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 1muq_1_B DATA FIRST_RESID 2 DATA SEQUENCE NcPLDWLPMN GLcYKIFNQL KTWEDAEMFc RKYKPGcHLA SFHRYGESLE DATA SEQUENCE IAEYISDYHK GQENVWIGLR DKKKDFSWEW TDRSCTDYLT WDKNQPDHYQ DATA SEQUENCE NKEFcVELVS LTGYRLWNDQ VcESKDAFLc QcKF 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.432 175.510 -0.130 0.000 1.280 2 N CA 0.000 53.009 53.050 -0.069 0.000 0.885 2 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 3 c N 1.309 119.786 118.600 -0.205 0.000 3.259 3 c HA 0.664 5.233 4.570 -0.001 0.000 0.328 3 c C -2.134 171.690 174.090 -0.442 0.000 1.425 3 c CA -0.954 55.104 56.329 -0.451 0.000 1.465 3 c CB 1.369 43.675 42.510 -0.341 0.000 1.890 3 c HN 0.551 nan 8.230 nan 0.000 0.450 4 P HA 0.186 nan 4.420 nan 0.000 0.272 4 P C 0.391 177.643 177.300 -0.081 0.000 1.223 4 P CA -0.193 62.709 63.100 -0.331 0.000 0.784 4 P CB 0.325 31.811 31.700 -0.356 0.000 0.923 5 L N 1.586 122.796 121.223 -0.020 0.000 2.349 5 L HA -0.147 4.192 4.340 -0.001 0.000 0.220 5 L C 1.353 178.245 176.870 0.038 0.000 1.130 5 L CA 1.801 56.645 54.840 0.006 0.000 0.791 5 L CB -1.236 40.830 42.059 0.012 0.000 0.918 5 L HN 0.466 nan 8.230 nan 0.000 0.444 6 D N -3.664 116.804 120.400 0.114 0.000 2.388 6 D HA -0.040 4.599 4.640 -0.001 0.000 0.221 6 D C 0.102 176.343 176.300 -0.098 0.000 1.133 6 D CA -0.284 53.740 54.000 0.039 0.000 0.831 6 D CB -0.183 40.651 40.800 0.056 0.000 0.962 6 D HN 0.094 nan 8.370 nan 0.000 0.502 7 W N 0.237 121.397 121.300 -0.233 0.000 2.736 7 W HA 0.515 5.175 4.660 -0.001 0.000 0.355 7 W C -0.542 175.763 176.519 -0.358 0.000 1.102 7 W CA -1.196 55.981 57.345 -0.280 0.000 1.164 7 W CB 1.066 30.378 29.460 -0.247 0.000 1.422 7 W HN -0.216 nan 8.180 nan 0.000 0.572 8 L N 4.668 125.763 121.223 -0.213 0.000 2.262 8 L HA 0.549 4.888 4.340 -0.001 0.000 0.288 8 L C -2.542 174.309 176.870 -0.032 0.000 1.035 8 L CA -2.102 52.546 54.840 -0.320 0.000 0.820 8 L CB 0.521 42.142 42.059 -0.730 0.000 1.204 8 L HN 0.016 nan 8.230 nan 0.000 0.424 9 P HA 0.366 nan 4.420 nan 0.000 0.281 9 P C -1.117 176.201 177.300 0.029 0.000 1.252 9 P CA -0.127 62.984 63.100 0.018 0.000 0.778 9 P CB 0.849 32.535 31.700 -0.025 0.000 0.895 10 M N 3.274 122.939 119.600 0.109 0.000 2.265 10 M HA 0.265 4.745 4.480 -0.001 0.000 0.251 10 M C -0.900 175.462 176.300 0.102 0.000 1.005 10 M CA -0.350 54.989 55.300 0.065 0.000 0.998 10 M CB 0.976 33.550 32.600 -0.042 0.000 2.070 10 M HN 0.215 nan 8.290 nan 0.000 0.476 11 N N 3.414 122.137 118.700 0.038 0.000 2.716 11 N HA -0.198 4.542 4.740 -0.001 0.000 0.250 11 N C 0.642 176.178 175.510 0.043 0.000 1.033 11 N CA 1.866 54.935 53.050 0.032 0.000 0.727 11 N CB -1.313 37.187 38.487 0.022 0.000 0.950 11 N HN 1.269 nan 8.380 nan 0.000 0.541 12 G N -2.004 106.820 108.800 0.039 0.000 2.234 12 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.235 12 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.235 12 G C 0.007 174.923 174.900 0.026 0.000 0.997 12 G CA 0.460 45.575 45.100 0.025 0.000 0.623 12 G HN 0.388 nan 8.290 nan 0.000 0.514 13 L N -0.142 121.113 121.223 0.054 0.000 2.271 13 L HA 0.782 5.122 4.340 -0.001 0.000 0.265 13 L C 0.168 177.045 176.870 0.011 0.000 1.013 13 L CA -1.245 53.581 54.840 -0.023 0.000 0.820 13 L CB 2.191 44.149 42.059 -0.167 0.000 1.352 13 L HN 0.218 nan 8.230 nan 0.000 0.443 14 c N -0.303 118.253 118.600 -0.074 0.000 2.456 14 c HA 0.712 5.281 4.570 -0.001 0.000 0.325 14 c C -0.775 173.365 174.090 0.082 0.000 1.217 14 c CA -0.878 55.532 56.329 0.135 0.000 1.687 14 c CB 0.909 43.537 42.510 0.197 0.000 2.270 14 c HN 0.438 nan 8.230 nan 0.000 0.499 15 Y N 0.568 121.066 120.300 0.331 0.000 2.576 15 Y HA 0.739 5.289 4.550 -0.001 0.000 0.346 15 Y C 0.015 175.819 175.900 -0.160 0.000 1.018 15 Y CA -0.885 57.316 58.100 0.169 0.000 1.050 15 Y CB 1.545 39.984 38.460 -0.034 0.000 1.280 15 Y HN 0.610 nan 8.280 nan 0.000 0.474 16 K N 1.982 122.274 120.400 -0.181 0.000 2.569 16 K HA 0.545 4.864 4.320 -0.001 0.000 0.259 16 K C -2.120 174.257 176.600 -0.372 0.000 0.932 16 K CA -0.660 55.274 56.287 -0.588 0.000 0.833 16 K CB 1.415 32.802 32.500 -1.854 0.000 1.340 16 K HN 0.587 nan 8.250 nan 0.000 0.429 17 I N 1.214 121.559 120.570 -0.376 0.000 2.440 17 I HA 0.462 4.632 4.170 -0.001 0.000 0.294 17 I C -0.689 174.991 176.117 -0.730 0.000 0.995 17 I CA -0.173 60.860 61.300 -0.445 0.000 1.306 17 I CB 0.232 37.935 38.000 -0.495 0.000 1.407 17 I HN 0.294 nan 8.210 nan 0.000 0.501 18 F N 3.667 123.177 119.950 -0.733 0.000 2.467 18 F HA 0.458 4.985 4.527 -0.001 0.000 0.336 18 F C 1.212 176.648 175.800 -0.607 0.000 1.123 18 F CA -0.502 57.033 58.000 -0.775 0.000 0.964 18 F CB 1.309 39.504 39.000 -1.342 0.000 1.136 18 F HN 0.434 nan 8.300 nan 0.000 0.447 19 N N 1.998 120.596 118.700 -0.169 0.000 2.461 19 N HA -0.035 4.704 4.740 -0.001 0.000 0.188 19 N C -0.143 175.383 175.510 0.026 0.000 1.134 19 N CA 0.210 53.251 53.050 -0.016 0.000 0.878 19 N CB 0.127 38.631 38.487 0.027 0.000 0.972 19 N HN 0.699 nan 8.380 nan 0.000 0.456 20 Q N 0.785 120.588 119.800 0.005 0.000 2.313 20 Q HA 0.224 4.563 4.340 -0.001 0.000 0.266 20 Q C -0.108 176.006 176.000 0.190 0.000 0.989 20 Q CA 0.127 55.984 55.803 0.091 0.000 0.890 20 Q CB 1.162 29.945 28.738 0.076 0.000 1.200 20 Q HN 0.160 nan 8.270 nan 0.000 0.396 21 L N 3.614 124.933 121.223 0.161 0.000 2.313 21 L HA 0.350 4.690 4.340 -0.001 0.000 0.282 21 L C 0.116 177.109 176.870 0.205 0.000 1.092 21 L CA 0.106 55.058 54.840 0.186 0.000 0.831 21 L CB 0.282 42.419 42.059 0.129 0.000 1.159 21 L HN 0.513 nan 8.230 nan 0.000 0.442 22 K N 0.871 121.440 120.400 0.280 0.000 2.495 22 K HA 0.493 4.812 4.320 -0.001 0.000 0.268 22 K C -0.501 176.327 176.600 0.380 0.000 1.008 22 K CA -0.883 55.532 56.287 0.213 0.000 0.882 22 K CB 2.181 34.686 32.500 0.008 0.000 1.443 22 K HN 0.594 nan 8.250 nan 0.000 0.447 23 T N -2.550 112.138 114.554 0.224 0.000 2.868 23 T HA 0.045 4.394 4.350 -0.001 0.000 0.292 23 T C 0.890 175.537 174.700 -0.088 0.000 1.028 23 T CA -0.510 61.736 62.100 0.244 0.000 1.059 23 T CB 0.563 69.501 68.868 0.118 0.000 0.991 23 T HN 0.799 nan 8.240 nan 0.000 0.531 24 W N 1.390 122.209 121.300 -0.802 0.000 2.318 24 W HA -0.174 4.486 4.660 -0.001 0.000 0.313 24 W C 2.360 178.520 176.519 -0.598 0.000 1.221 24 W CA 1.858 58.363 57.345 -1.399 0.000 1.266 24 W CB -0.120 28.422 29.460 -1.531 0.000 1.150 24 W HN 1.007 nan 8.180 nan 0.000 0.496 25 E N -0.252 119.892 120.200 -0.093 0.000 2.077 25 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 25 E C 1.676 178.110 176.600 -0.277 0.000 0.989 25 E CA 1.756 58.089 56.400 -0.112 0.000 0.800 25 E CB -0.294 29.451 29.700 0.075 0.000 0.746 25 E HN 0.219 nan 8.360 nan 0.000 0.452 26 D N 0.040 120.306 120.400 -0.224 0.000 2.183 26 D HA -0.086 4.553 4.640 -0.001 0.000 0.203 26 D C 1.775 177.843 176.300 -0.386 0.000 0.969 26 D CA 1.072 54.946 54.000 -0.210 0.000 0.842 26 D CB -0.173 40.562 40.800 -0.109 0.000 0.957 26 D HN 0.271 nan 8.370 nan 0.000 0.484 27 A N 1.213 123.672 122.820 -0.601 0.000 1.902 27 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 27 A C 2.136 179.271 177.584 -0.748 0.000 1.181 27 A CA 1.237 52.642 52.037 -1.052 0.000 0.623 27 A CB -0.309 18.184 19.000 -0.844 0.000 0.818 27 A HN -0.000 nan 8.150 nan 0.000 0.443 28 E N -0.403 119.359 120.200 -0.730 0.000 2.023 28 E HA -0.174 4.176 4.350 -0.001 0.000 0.196 28 E C 2.090 178.482 176.600 -0.347 0.000 1.003 28 E CA 1.362 57.413 56.400 -0.582 0.000 0.809 28 E CB -0.346 28.870 29.700 -0.808 0.000 0.755 28 E HN 0.458 nan 8.360 nan 0.000 0.449 29 M N -0.311 119.110 119.600 -0.298 0.000 2.213 29 M HA -0.134 4.345 4.480 -0.001 0.000 0.263 29 M C 2.270 178.473 176.300 -0.162 0.000 1.062 29 M CA 0.926 56.109 55.300 -0.195 0.000 1.105 29 M CB -1.226 31.289 32.600 -0.142 0.000 1.385 29 M HN 0.089 nan 8.290 nan 0.000 0.417 30 F N 0.528 120.293 119.950 -0.308 0.000 2.102 30 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 30 F C 2.410 178.110 175.800 -0.166 0.000 1.105 30 F CA 1.550 59.404 58.000 -0.243 0.000 1.239 30 F CB -0.386 38.400 39.000 -0.356 0.000 0.991 30 F HN 0.124 nan 8.300 nan 0.000 0.474 31 c N 1.201 119.804 118.600 0.004 0.000 2.429 31 c HA -0.126 4.444 4.570 -0.001 0.000 0.277 31 c C 2.801 176.824 174.090 -0.112 0.000 1.262 31 c CA 0.801 57.142 56.329 0.019 0.000 1.733 31 c CB -1.222 41.331 42.510 0.071 0.000 2.010 31 c HN 0.416 nan 8.230 nan 0.000 0.483 32 R N 1.082 121.454 120.500 -0.213 0.000 2.127 32 R HA -0.091 4.249 4.340 -0.001 0.000 0.238 32 R C 1.684 177.860 176.300 -0.206 0.000 1.134 32 R CA 0.997 56.935 56.100 -0.269 0.000 0.975 32 R CB -0.242 29.890 30.300 -0.280 0.000 0.865 32 R HN 0.504 nan 8.270 nan 0.000 0.447 33 K N -0.493 119.775 120.400 -0.220 0.000 2.404 33 K HA -0.010 4.309 4.320 -0.001 0.000 0.194 33 K C 1.435 177.889 176.600 -0.244 0.000 1.023 33 K CA 0.194 56.348 56.287 -0.222 0.000 1.094 33 K CB -0.192 32.171 32.500 -0.228 0.000 0.841 33 K HN 0.239 nan 8.250 nan 0.000 0.523 34 Y N 2.687 122.764 120.300 -0.373 0.000 2.145 34 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 34 Y C 0.439 176.244 175.900 -0.158 0.000 1.145 34 Y CA 1.415 59.340 58.100 -0.292 0.000 1.148 34 Y CB 0.381 38.752 38.460 -0.150 0.000 0.981 34 Y HN 0.021 nan 8.280 nan 0.000 0.507 35 K N -0.594 119.791 120.400 -0.024 0.000 2.598 35 K HA 0.308 4.628 4.320 -0.001 0.000 0.271 35 K C -3.284 173.219 176.600 -0.161 0.000 0.947 35 K CA -1.750 54.454 56.287 -0.139 0.000 0.854 35 K CB 1.686 34.087 32.500 -0.165 0.000 1.401 35 K HN -0.273 nan 8.250 nan 0.000 0.415 36 P HA 0.069 nan 4.420 nan 0.000 0.263 36 P C 0.405 177.601 177.300 -0.175 0.000 1.195 36 P CA 1.410 64.418 63.100 -0.153 0.000 0.762 36 P CB 0.613 32.240 31.700 -0.122 0.000 0.799 37 G N 1.550 110.272 108.800 -0.130 0.000 2.138 37 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.193 37 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.193 37 G C -0.112 174.754 174.900 -0.056 0.000 0.998 37 G CA -0.370 44.682 45.100 -0.080 0.000 0.668 37 G HN 0.672 nan 8.290 nan 0.000 0.516 38 c N -0.015 118.518 118.600 -0.111 0.000 2.435 38 c HA 0.989 5.559 4.570 -0.001 0.000 0.333 38 c C 0.227 174.219 174.090 -0.162 0.000 1.202 38 c CA -0.626 55.674 56.329 -0.048 0.000 1.830 38 c CB 1.240 43.737 42.510 -0.022 0.000 2.326 38 c HN 0.581 nan 8.230 nan 0.000 0.507 39 H N -0.845 118.236 119.070 0.019 0.000 2.933 39 H HA 0.531 5.086 4.556 -0.001 0.000 0.310 39 H C -0.810 174.567 175.328 0.081 0.000 1.351 39 H CA -0.756 55.311 56.048 0.030 0.000 1.137 39 H CB 0.546 30.337 29.762 0.049 0.000 1.853 39 H HN 0.494 nan 8.280 nan 0.000 0.539 40 L N 1.244 122.596 121.223 0.215 0.000 2.461 40 L HA 0.363 4.703 4.340 -0.001 0.000 0.272 40 L C 0.576 177.620 176.870 0.291 0.000 1.197 40 L CA -0.498 54.479 54.840 0.229 0.000 0.836 40 L CB 0.451 42.594 42.059 0.140 0.000 1.105 40 L HN 0.710 nan 8.230 nan 0.000 0.477 41 A N 2.748 125.752 122.820 0.307 0.000 2.483 41 A HA 0.388 4.707 4.320 -0.001 0.000 0.238 41 A C 0.196 177.857 177.584 0.128 0.000 1.070 41 A CA -0.048 52.131 52.037 0.237 0.000 0.770 41 A CB 0.251 19.456 19.000 0.340 0.000 1.008 41 A HN 0.741 nan 8.150 nan 0.000 0.497 42 S N 0.329 115.876 115.700 -0.255 0.000 2.566 42 S HA 0.868 5.338 4.470 -0.001 0.000 0.298 42 S C -0.850 173.164 174.600 -0.976 0.000 1.083 42 S CA -0.602 56.901 58.200 -1.163 0.000 0.978 42 S CB 1.033 63.417 63.200 -1.359 0.000 1.073 42 S HN 0.440 nan 8.310 nan 0.000 0.491 43 F N 0.626 119.847 119.950 -1.214 0.000 2.538 43 F HA 0.576 5.102 4.527 -0.001 0.000 0.325 43 F C 1.165 176.603 175.800 -0.603 0.000 1.066 43 F CA -0.827 56.936 58.000 -0.396 0.000 0.946 43 F CB 1.845 41.103 39.000 0.430 0.000 1.199 43 F HN 0.743 nan 8.300 nan 0.000 0.473 44 H N 0.578 119.710 119.070 0.103 0.000 3.650 44 H HA 0.216 4.771 4.556 -0.001 0.000 0.260 44 H C -0.424 174.691 175.328 -0.356 0.000 1.194 44 H CA 0.014 56.074 56.048 0.020 0.000 1.135 44 H CB 0.965 30.733 29.762 0.009 0.000 1.612 44 H HN 0.536 nan 8.280 nan 0.000 0.703 45 R N -0.678 119.428 120.500 -0.655 0.000 2.663 45 R HA 0.108 4.447 4.340 -0.001 0.000 0.267 45 R C -0.202 175.766 176.300 -0.553 0.000 1.038 45 R CA -0.762 54.986 56.100 -0.586 0.000 0.886 45 R CB 0.881 31.084 30.300 -0.163 0.000 1.249 45 R HN -0.171 nan 8.270 nan 0.000 0.463 46 Y N 2.206 122.285 120.300 -0.368 0.000 2.102 46 Y HA -0.180 4.370 4.550 -0.001 0.000 0.280 46 Y C 2.157 178.052 175.900 -0.008 0.000 1.178 46 Y CA 2.944 61.013 58.100 -0.051 0.000 1.146 46 Y CB -0.595 37.883 38.460 0.030 0.000 0.968 46 Y HN 0.954 nan 8.280 nan 0.000 0.504 47 G N -0.673 108.136 108.800 0.015 0.000 2.442 47 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.219 47 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.219 47 G C 1.511 176.368 174.900 -0.071 0.000 1.141 47 G CA 1.018 46.085 45.100 -0.054 0.000 0.763 47 G HN 0.530 nan 8.290 nan 0.000 0.554 48 E N 0.597 120.759 120.200 -0.063 0.000 2.072 48 E HA -0.078 4.271 4.350 -0.001 0.000 0.191 48 E C 2.921 179.581 176.600 0.100 0.000 0.985 48 E CA 1.088 57.441 56.400 -0.078 0.000 0.801 48 E CB -0.120 29.481 29.700 -0.165 0.000 0.750 48 E HN 0.365 nan 8.360 nan 0.000 0.452 49 S N 1.361 117.228 115.700 0.279 0.000 2.359 49 S HA -0.177 4.292 4.470 -0.001 0.000 0.223 49 S C 2.088 176.777 174.600 0.149 0.000 1.039 49 S CA 1.049 59.474 58.200 0.375 0.000 1.042 49 S CB -0.352 63.006 63.200 0.264 0.000 0.915 49 S HN 0.181 nan 8.310 nan 0.000 0.439 50 L N 0.936 122.134 121.223 -0.040 0.000 2.012 50 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 50 L C 2.734 179.602 176.870 -0.003 0.000 1.073 50 L CA 1.696 56.491 54.840 -0.076 0.000 0.748 50 L CB -0.703 41.240 42.059 -0.193 0.000 0.891 50 L HN 0.306 nan 8.230 nan 0.000 0.431 51 E N 0.834 121.024 120.200 -0.017 0.000 2.033 51 E HA -0.248 4.101 4.350 -0.001 0.000 0.199 51 E C 2.139 178.758 176.600 0.032 0.000 1.011 51 E CA 1.656 58.044 56.400 -0.019 0.000 0.815 51 E CB -0.085 29.567 29.700 -0.081 0.000 0.755 51 E HN 0.213 nan 8.360 nan 0.000 0.451 52 I N 0.969 121.565 120.570 0.043 0.000 2.163 52 I HA -0.269 3.900 4.170 -0.001 0.000 0.243 52 I C 2.444 178.653 176.117 0.153 0.000 1.085 52 I CA 1.504 62.878 61.300 0.123 0.000 1.347 52 I CB -1.735 36.381 38.000 0.194 0.000 1.044 52 I HN 0.277 nan 8.210 nan 0.000 0.408 53 A N 0.361 123.279 122.820 0.164 0.000 1.903 53 A HA -0.299 4.020 4.320 -0.001 0.000 0.219 53 A C 2.390 180.032 177.584 0.097 0.000 1.191 53 A CA 2.332 54.461 52.037 0.154 0.000 0.638 53 A CB -0.843 18.248 19.000 0.152 0.000 0.823 53 A HN 0.552 nan 8.150 nan 0.000 0.451 54 E N -1.900 118.354 120.200 0.091 0.000 2.107 54 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 54 E C 1.813 178.478 176.600 0.108 0.000 0.982 54 E CA 1.034 57.485 56.400 0.085 0.000 0.809 54 E CB -0.307 29.437 29.700 0.074 0.000 0.756 54 E HN 0.774 nan 8.360 nan 0.000 0.459 55 Y N 1.044 121.336 120.300 -0.013 0.000 2.070 55 Y HA -0.255 4.294 4.550 -0.001 0.000 0.280 55 Y C 2.037 177.926 175.900 -0.018 0.000 1.148 55 Y CA 1.972 60.056 58.100 -0.028 0.000 1.125 55 Y CB -0.133 38.254 38.460 -0.122 0.000 0.975 55 Y HN -0.001 nan 8.280 nan 0.000 0.492 56 I N -0.033 120.261 120.570 -0.460 0.000 2.208 56 I HA -0.360 3.809 4.170 -0.001 0.000 0.245 56 I C 2.473 178.323 176.117 -0.446 0.000 1.097 56 I CA 1.574 62.472 61.300 -0.670 0.000 1.363 56 I CB -0.617 36.918 38.000 -0.776 0.000 1.051 56 I HN 0.228 nan 8.210 nan 0.000 0.413 57 S N 0.439 115.987 115.700 -0.254 0.000 2.383 57 S HA -0.197 4.272 4.470 -0.001 0.000 0.229 57 S C 1.513 176.085 174.600 -0.048 0.000 1.030 57 S CA 1.535 59.702 58.200 -0.054 0.000 1.002 57 S CB -0.300 62.944 63.200 0.074 0.000 0.829 57 S HN 0.472 nan 8.310 nan 0.000 0.467 58 D N -0.732 119.651 120.400 -0.030 0.000 2.289 58 D HA 0.041 4.680 4.640 -0.001 0.000 0.207 58 D C 0.769 176.950 176.300 -0.197 0.000 0.966 58 D CA 0.847 54.814 54.000 -0.055 0.000 0.868 58 D CB 0.014 40.844 40.800 0.051 0.000 0.943 58 D HN 0.457 nan 8.370 nan 0.000 0.514 59 Y N -0.772 119.370 120.300 -0.262 0.000 2.445 59 Y HA 0.090 4.639 4.550 -0.001 0.000 0.247 59 Y C 0.477 176.222 175.900 -0.257 0.000 1.129 59 Y CA -0.470 57.463 58.100 -0.278 0.000 1.251 59 Y CB 0.103 38.330 38.460 -0.388 0.000 1.176 59 Y HN -0.093 nan 8.280 nan 0.000 0.522 60 H N 2.134 121.053 119.070 -0.251 0.000 3.015 60 H HA 0.203 4.759 4.556 -0.001 0.000 0.268 60 H C -0.072 175.167 175.328 -0.149 0.000 1.113 60 H CA -0.501 55.403 56.048 -0.241 0.000 1.479 60 H CB 0.239 29.816 29.762 -0.308 0.000 1.493 60 H HN 0.024 nan 8.280 nan 0.000 0.486 61 K N 4.691 124.932 120.400 -0.265 0.000 2.686 61 K HA 0.267 4.587 4.320 -0.001 0.000 0.244 61 K C 0.176 176.487 176.600 -0.482 0.000 1.262 61 K CA 0.279 56.389 56.287 -0.294 0.000 1.199 61 K CB -0.005 32.404 32.500 -0.152 0.000 1.428 61 K HN 0.863 nan 8.250 nan 0.000 0.247 62 G N 0.153 108.419 108.800 -0.891 0.000 2.435 62 G HA2 0.012 3.971 3.960 -0.001 0.000 0.296 62 G HA3 0.012 3.971 3.960 -0.001 0.000 0.296 62 G C -0.881 173.710 174.900 -0.515 0.000 1.240 62 G CA -0.381 44.263 45.100 -0.761 0.000 0.872 62 G HN 0.257 nan 8.290 nan 0.000 0.480 63 Q N -0.683 119.078 119.800 -0.066 0.000 2.046 63 Q HA 0.239 4.579 4.340 -0.001 0.000 0.226 63 Q C -0.020 176.135 176.000 0.258 0.000 0.755 63 Q CA 0.152 56.034 55.803 0.132 0.000 0.924 63 Q CB 0.690 29.447 28.738 0.032 0.000 1.188 63 Q HN 0.519 nan 8.270 nan 0.000 0.450 64 E N 1.540 121.945 120.200 0.342 0.000 2.435 64 E HA 0.078 4.428 4.350 -0.001 0.000 0.256 64 E C -0.267 176.414 176.600 0.135 0.000 1.245 64 E CA 0.156 56.664 56.400 0.179 0.000 0.989 64 E CB 0.375 30.149 29.700 0.123 0.000 0.983 64 E HN 0.205 nan 8.360 nan 0.000 0.480 65 N N -0.604 118.083 118.700 -0.022 0.000 2.408 65 N HA 0.285 5.025 4.740 -0.001 0.000 0.260 65 N C -0.997 174.447 175.510 -0.109 0.000 1.242 65 N CA -0.337 52.682 53.050 -0.052 0.000 0.959 65 N CB 0.911 39.301 38.487 -0.161 0.000 1.201 65 N HN 0.066 nan 8.380 nan 0.000 0.511 66 V N 0.785 120.684 119.914 -0.024 0.000 2.448 66 V HA 0.308 4.427 4.120 -0.001 0.000 0.295 66 V C -0.431 175.720 176.094 0.096 0.000 1.025 66 V CA -0.897 61.389 62.300 -0.023 0.000 0.859 66 V CB 0.897 32.723 31.823 0.005 0.000 0.988 66 V HN 0.547 nan 8.190 nan 0.000 0.431 67 W N 5.140 126.576 121.300 0.227 0.000 2.170 67 W HA 0.601 5.261 4.660 -0.001 0.000 0.336 67 W C 0.315 176.999 176.519 0.275 0.000 1.283 67 W CA -0.362 57.150 57.345 0.279 0.000 1.224 67 W CB 0.781 30.394 29.460 0.255 0.000 1.132 67 W HN 0.584 nan 8.180 nan 0.000 0.571 68 I N -0.717 120.233 120.570 0.634 0.000 3.145 68 I HA 0.683 4.852 4.170 -0.001 0.000 0.313 68 I C 0.958 177.452 176.117 0.629 0.000 1.122 68 I CA -1.253 60.358 61.300 0.519 0.000 0.987 68 I CB 1.678 39.908 38.000 0.383 0.000 1.236 68 I HN 0.549 nan 8.210 nan 0.000 0.453 69 G N 2.184 111.378 108.800 0.657 0.000 2.916 69 G HA2 0.116 4.075 3.960 -0.001 0.000 0.205 69 G HA3 0.116 4.075 3.960 -0.001 0.000 0.205 69 G C 0.067 175.432 174.900 0.774 0.000 1.163 69 G CA 0.147 45.692 45.100 0.741 0.000 0.821 69 G HN 0.398 nan 8.290 nan 0.000 0.515 70 L N 0.996 122.454 121.223 0.392 0.000 2.275 70 L HA 0.639 4.978 4.340 -0.001 0.000 0.288 70 L C 0.094 177.001 176.870 0.062 0.000 1.046 70 L CA -0.891 53.808 54.840 -0.236 0.000 0.805 70 L CB 0.988 42.437 42.059 -1.018 0.000 1.193 70 L HN 0.216 nan 8.230 nan 0.000 0.426 71 R N 3.089 123.633 120.500 0.073 0.000 2.604 71 R HA 0.260 4.600 4.340 -0.001 0.000 0.270 71 R C -1.618 174.647 176.300 -0.060 0.000 1.052 71 R CA -0.612 55.436 56.100 -0.087 0.000 0.902 71 R CB 1.415 31.248 30.300 -0.778 0.000 1.233 71 R HN 0.596 nan 8.270 nan 0.000 0.455 72 D N 3.430 123.646 120.400 -0.307 0.000 2.563 72 D HA 0.117 4.757 4.640 -0.001 0.000 0.222 72 D C 1.090 177.084 176.300 -0.511 0.000 1.145 72 D CA -0.132 53.448 54.000 -0.700 0.000 1.001 72 D CB 0.779 40.732 40.800 -1.413 0.000 1.049 72 D HN 0.621 nan 8.370 nan 0.000 0.515 73 K N 1.948 122.134 120.400 -0.357 0.000 2.052 73 K HA -0.219 4.101 4.320 -0.001 0.000 0.215 73 K C 0.833 177.218 176.600 -0.358 0.000 1.053 73 K CA 1.278 57.382 56.287 -0.306 0.000 0.934 73 K CB 0.177 32.574 32.500 -0.173 0.000 0.717 73 K HN 0.176 nan 8.250 nan 0.000 0.450 74 K N 0.857 121.059 120.400 -0.331 0.000 2.520 74 K HA 0.070 4.390 4.320 -0.001 0.000 0.205 74 K C -0.594 175.762 176.600 -0.406 0.000 1.035 74 K CA 0.010 56.111 56.287 -0.310 0.000 1.188 74 K CB 0.287 32.670 32.500 -0.195 0.000 0.894 74 K HN 0.154 nan 8.250 nan 0.000 0.497 75 K N 2.050 122.068 120.400 -0.635 0.000 3.213 75 K HA -0.197 4.122 4.320 -0.001 0.000 0.266 75 K C -0.333 176.051 176.600 -0.360 0.000 0.911 75 K CA 1.303 57.102 56.287 -0.814 0.000 0.684 75 K CB -1.384 30.369 32.500 -1.244 0.000 1.402 75 K HN 0.553 nan 8.250 nan 0.000 0.465 76 D N -0.654 119.585 120.400 -0.268 0.000 2.740 76 D HA 0.062 4.702 4.640 -0.001 0.000 0.305 76 D C -0.070 176.255 176.300 0.042 0.000 1.583 76 D CA -0.621 53.342 54.000 -0.062 0.000 0.790 76 D CB -0.317 40.463 40.800 -0.034 0.000 1.187 76 D HN 0.251 nan 8.370 nan 0.000 0.447 77 F N 1.350 121.240 119.950 -0.099 0.000 2.999 77 F HA -0.236 4.290 4.527 -0.001 0.000 0.291 77 F C 0.204 175.848 175.800 -0.260 0.000 0.824 77 F CA 0.784 58.648 58.000 -0.226 0.000 1.255 77 F CB -2.256 36.757 39.000 0.021 0.000 1.333 77 F HN 0.134 nan 8.300 nan 0.000 0.502 78 S N -1.332 114.189 115.700 -0.298 0.000 2.497 78 S HA 0.462 4.932 4.470 -0.001 0.000 0.176 78 S C -0.474 174.016 174.600 -0.185 0.000 1.445 78 S CA -0.681 57.455 58.200 -0.107 0.000 1.092 78 S CB -0.284 62.874 63.200 -0.071 0.000 1.216 78 S HN 0.290 nan 8.310 nan 0.000 0.486 79 W N 2.021 123.395 121.300 0.122 0.000 2.251 79 W HA 0.437 5.096 4.660 -0.001 0.000 0.327 79 W C 0.655 177.136 176.519 -0.064 0.000 1.361 79 W CA -0.361 57.002 57.345 0.031 0.000 1.234 79 W CB 0.181 29.695 29.460 0.090 0.000 1.212 79 W HN 0.462 nan 8.180 nan 0.000 0.557 80 E N 1.533 121.777 120.200 0.075 0.000 2.314 80 E HA 0.304 4.654 4.350 -0.001 0.000 0.272 80 E C -1.400 175.234 176.600 0.056 0.000 0.884 80 E CA -1.080 55.352 56.400 0.055 0.000 0.753 80 E CB 1.497 31.253 29.700 0.093 0.000 1.213 80 E HN 0.347 nan 8.360 nan 0.000 0.432 81 W N 1.404 122.842 121.300 0.229 0.000 2.315 81 W HA 0.112 4.771 4.660 -0.001 0.000 0.316 81 W C 1.725 178.358 176.519 0.189 0.000 1.211 81 W CA -0.268 57.209 57.345 0.221 0.000 1.201 81 W CB 1.104 30.689 29.460 0.208 0.000 1.184 81 W HN 0.664 nan 8.180 nan 0.000 0.544 82 T N -2.557 112.300 114.554 0.505 0.000 2.929 82 T HA -0.257 4.092 4.350 -0.001 0.000 0.271 82 T C 1.012 175.777 174.700 0.108 0.000 1.085 82 T CA 1.600 63.923 62.100 0.373 0.000 1.125 82 T CB -0.220 68.907 68.868 0.432 0.000 0.874 82 T HN 0.514 nan 8.240 nan 0.000 0.494 83 D N 1.040 121.407 120.400 -0.055 0.000 2.336 83 D HA 0.018 4.658 4.640 -0.001 0.000 0.229 83 D C 1.111 177.308 176.300 -0.173 0.000 1.061 83 D CA -0.216 53.458 54.000 -0.545 0.000 0.875 83 D CB -0.610 39.982 40.800 -0.346 0.000 0.904 83 D HN 0.488 nan 8.370 nan 0.000 0.525 84 R N -0.662 119.872 120.500 0.056 0.000 4.016 84 R HA -0.216 4.123 4.340 -0.001 0.000 0.385 84 R C 0.485 176.872 176.300 0.146 0.000 1.158 84 R CA 0.974 57.145 56.100 0.118 0.000 1.117 84 R CB -2.565 27.766 30.300 0.052 0.000 1.635 84 R HN 0.503 nan 8.270 nan 0.000 0.560 85 S N -0.754 115.036 115.700 0.150 0.000 2.592 85 S HA 0.060 4.529 4.470 -0.001 0.000 0.256 85 S C 0.690 175.453 174.600 0.271 0.000 1.369 85 S CA -0.385 57.888 58.200 0.122 0.000 0.984 85 S CB 1.267 64.537 63.200 0.118 0.000 0.919 85 S HN 0.333 nan 8.310 nan 0.000 0.576 86 C N 2.309 121.705 119.300 0.159 0.000 2.464 86 C HA 0.417 4.876 4.460 -0.001 0.000 0.370 86 C C 0.922 176.262 174.990 0.583 0.000 1.267 86 C CA -0.354 58.834 59.018 0.283 0.000 1.781 86 C CB -0.937 26.878 27.740 0.125 0.000 2.431 86 C HN 0.900 nan 8.230 nan 0.000 0.556 87 T N 5.162 120.105 114.554 0.649 0.000 3.121 87 T HA 0.066 4.416 4.350 -0.001 0.000 0.256 87 T C 0.500 175.510 174.700 0.516 0.000 0.942 87 T CA 0.519 63.039 62.100 0.700 0.000 1.158 87 T CB -0.532 68.570 68.868 0.391 0.000 0.963 87 T HN 0.884 nan 8.240 nan 0.000 0.660 88 D N 0.477 121.232 120.400 0.591 0.000 2.556 88 D HA 0.090 4.729 4.640 -0.001 0.000 0.237 88 D C -0.334 176.249 176.300 0.471 0.000 1.296 88 D CA -0.424 53.834 54.000 0.429 0.000 0.807 88 D CB 0.012 41.016 40.800 0.340 0.000 1.084 88 D HN 0.477 nan 8.370 nan 0.000 0.510 89 Y N 0.754 121.289 120.300 0.393 0.000 2.433 89 Y HA 0.592 5.142 4.550 -0.001 0.000 0.337 89 Y C -2.210 173.824 175.900 0.224 0.000 1.026 89 Y CA -1.203 57.062 58.100 0.275 0.000 1.037 89 Y CB 1.510 40.160 38.460 0.315 0.000 1.245 89 Y HN -0.073 nan 8.280 nan 0.000 0.443 90 L N 5.706 126.487 121.223 -0.738 0.000 2.482 90 L HA 0.361 4.701 4.340 -0.001 0.000 0.269 90 L C -0.428 175.532 176.870 -1.515 0.000 0.967 90 L CA -0.635 53.535 54.840 -1.117 0.000 0.851 90 L CB 2.424 44.158 42.059 -0.542 0.000 1.242 90 L HN 0.721 nan 8.230 nan 0.000 0.404 91 T N 2.215 115.355 114.554 -2.357 0.000 3.326 91 T HA 0.302 4.651 4.350 -0.001 0.000 0.274 91 T C -0.385 173.587 174.700 -1.213 0.000 1.608 91 T CA -0.273 60.918 62.100 -1.516 0.000 1.433 91 T CB -0.289 67.826 68.868 -1.255 0.000 1.034 91 T HN 0.349 nan 8.240 nan 0.000 0.694 92 W N 2.205 123.099 121.300 -0.676 0.000 2.170 92 W HA 0.273 4.932 4.660 -0.001 0.000 0.342 92 W C 0.959 177.334 176.519 -0.241 0.000 1.294 92 W CA -0.716 56.424 57.345 -0.341 0.000 1.246 92 W CB 0.387 29.701 29.460 -0.244 0.000 1.156 92 W HN 0.386 nan 8.180 nan 0.000 0.572 93 D N 1.863 122.371 120.400 0.181 0.000 2.411 93 D HA 0.038 4.678 4.640 -0.001 0.000 0.251 93 D C -0.375 175.944 176.300 0.033 0.000 1.201 93 D CA -0.430 53.609 54.000 0.065 0.000 0.996 93 D CB 0.681 41.525 40.800 0.073 0.000 1.101 93 D HN 0.205 nan 8.370 nan 0.000 0.504 94 K N 1.176 121.573 120.400 -0.006 0.000 2.466 94 K HA -0.108 4.212 4.320 -0.001 0.000 0.278 94 K C 0.062 176.631 176.600 -0.051 0.000 1.048 94 K CA 0.694 56.963 56.287 -0.031 0.000 1.088 94 K CB -0.375 32.104 32.500 -0.035 0.000 0.884 94 K HN 0.572 nan 8.250 nan 0.000 0.478 95 N N 1.671 120.325 118.700 -0.076 0.000 2.828 95 N HA -0.193 4.547 4.740 -0.001 0.000 0.248 95 N C -0.968 174.455 175.510 -0.144 0.000 1.044 95 N CA 0.511 53.496 53.050 -0.108 0.000 0.851 95 N CB -0.349 38.078 38.487 -0.100 0.000 1.136 95 N HN 0.609 nan 8.380 nan 0.000 0.572 96 Q N 0.222 119.930 119.800 -0.153 0.000 2.257 96 Q HA 0.494 4.833 4.340 -0.001 0.000 0.262 96 Q C -2.260 173.340 176.000 -0.666 0.000 0.997 96 Q CA -1.461 54.185 55.803 -0.263 0.000 0.873 96 Q CB 1.537 30.246 28.738 -0.048 0.000 1.312 96 Q HN 0.108 nan 8.270 nan 0.000 0.450 97 P HA 0.213 nan 4.420 nan 0.000 0.278 97 P C -0.429 176.752 177.300 -0.199 0.000 1.258 97 P CA -0.162 62.522 63.100 -0.693 0.000 0.811 97 P CB 1.214 32.331 31.700 -0.971 0.000 1.063 98 D N -1.759 118.651 120.400 0.016 0.000 2.490 98 D HA -0.039 4.600 4.640 -0.001 0.000 0.246 98 D C 0.204 176.648 176.300 0.241 0.000 1.196 98 D CA -0.055 54.001 54.000 0.093 0.000 0.812 98 D CB -0.937 39.864 40.800 0.002 0.000 1.191 98 D HN 0.630 nan 8.370 nan 0.000 0.531 99 H N 0.429 119.551 119.070 0.087 0.000 2.713 99 H HA -0.230 4.326 4.556 -0.001 0.000 0.311 99 H C -0.497 174.815 175.328 -0.026 0.000 1.175 99 H CA 0.231 56.202 56.048 -0.129 0.000 1.143 99 H CB -2.208 27.423 29.762 -0.219 0.000 1.434 99 H HN 0.420 nan 8.280 nan 0.000 0.418 100 Y N 1.543 121.848 120.300 0.007 0.000 3.032 100 Y HA -0.276 4.273 4.550 -0.001 0.000 0.344 100 Y C 1.429 177.302 175.900 -0.045 0.000 1.273 100 Y CA 1.002 59.096 58.100 -0.011 0.000 1.588 100 Y CB 0.301 38.754 38.460 -0.011 0.000 1.209 100 Y HN 0.564 nan 8.280 nan 0.000 0.597 101 Q N 2.752 122.572 119.800 0.033 0.000 2.393 101 Q HA -0.501 3.839 4.340 -0.001 0.000 0.235 101 Q C 0.318 176.269 176.000 -0.083 0.000 0.823 101 Q CA 1.033 56.745 55.803 -0.152 0.000 1.284 101 Q CB -1.133 27.356 28.738 -0.416 0.000 1.669 101 Q HN 0.900 nan 8.270 nan 0.000 0.597 102 N N -0.507 118.168 118.700 -0.042 0.000 2.754 102 N HA -0.183 4.557 4.740 -0.001 0.000 0.248 102 N C -0.437 174.976 175.510 -0.162 0.000 1.093 102 N CA 1.859 54.878 53.050 -0.052 0.000 0.699 102 N CB -0.434 38.083 38.487 0.049 0.000 1.016 102 N HN 0.559 nan 8.380 nan 0.000 0.552 103 K N -0.138 120.032 120.400 -0.384 0.000 2.586 103 K HA 0.172 4.491 4.320 -0.001 0.000 0.198 103 K C -0.725 175.521 176.600 -0.590 0.000 1.170 103 K CA -0.084 55.987 56.287 -0.360 0.000 1.069 103 K CB 0.791 33.211 32.500 -0.134 0.000 0.944 103 K HN 0.179 nan 8.250 nan 0.000 0.572 104 E N 0.471 120.136 120.200 -0.891 0.000 2.073 104 E HA 0.249 4.599 4.350 -0.001 0.000 0.269 104 E C -0.676 175.401 176.600 -0.872 0.000 0.917 104 E CA -0.327 55.751 56.400 -0.538 0.000 0.757 104 E CB 0.589 30.213 29.700 -0.127 0.000 1.111 104 E HN 0.120 nan 8.360 nan 0.000 0.410 105 F N 0.445 120.350 119.950 -0.076 0.000 2.838 105 F HA 0.251 4.777 4.527 -0.001 0.000 0.329 105 F C 0.163 175.911 175.800 -0.086 0.000 1.116 105 F CA -0.399 57.488 58.000 -0.189 0.000 1.155 105 F CB 0.891 39.636 39.000 -0.426 0.000 1.106 105 F HN 0.302 nan 8.300 nan 0.000 0.538 106 c N 1.087 119.741 118.600 0.091 0.000 2.507 106 c HA 0.755 5.325 4.570 -0.001 0.000 0.319 106 c C 0.219 174.501 174.090 0.319 0.000 1.208 106 c CA -1.100 55.136 56.329 -0.154 0.000 1.619 106 c CB 1.658 43.730 42.510 -0.731 0.000 2.230 106 c HN -0.033 nan 8.230 nan 0.000 0.492 107 V N 3.336 123.434 119.914 0.306 0.000 2.481 107 V HA 0.532 4.651 4.120 -0.001 0.000 0.286 107 V C 0.038 176.418 176.094 0.477 0.000 1.042 107 V CA -0.226 62.269 62.300 0.325 0.000 0.928 107 V CB 1.371 33.162 31.823 -0.052 0.000 0.986 107 V HN 0.997 nan 8.190 nan 0.000 0.462 108 E N 4.418 124.801 120.200 0.305 0.000 2.369 108 E HA 0.636 4.986 4.350 -0.001 0.000 0.270 108 E C -1.475 175.177 176.600 0.087 0.000 0.909 108 E CA -1.056 55.448 56.400 0.174 0.000 0.775 108 E CB 2.236 31.888 29.700 -0.080 0.000 1.270 108 E HN 0.468 nan 8.360 nan 0.000 0.445 109 L N 2.149 123.426 121.223 0.090 0.000 2.315 109 L HA 0.215 4.554 4.340 -0.001 0.000 0.283 109 L C -0.246 176.675 176.870 0.085 0.000 1.089 109 L CA -1.049 53.885 54.840 0.156 0.000 0.833 109 L CB 1.166 43.383 42.059 0.263 0.000 1.170 109 L HN 0.427 nan 8.230 nan 0.000 0.442 110 V N 3.242 123.181 119.914 0.042 0.000 2.425 110 V HA -0.093 4.027 4.120 -0.001 0.000 0.276 110 V C 1.441 177.346 176.094 -0.316 0.000 1.017 110 V CA 0.525 62.775 62.300 -0.083 0.000 1.062 110 V CB 1.018 32.824 31.823 -0.028 0.000 0.997 110 V HN 0.982 nan 8.190 nan 0.000 0.476 111 S N 4.702 120.105 115.700 -0.495 0.000 2.400 111 S HA -0.106 4.363 4.470 -0.001 0.000 0.232 111 S C 1.574 175.843 174.600 -0.551 0.000 1.025 111 S CA 1.466 59.088 58.200 -0.963 0.000 0.993 111 S CB -0.180 62.697 63.200 -0.539 0.000 0.808 111 S HN 0.708 nan 8.310 nan 0.000 0.478 112 L N 1.116 122.171 121.223 -0.281 0.000 2.465 112 L HA 0.033 4.373 4.340 -0.001 0.000 0.224 112 L C 1.876 178.669 176.870 -0.128 0.000 1.145 112 L CA 1.283 56.025 54.840 -0.163 0.000 0.834 112 L CB -0.634 41.364 42.059 -0.101 0.000 0.944 112 L HN 0.482 nan 8.230 nan 0.000 0.451 113 T N -3.882 110.586 114.554 -0.143 0.000 3.223 113 T HA 0.308 4.657 4.350 -0.001 0.000 0.259 113 T C 1.240 175.905 174.700 -0.060 0.000 1.015 113 T CA 0.207 62.262 62.100 -0.075 0.000 0.908 113 T CB 0.439 69.281 68.868 -0.043 0.000 1.054 113 T HN 0.366 nan 8.240 nan 0.000 0.567 114 G N 1.554 110.289 108.800 -0.107 0.000 2.221 114 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.265 114 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.265 114 G C 0.306 175.299 174.900 0.155 0.000 1.041 114 G CA 0.010 45.117 45.100 0.013 0.000 0.807 114 G HN 0.729 nan 8.290 nan 0.000 0.502 115 Y N -2.993 117.325 120.300 0.030 0.000 3.825 115 Y HA -0.329 4.221 4.550 -0.001 0.000 0.221 115 Y C 1.942 177.882 175.900 0.066 0.000 1.195 115 Y CA 1.668 59.795 58.100 0.044 0.000 1.699 115 Y CB -1.601 36.880 38.460 0.035 0.000 1.531 115 Y HN 0.580 nan 8.280 nan 0.000 0.640 116 R N -0.503 120.077 120.500 0.135 0.000 2.195 116 R HA 0.313 4.653 4.340 -0.001 0.000 0.197 116 R C 0.368 176.677 176.300 0.015 0.000 0.990 116 R CA 0.243 56.392 56.100 0.083 0.000 1.048 116 R CB 0.470 30.789 30.300 0.031 0.000 0.997 116 R HN 0.189 nan 8.270 nan 0.000 0.502 117 L N 0.674 121.908 121.223 0.019 0.000 2.352 117 L HA 0.373 4.713 4.340 -0.001 0.000 0.269 117 L C -0.621 176.360 176.870 0.186 0.000 1.034 117 L CA -1.000 53.808 54.840 -0.052 0.000 0.806 117 L CB 0.907 42.943 42.059 -0.038 0.000 1.244 117 L HN -0.074 nan 8.230 nan 0.000 0.447 118 W N 0.733 121.974 121.300 -0.098 0.000 2.509 118 W HA 0.462 5.122 4.660 -0.000 0.000 0.351 118 W C -0.195 176.431 176.519 0.178 0.000 1.107 118 W CA -1.040 56.263 57.345 -0.070 0.000 1.264 118 W CB 0.711 29.930 29.460 -0.401 0.000 1.312 118 W HN 0.344 nan 8.180 nan 0.000 0.608 119 N N 1.474 120.433 118.700 0.433 0.000 2.336 119 N HA 0.123 4.863 4.740 -0.001 0.000 0.290 119 N C -1.403 174.327 175.510 0.366 0.000 1.058 119 N CA -0.429 52.833 53.050 0.354 0.000 0.865 119 N CB 1.246 39.844 38.487 0.184 0.000 1.581 119 N HN 0.336 nan 8.380 nan 0.000 0.480 120 D N 1.361 121.957 120.400 0.327 0.000 2.350 120 D HA 0.248 4.888 4.640 -0.001 0.000 0.249 120 D C -0.324 176.137 176.300 0.269 0.000 1.119 120 D CA 0.107 54.308 54.000 0.334 0.000 0.886 120 D CB 1.539 42.575 40.800 0.393 0.000 1.195 120 D HN 0.497 nan 8.370 nan 0.000 0.437 121 Q N 1.137 121.125 119.800 0.314 0.000 2.544 121 Q HA 0.422 4.761 4.340 -0.001 0.000 0.291 121 Q C -1.540 174.620 176.000 0.267 0.000 1.068 121 Q CA -1.054 54.920 55.803 0.285 0.000 0.785 121 Q CB 1.853 30.785 28.738 0.324 0.000 1.481 121 Q HN 0.323 nan 8.270 nan 0.000 0.430 122 V N 2.540 122.590 119.914 0.226 0.000 2.450 122 V HA -0.034 4.086 4.120 -0.001 0.000 0.281 122 V C 0.980 177.269 176.094 0.325 0.000 1.019 122 V CA 0.112 62.515 62.300 0.171 0.000 1.062 122 V CB 0.226 32.119 31.823 0.117 0.000 0.979 122 V HN 1.019 nan 8.190 nan 0.000 0.477 123 c N 3.466 122.166 118.600 0.166 0.000 2.403 123 c HA -0.091 4.478 4.570 -0.001 0.000 0.282 123 c C 2.106 176.300 174.090 0.173 0.000 1.297 123 c CA 0.354 56.710 56.329 0.046 0.000 1.785 123 c CB -0.955 41.509 42.510 -0.076 0.000 1.963 123 c HN 0.899 nan 8.230 nan 0.000 0.507 124 E N 1.268 121.590 120.200 0.203 0.000 2.502 124 E HA 0.063 4.413 4.350 -0.001 0.000 0.194 124 E C 0.800 177.568 176.600 0.281 0.000 1.062 124 E CA 0.143 56.661 56.400 0.198 0.000 0.867 124 E CB -0.284 29.490 29.700 0.124 0.000 0.888 124 E HN 0.555 nan 8.360 nan 0.000 0.510 125 S N 2.007 117.952 115.700 0.409 0.000 2.579 125 S HA 0.132 4.602 4.470 -0.001 0.000 0.275 125 S C 0.475 175.331 174.600 0.427 0.000 1.345 125 S CA -0.216 58.192 58.200 0.347 0.000 1.031 125 S CB 0.881 64.249 63.200 0.280 0.000 0.892 125 S HN -0.050 nan 8.310 nan 0.000 0.529 126 K N 2.921 123.462 120.400 0.235 0.000 2.234 126 K HA 0.503 4.823 4.320 -0.001 0.000 0.277 126 K C -0.883 175.763 176.600 0.077 0.000 1.038 126 K CA -0.400 56.021 56.287 0.224 0.000 0.888 126 K CB 0.865 33.457 32.500 0.152 0.000 1.091 126 K HN 0.502 nan 8.250 nan 0.000 0.467 127 D N 0.107 120.525 120.400 0.031 0.000 2.566 127 D HA 0.532 5.172 4.640 -0.001 0.000 0.254 127 D C -0.489 175.830 176.300 0.031 0.000 1.090 127 D CA -0.560 53.297 54.000 -0.238 0.000 1.034 127 D CB 1.551 41.722 40.800 -1.048 0.000 1.434 127 D HN 0.461 nan 8.370 nan 0.000 0.509 128 A N -0.200 122.606 122.820 -0.023 0.000 2.246 128 A HA 0.763 5.083 4.320 -0.001 0.000 0.291 128 A C -0.833 176.861 177.584 0.184 0.000 1.103 128 A CA -0.229 51.828 52.037 0.033 0.000 0.844 128 A CB 0.163 19.016 19.000 -0.244 0.000 1.136 128 A HN 0.482 nan 8.150 nan 0.000 0.500 129 F N -2.299 117.681 119.950 0.050 0.000 2.631 129 F HA 0.634 5.160 4.527 -0.001 0.000 0.308 129 F C -1.224 174.677 175.800 0.167 0.000 1.097 129 F CA -1.240 56.851 58.000 0.152 0.000 0.952 129 F CB 1.419 40.544 39.000 0.208 0.000 1.307 129 F HN 0.422 nan 8.300 nan 0.000 0.450 130 L N 3.415 124.847 121.223 0.347 0.000 2.262 130 L HA 0.475 4.815 4.340 -0.001 0.000 0.288 130 L C -0.830 176.279 176.870 0.399 0.000 1.035 130 L CA -0.438 54.573 54.840 0.285 0.000 0.820 130 L CB 0.643 42.881 42.059 0.298 0.000 1.204 130 L HN 0.897 nan 8.230 nan 0.000 0.424 131 c N 3.239 122.085 118.600 0.410 0.000 2.443 131 c HA 0.403 4.972 4.570 -0.001 0.000 0.369 131 c C 0.271 174.557 174.090 0.326 0.000 1.241 131 c CA -0.382 56.195 56.329 0.412 0.000 2.413 131 c CB 1.374 44.190 42.510 0.510 0.000 2.451 131 c HN 0.732 nan 8.230 nan 0.000 0.595 132 Q N 1.126 121.060 119.800 0.223 0.000 2.285 132 Q HA 0.609 4.948 4.340 -0.001 0.000 0.269 132 Q C -1.629 174.370 176.000 -0.000 0.000 1.030 132 Q CA -0.251 55.500 55.803 -0.087 0.000 0.788 132 Q CB 1.461 30.061 28.738 -0.230 0.000 1.266 132 Q HN 0.895 nan 8.270 nan 0.000 0.438 133 c N 2.531 121.099 118.600 -0.053 0.000 2.971 133 c HA 0.629 5.198 4.570 -0.001 0.000 0.310 133 c C -1.005 172.949 174.090 -0.227 0.000 1.285 133 c CA -0.841 55.363 56.329 -0.209 0.000 1.593 133 c CB 2.152 44.322 42.510 -0.565 0.000 2.076 133 c HN 0.828 nan 8.230 nan 0.000 0.472 134 K N 0.786 120.997 120.400 -0.316 0.000 2.307 134 K HA 0.673 4.993 4.320 -0.001 0.000 0.263 134 K C -1.218 175.166 176.600 -0.359 0.000 0.973 134 K CA 0.044 56.213 56.287 -0.197 0.000 0.846 134 K CB 1.041 33.457 32.500 -0.139 0.000 1.100 134 K HN 0.422 nan 8.250 nan 0.000 0.438 135 F N 0.000 119.853 119.950 -0.162 0.000 2.286 135 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 135 F CA 0.000 57.903 58.000 -0.162 0.000 1.383 135 F CB 0.000 38.872 39.000 -0.213 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574