223 234 K HN 0.142 nan 8.250 nan 0.000 0.438 235 G N 2.360 111.181 108.800 0.036 0.000 2.342 235 G HA2 0.021 3.981 3.960 -0.000 0.000 0.220 235 G HA3 0.021 3.981 3.960 -0.000 0.000 0.220 235 G C -1.772 173.182 174.900 0.089 0.000 1.243 235 G CA -0.366 44.765 45.100 0.053 0.000 1.083 235 G HN 0.650 nan 8.290 nan 0.000 0.500 236 D N -0.472 119.992 120.400 0.106 0.000 2.688 236 D HA 0.461 5.101 4.640 -0.000 0.000 0.210 236 D C -0.694 175.727 176.300 0.201 0.000 1.333 236 D CA -0.453 53.648 54.000 0.167 0.000 0.920 236 D CB 1.330 42.304 40.800 0.290 0.000 1.554 236 D HN 0.550 nan 8.370 nan 0.000 0.579 237 K N 3.113 123.560 120.400 0.079 0.000 2.248 237 K HA 0.501 4.821 4.320 -0.000 0.000 0.281 237 K C -1.240 175.482 176.600 0.203 0.000 1.054 237 K CA -0.549 55.773 56.287 0.058 0.000 0.903 237 K CB 0.707 33.040 32.500 -0.278 0.000 1.077 237 K HN 0.357 nan 8.250 nan 0.000 0.474 238 W N 2.377 123.791 121.300 0.189 0.000 2.683 238 W HA 0.291 4.951 4.660 0.000 0.000 0.329 238 W C -0.489 176.169 176.519 0.231 0.000 1.037 238 W CA -0.318 57.158 57.345 0.218 0.000 1.232 238 W CB 2.049 31.569 29.460 0.100 0.000 1.390 238 W HN 0.593 nan 8.180 nan 0.000 0.465 239 S N 1.777 117.738 115.700 0.436 0.000 2.595 239 S HA 0.942 5.412 4.470 -0.000 0.000 0.281 239 S C -1.119 173.547 174.600 0.111 0.000 1.117 239 S CA -0.978 57.380 58.200 0.263 0.000 0.873 239 S CB 1.972 65.345 63.200 0.288 0.000 1.108 239 S HN 0.812 nan 8.310 nan 0.000 0.477 240 A N 1.706 124.527 122.820 0.001 0.000 2.330 240 A HA 0.834 5.154 4.320 -0.000 0.000 0.313 240 A C -0.036 177.412 177.584 -0.227 0.000 1.124 240 A CA -0.626 51.358 52.037 -0.090 0.000 0.774 240 A CB 1.084 20.091 19.000 0.011 0.000 1.198 240 A HN 1.441 nan 8.150 nan 0.000 0.465 241 T N -0.385 113.946 114.554 -0.371 0.000 2.863 241 T HA 0.742 5.092 4.350 -0.000 0.000 0.285 241 T C -0.716 173.640 174.700 -0.573 0.000 1.009 241 T CA -0.812 60.972 62.100 -0.526 0.000 0.989 241 T CB 1.706 70.162 68.868 -0.686 0.000 1.004 241 T HN 0.463 nan 8.240 nan 0.000 0.455 242 K N 1.990 122.089 120.400 -0.502 0.000 2.413 242 K HA 0.512 4.832 4.320 -0.000 0.000 0.257 242 K C -1.678 174.729 176.600 -0.321 0.000 0.946 242 K CA -0.905 55.186 56.287 -0.327 0.000 0.823 242 K CB 0.841 33.239 32.500 -0.170 0.000 1.109 242 K HN 0.639 nan 8.250 nan 0.000 0.427 243 W N 6.006 127.280 121.300 -0.044 0.000 2.429 243 W HA 0.485 5.145 4.660 -0.000 0.000 0.314 243 W C -0.358 176.134 176.519 -0.045 0.000 1.062 243 W CA -0.953 56.343 57.345 -0.082 0.000 1.211 243 W CB 0.666 30.135 29.460 0.016 0.000 1.305 243 W HN 0.365 nan 8.180 nan 0.000 0.476 244 I N 3.480 124.082 120.570 0.053 0.000 2.465 244 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 244 I C 0.435 176.542 176.117 -0.016 0.000 1.014 244 I CA -0.694 60.580 61.300 -0.043 0.000 1.093 244 I CB 1.858 39.645 38.000 -0.356 0.000 1.267 244 I HN 0.277 nan 8.210 nan 0.000 0.431 245 H N 3.747 122.862 119.070 0.075 0.000 2.570 245 H HA 0.284 4.840 4.556 -0.000 0.000 0.342 245 H C 0.879 176.272 175.328 0.107 0.000 1.245 245 H CA -0.610 55.507 56.048 0.115 0.000 1.318 245 H CB 2.520 32.376 29.762 0.157 0.000 1.694 245 H HN 0.499 nan 8.280 nan 0.000 0.592 246 V N -1.689 118.373 119.914 0.247 0.000 2.951 246 V HA 0.303 4.423 4.120 -0.000 0.000 0.255 246 V C 0.808 177.001 176.094 0.164 0.000 1.088 246 V CA 1.048 63.452 62.300 0.174 0.000 1.109 246 V CB -0.509 31.400 31.823 0.143 0.000 0.724 246 V HN 0.628 nan 8.190 nan 0.000 0.471 247 A N -0.082 122.851 122.820 0.188 0.000 2.485 247 A HA 0.895 5.215 4.320 -0.000 0.000 0.292 247 A C -3.119 174.541 177.584 0.126 0.000 1.147 247 A CA -2.188 49.932 52.037 0.138 0.000 0.750 247 A CB 1.083 20.155 19.000 0.121 0.000 1.331 247 A HN 0.173 nan 8.150 nan 0.000 0.419 248 P HA 0.199 nan 4.420 nan 0.000 0.266 248 P C -0.142 177.179 177.300 0.035 0.000 1.195 248 P CA 0.108 63.244 63.100 0.060 0.000 0.768 248 P CB 0.206 31.921 31.700 0.025 0.000 0.838 249 I N 0.000 120.574 120.570 0.006 0.000 2.984 249 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 249 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 249 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 249 I HN 0.000 nan 8.210 nan 0.000 0.494