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 3n4j_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMLNIVLFEP EIPPNTGNII RLCANTGCQL HLIKPLGFTW DDKRLRRAGL DATA SEQUENCE DYHEFADIKH HHDYQAFLDS EKLDSTQPAR LFALTTKGTP AHSAVSYQAN DATA SEQUENCE DYLLFGPETR GLPAYILDAL PAQQKIRIPM QADSRSMNLS NAVSVVVYEA DATA SEQUENCE WRQLGYPGAL L 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.566 177.584 -0.030 0.000 1.274 0 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 0 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 1 M N 0.382 119.957 119.600 -0.042 0.000 2.077 1 M HA 0.206 4.686 4.480 0.000 0.000 0.261 1 M C -0.499 175.757 176.300 -0.073 0.000 1.070 1 M CA 2.006 57.280 55.300 -0.044 0.000 1.125 1 M CB -0.324 32.234 32.600 -0.069 0.000 1.339 1 M HN 0.641 nan 8.290 nan 0.000 0.409 2 L N 0.851 122.004 121.223 -0.117 0.000 2.434 2 L HA 0.412 4.753 4.340 0.000 0.000 0.260 2 L C -1.088 175.721 176.870 -0.102 0.000 0.983 2 L CA -0.852 53.915 54.840 -0.122 0.000 0.820 2 L CB 2.164 44.141 42.059 -0.137 0.000 1.361 2 L HN 0.116 nan 8.230 nan 0.000 0.410 3 N N 2.519 121.144 118.700 -0.125 0.000 2.417 3 N HA 0.506 5.246 4.740 0.000 0.000 0.274 3 N C -1.213 174.384 175.510 0.145 0.000 0.987 3 N CA -0.509 52.550 53.050 0.015 0.000 0.912 3 N CB 2.505 40.846 38.487 -0.243 0.000 1.177 3 N HN 0.259 nan 8.380 nan 0.000 0.490 4 I N 2.126 122.836 120.570 0.234 0.000 2.354 4 I HA 0.263 4.434 4.170 0.000 0.000 0.292 4 I C -0.128 176.170 176.117 0.302 0.000 0.989 4 I CA -0.787 60.673 61.300 0.267 0.000 1.188 4 I CB 1.635 39.733 38.000 0.162 0.000 1.342 4 I HN 0.145 nan 8.210 nan 0.000 0.457 5 V N 7.333 127.411 119.914 0.273 0.000 2.409 5 V HA 0.426 4.546 4.120 0.000 0.000 0.290 5 V C -0.203 176.004 176.094 0.188 0.000 1.017 5 V CA -0.663 61.701 62.300 0.107 0.000 0.841 5 V CB 1.426 33.087 31.823 -0.270 0.000 1.003 5 V HN 0.409 nan 8.190 nan 0.000 0.426 6 L N 5.177 126.498 121.223 0.163 0.000 2.257 6 L HA 0.511 4.851 4.340 0.000 0.000 0.290 6 L C -0.546 176.413 176.870 0.149 0.000 1.044 6 L CA -0.308 54.641 54.840 0.182 0.000 0.810 6 L CB 1.150 43.289 42.059 0.134 0.000 1.193 6 L HN 0.567 nan 8.230 nan 0.000 0.425 7 F N 4.023 123.988 119.950 0.025 0.000 2.404 7 F HA 0.187 4.714 4.527 -0.000 0.000 0.358 7 F C 0.869 176.677 175.800 0.012 0.000 1.120 7 F CA -0.419 57.575 58.000 -0.010 0.000 1.144 7 F CB 0.150 39.106 39.000 -0.073 0.000 1.133 7 F HN 0.626 nan 8.300 nan 0.000 0.495 8 E N 4.480 124.393 120.200 -0.479 0.000 2.228 8 E HA -0.197 4.153 4.350 0.000 0.000 0.213 8 E C -2.347 174.194 176.600 -0.098 0.000 1.282 8 E CA -0.123 56.055 56.400 -0.371 0.000 0.707 8 E CB -1.469 27.904 29.700 -0.544 0.000 1.150 8 E HN 0.334 nan 8.360 nan 0.000 0.362 9 P HA -0.058 nan 4.420 nan 0.000 0.268 9 P C 0.067 177.495 177.300 0.213 0.000 1.205 9 P CA 0.571 63.759 63.100 0.146 0.000 0.771 9 P CB 0.789 32.633 31.700 0.239 0.000 0.858 10 E N 1.045 121.399 120.200 0.257 0.000 2.364 10 E HA 0.137 4.487 4.350 0.000 0.000 0.203 10 E C 0.204 177.018 176.600 0.357 0.000 0.888 10 E CA 0.208 56.763 56.400 0.258 0.000 0.989 10 E CB 0.300 30.081 29.700 0.136 0.000 0.985 10 E HN 0.356 nan 8.360 nan 0.000 0.499 11 I N 3.027 123.719 120.570 0.202 0.000 2.330 11 I HA 0.131 4.301 4.170 0.000 0.000 0.289 11 I C -1.831 174.106 176.117 -0.300 0.000 1.001 11 I CA -2.579 58.724 61.300 0.004 0.000 1.193 11 I CB 0.909 38.904 38.000 -0.007 0.000 1.345 11 I HN -0.159 nan 8.210 nan 0.000 0.461 12 P HA -0.058 nan 4.420 nan 0.000 0.215 12 P C -1.345 175.626 177.300 -0.549 0.000 1.153 12 P CA 1.719 64.186 63.100 -1.056 0.000 0.853 12 P CB -0.905 30.363 31.700 -0.721 0.000 0.788 13 P HA -0.110 nan 4.420 nan 0.000 0.220 13 P C 1.373 178.580 177.300 -0.156 0.000 1.148 13 P CA 1.226 64.207 63.100 -0.197 0.000 0.803 13 P CB -0.522 31.097 31.700 -0.135 0.000 0.782 14 N N -0.739 117.874 118.700 -0.146 0.000 2.120 14 N HA -0.087 4.654 4.740 0.000 0.000 0.188 14 N C 1.720 177.186 175.510 -0.073 0.000 1.024 14 N CA 1.508 54.504 53.050 -0.089 0.000 0.852 14 N CB -1.209 37.245 38.487 -0.054 0.000 1.003 14 N HN 0.129 nan 8.380 nan 0.000 0.424 15 T N 0.052 114.555 114.554 -0.085 0.000 2.821 15 T HA -0.034 4.316 4.350 0.000 0.000 0.267 15 T C 1.894 176.597 174.700 0.004 0.000 1.046 15 T CA 1.279 63.391 62.100 0.020 0.000 1.139 15 T CB -0.625 68.360 68.868 0.195 0.000 0.871 15 T HN 0.382 nan 8.240 nan 0.000 0.454 16 G N 2.168 110.917 108.800 -0.085 0.000 2.440 16 G HA2 -0.279 3.682 3.960 0.000 0.000 0.218 16 G HA3 -0.279 3.682 3.960 0.000 0.000 0.218 16 G C 1.663 176.537 174.900 -0.042 0.000 1.154 16 G CA 0.755 45.812 45.100 -0.072 0.000 0.767 16 G HN 0.394 nan 8.290 nan 0.000 0.552 17 N N 0.553 119.222 118.700 -0.053 0.000 2.188 17 N HA -0.020 4.720 4.740 0.000 0.000 0.184 17 N C 2.203 177.699 175.510 -0.023 0.000 1.018 17 N CA 0.694 53.721 53.050 -0.038 0.000 0.858 17 N CB -0.189 38.270 38.487 -0.046 0.000 0.989 17 N HN 0.373 nan 8.380 nan 0.000 0.426 18 I N 0.700 121.255 120.570 -0.026 0.000 2.439 18 I HA -0.143 4.027 4.170 0.000 0.000 0.251 18 I C 1.917 178.036 176.117 0.002 0.000 1.139 18 I CA 0.527 61.810 61.300 -0.028 0.000 1.438 18 I CB -0.093 37.877 38.000 -0.049 0.000 1.085 18 I HN 0.018 nan 8.210 nan 0.000 0.427 19 I N 0.560 121.152 120.570 0.036 0.000 2.163 19 I HA -0.327 3.843 4.170 0.000 0.000 0.243 19 I C 2.770 178.904 176.117 0.029 0.000 1.085 19 I CA 1.284 62.622 61.300 0.063 0.000 1.347 19 I CB -0.359 37.712 38.000 0.120 0.000 1.044 19 I HN 0.202 nan 8.210 nan 0.000 0.408 20 R N 1.506 122.015 120.500 0.015 0.000 2.081 20 R HA -0.198 4.142 4.340 0.000 0.000 0.235 20 R C 2.151 178.459 176.300 0.013 0.000 1.131 20 R CA 1.663 57.768 56.100 0.008 0.000 0.960 20 R CB -1.023 29.279 30.300 0.003 0.000 0.856 20 R HN 0.296 nan 8.270 nan 0.000 0.436 21 L N 0.033 121.263 121.223 0.012 0.000 1.990 21 L HA -0.229 4.111 4.340 0.000 0.000 0.213 21 L C 2.121 178.963 176.870 -0.046 0.000 1.072 21 L CA 2.137 56.988 54.840 0.018 0.000 0.755 21 L CB -0.972 41.096 42.059 0.015 0.000 0.889 21 L HN 0.347 nan 8.230 nan 0.000 0.432 22 C N -0.417 118.850 119.300 -0.055 0.000 2.425 22 C HA -0.058 4.402 4.460 0.000 0.000 0.277 22 C C 3.019 177.954 174.990 -0.091 0.000 1.280 22 C CA 0.558 59.519 59.018 -0.094 0.000 1.744 22 C CB -1.642 26.067 27.740 -0.051 0.000 1.989 22 C HN 0.752 nan 8.230 nan 0.000 0.491 23 A N 1.208 124.006 122.820 -0.037 0.000 1.902 23 A HA -0.177 4.143 4.320 0.000 0.000 0.217 23 A C 1.850 179.430 177.584 -0.008 0.000 1.181 23 A CA 1.913 53.945 52.037 -0.008 0.000 0.623 23 A CB -0.542 18.462 19.000 0.007 0.000 0.818 23 A HN 0.631 nan 8.150 nan 0.000 0.443 24 N N -0.475 118.219 118.700 -0.010 0.000 2.396 24 N HA -0.079 4.661 4.740 0.000 0.000 0.180 24 N C 1.607 177.081 175.510 -0.060 0.000 1.028 24 N CA 1.831 54.895 53.050 0.024 0.000 0.893 24 N CB -0.290 38.249 38.487 0.086 0.000 0.967 24 N HN 0.709 nan 8.380 nan 0.000 0.440 25 T N -4.531 109.858 114.554 -0.275 0.000 3.023 25 T HA 0.328 4.678 4.350 0.000 0.000 0.253 25 T C 1.193 175.434 174.700 -0.764 0.000 1.038 25 T CA 0.360 61.975 62.100 -0.807 0.000 0.962 25 T CB 0.419 68.665 68.868 -1.035 0.000 1.018 25 T HN 0.175 nan 8.240 nan 0.000 0.521 26 G N 0.801 109.386 108.800 -0.359 0.000 2.160 26 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 26 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 26 G C 0.129 174.883 174.900 -0.242 0.000 1.022 26 G CA -0.213 44.744 45.100 -0.238 0.000 0.741 26 G HN 0.732 nan 8.290 nan 0.000 0.508 27 C N -0.260 118.889 119.300 -0.252 0.000 2.364 27 C HA 0.711 5.171 4.460 0.000 0.000 0.356 27 C C 0.685 175.620 174.990 -0.092 0.000 1.201 27 C CA -0.587 58.321 59.018 -0.184 0.000 2.227 27 C CB 1.551 29.171 27.740 -0.200 0.000 2.387 27 C HN 0.711 nan 8.230 nan 0.000 0.546 28 Q N 1.634 121.406 119.800 -0.046 0.000 2.296 28 Q HA 0.581 4.921 4.340 0.000 0.000 0.257 28 Q C -0.978 175.027 176.000 0.009 0.000 0.942 28 Q CA -0.132 55.651 55.803 -0.034 0.000 0.939 28 Q CB 0.815 29.547 28.738 -0.010 0.000 1.198 28 Q HN 0.625 nan 8.270 nan 0.000 0.429 29 L N 5.026 126.218 121.223 -0.052 0.000 2.312 29 L HA 0.456 4.796 4.340 0.000 0.000 0.281 29 L C -1.153 175.639 176.870 -0.130 0.000 1.070 29 L CA 0.110 54.950 54.840 -0.001 0.000 0.805 29 L CB 0.910 42.970 42.059 0.001 0.000 1.174 29 L HN 0.758 nan 8.230 nan 0.000 0.434 30 H N 6.085 125.180 119.070 0.040 0.000 2.600 30 H HA 0.474 5.030 4.556 -0.000 0.000 0.357 30 H C -1.188 174.128 175.328 -0.019 0.000 1.106 30 H CA -0.710 55.372 56.048 0.057 0.000 1.193 30 H CB 1.909 31.823 29.762 0.253 0.000 1.594 30 H HN 0.488 nan 8.280 nan 0.000 0.526 31 L N 4.640 125.848 121.223 -0.026 0.000 2.325 31 L HA 0.456 4.796 4.340 0.000 0.000 0.281 31 L C -0.206 176.671 176.870 0.011 0.000 1.004 31 L CA -0.601 54.196 54.840 -0.071 0.000 0.823 31 L CB 1.927 43.827 42.059 -0.265 0.000 1.236 31 L HN 0.413 nan 8.230 nan 0.000 0.415 32 I N 3.429 124.012 120.570 0.022 0.000 2.312 32 I HA 0.286 4.456 4.170 0.000 0.000 0.290 32 I C 0.221 176.264 176.117 -0.125 0.000 1.008 32 I CA -0.597 60.722 61.300 0.032 0.000 1.226 32 I CB 1.319 39.377 38.000 0.096 0.000 1.371 32 I HN 0.551 nan 8.210 nan 0.000 0.468 33 K N 7.066 127.418 120.400 -0.081 0.000 2.180 33 K HA 0.313 4.633 4.320 0.000 0.000 0.251 33 K C -2.266 174.233 176.600 -0.168 0.000 1.014 33 K CA -1.312 54.897 56.287 -0.130 0.000 0.913 33 K CB 0.298 32.765 32.500 -0.054 0.000 1.008 33 K HN 0.325 nan 8.250 nan 0.000 0.490 34 P HA 0.111 nan 4.420 nan 0.000 0.280 34 P C -0.597 176.570 177.300 -0.222 0.000 1.244 34 P CA -0.079 62.926 63.100 -0.159 0.000 0.784 34 P CB 0.565 32.199 31.700 -0.110 0.000 0.913 35 L N 1.821 122.878 121.223 -0.276 0.000 2.436 35 L HA 0.315 4.655 4.340 0.000 0.000 0.265 35 L C 1.977 178.639 176.870 -0.346 0.000 1.168 35 L CA -0.210 54.373 54.840 -0.428 0.000 0.815 35 L CB 0.091 41.711 42.059 -0.732 0.000 1.109 35 L HN 0.499 nan 8.230 nan 0.000 0.462 36 G N 1.394 110.022 108.800 -0.286 0.000 3.088 36 G HA2 0.218 4.178 3.960 0.000 0.000 0.212 36 G HA3 0.218 4.178 3.960 0.000 0.000 0.212 36 G C -0.089 174.868 174.900 0.095 0.000 1.173 36 G CA 0.042 45.123 45.100 -0.033 0.000 0.779 36 G HN 0.504 nan 8.290 nan 0.000 0.540 37 F N -2.075 117.904 119.950 0.049 0.000 2.645 37 F HA 0.678 5.205 4.527 0.000 0.000 0.310 37 F C -0.216 175.637 175.800 0.087 0.000 1.102 37 F CA -1.632 56.402 58.000 0.055 0.000 0.952 37 F CB 0.908 39.940 39.000 0.053 0.000 1.326 37 F HN -0.086 nan 8.300 nan 0.000 0.456 38 T N 1.467 116.171 114.554 0.251 0.000 2.907 38 T HA 0.139 4.489 4.350 0.000 0.000 0.298 38 T C -0.926 173.946 174.700 0.286 0.000 1.017 38 T CA -0.286 61.915 62.100 0.169 0.000 1.118 38 T CB 0.571 69.498 68.868 0.098 0.000 0.948 38 T HN 0.738 nan 8.240 nan 0.000 0.531 39 W N 4.927 126.231 121.300 0.006 0.000 2.335 39 W HA 0.500 5.160 4.660 -0.000 0.000 0.307 39 W C -1.148 175.358 176.519 -0.021 0.000 1.117 39 W CA -0.653 56.699 57.345 0.012 0.000 1.228 39 W CB 0.848 30.280 29.460 -0.048 0.000 1.240 39 W HN 0.904 nan 8.180 nan 0.000 0.468 40 D N 4.005 124.098 120.400 -0.510 0.000 2.931 40 D HA 0.001 4.641 4.640 0.000 0.000 0.215 40 D C 1.007 176.983 176.300 -0.541 0.000 1.297 40 D CA -0.281 53.498 54.000 -0.369 0.000 0.892 40 D CB 1.455 42.157 40.800 -0.162 0.000 1.642 40 D HN 0.443 nan 8.370 nan 0.000 0.560 41 D N 3.366 123.527 120.400 -0.397 0.000 2.182 41 D HA -0.238 4.402 4.640 0.000 0.000 0.201 41 D C 1.009 177.157 176.300 -0.253 0.000 0.986 41 D CA 1.180 54.970 54.000 -0.349 0.000 0.847 41 D CB 0.162 41.044 40.800 0.136 0.000 0.942 41 D HN 0.435 nan 8.370 nan 0.000 0.467 42 K N 0.237 120.547 120.400 -0.151 0.000 2.097 42 K HA 0.000 4.320 4.320 0.000 0.000 0.205 42 K C 2.590 179.087 176.600 -0.171 0.000 1.050 42 K CA 0.650 56.873 56.287 -0.108 0.000 0.938 42 K CB 0.019 32.489 32.500 -0.051 0.000 0.718 42 K HN 0.118 nan 8.250 nan 0.000 0.442 43 R N 0.836 121.201 120.500 -0.225 0.000 2.075 43 R HA -0.031 4.309 4.340 0.000 0.000 0.232 43 R C 2.357 178.472 176.300 -0.308 0.000 1.126 43 R CA 0.984 56.947 56.100 -0.229 0.000 0.963 43 R CB -0.395 29.778 30.300 -0.212 0.000 0.858 43 R HN 0.130 nan 8.270 nan 0.000 0.435 44 L N 0.355 121.283 121.223 -0.492 0.000 2.046 44 L HA -0.166 4.174 4.340 0.000 0.000 0.208 44 L C 2.628 179.280 176.870 -0.363 0.000 1.077 44 L CA 1.166 55.648 54.840 -0.596 0.000 0.747 44 L CB -0.383 40.921 42.059 -1.258 0.000 0.896 44 L HN 0.103 nan 8.230 nan 0.000 0.432 45 R N 0.008 120.328 120.500 -0.299 0.000 2.081 45 R HA -0.163 4.177 4.340 0.000 0.000 0.235 45 R C 2.283 178.496 176.300 -0.145 0.000 1.131 45 R CA 1.256 57.242 56.100 -0.190 0.000 0.960 45 R CB -0.658 29.519 30.300 -0.205 0.000 0.856 45 R HN 0.348 nan 8.270 nan 0.000 0.436 46 R N 0.545 120.959 120.500 -0.144 0.000 2.120 46 R HA -0.041 4.299 4.340 0.000 0.000 0.234 46 R C 1.878 178.114 176.300 -0.107 0.000 1.123 46 R CA 1.318 57.352 56.100 -0.109 0.000 0.975 46 R CB -0.130 30.108 30.300 -0.102 0.000 0.866 46 R HN 0.196 nan 8.270 nan 0.000 0.446 47 A N -0.619 122.119 122.820 -0.136 0.000 2.168 47 A HA 0.125 4.445 4.320 0.000 0.000 0.215 47 A C 1.416 178.942 177.584 -0.096 0.000 1.152 47 A CA 1.076 53.039 52.037 -0.124 0.000 0.716 47 A CB -0.173 18.730 19.000 -0.161 0.000 0.794 47 A HN 0.574 nan 8.150 nan 0.000 0.465 48 G N -2.055 106.691 108.800 -0.089 0.000 2.168 48 G HA2 -0.149 3.811 3.960 0.000 0.000 0.197 48 G HA3 -0.149 3.811 3.960 0.000 0.000 0.197 48 G C -0.011 174.854 174.900 -0.058 0.000 0.997 48 G CA 0.006 45.066 45.100 -0.066 0.000 0.658 48 G HN 0.373 nan 8.290 nan 0.000 0.513 49 L N 1.340 122.528 121.223 -0.057 0.000 2.350 49 L HA 0.517 4.857 4.340 0.000 0.000 0.275 49 L C -0.019 176.833 176.870 -0.030 0.000 1.099 49 L CA -0.940 53.895 54.840 -0.009 0.000 0.808 49 L CB 0.826 42.943 42.059 0.095 0.000 1.149 49 L HN -0.009 nan 8.230 nan 0.000 0.442 50 D N 0.511 120.821 120.400 -0.150 0.000 2.283 50 D HA 0.091 4.731 4.640 0.000 0.000 0.248 50 D C 0.661 176.637 176.300 -0.539 0.000 1.072 50 D CA -0.248 53.590 54.000 -0.270 0.000 0.929 50 D CB 1.086 41.785 40.800 -0.168 0.000 1.182 50 D HN 0.305 nan 8.370 nan 0.000 0.433 51 Y N 0.736 120.780 120.300 -0.428 0.000 2.151 51 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 51 Y C 2.495 177.904 175.900 -0.819 0.000 1.166 51 Y CA 1.635 59.215 58.100 -0.868 0.000 1.163 51 Y CB -0.586 37.662 38.460 -0.352 0.000 0.974 51 Y HN 0.597 nan 8.280 nan 0.000 0.511 52 H N -0.541 118.395 119.070 -0.224 0.000 2.491 52 H HA -0.059 4.497 4.556 -0.000 0.000 0.290 52 H C 1.182 176.420 175.328 -0.150 0.000 1.050 52 H CA 1.466 57.422 56.048 -0.153 0.000 1.309 52 H CB -0.364 29.357 29.762 -0.067 0.000 1.392 52 H HN 0.489 nan 8.280 nan 0.000 0.554 53 E N 0.674 120.460 120.200 -0.691 0.000 2.208 53 E HA -0.057 4.293 4.350 0.000 0.000 0.193 53 E C 1.187 177.760 176.600 -0.044 0.000 0.988 53 E CA 1.210 57.413 56.400 -0.327 0.000 0.828 53 E CB -0.067 29.458 29.700 -0.291 0.000 0.763 53 E HN 0.688 nan 8.360 nan 0.000 0.478 54 F N -1.913 118.036 119.950 -0.002 0.000 2.727 54 F HA 0.544 5.071 4.527 -0.000 0.000 0.302 54 F C 1.950 177.867 175.800 0.195 0.000 1.107 54 F CA -0.053 58.021 58.000 0.124 0.000 1.277 54 F CB -0.176 38.907 39.000 0.137 0.000 1.079 54 F HN -0.140 nan 8.300 nan 0.000 0.594 55 A N 1.568 124.372 122.820 -0.026 0.000 2.019 55 A HA -0.168 4.152 4.320 0.000 0.000 0.219 55 A C 1.759 179.433 177.584 0.150 0.000 1.164 55 A CA 1.851 53.948 52.037 0.100 0.000 0.644 55 A CB -0.957 18.032 19.000 -0.018 0.000 0.805 55 A HN 0.598 nan 8.150 nan 0.000 0.449 56 D N -0.765 119.696 120.400 0.101 0.000 2.349 56 D HA 0.106 4.746 4.640 0.000 0.000 0.214 56 D C 0.490 176.801 176.300 0.018 0.000 1.063 56 D CA -0.265 53.768 54.000 0.056 0.000 0.847 56 D CB -0.349 40.468 40.800 0.028 0.000 0.933 56 D HN 0.446 nan 8.370 nan 0.000 0.513 57 I N 1.293 121.894 120.570 0.051 0.000 2.710 57 I HA -0.060 4.110 4.170 0.000 0.000 0.286 57 I C 0.763 176.723 176.117 -0.261 0.000 1.181 57 I CA 0.361 61.586 61.300 -0.125 0.000 1.430 57 I CB 0.496 38.430 38.000 -0.111 0.000 1.367 57 I HN -0.342 nan 8.210 nan 0.000 0.577 58 K N 5.946 126.107 120.400 -0.398 0.000 2.248 58 K HA 0.347 4.667 4.320 0.000 0.000 0.281 58 K C -0.691 175.530 176.600 -0.632 0.000 1.054 58 K CA -0.565 55.478 56.287 -0.407 0.000 0.903 58 K CB 0.701 32.991 32.500 -0.349 0.000 1.077 58 K HN 0.481 nan 8.250 nan 0.000 0.474 59 H N 2.688 121.499 119.070 -0.431 0.000 2.459 59 H HA 0.289 4.845 4.556 0.000 0.000 0.332 59 H C -0.348 174.700 175.328 -0.467 0.000 1.094 59 H CA -0.432 55.381 56.048 -0.392 0.000 1.224 59 H CB 1.234 30.824 29.762 -0.286 0.000 1.449 59 H HN 0.502 nan 8.280 nan 0.000 0.484 60 H N 1.629 120.775 119.070 0.127 0.000 2.600 60 H HA 0.032 4.588 4.556 -0.000 0.000 0.357 60 H C 0.762 176.140 175.328 0.083 0.000 1.106 60 H CA -0.491 55.630 56.048 0.120 0.000 1.193 60 H CB 1.774 31.628 29.762 0.152 0.000 1.594 60 H HN 0.864 nan 8.280 nan 0.000 0.526 61 H N 0.400 119.576 119.070 0.178 0.000 2.502 61 H HA 0.021 4.577 4.556 0.000 0.000 0.283 61 H C -0.291 175.098 175.328 0.101 0.000 1.015 61 H CA 0.874 56.977 56.048 0.092 0.000 1.298 61 H CB 0.537 30.336 29.762 0.061 0.000 1.411 61 H HN 0.608 nan 8.280 nan 0.000 0.556 62 D N -2.614 117.650 120.400 -0.226 0.000 2.692 62 D HA -0.049 4.591 4.640 0.000 0.000 0.303 62 D C 0.415 176.778 176.300 0.105 0.000 1.278 62 D CA -0.941 53.044 54.000 -0.024 0.000 0.852 62 D CB -0.174 40.626 40.800 -0.001 0.000 1.375 62 D HN -0.031 nan 8.370 nan 0.000 0.453 63 Y N 0.164 120.564 120.300 0.167 0.000 2.181 63 Y HA -0.140 4.410 4.550 0.000 0.000 0.288 63 Y C 2.403 178.379 175.900 0.127 0.000 1.146 63 Y CA 2.633 60.870 58.100 0.229 0.000 1.164 63 Y CB -0.129 38.521 38.460 0.317 0.000 0.982 63 Y HN 0.468 nan 8.280 nan 0.000 0.515 64 Q N 0.379 120.204 119.800 0.043 0.000 2.124 64 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 64 Q C 2.277 178.161 176.000 -0.193 0.000 0.977 64 Q CA 1.851 57.585 55.803 -0.115 0.000 0.850 64 Q CB -0.614 28.110 28.738 -0.023 0.000 0.901 64 Q HN 0.527 nan 8.270 nan 0.000 0.429 65 A N -0.300 122.399 122.820 -0.201 0.000 1.902 65 A HA -0.148 4.172 4.320 0.000 0.000 0.217 65 A C 1.945 179.419 177.584 -0.184 0.000 1.181 65 A CA 1.357 53.291 52.037 -0.172 0.000 0.623 65 A CB -1.026 17.792 19.000 -0.303 0.000 0.818 65 A HN 0.596 nan 8.150 nan 0.000 0.443 66 F N 0.953 120.630 119.950 -0.455 0.000 2.069 66 F HA -0.202 4.325 4.527 0.000 0.000 0.298 66 F C 1.844 177.283 175.800 -0.602 0.000 1.113 66 F CA 1.942 59.429 58.000 -0.855 0.000 1.214 66 F CB -0.530 38.038 39.000 -0.719 0.000 0.978 66 F HN 0.150 nan 8.300 nan 0.000 0.474 67 L N 0.084 120.745 121.223 -0.937 0.000 2.042 67 L HA -0.236 4.104 4.340 0.000 0.000 0.210 67 L C 2.258 178.767 176.870 -0.603 0.000 1.076 67 L CA 1.639 55.923 54.840 -0.927 0.000 0.749 67 L CB -0.955 40.713 42.059 -0.651 0.000 0.893 67 L HN 0.125 nan 8.230 nan 0.000 0.432 68 D N -0.796 119.371 120.400 -0.388 0.000 2.117 68 D HA -0.168 4.472 4.640 0.000 0.000 0.198 68 D C 2.373 178.556 176.300 -0.196 0.000 0.982 68 D CA 1.482 55.342 54.000 -0.232 0.000 0.828 68 D CB -0.144 40.579 40.800 -0.128 0.000 0.967 68 D HN 0.134 nan 8.370 nan 0.000 0.464 69 S N 0.215 115.802 115.700 -0.187 0.000 2.374 69 S HA -0.171 4.299 4.470 0.000 0.000 0.227 69 S C 1.364 175.898 174.600 -0.110 0.000 1.037 69 S CA 1.126 59.290 58.200 -0.059 0.000 1.024 69 S CB -0.008 63.257 63.200 0.109 0.000 0.861 69 S HN 0.095 nan 8.310 nan 0.000 0.456 70 E N 0.700 120.705 120.200 -0.324 0.000 2.463 70 E HA 0.136 4.486 4.350 0.000 0.000 0.193 70 E C -0.061 176.375 176.600 -0.274 0.000 1.041 70 E CA 0.018 56.239 56.400 -0.297 0.000 0.879 70 E CB 0.196 29.522 29.700 -0.624 0.000 0.997 70 E HN 0.397 nan 8.360 nan 0.000 0.478 71 K N 0.273 120.522 120.400 -0.251 0.000 3.096 71 K HA -0.195 4.125 4.320 0.000 0.000 0.266 71 K C -0.116 176.347 176.600 -0.229 0.000 1.043 71 K CA 0.489 56.663 56.287 -0.188 0.000 0.758 71 K CB -2.579 29.860 32.500 -0.101 0.000 1.260 71 K HN 0.248 nan 8.250 nan 0.000 0.481 72 L N 0.599 121.610 121.223 -0.354 0.000 2.325 72 L HA 0.277 4.617 4.340 0.000 0.000 0.279 72 L C 0.946 177.654 176.870 -0.269 0.000 1.054 72 L CA -0.810 53.817 54.840 -0.355 0.000 0.804 72 L CB 0.890 42.613 42.059 -0.560 0.000 1.200 72 L HN 0.001 nan 8.230 nan 0.000 0.436 73 D N 0.815 121.100 120.400 -0.193 0.000 2.390 73 D HA 0.036 4.676 4.640 0.000 0.000 0.249 73 D C 0.757 176.972 176.300 -0.141 0.000 1.144 73 D CA 0.133 54.048 54.000 -0.142 0.000 0.880 73 D CB 1.520 42.260 40.800 -0.101 0.000 1.182 73 D HN 0.504 nan 8.370 nan 0.000 0.451 74 S N 1.950 117.581 115.700 -0.114 0.000 2.371 74 S HA -0.122 4.348 4.470 0.000 0.000 0.224 74 S C 1.928 176.511 174.600 -0.028 0.000 1.029 74 S CA 0.922 59.076 58.200 -0.076 0.000 0.978 74 S CB -0.138 63.029 63.200 -0.055 0.000 0.833 74 S HN 0.614 nan 8.310 nan 0.000 0.466 75 T N 0.850 115.384 114.554 -0.034 0.000 2.897 75 T HA -0.080 4.270 4.350 0.000 0.000 0.271 75 T C 0.782 175.466 174.700 -0.028 0.000 1.084 75 T CA 1.043 63.130 62.100 -0.022 0.000 1.123 75 T CB -0.129 68.722 68.868 -0.027 0.000 0.865 75 T HN 0.410 nan 8.240 nan 0.000 0.496 76 Q N 0.135 119.906 119.800 -0.047 0.000 4.018 76 Q HA 0.111 4.451 4.340 0.000 0.000 0.141 76 Q C -3.019 172.927 176.000 -0.089 0.000 0.839 76 Q CA -0.896 54.870 55.803 -0.061 0.000 0.928 76 Q CB 1.312 30.016 28.738 -0.057 0.000 1.522 76 Q HN 0.157 nan 8.270 nan 0.000 0.507 77 P HA 0.103 nan 4.420 nan 0.000 0.268 77 P C -0.535 176.678 177.300 -0.145 0.000 1.204 77 P CA 0.114 63.126 63.100 -0.147 0.000 0.768 77 P CB 0.986 32.582 31.700 -0.174 0.000 0.842 78 A N 4.740 127.484 122.820 -0.127 0.000 2.401 78 A HA 0.275 4.595 4.320 0.000 0.000 0.259 78 A C 0.790 178.336 177.584 -0.064 0.000 1.103 78 A CA -0.364 51.617 52.037 -0.094 0.000 0.789 78 A CB -0.177 18.794 19.000 -0.049 0.000 1.035 78 A HN 0.552 nan 8.150 nan 0.000 0.491 79 R N -1.068 119.365 120.500 -0.112 0.000 3.525 79 R HA -0.183 4.157 4.340 0.000 0.000 0.276 79 R C -0.823 175.490 176.300 0.021 0.000 1.116 79 R CA 0.957 57.045 56.100 -0.020 0.000 0.745 79 R CB -2.466 27.956 30.300 0.204 0.000 1.185 79 R HN 0.732 nan 8.270 nan 0.000 0.454 80 L N 0.445 121.514 121.223 -0.256 0.000 2.325 80 L HA 0.606 4.946 4.340 0.000 0.000 0.281 80 L C -0.711 175.909 176.870 -0.417 0.000 1.004 80 L CA -0.629 54.153 54.840 -0.096 0.000 0.823 80 L CB 0.761 42.799 42.059 -0.036 0.000 1.236 80 L HN -0.022 nan 8.230 nan 0.000 0.415 81 F N 4.382 124.378 119.950 0.077 0.000 2.449 81 F HA 0.694 5.221 4.527 0.000 0.000 0.342 81 F C 0.411 176.163 175.800 -0.080 0.000 1.127 81 F CA -0.529 57.486 58.000 0.024 0.000 0.975 81 F CB 1.920 40.986 39.000 0.111 0.000 1.146 81 F HN 0.510 nan 8.300 nan 0.000 0.444 82 A N 4.001 126.825 122.820 0.006 0.000 2.288 82 A HA 0.671 4.991 4.320 0.000 0.000 0.320 82 A C -1.155 176.361 177.584 -0.112 0.000 1.217 82 A CA -0.690 51.270 52.037 -0.128 0.000 0.840 82 A CB 0.882 19.794 19.000 -0.147 0.000 1.179 82 A HN 0.746 nan 8.150 nan 0.000 0.504 83 L N 2.830 123.921 121.223 -0.220 0.000 2.360 83 L HA 0.627 4.967 4.340 0.000 0.000 0.276 83 L C 0.279 177.127 176.870 -0.037 0.000 1.121 83 L CA 1.078 55.860 54.840 -0.096 0.000 0.845 83 L CB 0.957 42.977 42.059 -0.064 0.000 1.143 83 L HN 0.759 nan 8.230 nan 0.000 0.452 84 T N 1.452 116.005 114.554 -0.000 0.000 3.097 84 T HA 0.245 4.595 4.350 0.000 0.000 0.332 84 T C 0.916 175.628 174.700 0.020 0.000 1.269 84 T CA 0.078 62.177 62.100 -0.001 0.000 1.076 84 T CB 1.056 69.905 68.868 -0.032 0.000 1.209 84 T HN 0.789 nan 8.240 nan 0.000 0.474 85 T N 1.582 116.149 114.554 0.022 0.000 2.977 85 T HA 0.030 4.380 4.350 0.000 0.000 0.271 85 T C 1.139 175.852 174.700 0.021 0.000 1.105 85 T CA 0.849 62.965 62.100 0.027 0.000 1.116 85 T CB -0.279 68.603 68.868 0.025 0.000 0.878 85 T HN 0.682 nan 8.240 nan 0.000 0.509 86 K N 1.331 121.736 120.400 0.010 0.000 2.437 86 K HA 0.326 4.646 4.320 0.000 0.000 0.198 86 K C 1.168 177.771 176.600 0.006 0.000 1.024 86 K CA -0.307 55.983 56.287 0.004 0.000 1.148 86 K CB 0.326 32.822 32.500 -0.008 0.000 0.860 86 K HN 0.461 nan 8.250 nan 0.000 0.515 87 G N 0.039 108.848 108.800 0.016 0.000 2.562 87 G HA2 0.098 4.058 3.960 0.000 0.000 0.275 87 G HA3 0.098 4.058 3.960 0.000 0.000 0.275 87 G C 0.470 175.387 174.900 0.029 0.000 1.196 87 G CA -0.415 44.699 45.100 0.023 0.000 0.908 87 G HN -0.045 nan 8.290 nan 0.000 0.524 88 T N 1.072 115.644 114.554 0.029 0.000 2.967 88 T HA 0.177 4.527 4.350 0.000 0.000 0.238 88 T C -1.616 173.103 174.700 0.032 0.000 1.024 88 T CA 0.451 62.566 62.100 0.025 0.000 1.234 88 T CB -0.415 68.463 68.868 0.017 0.000 0.931 88 T HN 0.466 nan 8.240 nan 0.000 0.417 89 P HA 0.383 nan 4.420 nan 0.000 0.271 89 P C -0.835 176.492 177.300 0.045 0.000 1.216 89 P CA -0.119 62.996 63.100 0.026 0.000 0.776 89 P CB 0.468 32.178 31.700 0.016 0.000 0.881 90 A N 3.200 126.040 122.820 0.033 0.000 2.507 90 A HA -0.028 4.293 4.320 0.000 0.000 0.235 90 A C 1.843 179.452 177.584 0.041 0.000 1.070 90 A CA 0.050 52.126 52.037 0.065 0.000 0.768 90 A CB -0.435 18.571 19.000 0.010 0.000 1.011 90 A HN 0.833 nan 8.150 nan 0.000 0.502 91 H N 1.009 120.129 119.070 0.085 0.000 2.457 91 H HA -0.127 4.429 4.556 0.000 0.000 0.297 91 H C 1.455 176.884 175.328 0.168 0.000 1.092 91 H CA 1.976 58.108 56.048 0.141 0.000 1.309 91 H CB -0.697 29.161 29.762 0.160 0.000 1.382 91 H HN 0.617 nan 8.280 nan 0.000 0.535 92 S N -0.209 115.079 115.700 -0.687 0.000 2.593 92 S HA 0.439 4.910 4.470 0.000 0.000 0.217 92 S C 1.980 176.464 174.600 -0.194 0.000 0.966 92 S CA 0.020 57.984 58.200 -0.393 0.000 0.914 92 S CB 0.180 63.105 63.200 -0.458 0.000 0.776 92 S HN 0.607 nan 8.310 nan 0.000 0.523 93 A N 0.938 123.654 122.820 -0.172 0.000 2.195 93 A HA 0.515 4.836 4.320 0.000 0.000 0.210 93 A C 0.827 178.307 177.584 -0.174 0.000 1.165 93 A CA -0.042 51.917 52.037 -0.130 0.000 0.806 93 A CB -0.097 18.855 19.000 -0.080 0.000 0.847 93 A HN 0.371 nan 8.150 nan 0.000 0.482 94 V N 0.925 120.666 119.914 -0.290 0.000 2.881 94 V HA 0.230 4.350 4.120 0.000 0.000 0.303 94 V C 0.321 176.056 176.094 -0.599 0.000 1.070 94 V CA -0.037 61.962 62.300 -0.502 0.000 1.074 94 V CB 1.641 32.950 31.823 -0.856 0.000 1.012 94 V HN 0.308 nan 8.190 nan 0.000 0.482 95 S N 3.548 118.953 115.700 -0.492 0.000 2.423 95 S HA 0.520 4.990 4.470 0.000 0.000 0.317 95 S C -0.802 173.559 174.600 -0.398 0.000 1.065 95 S CA -0.329 57.665 58.200 -0.343 0.000 1.111 95 S CB 0.068 63.176 63.200 -0.153 0.000 0.968 95 S HN 0.475 nan 8.310 nan 0.000 0.474 96 Y N 2.086 122.296 120.300 -0.150 0.000 2.301 96 Y HA 0.398 4.948 4.550 -0.000 0.000 0.328 96 Y C 1.029 176.905 175.900 -0.040 0.000 1.242 96 Y CA -0.343 57.675 58.100 -0.137 0.000 1.323 96 Y CB 0.650 39.026 38.460 -0.139 0.000 1.266 96 Y HN 0.501 nan 8.280 nan 0.000 0.527 97 Q N 0.675 120.579 119.800 0.174 0.000 2.423 97 Q HA 0.700 5.040 4.340 0.000 0.000 0.278 97 Q C -0.922 175.144 176.000 0.111 0.000 1.097 97 Q CA -1.362 54.514 55.803 0.121 0.000 0.809 97 Q CB 2.259 31.063 28.738 0.111 0.000 1.391 97 Q HN 0.811 nan 8.270 nan 0.000 0.428 98 A N 1.780 124.646 122.820 0.078 0.000 2.561 98 A HA 0.077 4.397 4.320 0.000 0.000 0.234 98 A C 0.562 178.168 177.584 0.036 0.000 1.055 98 A CA 0.937 53.005 52.037 0.051 0.000 0.756 98 A CB -0.258 18.771 19.000 0.048 0.000 0.986 98 A HN 0.951 nan 8.150 nan 0.000 0.505 99 N N -0.351 118.340 118.700 -0.015 0.000 2.965 99 N HA -0.141 4.599 4.740 0.000 0.000 0.232 99 N C -0.448 174.959 175.510 -0.173 0.000 0.913 99 N CA 1.475 54.471 53.050 -0.090 0.000 0.981 99 N CB -1.479 36.994 38.487 -0.023 0.000 1.077 99 N HN 0.807 nan 8.380 nan 0.000 0.589 100 D N -0.022 120.369 120.400 -0.015 0.000 2.443 100 D HA 0.013 4.653 4.640 0.000 0.000 0.234 100 D C 0.148 176.387 176.300 -0.102 0.000 1.172 100 D CA 0.783 54.850 54.000 0.112 0.000 0.878 100 D CB 0.078 41.079 40.800 0.335 0.000 1.204 100 D HN 0.238 nan 8.370 nan 0.000 0.453 101 Y N 0.227 120.670 120.300 0.238 0.000 2.331 101 Y HA 0.394 4.944 4.550 -0.000 0.000 0.338 101 Y C 0.094 176.122 175.900 0.213 0.000 0.992 101 Y CA -0.727 57.489 58.100 0.194 0.000 1.121 101 Y CB 1.030 39.597 38.460 0.180 0.000 1.184 101 Y HN 0.003 nan 8.280 nan 0.000 0.469 102 L N 5.597 126.971 121.223 0.253 0.000 2.316 102 L HA 0.440 4.780 4.340 0.000 0.000 0.280 102 L C -1.106 175.718 176.870 -0.077 0.000 1.006 102 L CA -0.742 54.161 54.840 0.104 0.000 0.836 102 L CB 1.278 43.442 42.059 0.175 0.000 1.221 102 L HN 0.437 nan 8.230 nan 0.000 0.418 103 L N 4.078 125.117 121.223 -0.307 0.000 2.296 103 L HA 0.655 4.995 4.340 0.000 0.000 0.286 103 L C -1.210 175.326 176.870 -0.557 0.000 1.023 103 L CA 0.198 54.874 54.840 -0.272 0.000 0.812 103 L CB 1.031 43.005 42.059 -0.142 0.000 1.223 103 L HN 0.212 nan 8.230 nan 0.000 0.421 104 F N 3.042 123.008 119.950 0.026 0.000 2.540 104 F HA 0.729 5.256 4.527 -0.000 0.000 0.317 104 F C 0.847 176.681 175.800 0.057 0.000 1.104 104 F CA -0.519 57.502 58.000 0.035 0.000 0.913 104 F CB 1.926 40.954 39.000 0.047 0.000 1.170 104 F HN 0.609 nan 8.300 nan 0.000 0.450 105 G N 1.430 110.349 108.800 0.198 0.000 2.557 105 G HA2 0.611 4.571 3.960 0.000 0.000 0.292 105 G HA3 0.611 4.571 3.960 0.000 0.000 0.292 105 G C -2.807 172.215 174.900 0.203 0.000 1.237 105 G CA -1.690 43.524 45.100 0.191 0.000 0.978 105 G HN 0.292 nan 8.290 nan 0.000 0.498 106 P HA 0.202 nan 4.420 nan 0.000 0.272 106 P C 0.148 177.515 177.300 0.111 0.000 1.240 106 P CA -0.178 63.009 63.100 0.144 0.000 0.791 106 P CB 1.125 32.904 31.700 0.131 0.000 0.978 107 E N 0.115 120.371 120.200 0.094 0.000 2.110 107 E HA -0.134 4.216 4.350 0.000 0.000 0.193 107 E C 1.485 178.121 176.600 0.060 0.000 0.988 107 E CA 2.065 58.508 56.400 0.071 0.000 0.804 107 E CB -0.741 28.995 29.700 0.060 0.000 0.745 107 E HN 0.608 nan 8.360 nan 0.000 0.458 108 T N -2.181 112.410 114.554 0.062 0.000 3.105 108 T HA 0.313 4.663 4.350 0.000 0.000 0.253 108 T C 0.419 175.148 174.700 0.050 0.000 1.047 108 T CA -0.421 61.709 62.100 0.050 0.000 0.944 108 T CB 0.194 69.090 68.868 0.047 0.000 1.016 108 T HN -0.128 nan 8.240 nan 0.000 0.544 109 R N -0.422 120.113 120.500 0.058 0.000 2.643 109 R HA 0.583 4.923 4.340 0.000 0.000 0.269 109 R C -0.041 176.289 176.300 0.050 0.000 1.037 109 R CA -0.957 55.176 56.100 0.055 0.000 0.894 109 R CB 1.552 31.896 30.300 0.073 0.000 1.238 109 R HN 0.232 nan 8.270 nan 0.000 0.459 110 G N 1.584 110.397 108.800 0.023 0.000 2.606 110 G HA2 0.313 4.273 3.960 0.000 0.000 0.252 110 G HA3 0.313 4.273 3.960 0.000 0.000 0.252 110 G C 0.110 174.985 174.900 -0.040 0.000 1.206 110 G CA -0.688 44.410 45.100 -0.004 0.000 0.861 110 G HN 0.400 nan 8.290 nan 0.000 0.561 111 L N 2.028 123.187 121.223 -0.106 0.000 2.573 111 L HA 0.054 4.394 4.340 0.000 0.000 0.290 111 L C -1.318 175.365 176.870 -0.312 0.000 1.247 111 L CA -0.812 53.853 54.840 -0.293 0.000 0.876 111 L CB 0.223 42.057 42.059 -0.374 0.000 1.123 111 L HN 0.368 nan 8.230 nan 0.000 0.505 112 P HA 0.057 nan 4.420 nan 0.000 0.274 112 P C -0.128 176.944 177.300 -0.381 0.000 1.237 112 P CA -0.394 62.494 63.100 -0.354 0.000 0.793 112 P CB 1.035 32.496 31.700 -0.398 0.000 0.977 113 A N 2.196 124.919 122.820 -0.160 0.000 1.972 113 A HA -0.211 4.109 4.320 0.000 0.000 0.219 113 A C 2.057 179.585 177.584 -0.092 0.000 1.169 113 A CA 1.584 53.557 52.037 -0.106 0.000 0.635 113 A CB -1.847 17.140 19.000 -0.023 0.000 0.810 113 A HN 0.731 nan 8.150 nan 0.000 0.446 114 Y N -1.200 119.030 120.300 -0.116 0.000 2.333 114 Y HA -0.065 4.485 4.550 0.000 0.000 0.290 114 Y C 1.761 177.577 175.900 -0.140 0.000 1.144 114 Y CA 1.116 59.155 58.100 -0.102 0.000 1.228 114 Y CB -0.612 37.803 38.460 -0.075 0.000 0.985 114 Y HN 0.232 nan 8.280 nan 0.000 0.542 115 I N 0.317 120.501 120.570 -0.643 0.000 2.206 115 I HA -0.196 3.974 4.170 0.000 0.000 0.239 115 I C 2.388 178.311 176.117 -0.325 0.000 1.078 115 I CA 1.020 61.956 61.300 -0.607 0.000 1.367 115 I CB -0.373 36.980 38.000 -1.078 0.000 1.078 115 I HN 0.223 nan 8.210 nan 0.000 0.413 116 L N 0.444 121.480 121.223 -0.311 0.000 2.083 116 L HA -0.216 4.124 4.340 0.000 0.000 0.209 116 L C 1.864 178.662 176.870 -0.120 0.000 1.083 116 L CA 1.198 55.921 54.840 -0.195 0.000 0.752 116 L CB -0.654 41.302 42.059 -0.172 0.000 0.899 116 L HN 0.267 nan 8.230 nan 0.000 0.433 117 D N 0.090 120.432 120.400 -0.096 0.000 2.312 117 D HA -0.065 4.575 4.640 0.000 0.000 0.211 117 D C 2.013 178.288 176.300 -0.041 0.000 0.964 117 D CA 1.036 55.005 54.000 -0.053 0.000 0.877 117 D CB 0.154 40.936 40.800 -0.030 0.000 0.924 117 D HN 0.276 nan 8.370 nan 0.000 0.515 118 A N -0.138 122.655 122.820 -0.045 0.000 2.169 118 A HA 0.130 4.450 4.320 0.000 0.000 0.212 118 A C 0.959 178.517 177.584 -0.044 0.000 1.153 118 A CA 0.126 52.146 52.037 -0.028 0.000 0.756 118 A CB -0.029 18.972 19.000 0.001 0.000 0.813 118 A HN 0.137 nan 8.150 nan 0.000 0.471 119 L N 0.631 121.816 121.223 -0.064 0.000 2.322 119 L HA 0.370 4.710 4.340 0.000 0.000 0.279 119 L C -2.464 174.365 176.870 -0.067 0.000 1.036 119 L CA -2.380 52.413 54.840 -0.078 0.000 0.807 119 L CB 1.465 43.465 42.059 -0.099 0.000 1.226 119 L HN -0.034 nan 8.230 nan 0.000 0.433 120 P HA 0.032 nan 4.420 nan 0.000 0.269 120 P C 0.166 177.440 177.300 -0.043 0.000 1.215 120 P CA -0.116 62.953 63.100 -0.053 0.000 0.780 120 P CB 0.831 32.496 31.700 -0.059 0.000 0.898 121 A N 2.277 125.082 122.820 -0.025 0.000 1.948 121 A HA -0.237 4.083 4.320 0.000 0.000 0.220 121 A C 1.809 179.396 177.584 0.005 0.000 1.177 121 A CA 1.555 53.586 52.037 -0.011 0.000 0.636 121 A CB -1.036 17.960 19.000 -0.006 0.000 0.815 121 A HN 0.501 nan 8.150 nan 0.000 0.449 122 Q N -0.526 119.279 119.800 0.008 0.000 2.515 122 Q HA -0.035 4.305 4.340 0.000 0.000 0.212 122 Q C 1.125 177.182 176.000 0.095 0.000 0.970 122 Q CA 0.790 56.620 55.803 0.044 0.000 0.941 122 Q CB -0.009 28.751 28.738 0.037 0.000 0.998 122 Q HN 0.818 nan 8.270 nan 0.000 0.518 123 Q N -0.277 119.526 119.800 0.005 0.000 2.247 123 Q HA 0.132 4.472 4.340 0.000 0.000 0.204 123 Q C -0.354 175.661 176.000 0.025 0.000 0.872 123 Q CA 0.104 55.861 55.803 -0.077 0.000 0.951 123 Q CB 0.667 29.216 28.738 -0.315 0.000 1.099 123 Q HN 0.019 nan 8.270 nan 0.000 0.501 124 K N 1.875 122.307 120.400 0.053 0.000 2.389 124 K HA 0.355 4.675 4.320 0.000 0.000 0.261 124 K C -0.589 176.059 176.600 0.080 0.000 1.014 124 K CA -0.314 55.996 56.287 0.038 0.000 0.920 124 K CB 1.158 33.654 32.500 -0.008 0.000 1.149 124 K HN 0.120 nan 8.250 nan 0.000 0.444 125 I N -0.654 119.982 120.570 0.110 0.000 2.577 125 I HA 0.554 4.724 4.170 0.000 0.000 0.305 125 I C -0.356 175.826 176.117 0.109 0.000 0.986 125 I CA -0.993 60.386 61.300 0.132 0.000 1.189 125 I CB 1.558 39.675 38.000 0.194 0.000 1.355 125 I HN 0.445 nan 8.210 nan 0.000 0.476 126 R N 5.325 125.902 120.500 0.128 0.000 2.621 126 R HA 0.621 4.961 4.340 0.000 0.000 0.292 126 R C -1.570 174.835 176.300 0.176 0.000 0.969 126 R CA -0.732 55.438 56.100 0.116 0.000 0.887 126 R CB 1.804 32.154 30.300 0.083 0.000 1.180 126 R HN 0.819 nan 8.270 nan 0.000 0.450 127 I N 5.926 126.569 120.570 0.123 0.000 2.396 127 I HA 0.230 4.400 4.170 0.000 0.000 0.289 127 I C -1.833 174.350 176.117 0.109 0.000 1.056 127 I CA -2.156 59.202 61.300 0.095 0.000 1.365 127 I CB 1.423 39.388 38.000 -0.059 0.000 1.407 127 I HN 0.454 nan 8.210 nan 0.000 0.509 128 P HA 0.208 nan 4.420 nan 0.000 0.266 128 P C -0.736 176.606 177.300 0.070 0.000 1.195 128 P CA 0.194 63.357 63.100 0.105 0.000 0.768 128 P CB 0.575 32.345 31.700 0.117 0.000 0.838 129 M N 0.818 120.449 119.600 0.052 0.000 2.569 129 M HA 0.242 4.722 4.480 0.000 0.000 0.279 129 M C -0.142 176.177 176.300 0.032 0.000 1.253 129 M CA -0.877 54.445 55.300 0.038 0.000 0.867 129 M CB 2.295 34.913 32.600 0.031 0.000 1.727 129 M HN 0.268 nan 8.290 nan 0.000 0.467 130 Q N 0.809 120.625 119.800 0.026 0.000 2.474 130 Q HA 0.398 4.738 4.340 0.000 0.000 0.256 130 Q C 0.115 176.126 176.000 0.020 0.000 1.048 130 Q CA -0.212 55.605 55.803 0.022 0.000 0.922 130 Q CB 0.659 29.408 28.738 0.018 0.000 1.288 130 Q HN 0.760 nan 8.270 nan 0.000 0.484 131 A N 1.848 124.679 122.820 0.017 0.000 2.587 131 A HA -0.060 4.260 4.320 0.000 0.000 0.233 131 A C 0.390 177.982 177.584 0.014 0.000 1.049 131 A CA 0.504 52.551 52.037 0.015 0.000 0.754 131 A CB -0.097 18.910 19.000 0.013 0.000 0.977 131 A HN 0.899 nan 8.150 nan 0.000 0.509 132 D N 0.100 120.508 120.400 0.014 0.000 2.723 132 D HA -0.151 4.489 4.640 0.000 0.000 0.236 132 D C 0.480 176.787 176.300 0.013 0.000 1.138 132 D CA 1.248 55.255 54.000 0.012 0.000 0.676 132 D CB -1.473 39.333 40.800 0.010 0.000 1.069 132 D HN 1.056 nan 8.370 nan 0.000 0.430 133 S N -0.842 114.867 115.700 0.015 0.000 2.624 133 S HA 0.699 5.169 4.470 0.000 0.000 0.263 133 S C 0.622 175.231 174.600 0.014 0.000 1.287 133 S CA -0.632 57.577 58.200 0.015 0.000 0.990 133 S CB 2.094 65.305 63.200 0.018 0.000 0.950 133 S HN 0.262 nan 8.310 nan 0.000 0.561 134 R N 0.245 120.753 120.500 0.014 0.000 2.939 134 R HA 0.499 4.839 4.340 0.000 0.000 0.254 134 R C -0.253 176.057 176.300 0.015 0.000 1.123 134 R CA -0.748 55.361 56.100 0.013 0.000 1.020 134 R CB 1.153 31.459 30.300 0.011 0.000 1.206 134 R HN 0.939 nan 8.270 nan 0.000 0.491 135 S N 0.428 116.137 115.700 0.016 0.000 2.537 135 S HA 0.107 4.577 4.470 0.000 0.000 0.286 135 S C 0.541 175.150 174.600 0.015 0.000 1.299 135 S CA -0.410 57.802 58.200 0.019 0.000 1.067 135 S CB 0.340 63.553 63.200 0.021 0.000 0.864 135 S HN 0.538 nan 8.310 nan 0.000 0.494 136 M N 3.803 123.413 119.600 0.017 0.000 2.233 136 M HA 0.139 4.619 4.480 0.000 0.000 0.350 136 M C 0.592 176.896 176.300 0.007 0.000 1.176 136 M CA -0.247 55.059 55.300 0.010 0.000 1.150 136 M CB 0.485 33.091 32.600 0.010 0.000 1.530 136 M HN 0.884 nan 8.290 nan 0.000 0.459 137 N N 3.457 122.155 118.700 -0.003 0.000 2.412 137 N HA -0.074 4.666 4.740 0.000 0.000 0.258 137 N C 0.558 176.057 175.510 -0.019 0.000 1.236 137 N CA -0.097 52.946 53.050 -0.011 0.000 0.882 137 N CB 0.769 39.245 38.487 -0.019 0.000 1.066 137 N HN 0.815 nan 8.380 nan 0.000 0.465 138 L N 4.376 125.588 121.223 -0.018 0.000 2.046 138 L HA -0.151 4.189 4.340 0.000 0.000 0.208 138 L C 2.514 179.323 176.870 -0.102 0.000 1.077 138 L CA 1.876 56.693 54.840 -0.038 0.000 0.747 138 L CB -1.171 40.880 42.059 -0.014 0.000 0.896 138 L HN 0.735 nan 8.230 nan 0.000 0.432 139 S N -0.630 115.019 115.700 -0.085 0.000 2.368 139 S HA -0.222 4.248 4.470 0.000 0.000 0.225 139 S C 1.816 176.363 174.600 -0.087 0.000 1.030 139 S CA 1.852 59.992 58.200 -0.099 0.000 0.999 139 S CB -0.598 62.562 63.200 -0.068 0.000 0.844 139 S HN 0.728 nan 8.310 nan 0.000 0.459 140 N N 0.835 119.499 118.700 -0.059 0.000 2.120 140 N HA -0.059 4.681 4.740 0.000 0.000 0.188 140 N C 2.087 177.567 175.510 -0.051 0.000 1.024 140 N CA 1.035 54.059 53.050 -0.043 0.000 0.852 140 N CB -0.338 38.131 38.487 -0.030 0.000 1.003 140 N HN 0.508 nan 8.380 nan 0.000 0.424 141 A N 0.996 123.779 122.820 -0.060 0.000 1.877 141 A HA -0.107 4.214 4.320 0.000 0.000 0.216 141 A C 2.434 179.968 177.584 -0.083 0.000 1.186 141 A CA 1.236 53.246 52.037 -0.044 0.000 0.620 141 A CB -0.843 18.168 19.000 0.018 0.000 0.822 141 A HN 0.097 nan 8.150 nan 0.000 0.443 142 V N 0.044 119.787 119.914 -0.286 0.000 2.343 142 V HA -0.238 3.883 4.120 0.000 0.000 0.247 142 V C 2.781 178.790 176.094 -0.142 0.000 1.051 142 V CA 2.322 64.326 62.300 -0.494 0.000 1.036 142 V CB -0.922 30.446 31.823 -0.757 0.000 0.654 142 V HN 0.564 nan 8.190 nan 0.000 0.451 143 S N -0.130 115.536 115.700 -0.057 0.000 2.370 143 S HA -0.185 4.285 4.470 0.000 0.000 0.226 143 S C 2.029 176.735 174.600 0.175 0.000 1.033 143 S CA 1.571 59.829 58.200 0.097 0.000 1.011 143 S CB -0.308 62.944 63.200 0.087 0.000 0.852 143 S HN 0.387 nan 8.310 nan 0.000 0.457 144 V N 1.477 121.437 119.914 0.076 0.000 2.295 144 V HA -0.152 3.968 4.120 0.000 0.000 0.246 144 V C 2.315 178.475 176.094 0.110 0.000 1.049 144 V CA 1.582 63.922 62.300 0.066 0.000 1.024 144 V CB -0.704 31.072 31.823 -0.080 0.000 0.648 144 V HN 0.356 nan 8.190 nan 0.000 0.447 145 V N -0.603 119.359 119.914 0.080 0.000 2.358 145 V HA -0.186 3.934 4.120 0.000 0.000 0.246 145 V C 2.395 178.507 176.094 0.030 0.000 1.047 145 V CA 1.663 64.043 62.300 0.133 0.000 1.035 145 V CB -0.400 31.574 31.823 0.252 0.000 0.658 145 V HN 0.388 nan 8.190 nan 0.000 0.452 146 V N -1.055 118.883 119.914 0.039 0.000 2.287 146 V HA -0.298 3.822 4.120 0.000 0.000 0.248 146 V C 2.213 178.274 176.094 -0.055 0.000 1.053 146 V CA 2.224 64.483 62.300 -0.069 0.000 1.027 146 V CB -0.748 31.006 31.823 -0.115 0.000 0.646 146 V HN 0.528 nan 8.190 nan 0.000 0.447 147 Y N 0.223 120.601 120.300 0.130 0.000 2.293 147 Y HA -0.183 4.367 4.550 0.000 0.000 0.291 147 Y C 2.566 178.581 175.900 0.193 0.000 1.137 147 Y CA 1.757 60.012 58.100 0.259 0.000 1.202 147 Y CB -0.113 38.495 38.460 0.248 0.000 0.990 147 Y HN 0.309 nan 8.280 nan 0.000 0.537 148 E N 0.469 120.813 120.200 0.240 0.000 2.047 148 E HA -0.177 4.173 4.350 0.000 0.000 0.191 148 E C 2.247 178.857 176.600 0.017 0.000 0.987 148 E CA 1.443 57.939 56.400 0.160 0.000 0.799 148 E CB -0.478 29.375 29.700 0.255 0.000 0.752 148 E HN 0.291 nan 8.360 nan 0.000 0.449 149 A N 0.191 122.891 122.820 -0.199 0.000 1.883 149 A HA -0.187 4.133 4.320 0.000 0.000 0.217 149 A C 2.176 179.736 177.584 -0.040 0.000 1.186 149 A CA 1.684 53.513 52.037 -0.347 0.000 0.624 149 A CB -1.422 17.120 19.000 -0.763 0.000 0.822 149 A HN 0.600 nan 8.150 nan 0.000 0.444 150 W N 0.801 121.953 121.300 -0.246 0.000 2.363 150 W HA -0.121 4.539 4.660 0.000 0.000 0.296 150 W C 2.480 178.684 176.519 -0.524 0.000 1.212 150 W CA 1.416 58.605 57.345 -0.259 0.000 1.260 150 W CB -0.497 28.844 29.460 -0.198 0.000 1.131 150 W HN 0.405 nan 8.180 nan 0.000 0.530 151 R N 0.239 120.436 120.500 -0.505 0.000 2.083 151 R HA -0.233 4.107 4.340 0.000 0.000 0.237 151 R C 2.191 178.209 176.300 -0.470 0.000 1.137 151 R CA 2.218 57.793 56.100 -0.875 0.000 0.951 151 R CB -0.684 29.456 30.300 -0.267 0.000 0.851 151 R HN 0.275 nan 8.270 nan 0.000 0.434 152 Q N 0.127 119.816 119.800 -0.184 0.000 2.181 152 Q HA -0.137 4.203 4.340 0.000 0.000 0.205 152 Q C 2.095 178.043 176.000 -0.086 0.000 0.980 152 Q CA 1.343 57.099 55.803 -0.078 0.000 0.862 152 Q CB -0.035 28.733 28.738 0.050 0.000 0.905 152 Q HN 0.428 nan 8.270 nan 0.000 0.429 153 L N -0.743 120.427 121.223 -0.089 0.000 2.552 153 L HA 0.047 4.387 4.340 0.000 0.000 0.227 153 L C 1.082 177.888 176.870 -0.105 0.000 1.146 153 L CA 0.483 55.301 54.840 -0.037 0.000 0.858 153 L CB -0.224 41.879 42.059 0.074 0.000 0.969 153 L HN 0.422 nan 8.230 nan 0.000 0.451 154 G N -1.173 107.471 108.800 -0.259 0.000 2.149 154 G HA2 -0.339 3.621 3.960 0.000 0.000 0.235 154 G HA3 -0.339 3.621 3.960 0.000 0.000 0.235 154 G C 0.051 174.812 174.900 -0.232 0.000 1.018 154 G CA -0.189 44.774 45.100 -0.229 0.000 0.728 154 G HN 0.313 nan 8.290 nan 0.000 0.508 155 Y N -2.350 117.672 120.300 -0.463 0.000 3.037 155 Y HA -0.176 4.374 4.550 0.000 0.000 0.204 155 Y C -1.145 174.520 175.900 -0.392 0.000 1.275 155 Y CA 0.451 57.923 58.100 -1.046 0.000 1.066 155 Y CB -2.029 35.827 38.460 -1.008 0.000 1.305 155 Y HN 0.479 nan 8.280 nan 0.000 0.499 156 P HA 0.221 nan 4.420 nan 0.000 0.267 156 P C 1.225 178.766 177.300 0.401 0.000 1.205 156 P CA 1.654 64.891 63.100 0.229 0.000 0.765 156 P CB 1.352 33.183 31.700 0.219 0.000 0.828 157 G N 1.742 110.698 108.800 0.260 0.000 2.217 157 G HA2 -0.186 3.774 3.960 0.000 0.000 0.246 157 G HA3 -0.186 3.774 3.960 0.000 0.000 0.246 157 G C 0.403 175.494 174.900 0.317 0.000 0.990 157 G CA 0.089 45.353 45.100 0.274 0.000 0.627 157 G HN 0.878 nan 8.290 nan 0.000 0.522 158 A N 0.201 123.203 122.820 0.302 0.000 2.407 158 A HA 0.665 4.985 4.320 0.000 0.000 0.248 158 A C 0.529 178.164 177.584 0.084 0.000 1.082 158 A CA 0.231 52.375 52.037 0.178 0.000 0.785 158 A CB 0.604 19.497 19.000 -0.179 0.000 1.020 158 A HN 1.545 nan 8.150 nan 0.000 0.489 159 L N 2.196 123.463 121.223 0.075 0.000 2.455 159 L HA 0.314 4.654 4.340 0.000 0.000 0.272 159 L C -0.298 176.567 176.870 -0.008 0.000 1.174 159 L CA 0.234 55.095 54.840 0.036 0.000 0.869 159 L CB 0.025 42.107 42.059 0.040 0.000 1.130 159 L HN 0.591 nan 8.230 nan 0.000 0.474 160 L N 0.000 121.218 121.223 -0.009 0.000 2.949 160 L HA 0.000 4.340 4.340 0.000 0.000 0.249 160 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 160 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502