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 3n8k_1_N DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREPA VYGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.870 176.870 -0.000 0.000 1.165 3 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 3 L CB 0.000 42.060 42.059 0.001 0.000 0.961 4 I N 2.582 123.152 120.570 0.000 0.000 2.325 4 I HA 0.676 4.846 4.170 0.000 0.000 0.291 4 I C 0.318 176.435 176.117 0.000 0.000 1.019 4 I CA -0.845 60.453 61.300 -0.004 0.000 1.302 4 I CB 1.552 39.549 38.000 -0.006 0.000 1.401 4 I HN 0.473 nan 8.210 nan 0.000 0.485 5 V N 6.143 126.055 119.914 -0.003 0.000 2.384 5 V HA 0.373 4.493 4.120 0.000 0.000 0.287 5 V C -0.283 175.803 176.094 -0.013 0.000 1.020 5 V CA -0.824 61.479 62.300 0.005 0.000 0.850 5 V CB 1.467 33.301 31.823 0.018 0.000 0.987 5 V HN 0.634 nan 8.190 nan 0.000 0.436 6 N N 3.208 121.903 118.700 -0.009 0.000 2.419 6 N HA 0.471 5.211 4.740 0.000 0.000 0.264 6 N C -0.710 174.791 175.510 -0.015 0.000 1.031 6 N CA -0.233 52.796 53.050 -0.035 0.000 0.951 6 N CB 1.731 40.202 38.487 -0.027 0.000 1.101 6 N HN 0.450 nan 8.380 nan 0.000 0.488 7 V N 3.714 123.603 119.914 -0.042 0.000 2.328 7 V HA 0.417 4.537 4.120 0.000 0.000 0.278 7 V C -0.148 175.935 176.094 -0.018 0.000 1.021 7 V CA -0.634 61.668 62.300 0.004 0.000 0.838 7 V CB 0.328 32.148 31.823 -0.006 0.000 0.999 7 V HN 0.500 nan 8.190 nan 0.000 0.447 8 I N 5.281 125.885 120.570 0.056 0.000 2.355 8 I HA 0.436 4.606 4.170 0.000 0.000 0.288 8 I C 0.027 176.237 176.117 0.155 0.000 0.999 8 I CA -0.050 61.309 61.300 0.099 0.000 1.163 8 I CB 1.421 39.517 38.000 0.160 0.000 1.316 8 I HN 0.465 nan 8.210 nan 0.000 0.454 9 N N 4.412 123.215 118.700 0.172 0.000 2.400 9 N HA 0.504 5.244 4.740 0.000 0.000 0.288 9 N C 0.226 175.826 175.510 0.149 0.000 1.024 9 N CA -0.250 52.907 53.050 0.178 0.000 0.894 9 N CB 2.286 40.891 38.487 0.197 0.000 1.173 9 N HN 0.756 nan 8.380 nan 0.000 0.487 10 G N 1.684 110.551 108.800 0.113 0.000 2.504 10 G HA2 0.322 4.282 3.960 0.000 0.000 0.257 10 G HA3 0.322 4.282 3.960 0.000 0.000 0.257 10 G C -2.505 172.415 174.900 0.034 0.000 1.451 10 G CA -0.901 44.242 45.100 0.072 0.000 1.059 10 G HN 0.286 nan 8.290 nan 0.000 0.550 11 P HA 0.064 nan 4.420 nan 0.000 0.266 11 P C -0.012 177.273 177.300 -0.025 0.000 1.193 11 P CA 0.317 63.413 63.100 -0.008 0.000 0.770 11 P CB 0.380 32.079 31.700 -0.003 0.000 0.836 12 N N 0.062 118.737 118.700 -0.043 0.000 2.900 12 N HA -0.193 4.547 4.740 0.000 0.000 0.240 12 N C 0.679 176.128 175.510 -0.103 0.000 0.953 12 N CA 0.961 53.970 53.050 -0.068 0.000 0.950 12 N CB -1.743 36.703 38.487 -0.069 0.000 1.102 12 N HN 0.369 nan 8.380 nan 0.000 0.593 13 L N 0.156 121.330 121.223 -0.082 0.000 2.492 13 L HA 0.112 4.452 4.340 0.000 0.000 0.223 13 L C 2.324 179.143 176.870 -0.084 0.000 1.132 13 L CA 1.122 55.927 54.840 -0.058 0.000 0.850 13 L CB -0.101 41.976 42.059 0.030 0.000 0.966 13 L HN 0.289 nan 8.230 nan 0.000 0.454 14 G N -0.756 107.934 108.800 -0.183 0.000 2.744 14 G HA2 -0.127 3.833 3.960 0.000 0.000 0.211 14 G HA3 -0.127 3.833 3.960 0.000 0.000 0.211 14 G C 1.517 176.360 174.900 -0.094 0.000 1.143 14 G CA -0.071 44.871 45.100 -0.264 0.000 0.788 14 G HN 0.094 nan 8.290 nan 0.000 0.534 15 R N -0.119 120.344 120.500 -0.061 0.000 2.334 15 R HA 0.279 4.619 4.340 0.000 0.000 0.220 15 R C 0.580 176.880 176.300 0.000 0.000 0.917 15 R CA -0.434 55.650 56.100 -0.026 0.000 1.073 15 R CB -0.485 29.796 30.300 -0.031 0.000 1.056 15 R HN 0.314 nan 8.270 nan 0.000 0.506 16 L N -0.117 121.117 121.223 0.018 0.000 2.514 16 L HA -0.019 4.321 4.340 0.000 0.000 0.280 16 L C 1.564 178.471 176.870 0.062 0.000 1.223 16 L CA 1.281 56.151 54.840 0.051 0.000 0.864 16 L CB 0.396 42.506 42.059 0.085 0.000 1.118 16 L HN 0.488 nan 8.230 nan 0.000 0.494 17 G N 2.384 111.228 108.800 0.073 0.000 2.424 17 G HA2 -0.238 3.722 3.960 0.000 0.000 0.207 17 G HA3 -0.238 3.722 3.960 0.000 0.000 0.207 17 G C 0.966 175.903 174.900 0.060 0.000 1.061 17 G CA 0.238 45.376 45.100 0.062 0.000 0.657 17 G HN 0.688 nan 8.290 nan 0.000 0.508 18 R N 0.051 120.585 120.500 0.057 0.000 2.419 18 R HA 0.377 4.717 4.340 0.000 0.000 0.235 18 R C 0.937 177.279 176.300 0.069 0.000 0.899 18 R CA -0.356 55.776 56.100 0.054 0.000 1.048 18 R CB 0.374 30.697 30.300 0.038 0.000 1.182 18 R HN 0.208 nan 8.270 nan 0.000 0.544 19 R N 3.238 123.786 120.500 0.081 0.000 2.325 19 R HA 0.038 4.378 4.340 0.000 0.000 0.323 19 R C -0.785 175.654 176.300 0.231 0.000 1.177 19 R CA 0.268 56.434 56.100 0.109 0.000 1.018 19 R CB -0.080 30.238 30.300 0.031 0.000 1.070 19 R HN 0.310 nan 8.270 nan 0.000 0.495 20 E N 3.290 123.602 120.200 0.187 0.000 2.332 20 E HA -0.178 4.172 4.350 0.000 0.000 0.162 20 E C -1.740 174.946 176.600 0.144 0.000 1.637 20 E CA -0.031 56.469 56.400 0.166 0.000 0.654 20 E CB -0.164 29.650 29.700 0.190 0.000 1.072 20 E HN 0.537 nan 8.360 nan 0.000 0.336 21 P HA -0.230 nan 4.420 nan 0.000 0.219 21 P C 1.148 178.472 177.300 0.040 0.000 1.146 21 P CA 1.728 64.876 63.100 0.080 0.000 0.808 21 P CB 0.217 31.952 31.700 0.058 0.000 0.779 22 A N -0.621 122.205 122.820 0.010 0.000 2.066 22 A HA 0.012 4.332 4.320 0.000 0.000 0.218 22 A C 2.231 179.770 177.584 -0.075 0.000 1.157 22 A CA 1.187 53.210 52.037 -0.023 0.000 0.670 22 A CB -1.001 17.984 19.000 -0.025 0.000 0.804 22 A HN 0.109 nan 8.150 nan 0.000 0.453 23 V N -2.577 117.254 119.914 -0.138 0.000 2.690 23 V HA -0.029 4.091 4.120 0.000 0.000 0.240 23 V C 1.753 177.621 176.094 -0.376 0.000 1.078 23 V CA 1.077 63.166 62.300 -0.352 0.000 1.102 23 V CB -0.709 30.741 31.823 -0.623 0.000 0.800 23 V HN 0.633 nan 8.190 nan 0.000 0.479 24 Y N 0.586 120.909 120.300 0.039 0.000 2.444 24 Y HA 0.581 5.131 4.550 0.000 0.000 0.249 24 Y C 1.290 177.225 175.900 0.057 0.000 1.134 24 Y CA 0.401 58.534 58.100 0.056 0.000 1.261 24 Y CB 0.555 39.056 38.460 0.068 0.000 1.143 24 Y HN 0.351 nan 8.280 nan 0.000 0.523 25 G N 0.096 108.985 108.800 0.148 0.000 2.730 25 G HA2 -0.081 3.879 3.960 0.000 0.000 0.686 25 G HA3 -0.081 3.879 3.960 0.000 0.000 0.686 25 G C 0.621 175.585 174.900 0.106 0.000 1.343 25 G CA -0.490 44.674 45.100 0.107 0.000 0.826 25 G HN 0.452 nan 8.290 nan 0.000 0.582 26 G N -0.667 108.177 108.800 0.073 0.000 3.141 26 G HA2 0.441 4.401 3.960 0.000 0.000 0.218 26 G HA3 0.441 4.401 3.960 0.000 0.000 0.218 26 G C 0.710 175.642 174.900 0.053 0.000 1.170 26 G CA 1.134 46.271 45.100 0.061 0.000 0.769 26 G HN 1.085 nan 8.290 nan 0.000 0.546 27 T N 2.029 116.618 114.554 0.057 0.000 2.794 27 T HA 0.389 4.739 4.350 0.000 0.000 0.296 27 T C 0.860 175.585 174.700 0.042 0.000 0.949 27 T CA -0.162 61.962 62.100 0.040 0.000 1.101 27 T CB 1.205 70.094 68.868 0.034 0.000 0.905 27 T HN 0.287 nan 8.240 nan 0.000 0.516 28 T N 0.329 114.901 114.554 0.030 0.000 2.868 28 T HA 0.103 4.453 4.350 0.000 0.000 0.292 28 T C 1.271 175.991 174.700 0.034 0.000 1.028 28 T CA -0.656 61.470 62.100 0.042 0.000 1.059 28 T CB 0.701 69.591 68.868 0.037 0.000 0.991 28 T HN 0.688 nan 8.240 nan 0.000 0.531 29 H N 0.764 119.816 119.070 -0.030 0.000 2.387 29 H HA -0.098 4.458 4.556 0.000 0.000 0.299 29 H C 1.108 176.398 175.328 -0.064 0.000 1.090 29 H CA 2.223 58.237 56.048 -0.057 0.000 1.332 29 H CB -0.108 29.624 29.762 -0.051 0.000 1.386 29 H HN 0.744 nan 8.280 nan 0.000 0.516 30 D N 0.351 120.776 120.400 0.042 0.000 2.117 30 D HA -0.117 4.523 4.640 0.000 0.000 0.197 30 D C 2.168 178.428 176.300 -0.067 0.000 0.987 30 D CA 1.104 55.100 54.000 -0.007 0.000 0.829 30 D CB -0.148 40.666 40.800 0.023 0.000 0.961 30 D HN 0.538 nan 8.370 nan 0.000 0.460 31 E N -0.348 119.819 120.200 -0.056 0.000 2.150 31 E HA -0.113 4.238 4.350 0.000 0.000 0.193 31 E C 1.897 178.435 176.600 -0.104 0.000 0.985 31 E CA 0.182 56.546 56.400 -0.060 0.000 0.814 31 E CB 0.000 29.682 29.700 -0.030 0.000 0.752 31 E HN 0.149 nan 8.360 nan 0.000 0.466 32 L N 0.536 121.658 121.223 -0.169 0.000 2.017 32 L HA -0.151 4.189 4.340 0.000 0.000 0.208 32 L C 2.140 178.837 176.870 -0.288 0.000 1.073 32 L CA 1.417 56.108 54.840 -0.250 0.000 0.745 32 L CB -0.412 41.423 42.059 -0.374 0.000 0.894 32 L HN -0.065 nan 8.230 nan 0.000 0.432 33 V N 0.475 120.190 119.914 -0.332 0.000 2.287 33 V HA -0.330 3.790 4.120 0.000 0.000 0.248 33 V C 2.858 178.861 176.094 -0.152 0.000 1.053 33 V CA 1.796 63.942 62.300 -0.257 0.000 1.027 33 V CB -1.523 30.171 31.823 -0.214 0.000 0.646 33 V HN 0.639 nan 8.190 nan 0.000 0.447 34 A N -0.641 122.109 122.820 -0.117 0.000 1.972 34 A HA -0.140 4.180 4.320 0.000 0.000 0.219 34 A C 2.203 179.747 177.584 -0.067 0.000 1.169 34 A CA 1.738 53.730 52.037 -0.075 0.000 0.635 34 A CB -0.459 18.508 19.000 -0.056 0.000 0.810 34 A HN 0.526 nan 8.150 nan 0.000 0.446 35 L N -0.871 120.305 121.223 -0.078 0.000 2.131 35 L HA -0.038 4.302 4.340 0.000 0.000 0.206 35 L C 2.366 179.204 176.870 -0.053 0.000 1.087 35 L CA 0.728 55.534 54.840 -0.056 0.000 0.767 35 L CB -0.303 41.726 42.059 -0.050 0.000 0.917 35 L HN 0.357 nan 8.230 nan 0.000 0.441 36 I N -0.381 120.138 120.570 -0.086 0.000 2.202 36 I HA -0.246 3.924 4.170 0.000 0.000 0.242 36 I C 2.343 178.429 176.117 -0.051 0.000 1.091 36 I CA 1.299 62.556 61.300 -0.071 0.000 1.368 36 I CB -0.231 37.695 38.000 -0.124 0.000 1.058 36 I HN 0.260 nan 8.210 nan 0.000 0.410 37 E N 0.381 120.543 120.200 -0.064 0.000 2.153 37 E HA -0.228 4.122 4.350 0.000 0.000 0.194 37 E C 2.293 178.873 176.600 -0.033 0.000 0.988 37 E CA 0.705 57.076 56.400 -0.048 0.000 0.811 37 E CB -0.073 29.594 29.700 -0.054 0.000 0.746 37 E HN 0.322 nan 8.360 nan 0.000 0.466 38 R N 0.977 121.458 120.500 -0.031 0.000 2.075 38 R HA -0.163 4.177 4.340 0.000 0.000 0.232 38 R C 2.105 178.398 176.300 -0.013 0.000 1.126 38 R CA 1.391 57.478 56.100 -0.020 0.000 0.963 38 R CB 0.027 30.316 30.300 -0.020 0.000 0.858 38 R HN 0.001 nan 8.270 nan 0.000 0.435 39 E N 0.294 120.489 120.200 -0.010 0.000 2.106 39 E HA -0.076 4.274 4.350 0.000 0.000 0.192 39 E C 1.595 178.196 176.600 0.002 0.000 0.984 39 E CA 1.490 57.890 56.400 0.001 0.000 0.806 39 E CB -0.106 29.601 29.700 0.010 0.000 0.750 39 E HN 0.401 nan 8.360 nan 0.000 0.458 40 A N 0.485 123.303 122.820 -0.003 0.000 1.969 40 A HA 0.027 4.347 4.320 0.000 0.000 0.218 40 A C 2.363 179.943 177.584 -0.006 0.000 1.169 40 A CA 1.687 53.722 52.037 -0.003 0.000 0.635 40 A CB -0.750 18.245 19.000 -0.010 0.000 0.810 40 A HN 0.354 nan 8.150 nan 0.000 0.445 41 A N -0.167 122.647 122.820 -0.010 0.000 1.968 41 A HA -0.106 4.214 4.320 0.000 0.000 0.217 41 A C 1.875 179.455 177.584 -0.007 0.000 1.169 41 A CA 1.478 53.510 52.037 -0.010 0.000 0.638 41 A CB -0.402 18.590 19.000 -0.012 0.000 0.812 41 A HN 0.616 nan 8.150 nan 0.000 0.446 42 E N -0.356 119.841 120.200 -0.005 0.000 2.152 42 E HA -0.067 4.283 4.350 0.000 0.000 0.192 42 E C 1.774 178.373 176.600 -0.002 0.000 0.983 42 E CA 0.904 57.303 56.400 -0.003 0.000 0.818 42 E CB -0.158 29.541 29.700 -0.001 0.000 0.758 42 E HN 0.619 nan 8.360 nan 0.000 0.467 43 L N -0.984 120.238 121.223 -0.001 0.000 2.209 43 L HA 0.124 4.464 4.340 0.000 0.000 0.207 43 L C 1.203 178.070 176.870 -0.005 0.000 1.094 43 L CA 0.613 55.453 54.840 -0.001 0.000 0.790 43 L CB 0.221 42.283 42.059 0.005 0.000 0.932 43 L HN 0.272 nan 8.230 nan 0.000 0.447 44 G N 0.652 109.449 108.800 -0.005 0.000 2.427 44 G HA2 -0.139 3.821 3.960 0.000 0.000 0.193 44 G HA3 -0.139 3.821 3.960 0.000 0.000 0.193 44 G C -0.579 174.318 174.900 -0.006 0.000 1.086 44 G CA -0.564 44.532 45.100 -0.007 0.000 0.818 44 G HN 0.098 nan 8.290 nan 0.000 0.490 45 L N -0.729 120.490 121.223 -0.005 0.000 2.350 45 L HA 0.690 5.030 4.340 0.000 0.000 0.260 45 L C 0.228 177.092 176.870 -0.009 0.000 1.015 45 L CA -1.180 53.657 54.840 -0.005 0.000 0.821 45 L CB 2.320 44.380 42.059 0.001 0.000 1.370 45 L HN 0.106 nan 8.230 nan 0.000 0.416 46 K N 1.601 121.994 120.400 -0.011 0.000 2.240 46 K HA 0.725 5.045 4.320 0.000 0.000 0.271 46 K C -0.995 175.591 176.600 -0.024 0.000 1.018 46 K CA -0.419 55.856 56.287 -0.019 0.000 0.874 46 K CB 1.528 34.017 32.500 -0.019 0.000 1.098 46 K HN 0.704 nan 8.250 nan 0.000 0.458 47 A N 4.111 126.911 122.820 -0.034 0.000 2.258 47 A HA 0.391 4.711 4.320 0.000 0.000 0.316 47 A C -0.748 176.794 177.584 -0.070 0.000 1.279 47 A CA -0.709 51.302 52.037 -0.045 0.000 0.876 47 A CB 0.966 19.940 19.000 -0.045 0.000 1.170 47 A HN 0.478 nan 8.150 nan 0.000 0.520 48 V N 4.612 124.475 119.914 -0.085 0.000 2.240 48 V HA 0.175 4.295 4.120 0.000 0.000 0.265 48 V C -0.076 175.913 176.094 -0.174 0.000 1.073 48 V CA -0.427 61.795 62.300 -0.130 0.000 0.857 48 V CB 0.563 32.303 31.823 -0.138 0.000 1.114 48 V HN 0.588 nan 8.190 nan 0.000 0.469 49 V N 5.420 125.234 119.914 -0.166 0.000 2.408 49 V HA 0.485 4.605 4.120 0.000 0.000 0.267 49 V C 0.385 176.355 176.094 -0.207 0.000 1.047 49 V CA -0.342 61.854 62.300 -0.174 0.000 0.937 49 V CB 0.521 32.235 31.823 -0.182 0.000 0.999 49 V HN 0.761 nan 8.190 nan 0.000 0.472 50 R N 3.426 123.753 120.500 -0.289 0.000 2.621 50 R HA 0.532 4.872 4.340 0.000 0.000 0.284 50 R C -1.066 175.124 176.300 -0.184 0.000 0.998 50 R CA -0.708 55.113 56.100 -0.465 0.000 0.895 50 R CB 2.485 31.977 30.300 -1.346 0.000 1.195 50 R HN 0.651 nan 8.270 nan 0.000 0.450 51 Q N 1.724 121.539 119.800 0.025 0.000 2.353 51 Q HA 0.513 4.853 4.340 0.000 0.000 0.268 51 Q C -1.599 174.578 176.000 0.296 0.000 1.045 51 Q CA -0.233 55.647 55.803 0.130 0.000 0.811 51 Q CB 2.510 31.109 28.738 -0.232 0.000 1.305 51 Q HN 0.609 nan 8.270 nan 0.000 0.447 52 S N 2.333 118.185 115.700 0.254 0.000 2.533 52 S HA 0.325 4.795 4.470 0.000 0.000 0.271 52 S C -0.748 173.862 174.600 0.017 0.000 1.143 52 S CA -0.491 57.771 58.200 0.103 0.000 0.891 52 S CB 1.072 64.245 63.200 -0.046 0.000 1.105 52 S HN 0.595 nan 8.310 nan 0.000 0.468 53 D N 1.637 122.024 120.400 -0.022 0.000 2.348 53 D HA 0.123 4.763 4.640 0.000 0.000 0.211 53 D C 0.589 176.861 176.300 -0.048 0.000 0.998 53 D CA 0.545 54.527 54.000 -0.030 0.000 0.873 53 D CB 0.326 41.107 40.800 -0.031 0.000 0.925 53 D HN 0.357 nan 8.370 nan 0.000 0.524 54 S N 0.455 116.107 115.700 -0.079 0.000 2.513 54 S HA 0.046 4.516 4.470 0.000 0.000 0.276 54 S C 1.163 175.691 174.600 -0.120 0.000 1.254 54 S CA -0.515 57.624 58.200 -0.102 0.000 1.053 54 S CB 1.683 64.805 63.200 -0.131 0.000 0.958 54 S HN 0.049 nan 8.310 nan 0.000 0.491 55 E N 4.045 124.189 120.200 -0.093 0.000 2.077 55 E HA -0.126 4.224 4.350 0.000 0.000 0.193 55 E C 2.012 178.538 176.600 -0.123 0.000 0.989 55 E CA 1.235 57.581 56.400 -0.089 0.000 0.800 55 E CB -0.260 29.402 29.700 -0.063 0.000 0.746 55 E HN 0.858 nan 8.360 nan 0.000 0.452 56 A N 0.698 123.441 122.820 -0.129 0.000 1.902 56 A HA -0.259 4.061 4.320 0.000 0.000 0.217 56 A C 2.115 179.556 177.584 -0.238 0.000 1.181 56 A CA 1.788 53.741 52.037 -0.140 0.000 0.623 56 A CB -0.618 18.316 19.000 -0.110 0.000 0.818 56 A HN 0.271 nan 8.150 nan 0.000 0.443 57 Q N -0.089 119.508 119.800 -0.340 0.000 2.124 57 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 57 Q C 1.846 177.383 176.000 -0.772 0.000 0.977 57 Q CA 1.546 56.958 55.803 -0.652 0.000 0.850 57 Q CB -0.474 27.823 28.738 -0.734 0.000 0.901 57 Q HN 0.695 nan 8.270 nan 0.000 0.429 58 L N -0.635 120.349 121.223 -0.399 0.000 2.027 58 L HA -0.166 4.174 4.340 0.000 0.000 0.206 58 L C 2.264 179.040 176.870 -0.156 0.000 1.074 58 L CA 0.932 55.683 54.840 -0.147 0.000 0.745 58 L CB -0.558 41.473 42.059 -0.047 0.000 0.898 58 L HN 0.245 nan 8.230 nan 0.000 0.433 59 L N -0.230 120.856 121.223 -0.229 0.000 2.083 59 L HA -0.245 4.095 4.340 0.000 0.000 0.209 59 L C 2.310 178.816 176.870 -0.607 0.000 1.083 59 L CA 1.288 55.909 54.840 -0.365 0.000 0.752 59 L CB -0.551 41.380 42.059 -0.212 0.000 0.899 59 L HN 0.286 nan 8.230 nan 0.000 0.433 60 D N -0.763 119.446 120.400 -0.317 0.000 2.117 60 D HA -0.210 4.430 4.640 0.000 0.000 0.198 60 D C 2.004 178.294 176.300 -0.017 0.000 0.982 60 D CA 1.149 55.071 54.000 -0.130 0.000 0.828 60 D CB -0.020 40.668 40.800 -0.187 0.000 0.967 60 D HN 0.206 nan 8.370 nan 0.000 0.464 61 W N 1.333 122.587 121.300 -0.077 0.000 2.402 61 W HA 0.015 4.675 4.660 -0.000 0.000 0.286 61 W C 2.252 178.744 176.519 -0.047 0.000 1.221 61 W CA 0.562 57.883 57.345 -0.040 0.000 1.257 61 W CB -0.853 28.589 29.460 -0.030 0.000 1.120 61 W HN 0.180 nan 8.180 nan 0.000 0.551 62 I N -3.532 117.098 120.570 0.099 0.000 3.059 62 I HA -0.060 4.110 4.170 0.000 0.000 0.270 62 I C 1.897 178.044 176.117 0.051 0.000 1.238 62 I CA 1.136 62.459 61.300 0.038 0.000 1.478 62 I CB -1.010 36.983 38.000 -0.011 0.000 1.097 62 I HN -0.071 nan 8.210 nan 0.000 0.455 63 H N 1.358 120.477 119.070 0.081 0.000 2.357 63 H HA -0.086 4.470 4.556 0.000 0.000 0.301 63 H C 2.183 177.549 175.328 0.063 0.000 1.082 63 H CA 1.530 57.611 56.048 0.055 0.000 1.342 63 H CB 0.006 29.790 29.762 0.036 0.000 1.389 63 H HN 0.442 nan 8.280 nan 0.000 0.511 64 Q N 0.255 120.180 119.800 0.207 0.000 2.124 64 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 64 Q C 2.531 178.596 176.000 0.107 0.000 0.977 64 Q CA 1.034 56.925 55.803 0.147 0.000 0.850 64 Q CB 0.023 28.858 28.738 0.161 0.000 0.901 64 Q HN 0.482 nan 8.270 nan 0.000 0.429 65 A N 0.704 123.587 122.820 0.104 0.000 2.014 65 A HA 0.030 4.350 4.320 0.000 0.000 0.218 65 A C 2.202 179.828 177.584 0.070 0.000 1.163 65 A CA 1.224 53.305 52.037 0.073 0.000 0.652 65 A CB -0.437 18.602 19.000 0.066 0.000 0.808 65 A HN 0.368 nan 8.150 nan 0.000 0.449 66 A N 0.028 122.902 122.820 0.090 0.000 1.929 66 A HA -0.098 4.222 4.320 0.000 0.000 0.216 66 A C 1.731 179.354 177.584 0.065 0.000 1.176 66 A CA 1.676 53.762 52.037 0.081 0.000 0.628 66 A CB -0.371 18.694 19.000 0.109 0.000 0.816 66 A HN 0.409 nan 8.150 nan 0.000 0.444 67 D N 0.070 120.511 120.400 0.069 0.000 2.149 67 D HA 0.036 4.676 4.640 0.000 0.000 0.201 67 D C 1.985 178.309 176.300 0.041 0.000 0.972 67 D CA 1.449 55.479 54.000 0.050 0.000 0.835 67 D CB -0.284 40.547 40.800 0.051 0.000 0.966 67 D HN 0.406 nan 8.370 nan 0.000 0.476 68 A N 0.299 123.146 122.820 0.045 0.000 2.208 68 A HA 0.426 4.746 4.320 0.000 0.000 0.209 68 A C 1.216 178.818 177.584 0.031 0.000 1.161 68 A CA 0.927 52.985 52.037 0.035 0.000 0.782 68 A CB -0.225 18.796 19.000 0.035 0.000 0.816 68 A HN 0.216 nan 8.150 nan 0.000 0.477 69 A N -0.113 122.728 122.820 0.035 0.000 2.610 69 A HA -0.179 4.141 4.320 0.000 0.000 0.299 69 A C -0.078 177.523 177.584 0.029 0.000 1.487 69 A CA 1.265 53.321 52.037 0.032 0.000 0.743 69 A CB -2.173 16.842 19.000 0.026 0.000 1.070 69 A HN 0.669 nan 8.150 nan 0.000 0.439 70 E N -0.058 120.161 120.200 0.032 0.000 2.191 70 E HA 0.516 4.866 4.350 0.000 0.000 0.274 70 E C -2.563 174.057 176.600 0.033 0.000 0.948 70 E CA -2.381 54.036 56.400 0.028 0.000 0.802 70 E CB 1.128 30.842 29.700 0.023 0.000 1.137 70 E HN 0.328 nan 8.360 nan 0.000 0.397 71 P HA 0.002 nan 4.420 nan 0.000 0.269 71 P C -1.039 176.286 177.300 0.042 0.000 1.209 71 P CA -0.067 63.060 63.100 0.045 0.000 0.776 71 P CB 0.559 32.290 31.700 0.052 0.000 0.876 72 V N 4.574 124.515 119.914 0.046 0.000 2.483 72 V HA 0.346 4.466 4.120 0.000 0.000 0.297 72 V C 0.113 176.230 176.094 0.038 0.000 1.027 72 V CA -0.414 61.910 62.300 0.040 0.000 0.855 72 V CB 1.491 33.338 31.823 0.039 0.000 0.995 72 V HN 0.375 nan 8.190 nan 0.000 0.424 73 I N 6.137 126.735 120.570 0.047 0.000 2.307 73 I HA 0.408 4.578 4.170 0.000 0.000 0.289 73 I C -0.675 175.478 176.117 0.060 0.000 1.021 73 I CA -0.395 60.933 61.300 0.047 0.000 1.224 73 I CB 1.332 39.389 38.000 0.095 0.000 1.376 73 I HN 0.385 nan 8.210 nan 0.000 0.470 74 L N 7.682 128.910 121.223 0.008 0.000 2.341 74 L HA 0.551 4.891 4.340 0.000 0.000 0.278 74 L C -0.762 176.086 176.870 -0.036 0.000 1.005 74 L CA -0.119 54.733 54.840 0.019 0.000 0.818 74 L CB 1.515 43.580 42.059 0.010 0.000 1.259 74 L HN 0.437 nan 8.230 nan 0.000 0.418 75 N N 3.576 122.304 118.700 0.047 0.000 2.623 75 N HA 0.443 5.183 4.740 0.000 0.000 0.256 75 N C 0.149 175.716 175.510 0.095 0.000 1.045 75 N CA 0.169 53.241 53.050 0.038 0.000 0.863 75 N CB 1.798 40.374 38.487 0.149 0.000 1.182 75 N HN 0.756 nan 8.380 nan 0.000 0.523 76 A N 2.091 124.957 122.820 0.076 0.000 2.235 76 A HA 0.389 4.709 4.320 0.000 0.000 0.208 76 A C 1.425 179.045 177.584 0.059 0.000 1.172 76 A CA 0.808 52.883 52.037 0.064 0.000 0.786 76 A CB -0.857 18.165 19.000 0.036 0.000 0.804 76 A HN 0.935 nan 8.150 nan 0.000 0.479 77 G N -0.711 108.150 108.800 0.101 0.000 2.591 77 G HA2 -0.225 3.735 3.960 0.000 0.000 0.298 77 G HA3 -0.225 3.735 3.960 0.000 0.000 0.298 77 G C 1.371 176.276 174.900 0.008 0.000 1.195 77 G CA 0.445 45.585 45.100 0.068 0.000 0.989 77 G HN 1.276 nan 8.290 nan 0.000 0.551 78 G N -0.271 108.554 108.800 0.041 0.000 2.443 78 G HA2 0.169 4.129 3.960 0.000 0.000 0.219 78 G HA3 0.169 4.129 3.960 0.000 0.000 0.219 78 G C 1.888 176.803 174.900 0.026 0.000 1.131 78 G CA 1.254 46.411 45.100 0.095 0.000 0.775 78 G HN 0.751 nan 8.290 nan 0.000 0.547 79 L N 0.979 122.199 121.223 -0.005 0.000 2.362 79 L HA -0.044 4.296 4.340 0.000 0.000 0.219 79 L C 2.954 179.813 176.870 -0.019 0.000 1.134 79 L CA 0.973 55.813 54.840 0.000 0.000 0.807 79 L CB -0.586 41.472 42.059 -0.001 0.000 0.927 79 L HN 0.148 nan 8.230 nan 0.000 0.447 80 T N -1.706 112.768 114.554 -0.133 0.000 2.737 80 T HA -0.198 4.152 4.350 0.000 0.000 0.269 80 T C 1.549 176.217 174.700 -0.054 0.000 1.040 80 T CA 1.357 63.370 62.100 -0.146 0.000 1.142 80 T CB -0.316 68.396 68.868 -0.259 0.000 0.861 80 T HN 0.439 nan 8.240 nan 0.000 0.456 81 H N 0.399 119.598 119.070 0.215 0.000 2.553 81 H HA 0.214 4.770 4.556 0.000 0.000 0.265 81 H C 2.290 177.837 175.328 0.364 0.000 0.964 81 H CA 1.457 57.653 56.048 0.247 0.000 1.156 81 H CB -0.031 29.863 29.762 0.219 0.000 1.411 81 H HN 0.597 nan 8.280 nan 0.000 0.558 82 T N -3.527 111.236 114.554 0.349 0.000 3.057 82 T HA 0.088 4.438 4.350 0.000 0.000 0.254 82 T C 1.096 175.785 174.700 -0.019 0.000 0.965 82 T CA -0.146 62.086 62.100 0.219 0.000 0.978 82 T CB -0.131 68.805 68.868 0.113 0.000 1.169 82 T HN 0.039 nan 8.240 nan 0.000 0.489 83 S N 1.467 117.147 115.700 -0.033 0.000 2.422 83 S HA 0.394 4.864 4.470 0.000 0.000 0.283 83 S C 1.110 175.553 174.600 -0.261 0.000 1.163 83 S CA -0.546 57.578 58.200 -0.127 0.000 1.054 83 S CB 0.459 63.626 63.200 -0.055 0.000 0.967 83 S HN 0.277 nan 8.310 nan 0.000 0.499 84 V N 5.907 125.596 119.914 -0.374 0.000 2.649 84 V HA -0.032 4.088 4.120 0.000 0.000 0.248 84 V C 2.545 178.548 176.094 -0.152 0.000 1.054 84 V CA 1.743 63.830 62.300 -0.355 0.000 1.073 84 V CB -1.028 30.576 31.823 -0.366 0.000 0.699 84 V HN 0.923 nan 8.190 nan 0.000 0.463 85 A N 0.054 122.805 122.820 -0.114 0.000 1.908 85 A HA -0.222 4.098 4.320 0.000 0.000 0.218 85 A C 2.151 179.713 177.584 -0.037 0.000 1.181 85 A CA 2.123 54.125 52.037 -0.058 0.000 0.627 85 A CB -0.554 18.416 19.000 -0.050 0.000 0.818 85 A HN 0.443 nan 8.150 nan 0.000 0.445 86 L N -0.355 120.841 121.223 -0.046 0.000 2.141 86 L HA -0.066 4.274 4.340 0.000 0.000 0.209 86 L C 2.492 179.357 176.870 -0.008 0.000 1.094 86 L CA 1.987 56.808 54.840 -0.030 0.000 0.763 86 L CB -0.461 41.583 42.059 -0.025 0.000 0.908 86 L HN 0.478 nan 8.230 nan 0.000 0.437 87 R N -0.589 119.907 120.500 -0.008 0.000 2.096 87 R HA -0.168 4.172 4.340 0.000 0.000 0.235 87 R C 1.612 177.926 176.300 0.024 0.000 1.127 87 R CA 1.829 57.943 56.100 0.024 0.000 0.968 87 R CB -0.279 30.043 30.300 0.037 0.000 0.861 87 R HN 0.396 nan 8.270 nan 0.000 0.440 88 D N 0.188 120.595 120.400 0.011 0.000 2.183 88 D HA -0.076 4.564 4.640 0.000 0.000 0.203 88 D C 1.639 177.969 176.300 0.050 0.000 0.969 88 D CA 1.333 55.349 54.000 0.026 0.000 0.842 88 D CB -0.085 40.724 40.800 0.016 0.000 0.957 88 D HN 0.378 nan 8.370 nan 0.000 0.484 89 A N 0.103 122.955 122.820 0.053 0.000 1.968 89 A HA -0.108 4.212 4.320 0.000 0.000 0.217 89 A C 2.361 179.980 177.584 0.057 0.000 1.169 89 A CA 0.712 52.798 52.037 0.083 0.000 0.638 89 A CB -0.664 18.338 19.000 0.002 0.000 0.812 89 A HN 0.309 nan 8.150 nan 0.000 0.446 90 C N -0.855 118.465 119.300 0.033 0.000 2.448 90 C HA 0.189 4.649 4.460 0.000 0.000 0.280 90 C C 3.087 178.103 174.990 0.042 0.000 1.398 90 C CA 0.455 59.493 59.018 0.034 0.000 1.774 90 C CB -1.203 26.553 27.740 0.028 0.000 1.888 90 C HN 0.688 nan 8.230 nan 0.000 0.519 91 A N 0.205 123.052 122.820 0.045 0.000 2.066 91 A HA -0.129 4.191 4.320 0.000 0.000 0.218 91 A C 2.044 179.655 177.584 0.045 0.000 1.157 91 A CA 1.088 53.151 52.037 0.043 0.000 0.670 91 A CB -0.435 18.589 19.000 0.041 0.000 0.804 91 A HN 0.685 nan 8.150 nan 0.000 0.453 92 E N -0.446 119.788 120.200 0.057 0.000 2.274 92 E HA 0.011 4.361 4.350 0.000 0.000 0.194 92 E C -0.286 176.346 176.600 0.055 0.000 0.996 92 E CA -0.099 56.337 56.400 0.060 0.000 0.840 92 E CB -0.133 29.619 29.700 0.087 0.000 0.772 92 E HN 0.570 nan 8.360 nan 0.000 0.491 93 L N 1.966 123.221 121.223 0.053 0.000 2.530 93 L HA -0.027 4.313 4.340 0.000 0.000 0.273 93 L C 1.619 178.513 176.870 0.039 0.000 1.141 93 L CA -0.317 54.551 54.840 0.048 0.000 0.905 93 L CB 0.745 42.831 42.059 0.045 0.000 1.202 93 L HN 0.086 nan 8.230 nan 0.000 0.473 94 S N 1.880 117.602 115.700 0.037 0.000 2.425 94 S HA 0.075 4.545 4.470 0.000 0.000 0.225 94 S C 1.017 175.635 174.600 0.031 0.000 1.024 94 S CA 0.133 58.352 58.200 0.031 0.000 0.951 94 S CB 0.092 63.309 63.200 0.028 0.000 0.796 94 S HN 0.627 nan 8.310 nan 0.000 0.498 95 A N 3.007 125.848 122.820 0.034 0.000 2.386 95 A HA 0.565 4.885 4.320 0.000 0.000 0.248 95 A C -2.515 175.094 177.584 0.042 0.000 1.082 95 A CA -1.490 50.569 52.037 0.036 0.000 0.789 95 A CB -0.610 18.411 19.000 0.036 0.000 1.025 95 A HN 0.276 nan 8.150 nan 0.000 0.490 96 P HA 0.193 nan 4.420 nan 0.000 0.263 96 P C -0.813 176.523 177.300 0.061 0.000 1.195 96 P CA 0.155 63.298 63.100 0.072 0.000 0.762 96 P CB 0.286 32.064 31.700 0.131 0.000 0.799 97 L N 5.739 126.984 121.223 0.037 0.000 2.287 97 L HA 0.523 4.863 4.340 0.000 0.000 0.287 97 L C -0.922 175.938 176.870 -0.018 0.000 1.022 97 L CA -0.226 54.624 54.840 0.016 0.000 0.814 97 L CB 0.570 42.637 42.059 0.013 0.000 1.217 97 L HN 0.267 nan 8.230 nan 0.000 0.420 98 I N 5.036 125.588 120.570 -0.031 0.000 2.410 98 I HA 0.350 4.520 4.170 0.000 0.000 0.286 98 I C -0.502 175.550 176.117 -0.109 0.000 1.009 98 I CA -0.327 60.918 61.300 -0.091 0.000 1.111 98 I CB 1.691 39.624 38.000 -0.111 0.000 1.262 98 I HN 0.782 nan 8.210 nan 0.000 0.443 99 E N 6.349 126.464 120.200 -0.142 0.000 2.259 99 E HA 0.435 4.785 4.350 0.000 0.000 0.281 99 E C -1.548 174.872 176.600 -0.299 0.000 1.027 99 E CA -0.407 55.869 56.400 -0.206 0.000 0.838 99 E CB 1.424 31.016 29.700 -0.180 0.000 1.066 99 E HN 0.417 nan 8.360 nan 0.000 0.401 100 V N 5.546 125.212 119.914 -0.413 0.000 2.588 100 V HA 0.295 4.415 4.120 0.000 0.000 0.304 100 V C -0.819 174.938 176.094 -0.562 0.000 1.042 100 V CA -0.807 61.214 62.300 -0.466 0.000 0.877 100 V CB 1.759 33.236 31.823 -0.578 0.000 0.996 100 V HN 0.685 nan 8.190 nan 0.000 0.425 101 H N 4.360 123.344 119.070 -0.143 0.000 2.600 101 H HA 0.530 5.086 4.556 0.000 0.000 0.357 101 H C 0.699 176.005 175.328 -0.037 0.000 1.106 101 H CA -0.624 55.391 56.048 -0.056 0.000 1.193 101 H CB 2.452 32.210 29.762 -0.007 0.000 1.594 101 H HN 0.476 nan 8.280 nan 0.000 0.526 102 I N 0.888 121.575 120.570 0.195 0.000 2.193 102 I HA -0.164 4.006 4.170 0.000 0.000 0.240 102 I C 1.225 177.425 176.117 0.139 0.000 1.084 102 I CA 0.897 62.306 61.300 0.182 0.000 1.365 102 I CB 0.012 38.197 38.000 0.308 0.000 1.064 102 I HN 0.404 nan 8.210 nan 0.000 0.410 103 S N 0.988 116.774 115.700 0.143 0.000 2.632 103 S HA 0.163 4.633 4.470 0.000 0.000 0.271 103 S C 0.134 174.735 174.600 0.001 0.000 1.260 103 S CA -0.749 57.454 58.200 0.004 0.000 1.010 103 S CB 1.063 64.173 63.200 -0.149 0.000 0.965 103 S HN 0.207 nan 8.310 nan 0.000 0.534 104 N N 1.491 120.173 118.700 -0.031 0.000 2.406 104 N HA 0.033 4.773 4.740 0.000 0.000 0.269 104 N C 0.756 176.212 175.510 -0.091 0.000 1.210 104 N CA -0.073 52.965 53.050 -0.021 0.000 0.966 104 N CB 0.345 38.830 38.487 -0.002 0.000 1.293 104 N HN 0.550 nan 8.380 nan 0.000 0.491 105 V N 4.524 124.338 119.914 -0.167 0.000 2.720 105 V HA -0.153 3.967 4.120 0.000 0.000 0.256 105 V C 1.402 177.255 176.094 -0.401 0.000 1.082 105 V CA 1.532 63.640 62.300 -0.321 0.000 1.101 105 V CB -0.647 30.931 31.823 -0.409 0.000 0.693 105 V HN 0.716 nan 8.190 nan 0.000 0.479 106 H N -0.783 118.225 119.070 -0.103 0.000 2.548 106 H HA 0.296 4.852 4.556 0.000 0.000 0.265 106 H C 1.828 177.087 175.328 -0.115 0.000 0.969 106 H CA 0.889 56.867 56.048 -0.118 0.000 1.155 106 H CB 0.194 29.901 29.762 -0.092 0.000 1.394 106 H HN 0.515 nan 8.280 nan 0.000 0.570 107 A N 0.872 123.674 122.820 -0.030 0.000 2.423 107 A HA 0.193 4.513 4.320 0.000 0.000 0.246 107 A C 1.268 178.790 177.584 -0.102 0.000 1.278 107 A CA -0.229 51.776 52.037 -0.053 0.000 0.903 107 A CB 0.201 19.176 19.000 -0.042 0.000 0.997 107 A HN 0.161 nan 8.150 nan 0.000 0.510 108 R N -0.417 119.990 120.500 -0.155 0.000 3.412 108 R HA 0.454 4.794 4.340 0.000 0.000 0.216 108 R C -0.751 175.390 176.300 -0.265 0.000 1.677 108 R CA -0.949 55.029 56.100 -0.204 0.000 0.931 108 R CB 0.012 30.170 30.300 -0.237 0.000 2.019 108 R HN 0.212 nan 8.270 nan 0.000 0.537 109 E N 1.877 121.834 120.200 -0.405 0.000 2.415 109 E HA -0.059 4.291 4.350 0.000 0.000 0.262 109 E C 0.595 176.844 176.600 -0.585 0.000 1.038 109 E CA 0.180 56.240 56.400 -0.568 0.000 0.921 109 E CB 0.429 29.503 29.700 -1.043 0.000 0.950 109 E HN 0.329 nan 8.360 nan 0.000 0.438 110 E N 1.700 121.689 120.200 -0.351 0.000 2.204 110 E HA -0.164 4.186 4.350 0.000 0.000 0.195 110 E C 1.605 178.162 176.600 -0.073 0.000 0.990 110 E CA 0.848 57.156 56.400 -0.153 0.000 0.821 110 E CB -0.204 29.491 29.700 -0.008 0.000 0.750 110 E HN 0.632 nan 8.360 nan 0.000 0.477 111 F N -0.124 119.811 119.950 -0.024 0.000 2.699 111 F HA 0.125 4.652 4.527 0.000 0.000 0.298 111 F C 1.758 177.448 175.800 -0.184 0.000 1.154 111 F CA 0.311 58.293 58.000 -0.030 0.000 1.457 111 F CB -0.353 38.619 39.000 -0.047 0.000 1.106 111 F HN -0.190 nan 8.300 nan 0.000 0.585 112 R N 0.502 120.692 120.500 -0.517 0.000 2.300 112 R HA 0.199 4.539 4.340 0.000 0.000 0.199 112 R C 1.417 177.494 176.300 -0.373 0.000 0.920 112 R CA 0.041 55.700 56.100 -0.736 0.000 1.046 112 R CB -0.100 29.742 30.300 -0.762 0.000 0.984 112 R HN 0.317 nan 8.270 nan 0.000 0.493 113 R N 0.204 120.547 120.500 -0.261 0.000 2.334 113 R HA 0.079 4.419 4.340 0.000 0.000 0.220 113 R C -0.023 176.028 176.300 -0.417 0.000 0.917 113 R CA 0.386 56.303 56.100 -0.306 0.000 1.073 113 R CB 0.351 30.474 30.300 -0.295 0.000 1.056 113 R HN 0.277 nan 8.270 nan 0.000 0.506 114 H N -0.315 118.754 119.070 -0.003 0.000 2.471 114 H HA 0.109 4.665 4.556 0.000 0.000 0.234 114 H C -0.321 174.976 175.328 -0.051 0.000 1.388 114 H CA -0.319 55.711 56.048 -0.029 0.000 1.198 114 H CB 0.789 30.506 29.762 -0.075 0.000 1.714 114 H HN -0.040 nan 8.280 nan 0.000 0.536 115 S N 0.472 116.236 115.700 0.106 0.000 2.552 115 S HA -0.056 4.414 4.470 0.000 0.000 0.289 115 S C 0.963 175.583 174.600 0.035 0.000 1.304 115 S CA -0.135 58.143 58.200 0.131 0.000 1.063 115 S CB 0.385 63.682 63.200 0.162 0.000 0.848 115 S HN 0.370 nan 8.310 nan 0.000 0.499 116 Y N 3.311 123.681 120.300 0.116 0.000 2.475 116 Y HA 0.180 4.730 4.550 0.000 0.000 0.289 116 Y C 1.718 177.652 175.900 0.058 0.000 1.121 116 Y CA 0.698 58.846 58.100 0.082 0.000 1.257 116 Y CB -0.004 38.496 38.460 0.065 0.000 1.026 116 Y HN 0.582 nan 8.280 nan 0.000 0.555 117 L N -1.915 119.423 121.223 0.192 0.000 2.209 117 L HA -0.100 4.240 4.340 0.000 0.000 0.207 117 L C 2.298 179.213 176.870 0.074 0.000 1.094 117 L CA 0.579 55.486 54.840 0.112 0.000 0.790 117 L CB -0.458 41.645 42.059 0.073 0.000 0.932 117 L HN 0.011 nan 8.230 nan 0.000 0.447 118 S N 0.614 116.359 115.700 0.075 0.000 2.359 118 S HA -0.111 4.359 4.470 0.000 0.000 0.224 118 S C -0.460 174.164 174.600 0.040 0.000 1.035 118 S CA 1.586 59.815 58.200 0.050 0.000 1.018 118 S CB -1.112 62.126 63.200 0.064 0.000 0.876 118 S HN 0.315 nan 8.310 nan 0.000 0.448 119 P HA 0.042 nan 4.420 nan 0.000 0.230 119 P C 0.876 178.202 177.300 0.042 0.000 1.158 119 P CA 0.721 63.848 63.100 0.045 0.000 0.769 119 P CB -0.188 31.546 31.700 0.057 0.000 0.807 120 I N -6.216 114.382 120.570 0.047 0.000 4.154 120 I HA 0.417 4.587 4.170 0.000 0.000 0.334 120 I C 0.813 176.945 176.117 0.025 0.000 1.371 120 I CA -0.818 60.505 61.300 0.039 0.000 1.110 120 I CB -0.514 37.517 38.000 0.050 0.000 1.085 120 I HN -0.283 nan 8.210 nan 0.000 0.398 121 A N 0.899 123.728 122.820 0.015 0.000 2.287 121 A HA 0.584 4.904 4.320 0.000 0.000 0.273 121 A C 1.257 178.830 177.584 -0.018 0.000 1.091 121 A CA 0.302 52.336 52.037 -0.005 0.000 0.817 121 A CB 0.139 19.126 19.000 -0.022 0.000 1.069 121 A HN 0.292 nan 8.150 nan 0.000 0.492 122 T N 0.140 114.674 114.554 -0.034 0.000 2.852 122 T HA 0.328 4.678 4.350 0.000 0.000 0.256 122 T C 0.943 175.577 174.700 -0.109 0.000 1.038 122 T CA 1.232 63.303 62.100 -0.049 0.000 1.141 122 T CB -0.155 68.698 68.868 -0.025 0.000 0.869 122 T HN 1.130 nan 8.240 nan 0.000 0.439 123 G N 0.044 108.747 108.800 -0.160 0.000 2.672 123 G HA2 0.573 4.533 3.960 0.000 0.000 0.292 123 G HA3 0.573 4.533 3.960 0.000 0.000 0.292 123 G C -1.936 172.866 174.900 -0.162 0.000 1.375 123 G CA -0.542 44.433 45.100 -0.207 0.000 0.890 123 G HN 0.151 nan 8.290 nan 0.000 0.476 124 V N 0.974 120.807 119.914 -0.135 0.000 2.577 124 V HA 0.508 4.628 4.120 0.000 0.000 0.303 124 V C -0.509 175.526 176.094 -0.098 0.000 1.042 124 V CA -0.528 61.710 62.300 -0.103 0.000 0.872 124 V CB 1.548 33.353 31.823 -0.031 0.000 0.998 124 V HN 0.645 nan 8.190 nan 0.000 0.423 125 I N 4.780 125.277 120.570 -0.122 0.000 2.389 125 I HA 0.631 4.801 4.170 0.000 0.000 0.288 125 I C -0.824 175.252 176.117 -0.068 0.000 0.999 125 I CA -0.742 60.501 61.300 -0.095 0.000 1.129 125 I CB 2.002 39.929 38.000 -0.122 0.000 1.288 125 I HN 0.296 nan 8.210 nan 0.000 0.444 126 V N 4.691 124.608 119.914 0.005 0.000 2.709 126 V HA 0.636 4.756 4.120 0.000 0.000 0.308 126 V C 0.693 176.818 176.094 0.052 0.000 1.062 126 V CA 0.027 62.367 62.300 0.067 0.000 0.901 126 V CB 1.677 33.585 31.823 0.142 0.000 1.003 126 V HN 1.008 nan 8.190 nan 0.000 0.425 127 G N 3.923 112.753 108.800 0.051 0.000 2.179 127 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 127 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 127 G C 0.383 175.297 174.900 0.023 0.000 0.977 127 G CA 0.386 45.507 45.100 0.034 0.000 0.641 127 G HN 0.670 nan 8.290 nan 0.000 0.533 128 L N 0.942 122.176 121.223 0.018 0.000 2.688 128 L HA 0.445 4.785 4.340 0.000 0.000 0.234 128 L C 1.979 178.869 176.870 0.032 0.000 1.192 128 L CA 0.318 55.168 54.840 0.016 0.000 0.984 128 L CB -0.586 41.475 42.059 0.004 0.000 1.232 128 L HN 0.853 nan 8.230 nan 0.000 0.465 129 G N 1.252 110.081 108.800 0.049 0.000 2.574 129 G HA2 -0.411 3.549 3.960 0.000 0.000 0.286 129 G HA3 -0.411 3.549 3.960 0.000 0.000 0.286 129 G C 0.594 175.566 174.900 0.119 0.000 1.212 129 G CA 0.501 45.651 45.100 0.082 0.000 0.979 129 G HN 0.191 nan 8.290 nan 0.000 0.557 130 I N 0.836 121.485 120.570 0.132 0.000 2.676 130 I HA 0.041 4.211 4.170 0.000 0.000 0.259 130 I C 2.670 178.891 176.117 0.173 0.000 1.194 130 I CA 2.268 63.676 61.300 0.181 0.000 1.473 130 I CB -0.073 37.995 38.000 0.115 0.000 1.096 130 I HN 0.610 nan 8.210 nan 0.000 0.443 131 Q N 0.308 120.169 119.800 0.101 0.000 2.226 131 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 131 Q C 2.194 178.232 176.000 0.064 0.000 0.975 131 Q CA 1.699 57.547 55.803 0.075 0.000 0.866 131 Q CB -0.567 28.199 28.738 0.046 0.000 0.915 131 Q HN 0.523 nan 8.270 nan 0.000 0.440 132 G N -0.616 108.201 108.800 0.028 0.000 2.469 132 G HA2 -0.296 3.664 3.960 0.000 0.000 0.219 132 G HA3 -0.296 3.664 3.960 0.000 0.000 0.219 132 G C 0.838 175.677 174.900 -0.101 0.000 1.150 132 G CA 1.117 46.171 45.100 -0.077 0.000 0.763 132 G HN 0.479 nan 8.290 nan 0.000 0.561 133 Y N 0.524 120.827 120.300 0.004 0.000 2.200 133 Y HA 0.035 4.585 4.550 0.000 0.000 0.290 133 Y C 2.789 178.691 175.900 0.002 0.000 1.137 133 Y CA 0.837 58.934 58.100 -0.004 0.000 1.163 133 Y CB -0.202 38.249 38.460 -0.014 0.000 0.988 133 Y HN 0.076 nan 8.280 nan 0.000 0.518 134 L N -0.824 120.498 121.223 0.164 0.000 2.156 134 L HA -0.156 4.184 4.340 0.000 0.000 0.208 134 L C 1.997 178.911 176.870 0.074 0.000 1.095 134 L CA 0.874 55.772 54.840 0.097 0.000 0.770 134 L CB -0.558 41.544 42.059 0.073 0.000 0.914 134 L HN 0.287 nan 8.230 nan 0.000 0.439 135 L N -0.130 121.130 121.223 0.061 0.000 2.131 135 L HA -0.064 4.276 4.340 0.000 0.000 0.206 135 L C 2.879 179.792 176.870 0.072 0.000 1.087 135 L CA 0.844 55.716 54.840 0.054 0.000 0.767 135 L CB -0.616 41.460 42.059 0.029 0.000 0.917 135 L HN 0.200 nan 8.230 nan 0.000 0.441 136 A N 0.083 122.932 122.820 0.048 0.000 1.969 136 A HA -0.135 4.186 4.320 0.000 0.000 0.218 136 A C 2.262 179.924 177.584 0.129 0.000 1.169 136 A CA 1.214 53.285 52.037 0.057 0.000 0.635 136 A CB -0.533 18.463 19.000 -0.006 0.000 0.810 136 A HN 0.337 nan 8.150 nan 0.000 0.445 137 L N -1.322 119.966 121.223 0.108 0.000 2.056 137 L HA -0.138 4.202 4.340 0.000 0.000 0.207 137 L C 2.785 179.716 176.870 0.101 0.000 1.078 137 L CA 1.627 56.526 54.840 0.098 0.000 0.749 137 L CB -0.338 41.765 42.059 0.072 0.000 0.901 137 L HN 0.410 nan 8.230 nan 0.000 0.433 138 R N -1.109 119.453 120.500 0.103 0.000 2.148 138 R HA -0.228 4.112 4.340 0.000 0.000 0.227 138 R C 2.358 178.734 176.300 0.127 0.000 1.103 138 R CA 1.289 57.443 56.100 0.090 0.000 0.983 138 R CB -0.267 30.078 30.300 0.076 0.000 0.874 138 R HN 0.312 nan 8.270 nan 0.000 0.451 139 Y N 0.803 121.142 120.300 0.064 0.000 2.145 139 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 139 Y C 1.593 177.589 175.900 0.159 0.000 1.145 139 Y CA 1.679 59.851 58.100 0.120 0.000 1.148 139 Y CB -0.128 38.376 38.460 0.073 0.000 0.981 139 Y HN 0.008 nan 8.280 nan 0.000 0.507 140 L N -0.244 121.035 121.223 0.093 0.000 2.217 140 L HA -0.049 4.291 4.340 0.000 0.000 0.211 140 L C 2.707 179.564 176.870 -0.021 0.000 1.107 140 L CA 0.783 55.623 54.840 0.001 0.000 0.783 140 L CB -0.829 41.284 42.059 0.090 0.000 0.919 140 L HN 0.303 nan 8.230 nan 0.000 0.442 141 A N 0.071 122.891 122.820 -0.000 0.000 1.930 141 A HA -0.172 4.148 4.320 0.000 0.000 0.217 141 A C 2.201 179.754 177.584 -0.052 0.000 1.175 141 A CA 1.468 53.496 52.037 -0.014 0.000 0.627 141 A CB -0.230 18.771 19.000 0.002 0.000 0.815 141 A HN 0.413 nan 8.150 nan 0.000 0.443 142 E N -1.499 118.648 120.200 -0.088 0.000 2.250 142 E HA 0.042 4.392 4.350 0.000 0.000 0.192 142 E C 0.322 176.759 176.600 -0.271 0.000 0.986 142 E CA 0.043 56.343 56.400 -0.167 0.000 0.849 142 E CB 0.037 29.625 29.700 -0.186 0.000 0.797 142 E HN 0.778 nan 8.360 nan 0.000 0.482 143 H N 0.000 118.926 119.070 -0.240 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.899 56.048 -0.249 0.000 1.023 143 H CB 0.000 29.486 29.762 -0.460 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496