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 2wg3_1_B DATA FIRST_RESID 39 DATA SEQUENCE ALVPLLYKQF VPGVPERTLG ASGPAEGRVA RGSERFRDLV PNYNPDIIFK DATA SEQUENCE XXXXSGADRL MTERCKERVN ALAIAVMNMW PGVRLRVTEG WDEDGHHAQD DATA SEQUENCE SLHYEGRALD ITTSDRDRNK YGLLARLAVE AGFDWVYYES RNHVHVSVKA DATA SEQUENCE DNSL 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.579 177.584 -0.009 0.000 1.274 39 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 39 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 40 L N 2.681 123.894 121.223 -0.016 0.000 2.361 40 L HA 0.423 4.763 4.340 0.000 0.000 0.278 40 L C 0.178 177.053 176.870 0.008 0.000 1.113 40 L CA -0.451 54.383 54.840 -0.010 0.000 0.849 40 L CB 1.374 43.416 42.059 -0.027 0.000 1.155 40 L HN 0.528 nan 8.230 nan 0.000 0.452 41 V N 3.191 123.115 119.914 0.017 0.000 2.406 41 V HA 0.470 4.590 4.120 0.000 0.000 0.272 41 V C -2.318 173.802 176.094 0.044 0.000 1.043 41 V CA -2.189 60.129 62.300 0.030 0.000 0.915 41 V CB 0.752 32.591 31.823 0.026 0.000 0.988 41 V HN 0.516 nan 8.190 nan 0.000 0.466 42 P HA 0.253 nan 4.420 nan 0.000 0.268 42 P C -0.198 177.163 177.300 0.100 0.000 1.204 42 P CA -0.309 62.842 63.100 0.085 0.000 0.768 42 P CB 0.500 32.267 31.700 0.112 0.000 0.842 43 L N 2.696 123.981 121.223 0.104 0.000 2.516 43 L HA -0.052 4.288 4.340 0.000 0.000 0.288 43 L C 0.758 177.775 176.870 0.244 0.000 1.246 43 L CA 0.842 55.765 54.840 0.139 0.000 0.844 43 L CB -0.376 41.768 42.059 0.142 0.000 1.106 43 L HN 0.262 nan 8.230 nan 0.000 0.509 44 L N 2.046 123.378 121.223 0.182 0.000 2.439 44 L HA 0.154 4.494 4.340 0.000 0.000 0.261 44 L C -0.259 176.675 176.870 0.108 0.000 1.153 44 L CA -0.703 54.236 54.840 0.166 0.000 0.808 44 L CB 0.207 42.309 42.059 0.071 0.000 1.126 44 L HN 0.437 nan 8.230 nan 0.000 0.460 45 Y N 3.516 123.656 120.300 -0.266 0.000 2.721 45 Y HA -0.129 4.421 4.550 0.000 0.000 0.329 45 Y C 0.699 176.394 175.900 -0.340 0.000 1.211 45 Y CA -0.000 57.654 58.100 -0.743 0.000 1.512 45 Y CB 0.066 38.204 38.460 -0.536 0.000 1.249 45 Y HN 0.486 nan 8.280 nan 0.000 0.549 46 K N 2.771 122.711 120.400 -0.767 0.000 3.391 46 K HA -0.315 4.005 4.320 0.000 0.000 0.307 46 K C -0.217 176.446 176.600 0.106 0.000 1.304 46 K CA 1.114 57.221 56.287 -0.300 0.000 0.904 46 K CB -1.398 30.885 32.500 -0.362 0.000 1.293 46 K HN 0.932 nan 8.250 nan 0.000 0.470 47 Q N 0.232 120.075 119.800 0.070 0.000 2.259 47 Q HA 0.466 4.806 4.340 0.000 0.000 0.246 47 Q C -0.447 175.638 176.000 0.142 0.000 0.920 47 Q CA -0.577 55.232 55.803 0.009 0.000 0.895 47 Q CB 0.571 29.300 28.738 -0.015 0.000 1.220 47 Q HN 0.139 nan 8.270 nan 0.000 0.439 48 F N 0.470 120.383 119.950 -0.061 0.000 2.532 48 F HA 0.749 5.276 4.527 0.000 0.000 0.321 48 F C -1.252 174.445 175.800 -0.171 0.000 1.089 48 F CA -1.170 56.651 58.000 -0.299 0.000 0.926 48 F CB 1.140 39.791 39.000 -0.582 0.000 1.168 48 F HN 0.116 nan 8.300 nan 0.000 0.459 49 V N 3.358 123.207 119.914 -0.109 0.000 2.569 49 V HA 0.472 4.592 4.120 0.000 0.000 0.301 49 V C -2.220 173.946 176.094 0.121 0.000 1.044 49 V CA -1.839 60.470 62.300 0.015 0.000 0.874 49 V CB 2.151 33.974 31.823 -0.000 0.000 1.002 49 V HN 0.705 nan 8.190 nan 0.000 0.424 50 P HA 0.132 nan 4.420 nan 0.000 0.272 50 P C 0.465 177.964 177.300 0.332 0.000 1.240 50 P CA -0.009 63.228 63.100 0.229 0.000 0.791 50 P CB 0.890 32.721 31.700 0.219 0.000 0.978 51 G N 0.368 109.275 108.800 0.178 0.000 3.316 51 G HA2 0.442 4.402 3.960 0.000 0.000 0.255 51 G HA3 0.442 4.402 3.960 0.000 0.000 0.255 51 G C 0.020 175.129 174.900 0.348 0.000 0.880 51 G CA -0.225 44.941 45.100 0.110 0.000 1.956 51 G HN 0.506 nan 8.290 nan 0.000 0.634 52 V N -2.709 117.552 119.914 0.579 0.000 3.188 52 V HA 0.745 4.865 4.120 0.000 0.000 0.305 52 V C -2.915 173.305 176.094 0.210 0.000 1.232 52 V CA -3.008 59.504 62.300 0.352 0.000 1.043 52 V CB 1.976 33.900 31.823 0.167 0.000 1.068 52 V HN 0.044 nan 8.190 nan 0.000 0.439 53 P HA 0.161 nan 4.420 nan 0.000 0.267 53 P C 0.771 177.687 177.300 -0.640 0.000 1.200 53 P CA 0.260 63.134 63.100 -0.377 0.000 0.772 53 P CB 0.563 32.103 31.700 -0.265 0.000 0.855 54 E N 2.324 121.762 120.200 -1.270 0.000 2.130 54 E HA -0.250 4.100 4.350 0.000 0.000 0.196 54 E C 0.952 177.151 176.600 -0.668 0.000 0.998 54 E CA 1.248 56.685 56.400 -1.605 0.000 0.806 54 E CB 0.051 28.675 29.700 -1.794 0.000 0.738 54 E HN 0.300 nan 8.360 nan 0.000 0.459 55 R N 0.380 120.618 120.500 -0.436 0.000 2.388 55 R HA 0.115 4.455 4.340 0.000 0.000 0.247 55 R C -0.016 176.191 176.300 -0.156 0.000 0.931 55 R CA -0.107 55.855 56.100 -0.230 0.000 1.082 55 R CB 0.505 30.704 30.300 -0.168 0.000 1.135 55 R HN 0.022 nan 8.270 nan 0.000 0.525 56 T N 0.546 115.000 114.554 -0.167 0.000 2.795 56 T HA 0.020 4.370 4.350 0.000 0.000 0.314 56 T C 1.599 176.268 174.700 -0.053 0.000 1.069 56 T CA -0.090 61.958 62.100 -0.087 0.000 1.071 56 T CB 0.856 69.689 68.868 -0.060 0.000 0.988 56 T HN 0.110 nan 8.240 nan 0.000 0.543 57 L N 1.038 122.247 121.223 -0.023 0.000 2.217 57 L HA 0.068 4.408 4.340 0.000 0.000 0.211 57 L C 2.852 179.730 176.870 0.013 0.000 1.107 57 L CA 0.988 55.825 54.840 -0.006 0.000 0.783 57 L CB -0.836 41.222 42.059 -0.001 0.000 0.919 57 L HN 0.921 nan 8.230 nan 0.000 0.442 58 G N -0.057 108.756 108.800 0.021 0.000 2.442 58 G HA2 -0.148 3.812 3.960 0.000 0.000 0.219 58 G HA3 -0.148 3.812 3.960 0.000 0.000 0.219 58 G C 1.233 176.180 174.900 0.078 0.000 1.141 58 G CA 0.925 46.055 45.100 0.050 0.000 0.763 58 G HN 0.468 nan 8.290 nan 0.000 0.554 59 A N -0.064 122.791 122.820 0.057 0.000 3.893 59 A HA 0.571 4.891 4.320 0.000 0.000 0.178 59 A C 2.081 179.713 177.584 0.080 0.000 1.767 59 A CA 1.011 53.108 52.037 0.100 0.000 1.675 59 A CB -0.399 18.576 19.000 -0.042 0.000 1.358 59 A HN 0.144 nan 8.150 nan 0.000 0.477 60 S N -0.648 115.069 115.700 0.028 0.000 2.575 60 S HA 0.436 4.906 4.470 0.000 0.000 0.215 60 S C 0.799 175.400 174.600 0.002 0.000 0.966 60 S CA 0.764 58.995 58.200 0.052 0.000 0.911 60 S CB -0.499 62.755 63.200 0.089 0.000 0.780 60 S HN 1.875 nan 8.310 nan 0.000 0.514 61 G N 2.089 110.868 108.800 -0.035 0.000 2.795 61 G HA2 -0.147 3.813 3.960 0.000 0.000 0.664 61 G HA3 -0.147 3.813 3.960 0.000 0.000 0.664 61 G C -3.408 171.466 174.900 -0.044 0.000 1.381 61 G CA -1.319 43.763 45.100 -0.031 0.000 0.853 61 G HN 0.154 nan 8.290 nan 0.000 0.545 62 P HA 0.479 nan 4.420 nan 0.000 0.271 62 P C 0.463 177.757 177.300 -0.010 0.000 1.218 62 P CA 0.637 63.719 63.100 -0.029 0.000 0.780 62 P CB 0.765 32.453 31.700 -0.019 0.000 0.901 63 A N 2.897 125.715 122.820 -0.004 0.000 2.520 63 A HA 0.036 4.356 4.320 0.000 0.000 0.235 63 A C 0.770 178.370 177.584 0.025 0.000 1.065 63 A CA 0.288 52.341 52.037 0.027 0.000 0.764 63 A CB -0.227 18.799 19.000 0.042 0.000 1.002 63 A HN 0.647 nan 8.150 nan 0.000 0.502 64 E N 0.719 120.942 120.200 0.039 0.000 2.562 64 E HA 0.412 4.762 4.350 0.000 0.000 0.214 64 E C 0.502 177.124 176.600 0.036 0.000 0.979 64 E CA 0.372 56.791 56.400 0.031 0.000 1.002 64 E CB 0.563 30.280 29.700 0.029 0.000 1.048 64 E HN 1.311 nan 8.360 nan 0.000 0.488 65 G N 1.655 110.485 108.800 0.048 0.000 2.428 65 G HA2 -0.120 3.840 3.960 0.000 0.000 0.681 65 G HA3 -0.120 3.840 3.960 0.000 0.000 0.681 65 G C -0.923 174.023 174.900 0.078 0.000 1.340 65 G CA -1.120 44.004 45.100 0.039 0.000 0.915 65 G HN -0.000 nan 8.290 nan 0.000 0.645 66 R N -0.984 119.540 120.500 0.040 0.000 2.734 66 R HA 0.362 4.702 4.340 0.000 0.000 0.266 66 R C 0.151 176.558 176.300 0.177 0.000 1.044 66 R CA -0.124 56.036 56.100 0.099 0.000 1.128 66 R CB 0.751 31.005 30.300 -0.077 0.000 1.010 66 R HN 0.358 nan 8.270 nan 0.000 0.461 67 V N 2.822 122.940 119.914 0.339 0.000 2.328 67 V HA 0.295 4.415 4.120 0.000 0.000 0.278 67 V C 0.293 176.675 176.094 0.481 0.000 1.021 67 V CA -0.618 61.891 62.300 0.349 0.000 0.838 67 V CB 1.137 33.147 31.823 0.311 0.000 0.999 67 V HN 0.883 nan 8.190 nan 0.000 0.447 68 A N 5.090 128.064 122.820 0.257 0.000 2.322 68 A HA 0.571 4.891 4.320 0.000 0.000 0.269 68 A C 0.473 178.067 177.584 0.018 0.000 1.094 68 A CA -0.547 51.595 52.037 0.176 0.000 0.807 68 A CB 0.269 19.297 19.000 0.046 0.000 1.047 68 A HN 0.856 nan 8.150 nan 0.000 0.487 69 R N 0.756 121.192 120.500 -0.107 0.000 2.446 69 R HA 0.349 4.689 4.340 0.000 0.000 0.314 69 R C 0.940 176.948 176.300 -0.487 0.000 1.003 69 R CA 1.411 57.075 56.100 -0.725 0.000 1.018 69 R CB -0.361 29.755 30.300 -0.305 0.000 0.945 69 R HN 1.711 nan 8.270 nan 0.000 0.419 70 G N 2.663 111.140 108.800 -0.539 0.000 2.131 70 G HA2 -0.261 3.699 3.960 0.000 0.000 0.201 70 G HA3 -0.261 3.699 3.960 0.000 0.000 0.201 70 G C -0.207 174.699 174.900 0.011 0.000 1.000 70 G CA 0.107 45.147 45.100 -0.099 0.000 0.680 70 G HN 0.780 nan 8.290 nan 0.000 0.514 71 S N -1.287 114.453 115.700 0.067 0.000 2.768 71 S HA 0.774 5.244 4.470 0.000 0.000 0.300 71 S C 1.101 175.780 174.600 0.133 0.000 1.122 71 S CA -0.024 58.233 58.200 0.096 0.000 0.995 71 S CB 1.731 64.987 63.200 0.094 0.000 1.195 71 S HN 0.015 nan 8.310 nan 0.000 0.547 72 E N 1.097 121.348 120.200 0.085 0.000 2.046 72 E HA -0.030 4.320 4.350 0.000 0.000 0.190 72 E C 1.973 178.604 176.600 0.052 0.000 0.982 72 E CA 0.964 57.400 56.400 0.060 0.000 0.800 72 E CB -0.358 29.363 29.700 0.036 0.000 0.756 72 E HN 0.615 nan 8.360 nan 0.000 0.449 73 R N -0.053 120.482 120.500 0.059 0.000 2.280 73 R HA -0.017 4.323 4.340 0.000 0.000 0.207 73 R C 2.063 178.375 176.300 0.020 0.000 1.043 73 R CA 0.367 56.486 56.100 0.031 0.000 1.006 73 R CB -0.286 30.039 30.300 0.041 0.000 0.885 73 R HN 0.078 nan 8.270 nan 0.000 0.467 74 F N 1.713 121.606 119.950 -0.094 0.000 2.186 74 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 74 F C 2.307 178.006 175.800 -0.169 0.000 1.090 74 F CA 1.157 59.048 58.000 -0.182 0.000 1.307 74 F CB -0.092 38.829 39.000 -0.131 0.000 1.019 74 F HN -0.212 nan 8.300 nan 0.000 0.489 75 R N 0.307 120.724 120.500 -0.139 0.000 2.117 75 R HA -0.200 4.140 4.340 0.000 0.000 0.243 75 R C 1.357 177.507 176.300 -0.249 0.000 1.143 75 R CA 2.053 58.031 56.100 -0.202 0.000 0.968 75 R CB -0.459 29.802 30.300 -0.065 0.000 0.863 75 R HN 0.240 nan 8.270 nan 0.000 0.444 76 D N 0.017 120.296 120.400 -0.201 0.000 2.363 76 D HA 0.003 4.643 4.640 0.000 0.000 0.220 76 D C 0.002 176.158 176.300 -0.239 0.000 0.994 76 D CA 0.498 54.393 54.000 -0.175 0.000 0.890 76 D CB 0.100 40.834 40.800 -0.109 0.000 0.906 76 D HN 0.226 nan 8.370 nan 0.000 0.530 77 L N 1.429 122.418 121.223 -0.391 0.000 2.313 77 L HA 0.233 4.573 4.340 0.000 0.000 0.282 77 L C -0.106 176.511 176.870 -0.422 0.000 1.092 77 L CA -0.396 54.175 54.840 -0.447 0.000 0.831 77 L CB 1.012 42.654 42.059 -0.695 0.000 1.159 77 L HN -0.280 nan 8.230 nan 0.000 0.442 78 V N 4.432 124.183 119.914 -0.272 0.000 2.581 78 V HA 0.389 4.509 4.120 0.000 0.000 0.303 78 V C -2.252 173.721 176.094 -0.201 0.000 1.041 78 V CA -2.050 60.123 62.300 -0.212 0.000 0.907 78 V CB 1.776 33.518 31.823 -0.135 0.000 0.994 78 V HN 0.604 nan 8.190 nan 0.000 0.442 79 P HA 0.177 nan 4.420 nan 0.000 0.281 79 P C -0.544 176.529 177.300 -0.379 0.000 1.286 79 P CA -0.337 62.583 63.100 -0.299 0.000 0.772 79 P CB 0.248 31.794 31.700 -0.257 0.000 0.862 80 N N 2.833 121.300 118.700 -0.390 0.000 2.438 80 N HA -0.018 4.722 4.740 0.000 0.000 0.267 80 N C -0.664 174.478 175.510 -0.614 0.000 1.222 80 N CA 0.242 53.114 53.050 -0.298 0.000 0.930 80 N CB 0.085 38.533 38.487 -0.065 0.000 1.083 80 N HN 0.309 nan 8.380 nan 0.000 0.476 81 Y N 1.656 121.893 120.300 -0.105 0.000 2.774 81 Y HA 0.200 4.750 4.550 0.000 0.000 0.305 81 Y C 0.562 176.475 175.900 0.022 0.000 1.067 81 Y CA -0.840 57.205 58.100 -0.092 0.000 1.304 81 Y CB -0.331 38.085 38.460 -0.073 0.000 1.209 81 Y HN 0.465 nan 8.280 nan 0.000 0.543 82 N N 3.175 121.987 118.700 0.187 0.000 2.438 82 N HA 0.007 4.747 4.740 0.000 0.000 0.267 82 N C -1.744 173.898 175.510 0.220 0.000 1.222 82 N CA -1.432 51.734 53.050 0.194 0.000 0.930 82 N CB 1.109 39.707 38.487 0.185 0.000 1.083 82 N HN 0.106 nan 8.380 nan 0.000 0.476 83 P HA 0.015 nan 4.420 nan 0.000 0.239 83 P C -0.314 177.059 177.300 0.121 0.000 1.184 83 P CA 0.628 63.814 63.100 0.144 0.000 0.760 83 P CB 0.464 32.224 31.700 0.100 0.000 0.884 84 D N -0.322 120.146 120.400 0.113 0.000 2.339 84 D HA 0.180 4.820 4.640 0.000 0.000 0.217 84 D C 0.692 177.035 176.300 0.070 0.000 1.050 84 D CA 0.274 54.323 54.000 0.082 0.000 0.856 84 D CB 0.403 41.243 40.800 0.067 0.000 0.922 84 D HN 0.300 nan 8.370 nan 0.000 0.518 85 I N 1.453 122.084 120.570 0.101 0.000 2.465 85 I HA 0.197 4.367 4.170 0.000 0.000 0.291 85 I C -0.325 175.807 176.117 0.024 0.000 1.014 85 I CA -0.885 60.410 61.300 -0.009 0.000 1.093 85 I CB 2.532 40.463 38.000 -0.115 0.000 1.267 85 I HN -0.330 nan 8.210 nan 0.000 0.431 86 I N 6.153 126.673 120.570 -0.082 0.000 2.337 86 I HA 0.236 4.406 4.170 0.000 0.000 0.291 86 I C -0.440 175.600 176.117 -0.128 0.000 1.046 86 I CA 0.083 61.379 61.300 -0.006 0.000 1.324 86 I CB -0.226 37.764 38.000 -0.016 0.000 1.409 86 I HN 0.334 nan 8.210 nan 0.000 0.494 87 F N 5.577 125.539 119.950 0.020 0.000 2.427 87 F HA 0.403 4.930 4.527 0.000 0.000 0.346 87 F C 0.999 176.809 175.800 0.017 0.000 1.120 87 F CA -0.799 57.208 58.000 0.012 0.000 1.033 87 F CB 1.395 40.399 39.000 0.006 0.000 1.126 87 F HN 0.352 nan 8.300 nan 0.000 0.462 94 G N 1.742 110.596 108.800 0.090 0.000 2.168 94 G HA2 -0.218 3.742 3.960 0.000 0.000 0.263 94 G HA3 -0.218 3.742 3.960 0.000 0.000 0.263 94 G C 1.182 176.138 174.900 0.093 0.000 0.977 94 G CA 1.217 46.355 45.100 0.064 0.000 0.659 94 G HN 1.547 nan 8.290 nan 0.000 0.533 95 A N 1.027 123.950 122.820 0.171 0.000 2.019 95 A HA 0.073 4.393 4.320 0.000 0.000 0.219 95 A C 2.033 179.790 177.584 0.287 0.000 1.164 95 A CA 2.150 54.371 52.037 0.306 0.000 0.644 95 A CB -0.333 18.823 19.000 0.259 0.000 0.805 95 A HN 0.909 nan 8.150 nan 0.000 0.449 96 D N -0.771 119.750 120.400 0.202 0.000 2.363 96 D HA -0.076 4.565 4.640 0.000 0.000 0.226 96 D C 1.520 177.974 176.300 0.258 0.000 1.020 96 D CA 0.376 54.524 54.000 0.248 0.000 0.892 96 D CB -0.378 40.574 40.800 0.254 0.000 0.900 96 D HN 0.515 nan 8.370 nan 0.000 0.531 97 R N -0.413 120.083 120.500 -0.008 0.000 2.189 97 R HA 0.268 4.608 4.340 0.000 0.000 0.203 97 R C 0.656 176.866 176.300 -0.151 0.000 1.012 97 R CA -0.203 55.708 56.100 -0.316 0.000 1.015 97 R CB 0.333 30.184 30.300 -0.748 0.000 0.938 97 R HN 0.143 nan 8.270 nan 0.000 0.472 98 L N 3.310 124.510 121.223 -0.039 0.000 2.433 98 L HA 0.171 4.511 4.340 0.000 0.000 0.275 98 L C 0.325 177.163 176.870 -0.054 0.000 1.128 98 L CA 0.408 55.194 54.840 -0.090 0.000 0.875 98 L CB 0.440 42.448 42.059 -0.085 0.000 1.171 98 L HN 0.153 nan 8.230 nan 0.000 0.463 99 M N 1.268 120.805 119.600 -0.106 0.000 2.924 99 M HA 0.547 5.028 4.480 0.000 0.000 0.271 99 M C -0.482 175.759 176.300 -0.099 0.000 1.280 99 M CA -0.887 54.377 55.300 -0.059 0.000 0.813 99 M CB 2.090 34.705 32.600 0.024 0.000 1.658 99 M HN 0.346 nan 8.290 nan 0.000 0.467 100 T N -2.002 112.515 114.554 -0.061 0.000 2.849 100 T HA 0.248 4.598 4.350 0.000 0.000 0.284 100 T C 0.740 175.410 174.700 -0.051 0.000 1.004 100 T CA 0.037 62.097 62.100 -0.066 0.000 1.021 100 T CB 1.552 70.394 68.868 -0.042 0.000 1.013 100 T HN 0.859 nan 8.240 nan 0.000 0.527 101 E N 0.679 120.845 120.200 -0.057 0.000 2.085 101 E HA -0.200 4.150 4.350 0.000 0.000 0.194 101 E C 2.245 178.815 176.600 -0.050 0.000 0.994 101 E CA 1.565 57.934 56.400 -0.051 0.000 0.801 101 E CB -0.250 29.419 29.700 -0.050 0.000 0.743 101 E HN 0.737 nan 8.360 nan 0.000 0.453 102 R N -0.615 119.856 120.500 -0.049 0.000 2.066 102 R HA -0.114 4.226 4.340 0.000 0.000 0.232 102 R C 2.576 178.822 176.300 -0.091 0.000 1.131 102 R CA 1.541 57.602 56.100 -0.065 0.000 0.955 102 R CB -0.923 29.349 30.300 -0.047 0.000 0.851 102 R HN 0.422 nan 8.270 nan 0.000 0.432 103 C N 1.022 120.301 119.300 -0.035 0.000 2.429 103 C HA -0.055 4.405 4.460 0.000 0.000 0.277 103 C C 2.671 177.666 174.990 0.009 0.000 1.262 103 C CA 1.066 60.097 59.018 0.021 0.000 1.733 103 C CB -0.781 27.017 27.740 0.096 0.000 2.010 103 C HN 0.538 nan 8.230 nan 0.000 0.483 104 K N 0.264 120.663 120.400 -0.002 0.000 2.026 104 K HA -0.207 4.113 4.320 0.000 0.000 0.208 104 K C 1.995 178.580 176.600 -0.025 0.000 1.048 104 K CA 2.059 58.352 56.287 0.009 0.000 0.929 104 K CB -0.310 32.185 32.500 -0.008 0.000 0.713 104 K HN 0.416 nan 8.250 nan 0.000 0.439 105 E N 0.536 120.694 120.200 -0.069 0.000 2.049 105 E HA -0.191 4.159 4.350 0.000 0.000 0.198 105 E C 2.055 178.567 176.600 -0.146 0.000 1.007 105 E CA 1.618 57.962 56.400 -0.093 0.000 0.809 105 E CB 0.020 29.656 29.700 -0.106 0.000 0.749 105 E HN 0.149 nan 8.360 nan 0.000 0.450 106 R N -0.587 119.737 120.500 -0.294 0.000 2.073 106 R HA 0.013 4.353 4.340 0.000 0.000 0.229 106 R C 2.376 178.523 176.300 -0.254 0.000 1.120 106 R CA 0.761 56.542 56.100 -0.532 0.000 0.967 106 R CB -0.941 28.520 30.300 -1.398 0.000 0.862 106 R HN 0.144 nan 8.270 nan 0.000 0.436 107 V N 1.273 121.183 119.914 -0.007 0.000 2.358 107 V HA -0.234 3.886 4.120 0.000 0.000 0.246 107 V C 1.221 177.380 176.094 0.108 0.000 1.047 107 V CA 1.854 64.299 62.300 0.240 0.000 1.035 107 V CB -0.337 31.641 31.823 0.259 0.000 0.658 107 V HN 0.343 nan 8.190 nan 0.000 0.452 108 N N 0.736 119.466 118.700 0.051 0.000 2.188 108 N HA -0.070 4.670 4.740 0.000 0.000 0.184 108 N C 1.809 177.332 175.510 0.022 0.000 1.018 108 N CA 1.628 54.703 53.050 0.040 0.000 0.858 108 N CB -0.604 37.900 38.487 0.028 0.000 0.989 108 N HN 0.553 nan 8.380 nan 0.000 0.426 109 A N 0.903 123.719 122.820 -0.007 0.000 1.898 109 A HA -0.063 4.257 4.320 0.000 0.000 0.216 109 A C 2.169 179.763 177.584 0.016 0.000 1.181 109 A CA 0.944 52.973 52.037 -0.013 0.000 0.620 109 A CB -0.693 18.277 19.000 -0.050 0.000 0.819 109 A HN 0.245 nan 8.150 nan 0.000 0.442 110 L N -0.233 121.023 121.223 0.055 0.000 2.141 110 L HA -0.004 4.337 4.340 0.000 0.000 0.209 110 L C 2.535 179.445 176.870 0.067 0.000 1.094 110 L CA 2.006 56.904 54.840 0.095 0.000 0.763 110 L CB -0.821 41.371 42.059 0.222 0.000 0.908 110 L HN 0.331 nan 8.230 nan 0.000 0.437 111 A N 0.034 122.890 122.820 0.059 0.000 1.877 111 A HA -0.167 4.153 4.320 0.000 0.000 0.216 111 A C 2.156 179.764 177.584 0.039 0.000 1.186 111 A CA 1.916 53.980 52.037 0.046 0.000 0.620 111 A CB -0.744 18.283 19.000 0.044 0.000 0.822 111 A HN 0.424 nan 8.150 nan 0.000 0.443 112 I N 0.190 120.777 120.570 0.028 0.000 2.151 112 I HA -0.306 3.864 4.170 0.000 0.000 0.243 112 I C 2.963 179.080 176.117 -0.000 0.000 1.080 112 I CA 1.626 62.934 61.300 0.014 0.000 1.339 112 I CB -1.741 36.262 38.000 0.005 0.000 1.039 112 I HN 0.379 nan 8.210 nan 0.000 0.409 113 A N 0.734 123.550 122.820 -0.007 0.000 1.883 113 A HA -0.169 4.151 4.320 0.000 0.000 0.217 113 A C 2.583 180.126 177.584 -0.068 0.000 1.186 113 A CA 2.120 54.132 52.037 -0.042 0.000 0.624 113 A CB -1.076 17.905 19.000 -0.031 0.000 0.822 113 A HN 0.254 nan 8.150 nan 0.000 0.444 114 V N -0.268 119.648 119.914 0.004 0.000 2.287 114 V HA -0.352 3.768 4.120 0.000 0.000 0.248 114 V C 2.657 178.813 176.094 0.103 0.000 1.053 114 V CA 2.423 64.777 62.300 0.090 0.000 1.027 114 V CB -0.698 31.235 31.823 0.184 0.000 0.646 114 V HN 0.594 nan 8.190 nan 0.000 0.447 115 M N -0.032 119.609 119.600 0.068 0.000 2.065 115 M HA -0.194 4.287 4.480 0.000 0.000 0.259 115 M C 2.115 178.428 176.300 0.022 0.000 1.069 115 M CA 1.972 57.310 55.300 0.064 0.000 1.110 115 M CB -0.620 32.007 32.600 0.045 0.000 1.328 115 M HN 0.334 nan 8.290 nan 0.000 0.405 116 N N -0.019 118.664 118.700 -0.028 0.000 2.289 116 N HA -0.154 4.586 4.740 0.000 0.000 0.184 116 N C 1.494 176.921 175.510 -0.138 0.000 1.016 116 N CA 1.247 54.258 53.050 -0.065 0.000 0.872 116 N CB -0.268 38.177 38.487 -0.070 0.000 0.973 116 N HN 0.284 nan 8.380 nan 0.000 0.433 117 M N -1.129 118.318 119.600 -0.254 0.000 2.248 117 M HA 0.047 4.527 4.480 0.000 0.000 0.265 117 M C -0.592 175.381 176.300 -0.544 0.000 1.079 117 M CA 0.943 55.902 55.300 -0.568 0.000 1.150 117 M CB 0.375 32.330 32.600 -1.075 0.000 1.366 117 M HN -0.004 nan 8.290 nan 0.000 0.433 118 W N 1.585 122.888 121.300 0.005 0.000 2.517 118 W HA 0.391 5.051 4.660 0.000 0.000 0.301 118 W C -2.593 173.930 176.519 0.007 0.000 1.002 118 W CA -2.858 54.491 57.345 0.006 0.000 1.415 118 W CB -0.269 29.196 29.460 0.009 0.000 1.275 118 W HN -0.026 nan 8.180 nan 0.000 0.413 119 P HA 0.002 nan 4.420 nan 0.000 0.255 119 P C 1.057 178.425 177.300 0.113 0.000 1.161 119 P CA 2.091 65.259 63.100 0.114 0.000 0.768 119 P CB 0.212 31.963 31.700 0.084 0.000 0.746 120 G N 1.509 110.364 108.800 0.092 0.000 2.179 120 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 120 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 120 G C 0.155 175.102 174.900 0.077 0.000 0.977 120 G CA -0.077 45.066 45.100 0.072 0.000 0.641 120 G HN 0.529 nan 8.290 nan 0.000 0.533 121 V N 0.616 120.603 119.914 0.120 0.000 2.617 121 V HA 0.775 4.896 4.120 0.000 0.000 0.298 121 V C 0.685 176.851 176.094 0.119 0.000 1.048 121 V CA -0.546 61.821 62.300 0.111 0.000 0.964 121 V CB 1.662 33.574 31.823 0.149 0.000 1.004 121 V HN 0.393 nan 8.190 nan 0.000 0.466 122 R N 1.870 122.416 120.500 0.075 0.000 2.795 122 R HA 0.531 4.871 4.340 0.000 0.000 0.275 122 R C -1.275 175.043 176.300 0.030 0.000 0.981 122 R CA -1.125 55.012 56.100 0.062 0.000 0.917 122 R CB 2.093 32.417 30.300 0.040 0.000 1.202 122 R HN 0.550 nan 8.270 nan 0.000 0.469 123 L N 2.196 123.430 121.223 0.018 0.000 2.525 123 L HA 0.116 4.456 4.340 0.000 0.000 0.278 123 L C -0.166 176.632 176.870 -0.120 0.000 1.218 123 L CA 1.047 55.861 54.840 -0.043 0.000 0.878 123 L CB 0.157 42.191 42.059 -0.042 0.000 1.127 123 L HN 0.519 nan 8.230 nan 0.000 0.492 124 R N 3.826 124.230 120.500 -0.160 0.000 2.502 124 R HA 0.583 4.923 4.340 0.000 0.000 0.300 124 R C -1.854 174.296 176.300 -0.250 0.000 0.984 124 R CA -0.712 55.269 56.100 -0.197 0.000 0.882 124 R CB 1.440 31.671 30.300 -0.116 0.000 1.180 124 R HN 0.509 nan 8.270 nan 0.000 0.444 125 V N 4.563 124.257 119.914 -0.368 0.000 2.383 125 V HA 0.166 4.286 4.120 0.000 0.000 0.275 125 V C 1.175 177.174 176.094 -0.159 0.000 1.036 125 V CA -0.095 62.015 62.300 -0.317 0.000 0.889 125 V CB 1.372 32.879 31.823 -0.526 0.000 0.985 125 V HN 1.035 nan 8.190 nan 0.000 0.459 126 T N 0.999 115.483 114.554 -0.116 0.000 3.037 126 T HA 0.234 4.584 4.350 0.000 0.000 0.251 126 T C 0.358 175.025 174.700 -0.055 0.000 1.079 126 T CA 0.192 62.244 62.100 -0.079 0.000 1.067 126 T CB 0.355 69.157 68.868 -0.109 0.000 0.948 126 T HN 0.573 nan 8.240 nan 0.000 0.496 127 E N -1.059 119.121 120.200 -0.034 0.000 2.381 127 E HA 0.571 4.921 4.350 0.000 0.000 0.286 127 E C -0.078 176.599 176.600 0.129 0.000 0.960 127 E CA -0.271 56.141 56.400 0.019 0.000 0.793 127 E CB 1.099 30.750 29.700 -0.082 0.000 1.225 127 E HN 0.112 nan 8.360 nan 0.000 0.420 128 G N 2.415 111.335 108.800 0.199 0.000 2.665 128 G HA2 0.157 4.117 3.960 0.000 0.000 0.204 128 G HA3 0.157 4.117 3.960 0.000 0.000 0.204 128 G C -1.097 174.010 174.900 0.345 0.000 1.883 128 G CA -0.320 44.945 45.100 0.275 0.000 0.734 128 G HN 0.449 nan 8.290 nan 0.000 0.811 129 W N 2.632 124.002 121.300 0.117 0.000 2.266 129 W HA 0.593 5.253 4.660 -0.000 0.000 0.317 129 W C -1.074 175.502 176.519 0.096 0.000 1.310 129 W CA -0.879 56.527 57.345 0.102 0.000 1.207 129 W CB 1.089 30.621 29.460 0.120 0.000 1.199 129 W HN 0.240 nan 8.180 nan 0.000 0.544 130 D N 4.133 124.245 120.400 -0.481 0.000 2.308 130 D HA 0.114 4.754 4.640 0.000 0.000 0.242 130 D C 0.522 176.346 176.300 -0.794 0.000 1.059 130 D CA -0.282 53.420 54.000 -0.498 0.000 0.830 130 D CB 1.362 42.004 40.800 -0.263 0.000 1.161 130 D HN 0.655 nan 8.370 nan 0.000 0.494 131 E N 1.952 121.677 120.200 -0.792 0.000 2.511 131 E HA 0.074 4.424 4.350 0.000 0.000 0.209 131 E C -0.378 176.044 176.600 -0.297 0.000 0.986 131 E CA -0.203 55.790 56.400 -0.678 0.000 0.974 131 E CB 0.297 29.478 29.700 -0.865 0.000 1.030 131 E HN 0.262 nan 8.360 nan 0.000 0.490 132 D N 1.587 121.823 120.400 -0.273 0.000 2.587 132 D HA 0.117 4.757 4.640 0.000 0.000 0.233 132 D C 0.633 176.666 176.300 -0.446 0.000 1.213 132 D CA 0.351 54.138 54.000 -0.354 0.000 0.827 132 D CB 0.596 41.128 40.800 -0.446 0.000 1.006 132 D HN 0.366 nan 8.370 nan 0.000 0.490 133 G N 1.914 110.649 108.800 -0.109 0.000 2.416 133 G HA2 -0.310 3.650 3.960 0.000 0.000 0.301 133 G HA3 -0.310 3.650 3.960 0.000 0.000 0.301 133 G C 0.653 175.573 174.900 0.035 0.000 0.985 133 G CA 0.148 45.292 45.100 0.072 0.000 0.934 133 G HN 0.493 nan 8.290 nan 0.000 0.513 134 H N -0.902 118.240 119.070 0.120 0.000 2.536 134 H HA 0.201 4.757 4.556 0.000 0.000 0.276 134 H C 0.849 176.054 175.328 -0.204 0.000 1.019 134 H CA 0.705 56.721 56.048 -0.053 0.000 1.159 134 H CB 0.408 30.079 29.762 -0.151 0.000 1.373 134 H HN 0.722 nan 8.280 nan 0.000 0.584 135 H N -0.871 118.248 119.070 0.080 0.000 2.865 135 H HA 0.534 5.090 4.556 0.000 0.000 0.372 135 H C -0.211 175.237 175.328 0.200 0.000 1.173 135 H CA -0.450 55.590 56.048 -0.013 0.000 1.147 135 H CB 1.403 30.915 29.762 -0.415 0.000 1.805 135 H HN 0.201 nan 8.280 nan 0.000 0.553 136 A N 1.456 124.436 122.820 0.266 0.000 2.520 136 A HA 0.024 4.344 4.320 0.000 0.000 0.235 136 A C 0.342 178.106 177.584 0.300 0.000 1.065 136 A CA -0.181 51.987 52.037 0.218 0.000 0.764 136 A CB -0.024 19.063 19.000 0.146 0.000 1.002 136 A HN 0.758 nan 8.150 nan 0.000 0.502 137 Q N 0.707 120.622 119.800 0.193 0.000 2.349 137 Q HA 0.050 4.390 4.340 0.000 0.000 0.287 137 Q C -0.552 175.534 176.000 0.144 0.000 1.044 137 Q CA 0.852 56.740 55.803 0.143 0.000 0.918 137 Q CB 0.150 28.922 28.738 0.056 0.000 1.242 137 Q HN 0.780 nan 8.270 nan 0.000 0.405 138 D N 1.100 121.586 120.400 0.144 0.000 3.041 138 D HA -0.161 4.479 4.640 0.000 0.000 0.220 138 D C -0.664 175.738 176.300 0.169 0.000 1.157 138 D CA 1.265 55.341 54.000 0.126 0.000 0.876 138 D CB -1.395 39.435 40.800 0.051 0.000 1.107 138 D HN 0.431 nan 8.370 nan 0.000 0.422 139 S N -0.439 115.439 115.700 0.295 0.000 2.565 139 S HA 0.342 4.813 4.470 0.000 0.000 0.276 139 S C 1.563 176.279 174.600 0.193 0.000 1.326 139 S CA -0.605 57.727 58.200 0.221 0.000 1.045 139 S CB 0.755 64.057 63.200 0.170 0.000 0.918 139 S HN 0.260 nan 8.310 nan 0.000 0.505 140 L N 4.316 125.609 121.223 0.116 0.000 2.552 140 L HA 0.037 4.377 4.340 0.000 0.000 0.227 140 L C 1.792 178.659 176.870 -0.005 0.000 1.146 140 L CA 0.391 55.270 54.840 0.067 0.000 0.858 140 L CB -0.499 41.584 42.059 0.041 0.000 0.969 140 L HN 0.790 nan 8.230 nan 0.000 0.451 141 H N -1.206 117.820 119.070 -0.073 0.000 2.521 141 H HA -0.109 4.447 4.556 0.000 0.000 0.286 141 H C 1.467 176.740 175.328 -0.091 0.000 1.034 141 H CA 1.146 57.075 56.048 -0.198 0.000 1.278 141 H CB 0.177 29.531 29.762 -0.680 0.000 1.386 141 H HN 0.341 nan 8.280 nan 0.000 0.567 142 Y N 0.924 121.322 120.300 0.163 0.000 2.578 142 Y HA -0.022 4.529 4.550 0.000 0.000 0.297 142 Y C 1.390 177.528 175.900 0.397 0.000 1.176 142 Y CA 0.554 58.776 58.100 0.205 0.000 1.315 142 Y CB 0.383 38.920 38.460 0.129 0.000 1.031 142 Y HN 0.297 nan 8.280 nan 0.000 0.524 143 E N -2.015 118.454 120.200 0.448 0.000 2.641 143 E HA 0.258 4.608 4.350 0.000 0.000 0.224 143 E C 1.299 177.996 176.600 0.162 0.000 0.951 143 E CA 0.434 57.009 56.400 0.290 0.000 1.102 143 E CB 0.906 30.716 29.700 0.183 0.000 1.091 143 E HN 0.265 nan 8.360 nan 0.000 0.507 144 G N 2.609 111.540 108.800 0.219 0.000 2.143 144 G HA2 -0.317 3.644 3.960 0.000 0.000 0.248 144 G HA3 -0.317 3.644 3.960 0.000 0.000 0.248 144 G C 0.773 175.702 174.900 0.047 0.000 0.991 144 G CA 0.232 45.377 45.100 0.076 0.000 0.689 144 G HN 0.198 nan 8.290 nan 0.000 0.522 145 R N -0.462 120.065 120.500 0.045 0.000 2.508 145 R HA 0.564 4.904 4.340 0.000 0.000 0.300 145 R C 0.625 176.909 176.300 -0.027 0.000 0.970 145 R CA 0.684 56.800 56.100 0.027 0.000 1.102 145 R CB 1.032 31.357 30.300 0.042 0.000 1.246 145 R HN 0.752 nan 8.270 nan 0.000 0.539 146 A N 1.347 124.072 122.820 -0.159 0.000 2.422 146 A HA 0.687 5.008 4.320 0.000 0.000 0.302 146 A C -1.056 176.267 177.584 -0.435 0.000 1.041 146 A CA -0.581 51.191 52.037 -0.442 0.000 0.708 146 A CB 1.373 19.875 19.000 -0.830 0.000 1.257 146 A HN 0.105 nan 8.150 nan 0.000 0.414 147 L N 1.761 122.753 121.223 -0.384 0.000 2.381 147 L HA 0.492 4.832 4.340 0.000 0.000 0.268 147 L C -1.157 175.599 176.870 -0.190 0.000 0.997 147 L CA -1.009 53.722 54.840 -0.182 0.000 0.818 147 L CB 2.339 44.311 42.059 -0.144 0.000 1.310 147 L HN 0.581 nan 8.230 nan 0.000 0.416 148 D N 3.541 123.933 120.400 -0.013 0.000 2.198 148 D HA 0.607 5.247 4.640 0.000 0.000 0.245 148 D C -0.392 175.825 176.300 -0.137 0.000 1.079 148 D CA -0.009 53.951 54.000 -0.065 0.000 0.854 148 D CB 2.264 42.926 40.800 -0.229 0.000 1.148 148 D HN 0.407 nan 8.370 nan 0.000 0.456 149 I N -1.652 118.826 120.570 -0.154 0.000 2.934 149 I HA 0.746 4.917 4.170 0.000 0.000 0.306 149 I C -0.313 175.619 176.117 -0.308 0.000 1.110 149 I CA -0.744 60.422 61.300 -0.223 0.000 1.019 149 I CB 2.559 40.410 38.000 -0.247 0.000 1.227 149 I HN 0.298 nan 8.210 nan 0.000 0.434 150 T N -0.526 113.831 114.554 -0.328 0.000 2.812 150 T HA 0.566 4.916 4.350 0.000 0.000 0.294 150 T C -0.054 174.489 174.700 -0.262 0.000 1.159 150 T CA -0.344 61.455 62.100 -0.501 0.000 1.008 150 T CB 1.450 70.136 68.868 -0.304 0.000 1.289 150 T HN 0.932 nan 8.240 nan 0.000 0.514 151 T N -0.844 113.623 114.554 -0.146 0.000 2.882 151 T HA 0.404 4.754 4.350 0.000 0.000 0.287 151 T C 1.514 176.200 174.700 -0.023 0.000 1.014 151 T CA 0.025 62.093 62.100 -0.053 0.000 1.049 151 T CB 0.943 69.740 68.868 -0.119 0.000 1.001 151 T HN 1.013 nan 8.240 nan 0.000 0.525 152 S N 0.339 116.023 115.700 -0.026 0.000 2.461 152 S HA -0.074 4.397 4.470 0.000 0.000 0.228 152 S C 1.281 175.874 174.600 -0.012 0.000 1.005 152 S CA 0.578 58.769 58.200 -0.015 0.000 0.942 152 S CB -0.503 62.694 63.200 -0.004 0.000 0.776 152 S HN 0.900 nan 8.310 nan 0.000 0.514 153 D N 0.996 121.377 120.400 -0.031 0.000 2.355 153 D HA -0.009 4.632 4.640 0.000 0.000 0.218 153 D C 0.685 176.965 176.300 -0.033 0.000 1.004 153 D CA -0.032 53.944 54.000 -0.041 0.000 0.880 153 D CB -0.743 40.011 40.800 -0.076 0.000 0.911 153 D HN 0.376 nan 8.370 nan 0.000 0.528 154 R N -0.239 120.267 120.500 0.010 0.000 3.525 154 R HA -0.166 4.174 4.340 0.000 0.000 0.276 154 R C -0.822 175.443 176.300 -0.060 0.000 1.116 154 R CA 0.855 56.988 56.100 0.056 0.000 0.745 154 R CB -1.972 28.349 30.300 0.036 0.000 1.185 154 R HN 0.209 nan 8.270 nan 0.000 0.454 155 D N 0.265 120.588 120.400 -0.127 0.000 2.352 155 D HA 0.095 4.735 4.640 0.000 0.000 0.245 155 D C 1.031 177.017 176.300 -0.524 0.000 1.224 155 D CA -0.152 53.691 54.000 -0.262 0.000 0.879 155 D CB 0.651 41.295 40.800 -0.260 0.000 1.057 155 D HN 0.186 nan 8.370 nan 0.000 0.491 156 R N 2.724 122.821 120.500 -0.672 0.000 2.189 156 R HA -0.047 4.293 4.340 0.000 0.000 0.223 156 R C 1.294 177.215 176.300 -0.633 0.000 1.092 156 R CA 0.475 55.904 56.100 -1.118 0.000 0.989 156 R CB 0.091 30.005 30.300 -0.644 0.000 0.876 156 R HN 0.465 nan 8.270 nan 0.000 0.457 157 N N 1.224 119.717 118.700 -0.345 0.000 2.289 157 N HA -0.156 4.584 4.740 0.000 0.000 0.184 157 N C 1.135 176.569 175.510 -0.127 0.000 1.016 157 N CA 1.150 54.098 53.050 -0.171 0.000 0.872 157 N CB -0.029 38.387 38.487 -0.118 0.000 0.973 157 N HN 0.278 nan 8.380 nan 0.000 0.433 158 K N -0.035 120.235 120.400 -0.218 0.000 2.439 158 K HA -0.038 4.282 4.320 0.000 0.000 0.197 158 K C 1.141 177.788 176.600 0.079 0.000 1.041 158 K CA 0.399 56.584 56.287 -0.169 0.000 0.970 158 K CB -0.007 32.110 32.500 -0.638 0.000 0.773 158 K HN 0.174 nan 8.250 nan 0.000 0.479 159 Y N 0.278 120.454 120.300 -0.206 0.000 2.293 159 Y HA -0.038 4.512 4.550 0.000 0.000 0.291 159 Y C 2.481 178.046 175.900 -0.558 0.000 1.137 159 Y CA 0.705 58.593 58.100 -0.353 0.000 1.202 159 Y CB -1.106 37.118 38.460 -0.394 0.000 0.990 159 Y HN 0.092 nan 8.280 nan 0.000 0.537 160 G N -0.234 108.396 108.800 -0.283 0.000 2.404 160 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 160 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 160 G C 1.715 176.604 174.900 -0.018 0.000 1.174 160 G CA 0.794 45.778 45.100 -0.194 0.000 0.780 160 G HN 0.335 nan 8.290 nan 0.000 0.537 161 L N 0.315 121.598 121.223 0.100 0.000 2.093 161 L HA 0.133 4.473 4.340 0.000 0.000 0.208 161 L C 2.520 179.501 176.870 0.185 0.000 1.085 161 L CA 1.339 56.284 54.840 0.174 0.000 0.755 161 L CB -0.675 41.577 42.059 0.322 0.000 0.904 161 L HN 0.193 nan 8.230 nan 0.000 0.435 162 L N -0.106 121.260 121.223 0.239 0.000 2.043 162 L HA -0.169 4.171 4.340 0.000 0.000 0.212 162 L C 2.479 179.351 176.870 0.004 0.000 1.075 162 L CA 2.126 57.062 54.840 0.159 0.000 0.752 162 L CB -1.004 41.081 42.059 0.044 0.000 0.891 162 L HN 0.288 nan 8.230 nan 0.000 0.432 163 A N -0.390 122.384 122.820 -0.077 0.000 1.858 163 A HA -0.266 4.054 4.320 0.000 0.000 0.216 163 A C 2.411 179.984 177.584 -0.018 0.000 1.190 163 A CA 1.826 53.810 52.037 -0.088 0.000 0.617 163 A CB -0.717 18.214 19.000 -0.116 0.000 0.827 163 A HN 0.474 nan 8.150 nan 0.000 0.443 164 R N 0.264 120.768 120.500 0.008 0.000 2.113 164 R HA -0.139 4.201 4.340 0.000 0.000 0.244 164 R C 1.896 178.210 176.300 0.024 0.000 1.142 164 R CA 2.106 58.219 56.100 0.021 0.000 0.953 164 R CB -1.121 29.194 30.300 0.024 0.000 0.860 164 R HN 0.543 nan 8.270 nan 0.000 0.438 165 L N -0.354 120.881 121.223 0.020 0.000 2.042 165 L HA -0.138 4.202 4.340 0.000 0.000 0.210 165 L C 2.508 179.421 176.870 0.073 0.000 1.076 165 L CA 1.457 56.310 54.840 0.021 0.000 0.749 165 L CB -0.757 41.305 42.059 0.004 0.000 0.893 165 L HN 0.359 nan 8.230 nan 0.000 0.432 166 A N -0.333 122.539 122.820 0.087 0.000 1.978 166 A HA -0.134 4.186 4.320 0.000 0.000 0.220 166 A C 2.306 180.045 177.584 0.259 0.000 1.170 166 A CA 1.758 53.919 52.037 0.206 0.000 0.636 166 A CB -0.664 18.337 19.000 0.003 0.000 0.810 166 A HN 0.234 nan 8.150 nan 0.000 0.448 167 V N 0.050 120.042 119.914 0.130 0.000 2.323 167 V HA -0.162 3.958 4.120 0.000 0.000 0.244 167 V C 2.464 178.609 176.094 0.085 0.000 1.041 167 V CA 1.847 64.215 62.300 0.113 0.000 1.025 167 V CB -0.757 31.106 31.823 0.067 0.000 0.656 167 V HN 0.474 nan 8.190 nan 0.000 0.451 168 E N 0.909 121.143 120.200 0.057 0.000 2.130 168 E HA -0.217 4.133 4.350 0.000 0.000 0.196 168 E C 2.234 178.848 176.600 0.024 0.000 0.998 168 E CA 1.636 58.053 56.400 0.029 0.000 0.806 168 E CB -0.602 29.103 29.700 0.009 0.000 0.738 168 E HN 0.589 nan 8.360 nan 0.000 0.459 169 A N -0.080 122.769 122.820 0.048 0.000 2.168 169 A HA 0.195 4.515 4.320 0.000 0.000 0.215 169 A C 1.623 179.170 177.584 -0.061 0.000 1.152 169 A CA 1.237 53.278 52.037 0.007 0.000 0.716 169 A CB -0.264 18.771 19.000 0.060 0.000 0.794 169 A HN 0.299 nan 8.150 nan 0.000 0.465 170 G N -1.956 106.844 108.800 0.001 0.000 2.165 170 G HA2 -0.204 3.756 3.960 0.000 0.000 0.226 170 G HA3 -0.204 3.756 3.960 0.000 0.000 0.226 170 G C -0.161 174.709 174.900 -0.050 0.000 1.035 170 G CA -0.192 44.894 45.100 -0.023 0.000 0.744 170 G HN 0.256 nan 8.290 nan 0.000 0.501 171 F N 1.154 121.122 119.950 0.030 0.000 2.484 171 F HA 0.268 4.795 4.527 0.000 0.000 0.360 171 F C 1.655 177.507 175.800 0.087 0.000 1.101 171 F CA 0.097 58.126 58.000 0.047 0.000 1.251 171 F CB 0.727 39.749 39.000 0.036 0.000 1.132 171 F HN 0.095 nan 8.300 nan 0.000 0.570 172 D N 1.823 122.403 120.400 0.299 0.000 2.264 172 D HA -0.158 4.482 4.640 0.000 0.000 0.208 172 D C -0.204 176.318 176.300 0.371 0.000 0.966 172 D CA 1.260 55.411 54.000 0.251 0.000 0.864 172 D CB 0.140 41.052 40.800 0.186 0.000 0.933 172 D HN 0.456 nan 8.370 nan 0.000 0.499 173 W N 0.512 121.920 121.300 0.180 0.000 3.259 173 W HA 0.361 5.021 4.660 0.000 0.000 0.331 173 W C -1.766 174.866 176.519 0.188 0.000 1.144 173 W CA -0.662 56.788 57.345 0.173 0.000 1.227 173 W CB 1.261 30.811 29.460 0.150 0.000 1.371 173 W HN -0.482 nan 8.180 nan 0.000 0.491 174 V N 6.793 126.572 119.914 -0.225 0.000 2.525 174 V HA 0.359 4.479 4.120 0.000 0.000 0.299 174 V C -1.661 174.197 176.094 -0.394 0.000 1.034 174 V CA -0.874 61.291 62.300 -0.225 0.000 0.863 174 V CB 1.561 33.337 31.823 -0.079 0.000 0.999 174 V HN 0.303 nan 8.190 nan 0.000 0.423 175 Y N 5.577 125.585 120.300 -0.486 0.000 2.326 175 Y HA 0.455 5.005 4.550 0.000 0.000 0.329 175 Y C -0.866 174.988 175.900 -0.076 0.000 0.973 175 Y CA -2.019 55.829 58.100 -0.420 0.000 1.162 175 Y CB 1.348 39.358 38.460 -0.749 0.000 1.147 175 Y HN 0.689 nan 8.280 nan 0.000 0.456 176 Y N 6.773 126.998 120.300 -0.125 0.000 2.530 176 Y HA 0.187 4.737 4.550 0.000 0.000 0.340 176 Y C 1.080 176.644 175.900 -0.561 0.000 1.247 176 Y CA -0.524 57.439 58.100 -0.230 0.000 1.727 176 Y CB -0.274 38.143 38.460 -0.071 0.000 1.613 176 Y HN 0.802 nan 8.280 nan 0.000 0.464 177 E N 1.329 121.128 120.200 -0.667 0.000 2.371 177 E HA 0.107 4.457 4.350 0.000 0.000 0.194 177 E C -0.221 175.964 176.600 -0.691 0.000 1.012 177 E CA 0.670 56.301 56.400 -1.282 0.000 0.860 177 E CB 0.150 29.131 29.700 -1.198 0.000 0.811 177 E HN 0.352 nan 8.360 nan 0.000 0.502 178 S N -1.938 113.510 115.700 -0.420 0.000 2.611 178 S HA 0.374 4.844 4.470 0.000 0.000 0.268 178 S C 0.170 174.852 174.600 0.137 0.000 1.156 178 S CA -0.857 57.230 58.200 -0.190 0.000 0.817 178 S CB 1.098 64.139 63.200 -0.265 0.000 1.122 178 S HN 0.058 nan 8.310 nan 0.000 0.466 179 R N 0.220 120.881 120.500 0.268 0.000 2.148 179 R HA 0.098 4.438 4.340 0.000 0.000 0.227 179 R C 0.653 177.132 176.300 0.299 0.000 1.103 179 R CA 1.064 57.344 56.100 0.301 0.000 0.983 179 R CB -0.243 30.126 30.300 0.115 0.000 0.874 179 R HN 0.625 nan 8.270 nan 0.000 0.451 180 N N 0.046 118.886 118.700 0.234 0.000 2.280 180 N HA -0.018 4.722 4.740 0.000 0.000 0.192 180 N C -0.512 175.217 175.510 0.365 0.000 1.109 180 N CA 0.366 53.608 53.050 0.320 0.000 0.855 180 N CB 0.586 39.196 38.487 0.204 0.000 0.974 180 N HN 0.432 nan 8.380 nan 0.000 0.482 181 H N -2.983 116.188 119.070 0.169 0.000 3.024 181 H HA 0.278 4.834 4.556 0.000 0.000 0.324 181 H C -1.662 173.628 175.328 -0.064 0.000 1.347 181 H CA -0.630 55.378 56.048 -0.066 0.000 1.182 181 H CB 0.650 30.374 29.762 -0.064 0.000 1.889 181 H HN -0.366 nan 8.280 nan 0.000 0.528 182 V N 1.720 121.576 119.914 -0.097 0.000 2.532 182 V HA 0.198 4.318 4.120 0.000 0.000 0.295 182 V C -0.211 175.931 176.094 0.080 0.000 1.041 182 V CA -0.510 61.731 62.300 -0.097 0.000 0.926 182 V CB 1.216 32.895 31.823 -0.241 0.000 0.992 182 V HN 0.890 nan 8.190 nan 0.000 0.457 183 H N 3.491 122.555 119.070 -0.011 0.000 2.481 183 H HA 0.715 5.271 4.556 0.000 0.000 0.333 183 H C -0.739 174.575 175.328 -0.025 0.000 1.066 183 H CA -0.538 55.561 56.048 0.085 0.000 1.209 183 H CB 1.643 31.544 29.762 0.233 0.000 1.445 183 H HN 0.571 nan 8.280 nan 0.000 0.488 184 V N 2.945 122.569 119.914 -0.482 0.000 2.823 184 V HA 0.862 4.982 4.120 0.000 0.000 0.312 184 V C -0.532 175.337 176.094 -0.375 0.000 1.072 184 V CA -0.180 61.852 62.300 -0.447 0.000 0.937 184 V CB 1.463 32.698 31.823 -0.980 0.000 1.013 184 V HN 0.972 nan 8.190 nan 0.000 0.430 185 S N 2.115 117.835 115.700 0.034 0.000 2.671 185 S HA 0.960 5.430 4.470 0.000 0.000 0.277 185 S C -0.703 174.097 174.600 0.333 0.000 1.165 185 S CA -0.154 58.141 58.200 0.159 0.000 0.822 185 S CB 1.526 64.847 63.200 0.202 0.000 1.150 185 S HN 2.417 nan 8.310 nan 0.000 0.479 186 V N -1.848 118.201 119.914 0.226 0.000 3.078 186 V HA 0.685 4.805 4.120 0.000 0.000 0.311 186 V C -0.527 175.626 176.094 0.098 0.000 1.138 186 V CA -1.300 61.105 62.300 0.175 0.000 1.007 186 V CB 1.222 33.117 31.823 0.121 0.000 1.045 186 V HN 1.071 nan 8.190 nan 0.000 0.432 187 K N 1.396 121.840 120.400 0.072 0.000 2.455 187 K HA 0.507 4.827 4.320 0.000 0.000 0.269 187 K C 0.465 177.081 176.600 0.027 0.000 0.972 187 K CA 0.568 56.880 56.287 0.041 0.000 0.938 187 K CB 0.625 33.143 32.500 0.029 0.000 0.931 187 K HN 1.114 nan 8.250 nan 0.000 0.507 188 A N 1.424 124.255 122.820 0.019 0.000 2.257 188 A HA 0.157 4.477 4.320 0.000 0.000 0.289 188 A C -0.425 177.161 177.584 0.003 0.000 1.095 188 A CA -0.395 51.648 52.037 0.011 0.000 0.836 188 A CB 0.359 19.366 19.000 0.012 0.000 1.111 188 A HN 0.707 nan 8.150 nan 0.000 0.497 189 D N 0.510 120.908 120.400 -0.003 0.000 3.008 189 D HA 0.194 4.834 4.640 0.000 0.000 0.312 189 D C -0.712 175.584 176.300 -0.006 0.000 1.361 189 D CA -0.128 53.868 54.000 -0.006 0.000 0.858 189 D CB -0.038 40.755 40.800 -0.013 0.000 1.098 189 D HN 0.517 nan 8.370 nan 0.000 0.482 190 N N -0.630 118.069 118.700 -0.002 0.000 2.476 190 N HA 0.378 5.118 4.740 0.000 0.000 0.276 190 N C 0.188 175.697 175.510 -0.001 0.000 1.204 190 N CA -0.589 52.460 53.050 -0.002 0.000 0.974 190 N CB 0.560 39.048 38.487 0.001 0.000 1.204 190 N HN -0.275 nan 8.380 nan 0.000 0.543 191 S N -0.265 115.434 115.700 -0.001 0.000 2.624 191 S HA 0.416 4.886 4.470 0.000 0.000 0.263 191 S C 0.184 174.784 174.600 -0.000 0.000 1.287 191 S CA -0.574 57.625 58.200 -0.001 0.000 0.990 191 S CB 0.283 63.482 63.200 -0.001 0.000 0.950 191 S HN 0.297 nan 8.310 nan 0.000 0.561 192 L N 0.000 121.223 121.223 -0.000 0.000 2.949 192 L HA 0.000 4.340 4.340 0.000 0.000 0.249 192 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 192 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 192 L HN 0.000 nan 8.230 nan 0.000 0.502