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 1dr2_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRSLNSIVAV CQNMGIGKDG NLPWPPLRNE YKYFQRMTST SHVEGKQNAV DATA SEQUENCE IMGKKTWFSI PEKNRPLKDR INIVLSRELK EAPKGAHYLS KSLDDALALL DATA SEQUENCE DSPELKSKVD MVWIVGGTAV YKAAMEKPIN HRLFVTRILH EFESDTFFPE DATA SEQUENCE IDYKDFKLLT EYPGVPADIQ EEDGIQYKFE VYQKSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.074 176.094 -0.034 0.000 1.182 1 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 1 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 2 R N 2.521 123.002 120.500 -0.031 0.000 2.094 2 R HA 0.347 4.480 4.340 -0.344 0.000 0.239 2 R C 1.238 177.520 176.300 -0.030 0.000 1.137 2 R CA 2.773 58.858 56.100 -0.024 0.000 0.943 2 R CB -1.156 nan 30.300 nan 0.000 0.850 2 R HN 2.530 nan 8.270 nan 0.000 0.433 3 S N -2.916 112.754 115.700 -0.051 0.000 2.587 3 S HA 0.697 4.961 4.470 -0.344 0.000 0.269 3 S C -0.985 173.531 174.600 -0.139 0.000 1.154 3 S CA -0.922 57.237 58.200 -0.067 0.000 0.824 3 S CB 1.135 64.314 63.200 -0.035 0.000 1.118 3 S HN 0.329 nan 8.310 nan 0.000 0.462 4 L N 1.229 122.325 121.223 -0.212 0.000 2.319 4 L HA 0.679 4.812 4.340 -0.344 0.000 0.267 4 L C -0.556 176.117 176.870 -0.328 0.000 1.011 4 L CA -0.985 53.633 54.840 -0.371 0.000 0.818 4 L CB 1.753 43.407 42.059 -0.674 0.000 1.316 4 L HN 0.705 nan 8.230 nan 0.000 0.432 5 N N 0.360 118.843 118.700 -0.362 0.000 2.249 5 N HA 0.470 5.004 4.740 -0.344 0.000 0.296 5 N C -1.560 174.007 175.510 0.094 0.000 1.051 5 N CA -0.476 52.406 53.050 -0.281 0.000 0.815 5 N CB 2.458 40.145 38.487 -1.334 0.000 1.487 5 N HN 0.438 nan 8.380 nan 0.000 0.475 6 S N 1.190 117.194 115.700 0.507 0.000 2.536 6 S HA 0.607 4.871 4.470 -0.344 0.000 0.287 6 S C -0.661 174.405 174.600 0.776 0.000 1.101 6 S CA -0.627 57.993 58.200 0.700 0.000 0.950 6 S CB 1.794 65.456 63.200 0.771 0.000 1.056 6 S HN 0.539 nan 8.310 nan 0.000 0.481 7 I N 2.975 124.004 120.570 0.765 0.000 2.582 7 I HA 0.839 4.802 4.170 -0.344 0.000 0.292 7 I C -1.364 175.066 176.117 0.522 0.000 1.066 7 I CA -0.613 61.064 61.300 0.628 0.000 1.053 7 I CB 1.497 39.779 38.000 0.471 0.000 1.241 7 I HN 0.498 nan 8.210 nan 0.000 0.421 8 V N 6.289 126.396 119.914 0.322 0.000 3.178 8 V HA 0.891 4.805 4.120 -0.344 0.000 0.302 8 V C -1.414 174.756 176.094 0.127 0.000 1.262 8 V CA -0.166 62.236 62.300 0.170 0.000 1.030 8 V CB 2.218 33.867 31.823 -0.291 0.000 1.074 8 V HN 0.908 nan 8.190 nan 0.000 0.438 9 A N 3.912 126.826 122.820 0.156 0.000 2.331 9 A HA 0.929 5.043 4.320 -0.344 0.000 0.320 9 A C -0.795 176.886 177.584 0.161 0.000 1.138 9 A CA -0.059 52.053 52.037 0.125 0.000 0.790 9 A CB 1.562 20.695 19.000 0.222 0.000 1.206 9 A HN 1.994 nan 8.150 nan 0.000 0.470 10 V N -0.044 119.877 119.914 0.011 0.000 2.925 10 V HA 0.757 4.671 4.120 -0.344 0.000 0.311 10 V C 0.194 176.300 176.094 0.020 0.000 1.104 10 V CA -0.817 61.535 62.300 0.086 0.000 0.954 10 V CB 0.457 32.269 31.823 -0.018 0.000 1.022 10 V HN 1.526 nan 8.190 nan 0.000 0.427 11 C N 2.263 121.678 119.300 0.191 0.000 2.464 11 C HA 0.535 4.788 4.460 -0.344 0.000 0.398 11 C C 1.643 176.741 174.990 0.180 0.000 1.451 11 C CA -0.259 58.876 59.018 0.195 0.000 1.986 11 C CB 0.934 28.948 27.740 0.456 0.000 2.004 11 C HN 1.039 nan 8.230 nan 0.000 0.530 12 Q N 0.853 120.751 119.800 0.163 0.000 2.197 12 Q HA -0.203 3.931 4.340 -0.344 0.000 0.207 12 Q C 1.609 177.694 176.000 0.143 0.000 0.984 12 Q CA 2.519 58.390 55.803 0.112 0.000 0.869 12 Q CB -0.317 28.453 28.738 0.052 0.000 0.906 12 Q HN 0.956 nan 8.270 nan 0.000 0.426 13 N N -1.210 117.612 118.700 0.204 0.000 2.383 13 N HA 0.018 4.551 4.740 -0.344 0.000 0.192 13 N C -0.069 175.654 175.510 0.355 0.000 1.141 13 N CA 0.212 53.413 53.050 0.251 0.000 0.851 13 N CB 0.440 39.099 38.487 0.286 0.000 0.976 13 N HN 0.004 nan 8.380 nan 0.000 0.465 14 M N -1.877 117.908 119.600 0.307 0.000 2.939 14 M HA -0.120 4.154 4.480 -0.344 0.000 0.202 14 M C 0.412 176.963 176.300 0.417 0.000 0.592 14 M CA 0.690 56.199 55.300 0.348 0.000 0.749 14 M CB -2.454 30.352 32.600 0.345 0.000 2.692 14 M HN 0.398 nan 8.290 nan 0.000 0.382 15 G N 1.184 110.150 108.800 0.277 0.000 2.444 15 G HA2 0.575 4.329 3.960 -0.344 0.000 0.268 15 G HA3 0.575 4.329 3.960 -0.344 0.000 0.268 15 G C 0.974 175.901 174.900 0.045 0.000 1.203 15 G CA -0.067 44.937 45.100 -0.160 0.000 0.835 15 G HN 0.736 nan 8.290 nan 0.000 0.543 16 I N -0.716 119.813 120.570 -0.068 0.000 4.338 16 I HA 0.560 4.523 4.170 -0.344 0.000 0.329 16 I C 0.551 176.559 176.117 -0.182 0.000 1.378 16 I CA -0.276 61.037 61.300 0.022 0.000 1.170 16 I CB 0.827 38.932 38.000 0.174 0.000 1.206 16 I HN 0.609 nan 8.210 nan 0.000 0.432 17 G N 1.401 110.041 108.800 -0.267 0.000 2.601 17 G HA2 0.587 4.340 3.960 -0.344 0.000 0.291 17 G HA3 0.587 4.340 3.960 -0.344 0.000 0.291 17 G C -2.054 172.683 174.900 -0.272 0.000 1.456 17 G CA -0.748 44.178 45.100 -0.289 0.000 0.804 17 G HN 0.185 nan 8.290 nan 0.000 0.499 18 K N 0.567 120.826 120.400 -0.235 0.000 2.575 18 K HA 0.485 4.598 4.320 -0.344 0.000 0.255 18 K C -0.705 175.817 176.600 -0.131 0.000 0.953 18 K CA -0.337 55.850 56.287 -0.165 0.000 0.840 18 K CB 1.191 33.597 32.500 -0.156 0.000 1.303 18 K HN 0.419 nan 8.250 nan 0.000 0.438 19 D N 3.769 124.118 120.400 -0.086 0.000 2.708 19 D HA -0.190 4.244 4.640 -0.344 0.000 0.236 19 D C 0.618 176.873 176.300 -0.076 0.000 1.146 19 D CA 2.195 56.155 54.000 -0.067 0.000 0.662 19 D CB -1.160 39.604 40.800 -0.060 0.000 1.059 19 D HN 1.193 nan 8.370 nan 0.000 0.428 20 G N -0.657 108.097 108.800 -0.077 0.000 2.148 20 G HA2 -0.373 3.381 3.960 -0.344 0.000 0.254 20 G HA3 -0.373 3.381 3.960 -0.344 0.000 0.254 20 G C 0.271 175.108 174.900 -0.106 0.000 0.981 20 G CA 0.736 45.795 45.100 -0.068 0.000 0.670 20 G HN 0.705 nan 8.290 nan 0.000 0.528 21 N N -1.510 117.096 118.700 -0.156 0.000 3.278 21 N HA 0.692 5.226 4.740 -0.344 0.000 0.307 21 N C 0.033 175.346 175.510 -0.330 0.000 1.551 21 N CA -0.884 52.035 53.050 -0.219 0.000 0.794 21 N CB 0.611 38.973 38.487 -0.208 0.000 1.770 21 N HN 0.082 nan 8.380 nan 0.000 0.612 22 L N 1.405 122.348 121.223 -0.466 0.000 2.417 22 L HA 0.350 4.483 4.340 -0.344 0.000 0.268 22 L C -1.393 174.970 176.870 -0.845 0.000 1.158 22 L CA -1.358 52.985 54.840 -0.828 0.000 0.819 22 L CB 0.806 42.232 42.059 -1.056 0.000 1.112 22 L HN 0.593 nan 8.230 nan 0.000 0.458 23 P HA -0.057 nan 4.420 nan 0.000 0.225 23 P C -0.852 176.091 177.300 -0.594 0.000 1.156 23 P CA 0.691 63.444 63.100 -0.579 0.000 0.787 23 P CB 0.134 31.657 31.700 -0.295 0.000 0.802 24 W N -1.062 119.854 121.300 -0.640 0.000 2.655 24 W HA 0.699 5.152 4.660 -0.344 0.000 0.358 24 W C -2.749 173.529 176.519 -0.401 0.000 1.100 24 W CA -2.966 53.850 57.345 -0.881 0.000 1.195 24 W CB -1.225 27.419 29.460 -1.360 0.000 1.403 24 W HN -0.345 nan 8.180 nan 0.000 0.589 25 P HA 0.227 nan 4.420 nan 0.000 0.274 25 P C -2.316 175.017 177.300 0.056 0.000 1.260 25 P CA -1.096 61.994 63.100 -0.017 0.000 0.793 25 P CB -0.344 31.373 31.700 0.027 0.000 1.048 26 P HA 0.135 nan 4.420 nan 0.000 0.267 26 P C -0.854 176.472 177.300 0.043 0.000 1.205 26 P CA 0.620 63.721 63.100 0.001 0.000 0.765 26 P CB 0.195 31.854 31.700 -0.068 0.000 0.828 27 L N 3.560 124.822 121.223 0.064 0.000 2.316 27 L HA 0.414 4.548 4.340 -0.344 0.000 0.280 27 L C 1.857 178.785 176.870 0.096 0.000 1.006 27 L CA -0.677 54.192 54.840 0.047 0.000 0.836 27 L CB 1.850 43.879 42.059 -0.050 0.000 1.221 27 L HN 0.391 nan 8.230 nan 0.000 0.418 28 R N 2.547 123.112 120.500 0.108 0.000 2.070 28 R HA -0.141 3.992 4.340 -0.344 0.000 0.233 28 R C 1.459 177.898 176.300 0.232 0.000 1.137 28 R CA 1.771 57.970 56.100 0.165 0.000 0.945 28 R CB 0.087 30.461 30.300 0.124 0.000 0.845 28 R HN 0.715 nan 8.270 nan 0.000 0.430 29 N N 0.550 119.369 118.700 0.200 0.000 2.104 29 N HA -0.196 4.338 4.740 -0.344 0.000 0.190 29 N C 1.689 177.370 175.510 0.284 0.000 1.024 29 N CA 1.049 54.242 53.050 0.239 0.000 0.853 29 N CB -0.211 38.425 38.487 0.248 0.000 1.008 29 N HN 0.354 nan 8.380 nan 0.000 0.424 30 E N 0.798 121.114 120.200 0.193 0.000 2.106 30 E HA -0.172 3.971 4.350 -0.344 0.000 0.192 30 E C 1.783 178.588 176.600 0.340 0.000 0.984 30 E CA 0.726 57.232 56.400 0.177 0.000 0.806 30 E CB -0.219 29.375 29.700 -0.176 0.000 0.750 30 E HN 0.387 nan 8.360 nan 0.000 0.458 31 Y N 1.695 122.095 120.300 0.166 0.000 2.145 31 Y HA -0.150 4.197 4.550 -0.338 0.000 0.286 31 Y C 2.225 178.259 175.900 0.223 0.000 1.145 31 Y CA 1.978 60.182 58.100 0.174 0.000 1.148 31 Y CB -0.201 38.315 38.460 0.094 0.000 0.981 31 Y HN -0.092 nan 8.280 nan 0.000 0.507 32 K N -1.070 119.384 120.400 0.091 0.000 2.103 32 K HA -0.274 3.840 4.320 -0.344 0.000 0.207 32 K C 2.041 178.622 176.600 -0.032 0.000 1.048 32 K CA 1.802 58.059 56.287 -0.051 0.000 0.930 32 K CB -0.645 31.902 32.500 0.079 0.000 0.716 32 K HN 0.447 nan 8.250 nan 0.000 0.444 33 Y N 0.619 120.917 120.300 -0.003 0.000 2.128 33 Y HA -0.295 4.041 4.550 -0.355 0.000 0.284 33 Y C 1.997 177.822 175.900 -0.125 0.000 1.154 33 Y CA 1.688 59.766 58.100 -0.038 0.000 1.149 33 Y CB -0.499 38.017 38.460 0.092 0.000 0.976 33 Y HN 0.092 nan 8.280 nan 0.000 0.505 34 F N 0.700 120.550 119.950 -0.167 0.000 2.146 34 F HA -0.195 4.130 4.527 -0.337 0.000 0.298 34 F C 2.203 177.736 175.800 -0.445 0.000 1.096 34 F CA 1.827 59.648 58.000 -0.299 0.000 1.275 34 F CB -0.553 38.401 39.000 -0.076 0.000 1.008 34 F HN 0.045 nan 8.300 nan 0.000 0.480 35 Q N 0.776 120.288 119.800 -0.479 0.000 2.050 35 Q HA -0.222 3.911 4.340 -0.344 0.000 0.202 35 Q C 2.492 178.152 176.000 -0.566 0.000 0.980 35 Q CA 1.899 57.366 55.803 -0.560 0.000 0.840 35 Q CB -0.748 27.714 28.738 -0.459 0.000 0.898 35 Q HN 0.519 nan 8.270 nan 0.000 0.424 36 R N -0.004 120.218 120.500 -0.462 0.000 2.073 36 R HA -0.121 4.013 4.340 -0.344 0.000 0.234 36 R C 2.167 178.149 176.300 -0.531 0.000 1.134 36 R CA 1.480 57.343 56.100 -0.395 0.000 0.952 36 R CB -0.065 30.076 30.300 -0.265 0.000 0.850 36 R HN 0.157 nan 8.270 nan 0.000 0.433 37 M N 0.751 119.889 119.600 -0.770 0.000 2.086 37 M HA -0.116 4.158 4.480 -0.344 0.000 0.261 37 M C 2.418 177.988 176.300 -1.216 0.000 1.067 37 M CA 2.379 57.105 55.300 -0.957 0.000 1.116 37 M CB -1.308 30.526 32.600 -1.276 0.000 1.348 37 M HN 0.362 nan 8.290 nan 0.000 0.407 38 T N -2.796 110.916 114.554 -1.403 0.000 2.985 38 T HA 0.048 4.191 4.350 -0.344 0.000 0.266 38 T C 1.895 176.134 174.700 -0.769 0.000 1.076 38 T CA 1.346 62.544 62.100 -1.502 0.000 1.135 38 T CB -0.272 67.754 68.868 -1.404 0.000 0.890 38 T HN 0.236 nan 8.240 nan 0.000 0.480 39 S N 1.117 116.474 115.700 -0.571 0.000 2.425 39 S HA 0.087 4.350 4.470 -0.344 0.000 0.225 39 S C 0.965 175.419 174.600 -0.243 0.000 1.024 39 S CA 0.222 58.227 58.200 -0.325 0.000 0.951 39 S CB -0.241 62.792 63.200 -0.278 0.000 0.796 39 S HN 0.575 nan 8.310 nan 0.000 0.498 40 T N 2.954 117.346 114.554 -0.270 0.000 2.769 40 T HA 0.251 4.395 4.350 -0.344 0.000 0.293 40 T C -0.052 174.467 174.700 -0.302 0.000 0.931 40 T CA 0.072 62.035 62.100 -0.229 0.000 1.139 40 T CB 0.688 69.442 68.868 -0.190 0.000 0.881 40 T HN 0.138 nan 8.240 nan 0.000 0.532 41 S N 2.221 117.759 115.700 -0.271 0.000 2.565 41 S HA 0.309 4.572 4.470 -0.344 0.000 0.290 41 S C -0.010 174.396 174.600 -0.324 0.000 1.150 41 S CA -0.834 57.187 58.200 -0.298 0.000 1.058 41 S CB 0.425 63.550 63.200 -0.124 0.000 1.032 41 S HN 0.800 nan 8.310 nan 0.000 0.510 42 H N 2.085 121.168 119.070 0.021 0.000 2.577 42 H HA 0.548 4.928 4.556 -0.293 0.000 0.306 42 H C -0.922 174.411 175.328 0.008 0.000 1.109 42 H CA -0.311 55.745 56.048 0.014 0.000 1.063 42 H CB 0.282 30.056 29.762 0.021 0.000 1.535 42 H HN 0.170 nan 8.280 nan 0.000 0.532 43 V N 1.651 121.599 119.914 0.057 0.000 2.775 43 V HA 0.006 3.920 4.120 -0.344 0.000 0.295 43 V C -0.364 175.737 176.094 0.011 0.000 1.226 43 V CA -1.229 61.094 62.300 0.037 0.000 0.934 43 V CB 2.210 34.054 31.823 0.035 0.000 1.056 43 V HN 0.548 nan 8.190 nan 0.000 0.436 44 E N 3.458 123.664 120.200 0.011 0.000 2.392 44 E HA 0.470 4.614 4.350 -0.344 0.000 0.264 44 E C 0.988 177.587 176.600 -0.002 0.000 1.024 44 E CA 0.450 56.851 56.400 0.002 0.000 0.903 44 E CB 1.034 30.736 29.700 0.003 0.000 0.963 44 E HN 1.444 nan 8.360 nan 0.000 0.432 45 G N 2.711 111.507 108.800 -0.007 0.000 2.179 45 G HA2 -0.289 3.465 3.960 -0.344 0.000 0.260 45 G HA3 -0.289 3.465 3.960 -0.344 0.000 0.260 45 G C -0.064 174.829 174.900 -0.012 0.000 0.977 45 G CA 0.548 45.643 45.100 -0.009 0.000 0.641 45 G HN 0.537 nan 8.290 nan 0.000 0.533 46 K N -0.490 119.902 120.400 -0.014 0.000 2.295 46 K HA 0.733 4.846 4.320 -0.344 0.000 0.239 46 K C -0.097 176.488 176.600 -0.025 0.000 0.991 46 K CA -0.697 55.580 56.287 -0.017 0.000 0.845 46 K CB 1.789 34.282 32.500 -0.012 0.000 1.197 46 K HN 0.204 nan 8.250 nan 0.000 0.441 47 Q N 0.469 120.255 119.800 -0.024 0.000 2.484 47 Q HA 0.339 4.472 4.340 -0.344 0.000 0.285 47 Q C -1.163 174.833 176.000 -0.007 0.000 1.097 47 Q CA -1.012 54.776 55.803 -0.026 0.000 0.802 47 Q CB 1.930 30.651 28.738 -0.028 0.000 1.444 47 Q HN 0.428 nan 8.270 nan 0.000 0.429 48 N N 0.032 118.736 118.700 0.006 0.000 2.493 48 N HA 0.542 5.076 4.740 -0.344 0.000 0.275 48 N C -1.247 174.313 175.510 0.083 0.000 1.186 48 N CA -0.114 52.979 53.050 0.073 0.000 0.978 48 N CB 1.380 39.955 38.487 0.146 0.000 1.184 48 N HN 0.574 nan 8.380 nan 0.000 0.487 49 A N 0.378 123.271 122.820 0.122 0.000 2.330 49 A HA 0.592 4.706 4.320 -0.344 0.000 0.327 49 A C -0.283 177.410 177.584 0.183 0.000 1.155 49 A CA -0.712 51.398 52.037 0.121 0.000 0.803 49 A CB 0.568 19.610 19.000 0.070 0.000 1.208 49 A HN 0.450 nan 8.150 nan 0.000 0.477 50 V N 0.801 120.821 119.914 0.177 0.000 2.459 50 V HA 0.805 4.718 4.120 -0.344 0.000 0.295 50 V C -0.543 175.652 176.094 0.169 0.000 1.029 50 V CA -0.628 61.793 62.300 0.201 0.000 0.874 50 V CB 0.914 32.847 31.823 0.184 0.000 0.985 50 V HN 0.642 nan 8.190 nan 0.000 0.438 51 I N 6.516 127.179 120.570 0.156 0.000 2.474 51 I HA 0.744 4.708 4.170 -0.344 0.000 0.294 51 I C -0.007 176.164 176.117 0.091 0.000 1.005 51 I CA -0.566 60.796 61.300 0.103 0.000 1.113 51 I CB 1.879 39.920 38.000 0.069 0.000 1.289 51 I HN 0.918 nan 8.210 nan 0.000 0.436 52 M N 3.575 123.215 119.600 0.067 0.000 2.578 52 M HA 0.730 5.004 4.480 -0.344 0.000 0.276 52 M C -0.606 175.713 176.300 0.032 0.000 1.245 52 M CA -0.708 54.622 55.300 0.051 0.000 0.871 52 M CB 1.866 34.535 32.600 0.116 0.000 1.722 52 M HN 0.494 nan 8.290 nan 0.000 0.473 53 G N 0.904 109.717 108.800 0.021 0.000 2.599 53 G HA2 0.272 4.026 3.960 -0.344 0.000 0.264 53 G HA3 0.272 4.026 3.960 -0.344 0.000 0.264 53 G C 0.101 175.052 174.900 0.085 0.000 1.200 53 G CA -0.496 44.625 45.100 0.034 0.000 0.896 53 G HN 1.004 nan 8.290 nan 0.000 0.536 54 K N -0.206 120.257 120.400 0.104 0.000 2.032 54 K HA -0.098 4.015 4.320 -0.344 0.000 0.209 54 K C 2.432 179.221 176.600 0.317 0.000 1.048 54 K CA 1.462 57.870 56.287 0.201 0.000 0.927 54 K CB -0.146 32.481 32.500 0.212 0.000 0.712 54 K HN 0.444 nan 8.250 nan 0.000 0.441 55 K N -0.406 120.125 120.400 0.219 0.000 2.057 55 K HA -0.102 4.011 4.320 -0.344 0.000 0.207 55 K C 2.122 178.821 176.600 0.165 0.000 1.049 55 K CA 1.819 58.227 56.287 0.201 0.000 0.931 55 K CB -0.133 32.433 32.500 0.111 0.000 0.714 55 K HN 0.193 nan 8.250 nan 0.000 0.440 56 T N 0.832 115.457 114.554 0.117 0.000 2.708 56 T HA -0.198 3.946 4.350 -0.344 0.000 0.266 56 T C 1.226 175.965 174.700 0.065 0.000 1.037 56 T CA 1.162 63.303 62.100 0.068 0.000 1.146 56 T CB -0.302 68.596 68.868 0.049 0.000 0.865 56 T HN 0.469 nan 8.240 nan 0.000 0.435 57 W N 1.288 122.523 121.300 -0.108 0.000 2.335 57 W HA -0.193 4.260 4.660 -0.346 0.000 0.311 57 W C 1.417 177.757 176.519 -0.297 0.000 1.213 57 W CA 1.027 58.220 57.345 -0.253 0.000 1.274 57 W CB -0.624 28.586 29.460 -0.417 0.000 1.148 57 W HN 0.264 nan 8.180 nan 0.000 0.498 58 F N 1.778 121.766 119.950 0.063 0.000 2.451 58 F HA -0.171 4.150 4.527 -0.342 0.000 0.299 58 F C 2.889 178.612 175.800 -0.129 0.000 1.101 58 F CA 1.728 59.695 58.000 -0.055 0.000 1.436 58 F CB -1.022 38.014 39.000 0.060 0.000 1.074 58 F HN -0.114 nan 8.300 nan 0.000 0.553 59 S N -0.189 115.514 115.700 0.006 0.000 2.489 59 S HA 0.025 4.288 4.470 -0.344 0.000 0.228 59 S C 0.689 175.207 174.600 -0.137 0.000 0.995 59 S CA 0.058 58.224 58.200 -0.055 0.000 0.934 59 S CB -0.896 62.268 63.200 -0.060 0.000 0.771 59 S HN 0.210 nan 8.310 nan 0.000 0.522 60 I N 2.986 123.419 120.570 -0.228 0.000 2.441 60 I HA 0.318 4.281 4.170 -0.344 0.000 0.287 60 I C -2.476 173.486 176.117 -0.258 0.000 1.049 60 I CA -2.671 58.467 61.300 -0.270 0.000 1.381 60 I CB 0.652 38.423 38.000 -0.381 0.000 1.409 60 I HN -0.041 nan 8.210 nan 0.000 0.523 61 P HA -0.060 nan 4.420 nan 0.000 0.262 61 P C 0.650 177.845 177.300 -0.175 0.000 1.182 61 P CA 0.159 63.171 63.100 -0.147 0.000 0.761 61 P CB 0.562 32.189 31.700 -0.121 0.000 0.795 62 E N 3.016 123.132 120.200 -0.139 0.000 2.114 62 E HA -0.306 3.838 4.350 -0.344 0.000 0.199 62 E C 1.059 177.589 176.600 -0.115 0.000 1.008 62 E CA 1.495 57.817 56.400 -0.131 0.000 0.810 62 E CB 0.049 29.717 29.700 -0.053 0.000 0.739 62 E HN 0.171 nan 8.360 nan 0.000 0.456 63 K N 0.633 120.982 120.400 -0.084 0.000 2.362 63 K HA -0.038 4.076 4.320 -0.344 0.000 0.200 63 K C 1.047 177.606 176.600 -0.068 0.000 1.046 63 K CA 0.577 56.827 56.287 -0.061 0.000 0.952 63 K CB -0.176 32.299 32.500 -0.042 0.000 0.753 63 K HN 0.145 nan 8.250 nan 0.000 0.466 64 N N 0.739 119.379 118.700 -0.100 0.000 2.314 64 N HA 0.017 4.550 4.740 -0.344 0.000 0.200 64 N C -0.335 175.092 175.510 -0.138 0.000 1.135 64 N CA 0.151 53.147 53.050 -0.089 0.000 0.835 64 N CB 0.388 38.829 38.487 -0.076 0.000 0.989 64 N HN 0.092 nan 8.380 nan 0.000 0.478 65 R N 0.865 121.249 120.500 -0.193 0.000 2.604 65 R HA 0.436 4.570 4.340 -0.344 0.000 0.287 65 R C -2.112 174.142 176.300 -0.077 0.000 0.970 65 R CA -1.441 54.494 56.100 -0.275 0.000 0.946 65 R CB 1.124 31.067 30.300 -0.595 0.000 1.127 65 R HN 0.048 nan 8.270 nan 0.000 0.473 66 P HA 0.108 nan 4.420 nan 0.000 0.277 66 P C -0.428 176.900 177.300 0.047 0.000 1.271 66 P CA -0.512 62.628 63.100 0.067 0.000 0.795 66 P CB 0.706 32.479 31.700 0.122 0.000 1.101 67 L N 0.537 121.812 121.223 0.087 0.000 2.654 67 L HA 0.027 4.161 4.340 -0.344 0.000 0.271 67 L C 1.365 178.290 176.870 0.092 0.000 1.169 67 L CA 0.040 54.930 54.840 0.085 0.000 0.947 67 L CB -0.532 41.602 42.059 0.124 0.000 1.232 67 L HN 0.491 nan 8.230 nan 0.000 0.486 68 K N 4.794 125.229 120.400 0.058 0.000 2.489 68 K HA -0.087 4.027 4.320 -0.344 0.000 0.278 68 K C 0.280 176.896 176.600 0.025 0.000 1.000 68 K CA 0.176 56.492 56.287 0.049 0.000 1.012 68 K CB 0.338 32.853 32.500 0.026 0.000 0.903 68 K HN 0.663 nan 8.250 nan 0.000 0.485 69 D N 1.196 121.614 120.400 0.031 0.000 3.077 69 D HA -0.163 4.271 4.640 -0.344 0.000 0.212 69 D C -0.725 175.572 176.300 -0.004 0.000 1.125 69 D CA 1.123 55.121 54.000 -0.003 0.000 0.970 69 D CB -0.645 40.134 40.800 -0.034 0.000 1.110 69 D HN 0.635 nan 8.370 nan 0.000 0.419 70 R N -0.339 120.188 120.500 0.046 0.000 2.795 70 R HA 0.659 4.793 4.340 -0.344 0.000 0.275 70 R C -0.006 176.377 176.300 0.139 0.000 0.981 70 R CA -0.752 55.383 56.100 0.058 0.000 0.917 70 R CB 1.756 32.083 30.300 0.046 0.000 1.202 70 R HN -0.071 nan 8.270 nan 0.000 0.469 71 I N 2.314 122.947 120.570 0.104 0.000 2.363 71 I HA 0.109 4.073 4.170 -0.344 0.000 0.292 71 I C -0.180 176.166 176.117 0.381 0.000 1.075 71 I CA -0.011 61.391 61.300 0.170 0.000 1.333 71 I CB 0.430 38.480 38.000 0.084 0.000 1.415 71 I HN 0.389 nan 8.210 nan 0.000 0.502 72 N N 8.337 127.428 118.700 0.651 0.000 2.408 72 N HA 0.424 4.957 4.740 -0.344 0.000 0.257 72 N C -0.683 174.926 175.510 0.166 0.000 1.064 72 N CA -0.320 52.903 53.050 0.288 0.000 0.952 72 N CB 1.694 40.309 38.487 0.214 0.000 1.093 72 N HN 0.432 nan 8.380 nan 0.000 0.490 73 I N 2.641 123.285 120.570 0.124 0.000 2.389 73 I HA 0.279 4.242 4.170 -0.344 0.000 0.288 73 I C -0.267 175.833 176.117 -0.028 0.000 0.999 73 I CA -0.899 60.441 61.300 0.066 0.000 1.129 73 I CB 1.823 39.876 38.000 0.088 0.000 1.288 73 I HN 0.064 nan 8.210 nan 0.000 0.444 74 V N 7.212 127.041 119.914 -0.141 0.000 2.483 74 V HA 0.447 4.361 4.120 -0.344 0.000 0.295 74 V C 0.083 176.121 176.094 -0.094 0.000 1.035 74 V CA -0.601 61.595 62.300 -0.174 0.000 0.896 74 V CB 1.931 33.487 31.823 -0.444 0.000 0.986 74 V HN 0.474 nan 8.190 nan 0.000 0.447 75 L N 3.793 124.988 121.223 -0.046 0.000 2.309 75 L HA 0.812 4.945 4.340 -0.344 0.000 0.282 75 L C 0.041 176.906 176.870 -0.009 0.000 1.036 75 L CA -0.019 54.809 54.840 -0.020 0.000 0.806 75 L CB 1.737 43.793 42.059 -0.004 0.000 1.220 75 L HN 0.734 nan 8.230 nan 0.000 0.429 76 S N 1.417 117.116 115.700 -0.003 0.000 2.560 76 S HA 0.376 4.640 4.470 -0.344 0.000 0.283 76 S C -0.079 174.528 174.600 0.011 0.000 1.141 76 S CA -0.707 57.501 58.200 0.014 0.000 0.902 76 S CB 1.603 64.817 63.200 0.023 0.000 1.104 76 S HN 0.704 nan 8.310 nan 0.000 0.454 77 R N 1.659 122.169 120.500 0.016 0.000 2.246 77 R HA 0.255 4.389 4.340 -0.344 0.000 0.199 77 R C 1.485 177.793 176.300 0.013 0.000 0.984 77 R CA 0.832 56.939 56.100 0.012 0.000 1.015 77 R CB 0.158 30.466 30.300 0.013 0.000 0.930 77 R HN 0.691 nan 8.270 nan 0.000 0.475 78 E N 0.026 120.237 120.200 0.018 0.000 2.127 78 E HA 0.069 4.213 4.350 -0.344 0.000 0.191 78 E C 0.036 176.646 176.600 0.017 0.000 0.964 78 E CA 0.102 56.512 56.400 0.017 0.000 0.832 78 E CB 0.299 30.012 29.700 0.021 0.000 0.790 78 E HN 0.151 nan 8.360 nan 0.000 0.465 79 L N 1.764 123.000 121.223 0.022 0.000 2.439 79 L HA 0.088 4.221 4.340 -0.344 0.000 0.269 79 L C 1.360 178.234 176.870 0.007 0.000 1.179 79 L CA 0.066 54.917 54.840 0.020 0.000 0.828 79 L CB 0.529 42.605 42.059 0.029 0.000 1.106 79 L HN -0.020 nan 8.230 nan 0.000 0.467 80 K N 1.416 121.819 120.400 0.006 0.000 2.284 80 K HA 0.136 4.250 4.320 -0.344 0.000 0.198 80 K C 0.460 177.057 176.600 -0.005 0.000 1.048 80 K CA 0.970 57.258 56.287 0.001 0.000 0.987 80 K CB 0.543 33.045 32.500 0.003 0.000 0.800 80 K HN 0.713 nan 8.250 nan 0.000 0.486 81 E N -0.183 120.011 120.200 -0.011 0.000 2.413 81 E HA 0.638 4.782 4.350 -0.344 0.000 0.277 81 E C -1.294 175.272 176.600 -0.056 0.000 0.958 81 E CA -0.466 55.918 56.400 -0.027 0.000 0.779 81 E CB 0.964 30.651 29.700 -0.021 0.000 1.278 81 E HN 0.341 nan 8.360 nan 0.000 0.456 82 A N 2.059 124.823 122.820 -0.094 0.000 2.565 82 A HA 0.521 4.634 4.320 -0.344 0.000 0.237 82 A C -2.007 175.469 177.584 -0.181 0.000 1.053 82 A CA -0.350 51.575 52.037 -0.186 0.000 0.755 82 A CB -0.715 18.148 19.000 -0.229 0.000 0.980 82 A HN 0.487 nan 8.150 nan 0.000 0.506 83 P HA 0.165 nan 4.420 nan 0.000 0.269 83 P C -0.342 176.900 177.300 -0.096 0.000 1.215 83 P CA -0.425 62.594 63.100 -0.136 0.000 0.780 83 P CB 0.372 31.898 31.700 -0.289 0.000 0.898 84 K N 1.855 122.302 120.400 0.079 0.000 2.405 84 K HA 0.232 4.346 4.320 -0.344 0.000 0.276 84 K C 1.137 177.844 176.600 0.178 0.000 1.099 84 K CA 1.295 57.639 56.287 0.094 0.000 1.120 84 K CB -1.317 31.253 32.500 0.118 0.000 0.877 84 K HN 0.724 nan 8.250 nan 0.000 0.472 85 G N 2.116 110.960 108.800 0.073 0.000 2.232 85 G HA2 -0.212 3.542 3.960 -0.344 0.000 0.226 85 G HA3 -0.212 3.542 3.960 -0.344 0.000 0.226 85 G C 0.207 175.069 174.900 -0.063 0.000 0.996 85 G CA -0.072 45.084 45.100 0.092 0.000 0.626 85 G HN 0.989 nan 8.290 nan 0.000 0.509 86 A N -0.288 122.347 122.820 -0.309 0.000 2.340 86 A HA 0.713 4.827 4.320 -0.344 0.000 0.268 86 A C 0.821 178.074 177.584 -0.551 0.000 1.100 86 A CA 0.825 52.430 52.037 -0.720 0.000 0.803 86 A CB 0.279 18.570 19.000 -1.181 0.000 1.043 86 A HN 0.546 nan 8.150 nan 0.000 0.488 87 H N -0.106 118.804 119.070 -0.266 0.000 2.403 87 H HA 0.161 4.510 4.556 -0.344 0.000 0.298 87 H C -0.701 174.132 175.328 -0.826 0.000 1.059 87 H CA 1.786 57.564 56.048 -0.451 0.000 1.363 87 H CB 0.057 29.660 29.762 -0.265 0.000 1.410 87 H HN 0.675 nan 8.280 nan 0.000 0.528 88 Y N -0.765 119.509 120.300 -0.045 0.000 2.609 88 Y HA 0.352 4.696 4.550 -0.345 0.000 0.336 88 Y C -1.285 174.535 175.900 -0.133 0.000 1.129 88 Y CA -1.384 56.678 58.100 -0.063 0.000 1.040 88 Y CB 1.895 40.343 38.460 -0.020 0.000 1.310 88 Y HN -0.122 nan 8.280 nan 0.000 0.460 89 L N 1.226 122.485 121.223 0.059 0.000 2.365 89 L HA 0.903 5.036 4.340 -0.344 0.000 0.273 89 L C -1.001 175.879 176.870 0.017 0.000 1.000 89 L CA -0.155 54.668 54.840 -0.028 0.000 0.819 89 L CB 2.010 44.032 42.059 -0.062 0.000 1.284 89 L HN 0.576 nan 8.230 nan 0.000 0.418 90 S N 2.933 118.631 115.700 -0.004 0.000 2.570 90 S HA 0.500 4.763 4.470 -0.344 0.000 0.286 90 S C 0.243 174.840 174.600 -0.006 0.000 1.099 90 S CA -0.690 57.509 58.200 -0.001 0.000 0.913 90 S CB 2.080 65.277 63.200 -0.005 0.000 1.085 90 S HN 0.650 nan 8.310 nan 0.000 0.480 91 K N 1.009 121.408 120.400 -0.002 0.000 2.356 91 K HA 0.229 4.342 4.320 -0.344 0.000 0.195 91 K C 0.482 177.083 176.600 0.002 0.000 1.037 91 K CA 0.246 56.533 56.287 0.000 0.000 1.014 91 K CB 0.343 32.844 32.500 0.002 0.000 0.815 91 K HN 0.663 nan 8.250 nan 0.000 0.507 92 S N -1.656 114.045 115.700 0.001 0.000 2.615 92 S HA 0.221 4.484 4.470 -0.344 0.000 0.269 92 S C 0.267 174.868 174.600 0.003 0.000 1.161 92 S CA -0.940 57.262 58.200 0.004 0.000 0.817 92 S CB 0.700 63.902 63.200 0.005 0.000 1.131 92 S HN -0.060 nan 8.310 nan 0.000 0.467 93 L N 1.464 122.691 121.223 0.008 0.000 2.017 93 L HA 0.034 4.168 4.340 -0.344 0.000 0.208 93 L C 1.639 178.510 176.870 0.001 0.000 1.073 93 L CA 2.442 57.288 54.840 0.009 0.000 0.745 93 L CB -1.379 40.693 42.059 0.022 0.000 0.894 93 L HN 0.882 nan 8.230 nan 0.000 0.432 94 D N -0.391 120.011 120.400 0.003 0.000 2.106 94 D HA -0.233 4.201 4.640 -0.344 0.000 0.191 94 D C 1.783 178.076 176.300 -0.012 0.000 0.997 94 D CA 1.709 55.707 54.000 -0.003 0.000 0.834 94 D CB -0.249 40.551 40.800 0.001 0.000 0.956 94 D HN 0.396 nan 8.370 nan 0.000 0.448 95 D N -0.112 120.281 120.400 -0.011 0.000 2.123 95 D HA -0.136 4.298 4.640 -0.344 0.000 0.196 95 D C 2.097 178.378 176.300 -0.032 0.000 0.992 95 D CA 1.371 55.359 54.000 -0.018 0.000 0.833 95 D CB -0.443 40.350 40.800 -0.012 0.000 0.954 95 D HN 0.213 nan 8.370 nan 0.000 0.455 96 A N 0.645 123.448 122.820 -0.027 0.000 1.902 96 A HA -0.127 3.987 4.320 -0.344 0.000 0.217 96 A C 2.449 180.002 177.584 -0.051 0.000 1.181 96 A CA 0.924 52.938 52.037 -0.039 0.000 0.623 96 A CB -0.757 18.232 19.000 -0.019 0.000 0.818 96 A HN 0.214 nan 8.150 nan 0.000 0.443 97 L N -0.757 120.444 121.223 -0.036 0.000 1.989 97 L HA -0.243 3.891 4.340 -0.344 0.000 0.211 97 L C 3.154 179.995 176.870 -0.048 0.000 1.071 97 L CA 1.307 56.123 54.840 -0.039 0.000 0.749 97 L CB -0.821 41.222 42.059 -0.026 0.000 0.890 97 L HN 0.451 nan 8.230 nan 0.000 0.431 98 A N 0.226 123.020 122.820 -0.043 0.000 1.883 98 A HA -0.265 3.848 4.320 -0.344 0.000 0.217 98 A C 2.251 179.794 177.584 -0.068 0.000 1.186 98 A CA 2.002 54.011 52.037 -0.046 0.000 0.624 98 A CB -0.842 18.137 19.000 -0.036 0.000 0.822 98 A HN 0.351 nan 8.150 nan 0.000 0.444 99 L N -0.193 120.977 121.223 -0.089 0.000 1.990 99 L HA -0.209 3.925 4.340 -0.344 0.000 0.213 99 L C 2.379 179.151 176.870 -0.164 0.000 1.072 99 L CA 2.038 56.790 54.840 -0.146 0.000 0.755 99 L CB -0.489 41.458 42.059 -0.188 0.000 0.889 99 L HN 0.441 nan 8.230 nan 0.000 0.432 100 L N -0.589 120.550 121.223 -0.140 0.000 2.013 100 L HA -0.270 3.863 4.340 -0.344 0.000 0.212 100 L C 2.153 178.968 176.870 -0.091 0.000 1.073 100 L CA 1.650 56.418 54.840 -0.120 0.000 0.753 100 L CB -0.854 41.153 42.059 -0.086 0.000 0.890 100 L HN 0.369 nan 8.230 nan 0.000 0.432 101 D N -0.236 120.121 120.400 -0.072 0.000 2.310 101 D HA -0.069 4.365 4.640 -0.344 0.000 0.212 101 D C 1.330 177.598 176.300 -0.054 0.000 0.965 101 D CA 0.550 54.518 54.000 -0.054 0.000 0.879 101 D CB -0.154 40.620 40.800 -0.042 0.000 0.921 101 D HN 0.291 nan 8.370 nan 0.000 0.510 102 S N 0.962 116.619 115.700 -0.071 0.000 2.569 102 S HA 0.010 4.274 4.470 -0.344 0.000 0.274 102 S C -1.596 172.972 174.600 -0.053 0.000 1.353 102 S CA -0.941 57.221 58.200 -0.063 0.000 1.023 102 S CB 1.851 65.004 63.200 -0.078 0.000 0.876 102 S HN -0.206 nan 8.310 nan 0.000 0.540 103 P HA -0.002 nan 4.420 nan 0.000 0.213 103 P C 1.941 179.225 177.300 -0.026 0.000 1.170 103 P CA 2.359 65.444 63.100 -0.026 0.000 0.898 103 P CB -0.528 31.161 31.700 -0.017 0.000 0.787 104 E N 0.222 120.408 120.200 -0.023 0.000 2.086 104 E HA -0.219 3.924 4.350 -0.344 0.000 0.200 104 E C 2.058 178.644 176.600 -0.023 0.000 1.012 104 E CA 1.776 58.168 56.400 -0.012 0.000 0.812 104 E CB -1.648 nan 29.700 nan 0.000 0.743 104 E HN 0.171 nan 8.360 nan 0.000 0.453 105 L N -0.691 120.498 121.223 -0.057 0.000 2.084 105 L HA 0.001 4.135 4.340 -0.344 0.000 0.202 105 L C 3.354 180.192 176.870 -0.053 0.000 1.074 105 L CA 1.404 56.199 54.840 -0.074 0.000 0.757 105 L CB -0.896 41.069 42.059 -0.156 0.000 0.918 105 L HN 0.519 nan 8.230 nan 0.000 0.444 106 K N 0.953 121.321 120.400 -0.053 0.000 2.097 106 K HA -0.316 3.797 4.320 -0.344 0.000 0.214 106 K C 2.159 178.742 176.600 -0.028 0.000 1.052 106 K CA 2.498 58.761 56.287 -0.040 0.000 0.932 106 K CB -1.725 30.755 32.500 -0.034 0.000 0.716 106 K HN 0.597 nan 8.250 nan 0.000 0.455 107 S N -1.039 114.648 115.700 -0.023 0.000 2.496 107 S HA 0.129 4.392 4.470 -0.344 0.000 0.224 107 S C 2.208 176.799 174.600 -0.014 0.000 0.996 107 S CA 1.282 59.473 58.200 -0.015 0.000 0.927 107 S CB 0.148 63.341 63.200 -0.012 0.000 0.774 107 S HN 0.816 nan 8.310 nan 0.000 0.524 108 K N 0.747 121.136 120.400 -0.018 0.000 2.356 108 K HA 0.541 4.655 4.320 -0.344 0.000 0.195 108 K C 0.618 177.208 176.600 -0.018 0.000 1.037 108 K CA 0.727 57.004 56.287 -0.016 0.000 1.014 108 K CB -0.300 32.191 32.500 -0.014 0.000 0.815 108 K HN 0.378 nan 8.250 nan 0.000 0.507 109 V N 1.670 121.572 119.914 -0.020 0.000 2.483 109 V HA 0.234 4.147 4.120 -0.344 0.000 0.295 109 V C 0.336 176.423 176.094 -0.012 0.000 1.035 109 V CA -0.667 61.624 62.300 -0.016 0.000 0.896 109 V CB 1.672 33.482 31.823 -0.022 0.000 0.986 109 V HN 0.549 nan 8.190 nan 0.000 0.447 110 D N 3.595 123.992 120.400 -0.006 0.000 2.435 110 D HA 0.193 4.627 4.640 -0.344 0.000 0.257 110 D C 0.507 176.803 176.300 -0.007 0.000 1.290 110 D CA 0.931 54.929 54.000 -0.003 0.000 0.994 110 D CB 0.256 41.049 40.800 -0.012 0.000 1.014 110 D HN 0.467 nan 8.370 nan 0.000 0.378 111 M N 0.619 120.219 119.600 0.001 0.000 2.472 111 M HA 0.420 4.694 4.480 -0.344 0.000 0.331 111 M C -0.802 175.472 176.300 -0.043 0.000 1.170 111 M CA -1.028 54.241 55.300 -0.053 0.000 1.009 111 M CB 2.880 35.440 32.600 -0.067 0.000 1.672 111 M HN -0.225 nan 8.290 nan 0.000 0.453 112 V N 1.595 121.412 119.914 -0.162 0.000 2.394 112 V HA 0.358 4.272 4.120 -0.344 0.000 0.282 112 V C -1.307 174.642 176.094 -0.242 0.000 1.031 112 V CA -0.393 61.846 62.300 -0.101 0.000 0.881 112 V CB 0.770 32.541 31.823 -0.087 0.000 0.982 112 V HN 0.768 nan 8.190 nan 0.000 0.451 113 W N 4.656 125.958 121.300 0.004 0.000 2.656 113 W HA 0.654 5.089 4.660 -0.376 0.000 0.327 113 W C -0.564 176.003 176.519 0.079 0.000 1.041 113 W CA -0.655 56.711 57.345 0.035 0.000 1.229 113 W CB 1.593 31.040 29.460 -0.022 0.000 1.397 113 W HN 0.261 nan 8.180 nan 0.000 0.479 114 I N 4.869 125.665 120.570 0.376 0.000 2.312 114 I HA 0.107 4.070 4.170 -0.344 0.000 0.290 114 I C 0.735 177.081 176.117 0.383 0.000 1.008 114 I CA -0.642 60.836 61.300 0.297 0.000 1.226 114 I CB 0.927 39.108 38.000 0.301 0.000 1.371 114 I HN 0.466 nan 8.210 nan 0.000 0.468 115 V N 3.407 123.462 119.914 0.235 0.000 3.214 115 V HA 0.696 4.610 4.120 -0.344 0.000 0.330 115 V C 0.649 176.727 176.094 -0.026 0.000 1.403 115 V CA 0.264 62.721 62.300 0.261 0.000 1.143 115 V CB -0.359 31.681 31.823 0.362 0.000 1.098 115 V HN 1.037 nan 8.190 nan 0.000 0.463 116 G N -0.189 108.277 108.800 -0.557 0.000 2.728 116 G HA2 0.223 3.976 3.960 -0.344 0.000 0.294 116 G HA3 0.223 3.976 3.960 -0.344 0.000 0.294 116 G C 0.242 174.952 174.900 -0.317 0.000 1.342 116 G CA -0.167 44.353 45.100 -0.967 0.000 0.866 116 G HN 1.337 nan 8.290 nan 0.000 0.534 117 G N -1.903 106.790 108.800 -0.178 0.000 2.546 117 G HA2 0.529 4.283 3.960 -0.344 0.000 0.239 117 G HA3 0.529 4.283 3.960 -0.344 0.000 0.239 117 G C 1.537 176.416 174.900 -0.035 0.000 1.476 117 G CA 1.414 46.469 45.100 -0.076 0.000 1.064 117 G HN 1.456 nan 8.290 nan 0.000 0.561 118 T N 1.134 115.787 114.554 0.166 0.000 2.531 118 T HA -0.290 3.854 4.350 -0.344 0.000 0.261 118 T C 2.733 177.490 174.700 0.094 0.000 1.141 118 T CA 2.874 65.088 62.100 0.190 0.000 1.176 118 T CB -0.806 68.149 68.868 0.144 0.000 0.863 118 T HN 0.663 nan 8.240 nan 0.000 0.424 119 A N 0.544 123.393 122.820 0.049 0.000 1.940 119 A HA -0.073 4.041 4.320 -0.344 0.000 0.219 119 A C 2.614 180.209 177.584 0.018 0.000 1.176 119 A CA 1.732 53.786 52.037 0.027 0.000 0.631 119 A CB -0.965 18.050 19.000 0.024 0.000 0.814 119 A HN 0.401 nan 8.150 nan 0.000 0.446 120 V N -1.611 118.290 119.914 -0.020 0.000 2.307 120 V HA -0.247 3.667 4.120 -0.344 0.000 0.245 120 V C 2.347 178.449 176.094 0.014 0.000 1.045 120 V CA 1.812 64.085 62.300 -0.046 0.000 1.024 120 V CB -1.122 30.623 31.823 -0.129 0.000 0.651 120 V HN 0.608 nan 8.190 nan 0.000 0.449 121 Y N 0.879 121.220 120.300 0.069 0.000 2.128 121 Y HA -0.240 4.102 4.550 -0.346 0.000 0.284 121 Y C 2.564 178.446 175.900 -0.031 0.000 1.154 121 Y CA 1.852 59.983 58.100 0.053 0.000 1.149 121 Y CB -0.672 37.761 38.460 -0.045 0.000 0.976 121 Y HN 0.187 nan 8.280 nan 0.000 0.505 122 K N 0.074 120.521 120.400 0.079 0.000 2.009 122 K HA -0.224 3.890 4.320 -0.344 0.000 0.210 122 K C 2.322 178.951 176.600 0.049 0.000 1.049 122 K CA 1.496 57.781 56.287 -0.005 0.000 0.929 122 K CB -0.392 32.090 32.500 -0.029 0.000 0.714 122 K HN 0.231 nan 8.250 nan 0.000 0.440 123 A N 0.916 123.774 122.820 0.064 0.000 1.883 123 A HA -0.158 3.956 4.320 -0.344 0.000 0.217 123 A C 2.354 180.008 177.584 0.117 0.000 1.186 123 A CA 2.147 54.227 52.037 0.072 0.000 0.624 123 A CB -0.994 18.037 19.000 0.052 0.000 0.822 123 A HN 0.531 nan 8.150 nan 0.000 0.444 124 A N -0.731 122.192 122.820 0.170 0.000 1.930 124 A HA -0.081 4.033 4.320 -0.344 0.000 0.217 124 A C 2.232 180.059 177.584 0.405 0.000 1.175 124 A CA 1.707 53.901 52.037 0.262 0.000 0.627 124 A CB -0.528 18.662 19.000 0.316 0.000 0.815 124 A HN 0.544 nan 8.150 nan 0.000 0.443 125 M N -0.790 118.999 119.600 0.315 0.000 2.229 125 M HA -0.135 4.138 4.480 -0.344 0.000 0.264 125 M C 1.720 178.178 176.300 0.264 0.000 1.063 125 M CA 1.400 56.860 55.300 0.267 0.000 1.114 125 M CB -0.441 32.160 32.600 0.001 0.000 1.387 125 M HN 0.487 nan 8.290 nan 0.000 0.420 126 E N -0.020 120.282 120.200 0.171 0.000 2.285 126 E HA -0.018 4.126 4.350 -0.344 0.000 0.194 126 E C 0.206 176.877 176.600 0.118 0.000 0.997 126 E CA 0.301 56.775 56.400 0.123 0.000 0.845 126 E CB 0.196 29.941 29.700 0.075 0.000 0.782 126 E HN 0.173 nan 8.360 nan 0.000 0.491 127 K N 2.327 122.812 120.400 0.141 0.000 2.451 127 K HA 0.031 4.145 4.320 -0.344 0.000 0.280 127 K C -2.141 174.519 176.600 0.101 0.000 1.020 127 K CA -1.784 54.566 56.287 0.105 0.000 1.008 127 K CB 0.135 32.693 32.500 0.096 0.000 0.917 127 K HN -0.009 nan 8.250 nan 0.000 0.478 128 P HA 0.121 nan 4.420 nan 0.000 0.230 128 P C -0.458 176.859 177.300 0.027 0.000 1.791 128 P CA -0.138 62.983 63.100 0.036 0.000 1.020 128 P CB -0.437 31.277 31.700 0.023 0.000 1.977 129 I N -1.276 119.320 120.570 0.044 0.000 2.865 129 I HA 0.507 4.470 4.170 -0.344 0.000 0.302 129 I C -0.882 175.258 176.117 0.040 0.000 1.140 129 I CA -1.334 59.983 61.300 0.028 0.000 1.021 129 I CB 2.006 40.014 38.000 0.013 0.000 1.233 129 I HN -0.302 nan 8.210 nan 0.000 0.427 130 N N 3.865 122.575 118.700 0.016 0.000 2.359 130 N HA 0.155 4.689 4.740 -0.344 0.000 0.261 130 N C -1.244 174.316 175.510 0.083 0.000 1.267 130 N CA 0.696 53.760 53.050 0.024 0.000 0.864 130 N CB -0.125 38.368 38.487 0.009 0.000 1.063 130 N HN 0.725 nan 8.380 nan 0.000 0.474 131 H N 0.773 119.838 119.070 -0.009 0.000 3.026 131 H HA 0.383 4.730 4.556 -0.348 0.000 0.352 131 H C -0.960 174.451 175.328 0.138 0.000 1.090 131 H CA -0.867 55.235 56.048 0.090 0.000 1.268 131 H CB 1.092 30.966 29.762 0.186 0.000 1.816 131 H HN 0.375 nan 8.280 nan 0.000 0.518 132 R N 3.683 124.447 120.500 0.440 0.000 2.387 132 R HA 0.300 4.433 4.340 -0.344 0.000 0.314 132 R C -1.472 175.070 176.300 0.403 0.000 0.958 132 R CA -1.165 55.097 56.100 0.269 0.000 0.846 132 R CB 1.891 32.264 30.300 0.122 0.000 1.147 132 R HN 0.327 nan 8.270 nan 0.000 0.447 133 L N 4.083 125.447 121.223 0.235 0.000 2.319 133 L HA 0.483 4.617 4.340 -0.344 0.000 0.281 133 L C -1.561 175.373 176.870 0.107 0.000 1.005 133 L CA -0.230 54.771 54.840 0.268 0.000 0.828 133 L CB 0.849 42.975 42.059 0.113 0.000 1.227 133 L HN 0.404 nan 8.230 nan 0.000 0.415 134 F N 5.306 125.430 119.950 0.291 0.000 2.361 134 F HA 0.560 4.848 4.527 -0.398 0.000 0.364 134 F C -0.048 175.917 175.800 0.276 0.000 1.120 134 F CA -0.583 57.600 58.000 0.305 0.000 1.102 134 F CB 1.560 40.790 39.000 0.383 0.000 1.183 134 F HN 0.145 nan 8.300 nan 0.000 0.476 135 V N 2.526 122.653 119.914 0.354 0.000 2.448 135 V HA 0.437 4.350 4.120 -0.344 0.000 0.295 135 V C -0.142 176.105 176.094 0.256 0.000 1.025 135 V CA -0.765 61.658 62.300 0.205 0.000 0.859 135 V CB 1.858 33.748 31.823 0.112 0.000 0.988 135 V HN 0.686 nan 8.190 nan 0.000 0.431 136 T N 5.444 120.102 114.554 0.173 0.000 2.753 136 T HA 0.391 4.535 4.350 -0.344 0.000 0.297 136 T C 0.061 174.708 174.700 -0.088 0.000 0.981 136 T CA -0.578 61.532 62.100 0.016 0.000 0.956 136 T CB 0.346 69.178 68.868 -0.060 0.000 0.936 136 T HN 0.440 nan 8.240 nan 0.000 0.463 137 R N 3.547 124.004 120.500 -0.072 0.000 2.205 137 R HA 0.349 4.483 4.340 -0.344 0.000 0.342 137 R C -0.322 175.941 176.300 -0.061 0.000 1.058 137 R CA -0.350 55.718 56.100 -0.054 0.000 0.904 137 R CB 0.707 31.003 30.300 -0.006 0.000 1.089 137 R HN 0.619 nan 8.270 nan 0.000 0.471 138 I N 4.804 125.302 120.570 -0.120 0.000 2.301 138 I HA 0.065 4.029 4.170 -0.344 0.000 0.292 138 I C 1.107 177.270 176.117 0.077 0.000 1.046 138 I CA -0.253 61.001 61.300 -0.076 0.000 1.282 138 I CB 0.886 38.633 38.000 -0.421 0.000 1.409 138 I HN 0.390 nan 8.210 nan 0.000 0.484 139 L N 7.594 128.899 121.223 0.137 0.000 2.912 139 L HA 0.174 4.307 4.340 -0.344 0.000 0.246 139 L C 0.088 176.749 176.870 -0.348 0.000 1.371 139 L CA 0.279 55.093 54.840 -0.044 0.000 1.196 139 L CB -1.534 40.463 42.059 -0.104 0.000 1.596 139 L HN 0.636 nan 8.230 nan 0.000 0.429 140 H N -1.055 118.017 119.070 0.004 0.000 3.014 140 H HA 0.380 4.729 4.556 -0.345 0.000 0.337 140 H C -0.986 174.309 175.328 -0.055 0.000 1.320 140 H CA -0.825 55.175 56.048 -0.079 0.000 1.128 140 H CB 1.716 31.378 29.762 -0.168 0.000 1.862 140 H HN 0.102 nan 8.280 nan 0.000 0.536 141 E N 0.913 121.065 120.200 -0.080 0.000 2.195 141 E HA 0.488 4.632 4.350 -0.344 0.000 0.271 141 E C -1.267 175.209 176.600 -0.206 0.000 0.923 141 E CA -0.487 55.914 56.400 0.001 0.000 0.790 141 E CB 1.867 31.574 29.700 0.011 0.000 1.155 141 E HN 0.171 nan 8.360 nan 0.000 0.402 142 F N 0.783 120.834 119.950 0.168 0.000 2.578 142 F HA 0.174 4.494 4.527 -0.344 0.000 0.311 142 F C -0.085 175.778 175.800 0.106 0.000 1.094 142 F CA -1.230 56.859 58.000 0.149 0.000 0.923 142 F CB 1.584 40.714 39.000 0.215 0.000 1.230 142 F HN 0.358 nan 8.300 nan 0.000 0.450 143 E N 1.181 121.530 120.200 0.248 0.000 2.417 143 E HA 0.423 4.567 4.350 -0.344 0.000 0.261 143 E C -1.030 175.625 176.600 0.091 0.000 1.000 143 E CA -0.010 56.481 56.400 0.152 0.000 0.919 143 E CB 0.624 30.388 29.700 0.108 0.000 0.955 143 E HN 0.454 nan 8.360 nan 0.000 0.455 144 S N 2.573 118.293 115.700 0.033 0.000 2.570 144 S HA 0.230 4.493 4.470 -0.344 0.000 0.286 144 S C -0.635 173.859 174.600 -0.176 0.000 1.099 144 S CA -0.660 57.433 58.200 -0.178 0.000 0.913 144 S CB 1.511 64.456 63.200 -0.425 0.000 1.085 144 S HN 0.774 nan 8.310 nan 0.000 0.480 145 D N -0.773 119.489 120.400 -0.230 0.000 2.500 145 D HA 0.169 4.603 4.640 -0.344 0.000 0.217 145 D C -0.133 176.114 176.300 -0.089 0.000 1.159 145 D CA 0.080 54.052 54.000 -0.048 0.000 0.828 145 D CB 0.274 41.073 40.800 -0.002 0.000 1.039 145 D HN 0.371 nan 8.370 nan 0.000 0.512 146 T N 0.092 114.395 114.554 -0.419 0.000 2.886 146 T HA 0.599 4.742 4.350 -0.344 0.000 0.292 146 T C -1.160 173.232 174.700 -0.513 0.000 1.012 146 T CA -0.533 61.438 62.100 -0.215 0.000 0.982 146 T CB 1.406 70.216 68.868 -0.097 0.000 1.018 146 T HN -0.095 nan 8.240 nan 0.000 0.451 147 F N 0.941 120.957 119.950 0.109 0.000 2.603 147 F HA 0.648 4.968 4.527 -0.345 0.000 0.317 147 F C -0.343 175.562 175.800 0.174 0.000 1.066 147 F CA -1.649 56.435 58.000 0.140 0.000 0.941 147 F CB 1.070 40.130 39.000 0.100 0.000 1.291 147 F HN 0.488 nan 8.300 nan 0.000 0.472 148 F N 5.035 125.120 119.950 0.226 0.000 2.456 148 F HA 0.442 4.763 4.527 -0.343 0.000 0.358 148 F C -1.892 173.947 175.800 0.065 0.000 1.095 148 F CA -2.470 55.577 58.000 0.079 0.000 1.216 148 F CB 0.303 39.280 39.000 -0.038 0.000 1.125 148 F HN 0.187 nan 8.300 nan 0.000 0.549 149 P HA 0.002 nan 4.420 nan 0.000 0.271 149 P C -0.990 176.080 177.300 -0.384 0.000 1.233 149 P CA -0.157 62.705 63.100 -0.397 0.000 0.789 149 P CB 0.468 31.910 31.700 -0.429 0.000 0.951 150 E N 0.344 120.402 120.200 -0.238 0.000 2.344 150 E HA 0.185 4.328 4.350 -0.344 0.000 0.270 150 E C 0.143 176.572 176.600 -0.286 0.000 1.021 150 E CA -0.389 55.881 56.400 -0.217 0.000 0.887 150 E CB 0.497 30.091 29.700 -0.177 0.000 0.997 150 E HN 0.419 nan 8.360 nan 0.000 0.429 151 I N 1.358 121.721 120.570 -0.344 0.000 2.385 151 I HA 0.209 4.173 4.170 -0.344 0.000 0.294 151 I C -0.086 175.820 176.117 -0.352 0.000 0.988 151 I CA -0.666 60.403 61.300 -0.385 0.000 1.265 151 I CB 1.267 39.011 38.000 -0.427 0.000 1.388 151 I HN 0.270 nan 8.210 nan 0.000 0.480 152 D N 6.321 126.669 120.400 -0.086 0.000 2.383 152 D HA 0.009 4.442 4.640 -0.344 0.000 0.245 152 D C 0.577 177.013 176.300 0.228 0.000 1.263 152 D CA 0.092 54.119 54.000 0.046 0.000 0.936 152 D CB 0.295 41.167 40.800 0.119 0.000 1.053 152 D HN 0.540 nan 8.370 nan 0.000 0.507 153 Y N 2.626 122.989 120.300 0.106 0.000 2.483 153 Y HA -0.116 4.228 4.550 -0.344 0.000 0.291 153 Y C 2.046 178.024 175.900 0.129 0.000 1.143 153 Y CA 0.723 58.902 58.100 0.131 0.000 1.289 153 Y CB -0.163 38.359 38.460 0.103 0.000 0.983 153 Y HN 0.402 nan 8.280 nan 0.000 0.556 154 K N -0.667 119.880 120.400 0.245 0.000 2.243 154 K HA -0.072 4.042 4.320 -0.344 0.000 0.201 154 K C 1.145 177.815 176.600 0.118 0.000 1.051 154 K CA 1.124 57.501 56.287 0.151 0.000 0.970 154 K CB 0.146 32.707 32.500 0.101 0.000 0.755 154 K HN 0.152 nan 8.250 nan 0.000 0.465 155 D N -0.102 120.381 120.400 0.138 0.000 2.269 155 D HA 0.031 4.465 4.640 -0.344 0.000 0.220 155 D C -0.173 176.089 176.300 -0.062 0.000 0.962 155 D CA 0.685 54.694 54.000 0.015 0.000 0.884 155 D CB 0.185 40.987 40.800 0.004 0.000 1.023 155 D HN -0.048 nan 8.370 nan 0.000 0.484 156 F N 2.167 122.191 119.950 0.124 0.000 2.375 156 F HA 0.235 4.552 4.527 -0.350 0.000 0.362 156 F C 0.565 176.518 175.800 0.255 0.000 1.129 156 F CA -0.559 57.543 58.000 0.171 0.000 1.154 156 F CB 0.669 39.750 39.000 0.135 0.000 1.205 156 F HN -0.520 nan 8.300 nan 0.000 0.513 157 K N 4.247 124.804 120.400 0.262 0.000 2.227 157 K HA 0.293 4.406 4.320 -0.344 0.000 0.280 157 K C -0.555 176.103 176.600 0.097 0.000 1.041 157 K CA -0.959 55.427 56.287 0.165 0.000 0.905 157 K CB 1.595 34.131 32.500 0.060 0.000 1.068 157 K HN 0.479 nan 8.250 nan 0.000 0.470 158 L N 4.381 125.573 121.223 -0.051 0.000 2.462 158 L HA 0.117 4.251 4.340 -0.344 0.000 0.272 158 L C -0.472 176.248 176.870 -0.250 0.000 1.166 158 L CA 0.252 54.812 54.840 -0.467 0.000 0.880 158 L CB -0.055 41.700 42.059 -0.506 0.000 1.142 158 L HN 0.476 nan 8.230 nan 0.000 0.473 159 L N 4.415 125.492 121.223 -0.242 0.000 2.418 159 L HA 0.294 4.428 4.340 -0.344 0.000 0.265 159 L C 1.466 178.275 176.870 -0.102 0.000 1.143 159 L CA 0.057 54.833 54.840 -0.106 0.000 0.809 159 L CB 0.922 42.957 42.059 -0.041 0.000 1.124 159 L HN 0.821 nan 8.230 nan 0.000 0.456 160 T N -2.682 111.845 114.554 -0.045 0.000 3.060 160 T HA 0.113 4.257 4.350 -0.344 0.000 0.249 160 T C 0.271 174.972 174.700 0.001 0.000 1.079 160 T CA -0.050 62.028 62.100 -0.036 0.000 1.013 160 T CB 0.136 68.987 68.868 -0.029 0.000 0.975 160 T HN 0.710 nan 8.240 nan 0.000 0.518 161 E N -0.868 119.354 120.200 0.035 0.000 2.380 161 E HA 0.460 4.604 4.350 -0.344 0.000 0.281 161 E C -2.340 174.363 176.600 0.172 0.000 0.999 161 E CA -0.995 55.452 56.400 0.078 0.000 0.800 161 E CB 1.883 31.610 29.700 0.046 0.000 1.228 161 E HN 0.218 nan 8.360 nan 0.000 0.436 162 Y N 2.622 122.938 120.300 0.027 0.000 2.442 162 Y HA 0.352 4.919 4.550 0.029 0.000 0.330 162 Y C -2.491 173.454 175.900 0.075 0.000 1.100 162 Y CA -1.799 56.334 58.100 0.054 0.000 1.034 162 Y CB 2.021 40.525 38.460 0.074 0.000 1.285 162 Y HN 0.340 nan 8.280 nan 0.000 0.440 163 P HA 0.153 nan 4.420 nan 0.000 0.256 163 P C 0.614 177.911 177.300 -0.005 0.000 1.189 163 P CA 1.928 64.918 63.100 -0.185 0.000 0.808 163 P CB 0.159 31.661 31.700 -0.330 0.000 0.793 164 G N 1.903 110.746 108.800 0.070 0.000 2.141 164 G HA2 -0.177 3.576 3.960 -0.344 0.000 0.231 164 G HA3 -0.177 3.576 3.960 -0.344 0.000 0.231 164 G C -0.167 174.835 174.900 0.170 0.000 0.984 164 G CA -0.265 44.901 45.100 0.110 0.000 0.660 164 G HN 0.532 nan 8.290 nan 0.000 0.525 165 V N 2.987 123.031 119.914 0.216 0.000 2.350 165 V HA 0.498 4.411 4.120 -0.344 0.000 0.285 165 V C -1.414 174.766 176.094 0.145 0.000 1.014 165 V CA -1.538 60.875 62.300 0.188 0.000 0.831 165 V CB 1.735 33.752 31.823 0.323 0.000 1.000 165 V HN 0.249 nan 8.190 nan 0.000 0.433 166 P HA 0.167 nan 4.420 nan 0.000 0.267 166 P C 0.395 177.793 177.300 0.164 0.000 1.200 166 P CA -0.042 63.141 63.100 0.137 0.000 0.772 166 P CB 1.380 33.174 31.700 0.155 0.000 0.855 167 A N 2.584 125.465 122.820 0.101 0.000 1.924 167 A HA 0.027 4.141 4.320 -0.344 0.000 0.211 167 A C 0.676 178.283 177.584 0.038 0.000 1.198 167 A CA 0.590 52.670 52.037 0.072 0.000 0.657 167 A CB -0.559 18.466 19.000 0.043 0.000 0.852 167 A HN 0.504 nan 8.150 nan 0.000 0.454 168 D N -0.282 120.130 120.400 0.021 0.000 2.354 168 D HA 0.224 4.657 4.640 -0.344 0.000 0.238 168 D C 0.110 176.368 176.300 -0.070 0.000 1.250 168 D CA 0.047 54.034 54.000 -0.022 0.000 0.911 168 D CB 0.352 41.137 40.800 -0.025 0.000 1.163 168 D HN 0.257 nan 8.370 nan 0.000 0.456 169 I N 1.624 122.130 120.570 -0.106 0.000 2.496 169 I HA -0.043 3.921 4.170 -0.344 0.000 0.285 169 I C 0.667 176.628 176.117 -0.260 0.000 1.080 169 I CA -0.265 60.922 61.300 -0.187 0.000 1.404 169 I CB 0.360 38.274 38.000 -0.143 0.000 1.403 169 I HN -0.022 nan 8.210 nan 0.000 0.539 170 Q N 6.129 125.634 119.800 -0.491 0.000 2.205 170 Q HA 0.496 4.630 4.340 -0.344 0.000 0.249 170 Q C -0.659 174.938 176.000 -0.671 0.000 0.948 170 Q CA -0.438 54.977 55.803 -0.647 0.000 0.895 170 Q CB 2.384 30.442 28.738 -1.132 0.000 1.249 170 Q HN 0.570 nan 8.270 nan 0.000 0.458 171 E N 0.571 120.530 120.200 -0.402 0.000 2.356 171 E HA 0.469 4.613 4.350 -0.344 0.000 0.275 171 E C -1.668 174.904 176.600 -0.047 0.000 0.904 171 E CA -0.296 55.990 56.400 -0.191 0.000 0.757 171 E CB 1.987 31.632 29.700 -0.092 0.000 1.232 171 E HN 0.603 nan 8.360 nan 0.000 0.442 172 E N 3.378 123.607 120.200 0.048 0.000 2.422 172 E HA 0.113 4.256 4.350 -0.344 0.000 0.289 172 E C -1.292 175.348 176.600 0.066 0.000 0.985 172 E CA -0.398 56.057 56.400 0.092 0.000 0.812 172 E CB 0.832 30.653 29.700 0.201 0.000 1.226 172 E HN 0.615 nan 8.360 nan 0.000 0.419 173 D N 3.191 123.617 120.400 0.044 0.000 2.751 173 D HA -0.223 4.211 4.640 -0.344 0.000 0.233 173 D C 0.708 177.014 176.300 0.010 0.000 1.149 173 D CA 1.723 55.741 54.000 0.029 0.000 0.682 173 D CB -1.217 39.603 40.800 0.034 0.000 1.068 173 D HN 1.093 nan 8.370 nan 0.000 0.429 174 G N -0.854 107.949 108.800 0.005 0.000 2.168 174 G HA2 -0.314 3.439 3.960 -0.344 0.000 0.263 174 G HA3 -0.314 3.439 3.960 -0.344 0.000 0.263 174 G C 0.295 175.165 174.900 -0.051 0.000 0.977 174 G CA 0.497 45.591 45.100 -0.010 0.000 0.659 174 G HN 0.493 nan 8.290 nan 0.000 0.533 175 I N 0.440 120.972 120.570 -0.063 0.000 2.493 175 I HA 0.419 4.382 4.170 -0.344 0.000 0.298 175 I C 0.443 176.581 176.117 0.035 0.000 0.998 175 I CA -0.682 60.519 61.300 -0.166 0.000 1.137 175 I CB 1.571 39.491 38.000 -0.133 0.000 1.310 175 I HN 0.203 nan 8.210 nan 0.000 0.445 176 Q N 5.367 125.276 119.800 0.183 0.000 2.257 176 Q HA 0.644 4.777 4.340 -0.344 0.000 0.262 176 Q C -1.527 174.538 176.000 0.109 0.000 0.997 176 Q CA -0.649 55.190 55.803 0.059 0.000 0.873 176 Q CB 2.745 31.509 28.738 0.043 0.000 1.312 176 Q HN 0.566 nan 8.270 nan 0.000 0.450 177 Y N -1.916 118.301 120.300 -0.139 0.000 2.689 177 Y HA 0.652 4.992 4.550 -0.349 0.000 0.333 177 Y C -1.665 174.046 175.900 -0.315 0.000 1.208 177 Y CA -1.532 56.423 58.100 -0.241 0.000 1.055 177 Y CB 1.169 39.420 38.460 -0.349 0.000 1.304 177 Y HN 0.517 nan 8.280 nan 0.000 0.455 178 K N 0.639 120.934 120.400 -0.174 0.000 2.469 178 K HA 0.707 4.820 4.320 -0.344 0.000 0.254 178 K C -2.042 174.419 176.600 -0.231 0.000 0.939 178 K CA -0.682 55.462 56.287 -0.238 0.000 0.812 178 K CB 2.231 34.662 32.500 -0.115 0.000 1.301 178 K HN 0.446 nan 8.250 nan 0.000 0.433 179 F N 1.251 121.214 119.950 0.022 0.000 2.385 179 F HA 0.395 4.730 4.527 -0.321 0.000 0.336 179 F C 0.099 175.910 175.800 0.018 0.000 1.100 179 F CA -0.216 57.797 58.000 0.022 0.000 1.116 179 F CB 1.425 40.407 39.000 -0.029 0.000 1.166 179 F HN 0.511 nan 8.300 nan 0.000 0.511 180 E N 1.236 121.574 120.200 0.231 0.000 2.343 180 E HA 0.605 4.749 4.350 -0.344 0.000 0.278 180 E C -1.696 174.896 176.600 -0.014 0.000 0.910 180 E CA -0.938 55.478 56.400 0.027 0.000 0.757 180 E CB 3.022 32.710 29.700 -0.019 0.000 1.218 180 E HN 0.254 nan 8.360 nan 0.000 0.435 181 V N 2.415 122.182 119.914 -0.246 0.000 2.487 181 V HA 0.415 4.329 4.120 -0.344 0.000 0.298 181 V C -1.272 174.588 176.094 -0.390 0.000 1.028 181 V CA -0.845 61.205 62.300 -0.417 0.000 0.860 181 V CB 0.544 31.944 31.823 -0.705 0.000 0.991 181 V HN 0.570 nan 8.190 nan 0.000 0.427 182 Y N 2.527 122.734 120.300 -0.155 0.000 2.446 182 Y HA 0.710 5.055 4.550 -0.342 0.000 0.338 182 Y C 0.161 176.104 175.900 0.072 0.000 1.055 182 Y CA -0.618 57.499 58.100 0.030 0.000 1.101 182 Y CB 1.985 40.544 38.460 0.166 0.000 1.221 182 Y HN 0.628 nan 8.280 nan 0.000 0.460 183 Q N 2.765 122.708 119.800 0.239 0.000 2.305 183 Q HA 0.411 4.545 4.340 -0.344 0.000 0.271 183 Q C -1.661 174.301 176.000 -0.063 0.000 1.046 183 Q CA -1.072 54.785 55.803 0.091 0.000 0.798 183 Q CB 1.807 30.563 28.738 0.030 0.000 1.286 183 Q HN 0.681 nan 8.270 nan 0.000 0.435 184 K N 2.127 122.378 120.400 -0.250 0.000 2.358 184 K HA 0.501 4.615 4.320 -0.344 0.000 0.260 184 K C -1.427 175.057 176.600 -0.194 0.000 0.956 184 K CA -0.440 55.571 56.287 -0.460 0.000 0.834 184 K CB 1.692 33.546 32.500 -1.076 0.000 1.102 184 K HN 0.511 nan 8.250 nan 0.000 0.431 185 S N 3.099 118.717 115.700 -0.136 0.000 2.438 185 S HA 0.375 4.638 4.470 -0.344 0.000 0.316 185 S C -0.427 174.136 174.600 -0.062 0.000 1.084 185 S CA -0.753 57.407 58.200 -0.067 0.000 1.107 185 S CB 1.107 64.284 63.200 -0.037 0.000 0.981 185 S HN 0.424 nan 8.310 nan 0.000 0.466 186 V N 0.000 119.889 119.914 -0.042 0.000 2.409 186 V HA 0.000 3.914 4.120 -0.344 0.000 0.244 186 V CA 0.000 62.282 62.300 -0.029 0.000 1.235 186 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556