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 2eal_1_B DATA FIRST_RESID 7 DATA SEQUENCE QAPYLSPAVP FSGTIQGGLQ DGLQITVNGT VLSSSGTRFA VNFQTGFSGN DATA SEQUENCE DIAFHFNPRF EDGGYVVCNT RQNGSWGPEE RKTHMPFQKG MPFDLCFLVQ DATA SEQUENCE SSDFKVMVNG ILFVQYFHRV PFHRVDTISV NGSVQLSYIS FQ 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.023 176.000 0.039 0.000 1.003 7 Q CA 0.000 55.759 55.803 -0.073 0.000 1.022 7 Q CB 0.000 28.524 28.738 -0.356 0.000 1.108 8 A N 4.028 126.835 122.820 -0.022 0.000 2.445 8 A HA 0.581 4.901 4.320 -0.001 0.000 0.242 8 A C -2.197 175.384 177.584 -0.004 0.000 1.075 8 A CA -0.711 51.316 52.037 -0.016 0.000 0.777 8 A CB -0.168 18.800 19.000 -0.053 0.000 1.013 8 A HN 0.515 nan 8.150 nan 0.000 0.493 9 P HA 0.140 nan 4.420 nan 0.000 0.272 9 P C -1.220 176.052 177.300 -0.047 0.000 1.223 9 P CA 0.142 63.261 63.100 0.032 0.000 0.784 9 P CB 0.248 31.933 31.700 -0.025 0.000 0.923 10 Y N 0.833 121.227 120.300 0.157 0.000 2.404 10 Y HA 0.256 4.805 4.550 -0.001 0.000 0.344 10 Y C 0.788 176.690 175.900 0.003 0.000 0.995 10 Y CA -0.020 58.119 58.100 0.065 0.000 1.201 10 Y CB 0.216 38.647 38.460 -0.050 0.000 1.151 10 Y HN 0.064 nan 8.280 nan 0.000 0.517 11 L N 2.776 124.084 121.223 0.142 0.000 2.295 11 L HA 0.291 4.631 4.340 -0.001 0.000 0.285 11 L C 0.635 177.535 176.870 0.048 0.000 1.035 11 L CA -0.776 54.117 54.840 0.087 0.000 0.806 11 L CB 1.299 43.390 42.059 0.053 0.000 1.214 11 L HN 0.730 nan 8.230 nan 0.000 0.426 12 S N 1.685 117.394 115.700 0.015 0.000 3.477 12 S HA -0.105 4.365 4.470 -0.001 0.000 0.371 12 S C -2.045 172.531 174.600 -0.041 0.000 0.965 12 S CA -0.266 57.920 58.200 -0.023 0.000 1.239 12 S CB -1.590 61.607 63.200 -0.004 0.000 0.918 12 S HN 0.535 nan 8.310 nan 0.000 0.498 13 P HA 0.439 nan 4.420 nan 0.000 0.271 13 P C 0.058 177.314 177.300 -0.072 0.000 1.216 13 P CA -0.166 62.837 63.100 -0.163 0.000 0.771 13 P CB 0.591 31.847 31.700 -0.740 0.000 0.864 14 A N 3.470 126.315 122.820 0.042 0.000 2.445 14 A HA 0.308 4.628 4.320 -0.001 0.000 0.242 14 A C 0.093 177.732 177.584 0.091 0.000 1.075 14 A CA -0.268 51.799 52.037 0.051 0.000 0.777 14 A CB 0.030 19.067 19.000 0.062 0.000 1.013 14 A HN 0.408 nan 8.150 nan 0.000 0.493 15 V N 4.816 124.761 119.914 0.052 0.000 2.394 15 V HA 0.387 4.506 4.120 -0.001 0.000 0.282 15 V C -1.657 174.470 176.094 0.055 0.000 1.031 15 V CA -1.046 61.295 62.300 0.067 0.000 0.881 15 V CB 1.086 32.923 31.823 0.025 0.000 0.982 15 V HN 0.971 nan 8.190 nan 0.000 0.451 16 P HA 0.381 nan 4.420 nan 0.000 0.275 16 P C -1.239 176.144 177.300 0.138 0.000 1.228 16 P CA -0.223 62.929 63.100 0.087 0.000 0.786 16 P CB 0.885 32.619 31.700 0.056 0.000 0.927 17 F N 1.533 121.467 119.950 -0.026 0.000 2.540 17 F HA 0.484 5.011 4.527 -0.001 0.000 0.317 17 F C -0.847 174.921 175.800 -0.054 0.000 1.104 17 F CA -0.238 57.732 58.000 -0.051 0.000 0.913 17 F CB 1.944 40.891 39.000 -0.088 0.000 1.170 17 F HN 0.417 nan 8.300 nan 0.000 0.450 18 S N 3.321 118.481 115.700 -0.900 0.000 2.538 18 S HA 0.960 5.429 4.470 -0.001 0.000 0.288 18 S C -0.638 173.280 174.600 -1.136 0.000 1.108 18 S CA -0.602 57.148 58.200 -0.749 0.000 0.971 18 S CB 1.557 64.668 63.200 -0.149 0.000 1.041 18 S HN 1.167 nan 8.310 nan 0.000 0.483 19 G N 0.736 109.042 108.800 -0.824 0.000 2.718 19 G HA2 0.587 4.546 3.960 -0.001 0.000 0.295 19 G HA3 0.587 4.546 3.960 -0.001 0.000 0.295 19 G C -0.962 173.956 174.900 0.031 0.000 1.421 19 G CA -0.690 44.134 45.100 -0.461 0.000 0.902 19 G HN 0.677 nan 8.290 nan 0.000 0.501 20 T N 1.289 116.001 114.554 0.263 0.000 2.901 20 T HA 0.306 4.655 4.350 -0.001 0.000 0.301 20 T C 0.514 175.362 174.700 0.248 0.000 1.012 20 T CA 0.400 62.645 62.100 0.243 0.000 1.135 20 T CB 0.597 69.604 68.868 0.232 0.000 0.936 20 T HN 0.293 nan 8.240 nan 0.000 0.539 21 I N 3.864 124.519 120.570 0.141 0.000 2.297 21 I HA 0.138 4.307 4.170 -0.001 0.000 0.291 21 I C 0.570 176.658 176.117 -0.049 0.000 1.033 21 I CA -0.811 60.496 61.300 0.011 0.000 1.253 21 I CB 0.760 38.867 38.000 0.179 0.000 1.396 21 I HN 0.357 nan 8.210 nan 0.000 0.476 22 Q N 5.016 124.712 119.800 -0.174 0.000 2.289 22 Q HA 0.190 4.529 4.340 -0.001 0.000 0.273 22 Q C 1.179 177.148 176.000 -0.051 0.000 1.029 22 Q CA 0.684 56.433 55.803 -0.090 0.000 0.896 22 Q CB 1.104 29.772 28.738 -0.117 0.000 1.182 22 Q HN 1.032 nan 8.270 nan 0.000 0.385 23 G N 1.934 110.737 108.800 0.006 0.000 2.217 23 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.246 23 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.246 23 G C 0.560 175.508 174.900 0.080 0.000 0.990 23 G CA 0.095 45.219 45.100 0.039 0.000 0.627 23 G HN 1.325 nan 8.290 nan 0.000 0.522 24 G N -0.772 108.078 108.800 0.084 0.000 2.855 24 G HA2 0.003 3.963 3.960 -0.001 0.000 0.352 24 G HA3 0.003 3.963 3.960 -0.001 0.000 0.352 24 G C 0.040 175.040 174.900 0.166 0.000 1.415 24 G CA -0.242 44.936 45.100 0.130 0.000 0.871 24 G HN 1.275 nan 8.290 nan 0.000 0.543 25 L N 0.893 122.233 121.223 0.197 0.000 2.453 25 L HA 0.313 4.652 4.340 -0.001 0.000 0.272 25 L C 0.628 177.612 176.870 0.190 0.000 1.182 25 L CA 0.134 55.096 54.840 0.203 0.000 0.858 25 L CB 0.626 42.831 42.059 0.242 0.000 1.120 25 L HN 0.554 nan 8.230 nan 0.000 0.474 26 Q N 1.919 121.830 119.800 0.184 0.000 2.389 26 Q HA 0.232 4.571 4.340 -0.001 0.000 0.277 26 Q C -1.143 174.953 176.000 0.161 0.000 1.082 26 Q CA -0.868 55.088 55.803 0.255 0.000 0.810 26 Q CB 2.438 31.304 28.738 0.212 0.000 1.374 26 Q HN 0.456 nan 8.270 nan 0.000 0.422 27 D N 0.137 120.691 120.400 0.256 0.000 2.487 27 D HA 0.148 4.787 4.640 -0.001 0.000 0.243 27 D C 0.997 177.314 176.300 0.029 0.000 1.154 27 D CA 2.125 56.169 54.000 0.072 0.000 0.876 27 D CB 0.485 41.406 40.800 0.201 0.000 1.161 27 D HN 0.794 nan 8.370 nan 0.000 0.478 28 G N 2.952 111.725 108.800 -0.044 0.000 2.213 28 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.236 28 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.236 28 G C 0.400 175.314 174.900 0.024 0.000 0.991 28 G CA 0.191 45.288 45.100 -0.004 0.000 0.629 28 G HN 0.576 nan 8.290 nan 0.000 0.517 29 L N 1.546 122.789 121.223 0.034 0.000 2.490 29 L HA 0.509 4.849 4.340 -0.001 0.000 0.274 29 L C 0.439 177.376 176.870 0.111 0.000 1.201 29 L CA 0.658 55.557 54.840 0.098 0.000 0.869 29 L CB 0.575 42.713 42.059 0.132 0.000 1.123 29 L HN 0.401 nan 8.230 nan 0.000 0.484 30 Q N 5.029 124.926 119.800 0.161 0.000 2.331 30 Q HA 0.554 4.894 4.340 -0.001 0.000 0.267 30 Q C -1.336 174.803 176.000 0.231 0.000 1.006 30 Q CA -0.546 55.361 55.803 0.173 0.000 0.818 30 Q CB 2.113 30.928 28.738 0.128 0.000 1.276 30 Q HN 0.515 nan 8.270 nan 0.000 0.450 31 I N 1.631 122.373 120.570 0.286 0.000 2.389 31 I HA 0.310 4.479 4.170 -0.001 0.000 0.288 31 I C -0.237 176.042 176.117 0.271 0.000 0.999 31 I CA -0.184 61.264 61.300 0.246 0.000 1.129 31 I CB 2.134 40.389 38.000 0.425 0.000 1.288 31 I HN 0.401 nan 8.210 nan 0.000 0.444 32 T N 5.459 120.083 114.554 0.117 0.000 2.824 32 T HA 0.610 4.960 4.350 -0.001 0.000 0.280 32 T C -0.390 174.352 174.700 0.070 0.000 0.995 32 T CA -0.524 61.663 62.100 0.144 0.000 1.009 32 T CB 1.548 70.525 68.868 0.182 0.000 0.955 32 T HN 0.206 nan 8.240 nan 0.000 0.452 33 V N 4.787 124.760 119.914 0.099 0.000 2.376 33 V HA 0.458 4.577 4.120 -0.001 0.000 0.287 33 V C -0.109 175.920 176.094 -0.108 0.000 1.015 33 V CA -0.976 61.346 62.300 0.037 0.000 0.834 33 V CB 1.237 33.224 31.823 0.274 0.000 1.001 33 V HN 0.796 nan 8.190 nan 0.000 0.428 34 N N 3.530 121.900 118.700 -0.550 0.000 2.372 34 N HA 0.791 5.530 4.740 -0.001 0.000 0.285 34 N C -0.152 174.855 175.510 -0.839 0.000 1.008 34 N CA 0.368 52.933 53.050 -0.808 0.000 0.880 34 N CB 2.592 40.312 38.487 -1.277 0.000 1.239 34 N HN 0.820 nan 8.380 nan 0.000 0.484 35 G N 0.928 109.012 108.800 -1.192 0.000 2.500 35 G HA2 0.376 4.335 3.960 -0.001 0.000 0.299 35 G HA3 0.376 4.335 3.960 -0.001 0.000 0.299 35 G C -1.792 172.520 174.900 -0.981 0.000 1.242 35 G CA -0.338 44.201 45.100 -0.934 0.000 0.859 35 G HN 0.408 nan 8.290 nan 0.000 0.481 36 T N 0.161 114.423 114.554 -0.486 0.000 2.921 36 T HA 0.535 4.884 4.350 -0.001 0.000 0.297 36 T C -0.426 174.276 174.700 0.005 0.000 1.013 36 T CA -0.360 61.637 62.100 -0.171 0.000 0.990 36 T CB 1.932 70.714 68.868 -0.143 0.000 1.023 36 T HN 0.589 nan 8.240 nan 0.000 0.447 37 V N 4.348 124.318 119.914 0.093 0.000 2.521 37 V HA 0.196 4.316 4.120 -0.001 0.000 0.286 37 V C 0.661 176.677 176.094 -0.130 0.000 1.034 37 V CA -0.511 61.737 62.300 -0.087 0.000 1.045 37 V CB 0.122 31.903 31.823 -0.070 0.000 0.974 37 V HN 0.697 nan 8.190 nan 0.000 0.480 38 L N 4.330 125.459 121.223 -0.157 0.000 2.467 38 L HA 0.135 4.474 4.340 -0.001 0.000 0.270 38 L C 1.422 178.198 176.870 -0.158 0.000 1.205 38 L CA 0.195 54.957 54.840 -0.130 0.000 0.828 38 L CB 0.850 42.846 42.059 -0.105 0.000 1.101 38 L HN 0.869 nan 8.230 nan 0.000 0.479 39 S N -1.614 114.014 115.700 -0.120 0.000 2.556 39 S HA 0.057 4.526 4.470 -0.001 0.000 0.216 39 S C 0.706 175.246 174.600 -0.100 0.000 0.970 39 S CA -0.304 57.824 58.200 -0.120 0.000 0.912 39 S CB -0.139 63.008 63.200 -0.087 0.000 0.790 39 S HN 0.704 nan 8.310 nan 0.000 0.504 40 S N 2.307 117.953 115.700 -0.089 0.000 2.617 40 S HA 0.245 4.714 4.470 -0.001 0.000 0.255 40 S C 1.254 175.808 174.600 -0.076 0.000 1.318 40 S CA -0.053 58.106 58.200 -0.069 0.000 0.978 40 S CB 0.549 63.718 63.200 -0.053 0.000 0.961 40 S HN 0.530 nan 8.310 nan 0.000 0.582 41 S N -0.441 115.228 115.700 -0.052 0.000 2.562 41 S HA 0.207 4.677 4.470 -0.001 0.000 0.221 41 S C 1.052 175.631 174.600 -0.035 0.000 0.975 41 S CA -0.124 58.049 58.200 -0.044 0.000 0.918 41 S CB -1.132 62.051 63.200 -0.027 0.000 0.772 41 S HN 1.102 nan 8.310 nan 0.000 0.531 42 G N 1.174 109.954 108.800 -0.033 0.000 2.554 42 G HA2 0.377 4.336 3.960 -0.001 0.000 0.238 42 G HA3 0.377 4.336 3.960 -0.001 0.000 0.238 42 G C 0.581 175.484 174.900 0.006 0.000 1.259 42 G CA 0.268 45.363 45.100 -0.008 0.000 0.843 42 G HN 0.510 nan 8.290 nan 0.000 0.582 43 T N -2.185 112.404 114.554 0.059 0.000 3.058 43 T HA 0.358 4.707 4.350 -0.001 0.000 0.278 43 T C 0.645 175.474 174.700 0.216 0.000 0.974 43 T CA -0.374 61.817 62.100 0.152 0.000 0.893 43 T CB 0.263 69.192 68.868 0.101 0.000 1.138 43 T HN 0.544 nan 8.240 nan 0.000 0.529 44 R N 0.698 121.272 120.500 0.125 0.000 2.725 44 R HA 0.743 5.082 4.340 -0.001 0.000 0.277 44 R C -1.531 174.836 176.300 0.113 0.000 0.987 44 R CA -0.964 55.143 56.100 0.011 0.000 0.901 44 R CB 1.970 32.204 30.300 -0.110 0.000 1.207 44 R HN 0.359 nan 8.270 nan 0.000 0.463 45 F N -0.831 119.017 119.950 -0.170 0.000 2.692 45 F HA 0.948 5.474 4.527 -0.001 0.000 0.320 45 F C -1.599 174.040 175.800 -0.268 0.000 1.123 45 F CA -1.207 56.686 58.000 -0.178 0.000 0.961 45 F CB 1.857 40.758 39.000 -0.165 0.000 1.383 45 F HN 0.638 nan 8.300 nan 0.000 0.483 46 A N 0.991 123.758 122.820 -0.088 0.000 2.574 46 A HA 0.710 5.030 4.320 -0.001 0.000 0.297 46 A C -2.156 175.394 177.584 -0.056 0.000 1.062 46 A CA -0.790 51.080 52.037 -0.279 0.000 0.686 46 A CB 1.610 20.456 19.000 -0.257 0.000 1.285 46 A HN 0.909 nan 8.150 nan 0.000 0.403 47 V N 3.061 122.901 119.914 -0.124 0.000 2.384 47 V HA 0.420 4.539 4.120 -0.001 0.000 0.287 47 V C -0.654 175.198 176.094 -0.403 0.000 1.020 47 V CA -0.846 61.334 62.300 -0.200 0.000 0.850 47 V CB 1.514 33.257 31.823 -0.133 0.000 0.987 47 V HN 0.815 nan 8.190 nan 0.000 0.436 48 N N 3.695 122.154 118.700 -0.401 0.000 2.372 48 N HA 0.557 5.296 4.740 -0.001 0.000 0.291 48 N C -1.171 174.007 175.510 -0.554 0.000 1.024 48 N CA -0.314 52.543 53.050 -0.322 0.000 0.873 48 N CB 1.983 40.421 38.487 -0.081 0.000 1.206 48 N HN 0.437 nan 8.380 nan 0.000 0.486 49 F N 1.707 121.530 119.950 -0.211 0.000 2.361 49 F HA 0.304 4.831 4.527 -0.001 0.000 0.364 49 F C 0.817 176.616 175.800 -0.001 0.000 1.117 49 F CA -0.630 57.321 58.000 -0.083 0.000 1.071 49 F CB 1.049 40.031 39.000 -0.030 0.000 1.188 49 F HN 0.288 nan 8.300 nan 0.000 0.464 50 Q N 0.698 120.548 119.800 0.083 0.000 2.544 50 Q HA 0.666 5.005 4.340 -0.001 0.000 0.291 50 Q C -1.413 174.578 176.000 -0.014 0.000 1.068 50 Q CA -1.159 54.649 55.803 0.008 0.000 0.785 50 Q CB 2.167 30.848 28.738 -0.095 0.000 1.481 50 Q HN 0.349 nan 8.270 nan 0.000 0.430 51 T N 1.276 115.813 114.554 -0.027 0.000 2.756 51 T HA 0.602 4.951 4.350 -0.001 0.000 0.290 51 T C 0.213 174.872 174.700 -0.069 0.000 0.985 51 T CA 0.504 62.590 62.100 -0.023 0.000 0.955 51 T CB 0.597 69.472 68.868 0.011 0.000 0.930 51 T HN 1.010 nan 8.240 nan 0.000 0.451 52 G N 2.484 111.223 108.800 -0.101 0.000 2.697 52 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.240 52 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.240 52 G C -0.054 174.696 174.900 -0.251 0.000 1.346 52 G CA -0.257 44.809 45.100 -0.056 0.000 0.887 52 G HN 0.659 nan 8.290 nan 0.000 0.569 53 F N 1.129 121.058 119.950 -0.036 0.000 2.654 53 F HA 0.293 4.819 4.527 -0.001 0.000 0.303 53 F C 2.418 178.189 175.800 -0.049 0.000 1.099 53 F CA 0.695 58.664 58.000 -0.052 0.000 1.270 53 F CB 0.842 39.805 39.000 -0.061 0.000 1.024 53 F HN 0.538 nan 8.300 nan 0.000 0.548 54 S N -0.552 115.188 115.700 0.067 0.000 2.436 54 S HA 0.154 4.623 4.470 -0.001 0.000 0.228 54 S C 2.067 176.658 174.600 -0.015 0.000 1.014 54 S CA 0.840 59.056 58.200 0.026 0.000 0.950 54 S CB -0.234 62.968 63.200 0.003 0.000 0.784 54 S HN 0.538 nan 8.310 nan 0.000 0.504 55 G N 1.478 110.248 108.800 -0.051 0.000 2.179 55 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.260 55 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.260 55 G C 0.550 175.358 174.900 -0.155 0.000 0.977 55 G CA 0.497 45.549 45.100 -0.080 0.000 0.641 55 G HN 0.635 nan 8.290 nan 0.000 0.533 56 N N 0.239 118.851 118.700 -0.148 0.000 2.356 56 N HA 0.150 4.889 4.740 -0.001 0.000 0.178 56 N C -0.345 175.027 175.510 -0.230 0.000 1.075 56 N CA 0.304 53.232 53.050 -0.204 0.000 0.889 56 N CB 0.413 38.824 38.487 -0.128 0.000 0.999 56 N HN 0.323 nan 8.380 nan 0.000 0.464 57 D N 1.198 121.498 120.400 -0.166 0.000 2.454 57 D HA 0.285 4.924 4.640 -0.001 0.000 0.247 57 D C -0.789 175.449 176.300 -0.103 0.000 1.129 57 D CA -0.102 53.820 54.000 -0.129 0.000 0.877 57 D CB 1.674 42.437 40.800 -0.063 0.000 1.082 57 D HN 0.062 nan 8.370 nan 0.000 0.537 58 I N 1.839 122.331 120.570 -0.130 0.000 2.411 58 I HA 0.213 4.382 4.170 -0.001 0.000 0.284 58 I C 1.324 177.506 176.117 0.109 0.000 1.012 58 I CA -0.473 60.812 61.300 -0.026 0.000 1.119 58 I CB 1.996 39.957 38.000 -0.066 0.000 1.261 58 I HN 0.310 nan 8.210 nan 0.000 0.448 59 A N 6.526 129.469 122.820 0.205 0.000 1.933 59 A HA -0.059 4.260 4.320 -0.001 0.000 0.218 59 A C 0.540 178.402 177.584 0.464 0.000 1.175 59 A CA 1.595 53.837 52.037 0.341 0.000 0.628 59 A CB 0.106 19.349 19.000 0.405 0.000 0.814 59 A HN 0.554 nan 8.150 nan 0.000 0.444 60 F N -0.503 119.519 119.950 0.120 0.000 2.787 60 F HA 0.483 5.010 4.527 -0.001 0.000 0.340 60 F C -1.242 174.540 175.800 -0.030 0.000 1.232 60 F CA -1.882 56.030 58.000 -0.147 0.000 1.051 60 F CB 0.714 39.352 39.000 -0.604 0.000 1.330 60 F HN 0.197 nan 8.300 nan 0.000 0.522 61 H N 6.642 125.640 119.070 -0.120 0.000 2.581 61 H HA 0.433 4.988 4.556 -0.001 0.000 0.308 61 H C -1.815 173.282 175.328 -0.386 0.000 1.040 61 H CA -0.632 55.314 56.048 -0.170 0.000 1.231 61 H CB 0.721 30.599 29.762 0.192 0.000 1.396 61 H HN 0.476 nan 8.280 nan 0.000 0.467 62 F N 5.585 124.976 119.950 -0.931 0.000 2.361 62 F HA 0.333 4.859 4.527 -0.001 0.000 0.364 62 F C -0.805 174.549 175.800 -0.743 0.000 1.117 62 F CA -0.721 56.841 58.000 -0.730 0.000 1.071 62 F CB 0.635 39.297 39.000 -0.564 0.000 1.188 62 F HN 0.624 nan 8.300 nan 0.000 0.464 63 N N 7.625 125.606 118.700 -1.198 0.000 2.750 63 N HA 0.427 5.166 4.740 -0.001 0.000 0.253 63 N C -3.167 171.700 175.510 -1.072 0.000 1.408 63 N CA -2.157 50.228 53.050 -1.108 0.000 0.780 63 N CB 1.170 39.048 38.487 -1.014 0.000 1.191 63 N HN 0.129 nan 8.380 nan 0.000 0.511 64 P HA 0.224 nan 4.420 nan 0.000 0.271 64 P C -0.893 175.810 177.300 -0.995 0.000 1.216 64 P CA 0.097 62.488 63.100 -1.181 0.000 0.776 64 P CB 0.624 31.477 31.700 -1.411 0.000 0.881 65 R N 2.630 122.545 120.500 -0.975 0.000 2.483 65 R HA 0.359 4.698 4.340 -0.001 0.000 0.303 65 R C -0.730 175.149 176.300 -0.702 0.000 0.987 65 R CA -0.496 55.126 56.100 -0.796 0.000 0.881 65 R CB 0.866 30.569 30.300 -0.994 0.000 1.177 65 R HN 0.395 nan 8.270 nan 0.000 0.451 66 F N 2.422 122.244 119.950 -0.214 0.000 2.640 66 F HA 0.237 4.764 4.527 -0.000 0.000 0.354 66 F C 0.261 176.025 175.800 -0.061 0.000 1.213 66 F CA 0.069 58.007 58.000 -0.103 0.000 1.314 66 F CB 0.198 39.163 39.000 -0.057 0.000 1.679 66 F HN 0.295 nan 8.300 nan 0.000 0.622 67 E N -0.443 119.779 120.200 0.037 0.000 2.352 67 E HA 0.226 4.575 4.350 -0.001 0.000 0.280 67 E C -0.761 175.948 176.600 0.181 0.000 0.930 67 E CA -0.936 55.521 56.400 0.094 0.000 0.765 67 E CB 1.745 31.484 29.700 0.066 0.000 1.219 67 E HN 0.257 nan 8.360 nan 0.000 0.434 68 D N 0.997 121.480 120.400 0.138 0.000 2.945 68 D HA -0.214 4.426 4.640 -0.001 0.000 0.225 68 D C 0.707 177.071 176.300 0.106 0.000 1.158 68 D CA 1.647 55.714 54.000 0.112 0.000 0.805 68 D CB -0.865 40.001 40.800 0.109 0.000 1.098 68 D HN 0.893 nan 8.370 nan 0.000 0.426 69 G N -1.652 107.210 108.800 0.104 0.000 2.176 69 G HA2 0.207 4.166 3.960 -0.001 0.000 0.232 69 G HA3 0.207 4.166 3.960 -0.001 0.000 0.232 69 G C 0.709 175.665 174.900 0.093 0.000 0.986 69 G CA 0.399 45.553 45.100 0.089 0.000 0.643 69 G HN 1.584 nan 8.290 nan 0.000 0.522 70 G N -1.048 107.818 108.800 0.110 0.000 3.338 70 G HA2 0.514 4.473 3.960 -0.001 0.000 0.686 70 G HA3 0.514 4.473 3.960 -0.001 0.000 0.686 70 G C -0.428 174.527 174.900 0.091 0.000 1.053 70 G CA 0.172 45.273 45.100 0.001 0.000 0.852 70 G HN 2.207 nan 8.290 nan 0.000 0.545 71 Y N -1.401 118.789 120.300 -0.184 0.000 2.670 71 Y HA 0.806 5.355 4.550 -0.001 0.000 0.334 71 Y C -0.723 175.044 175.900 -0.222 0.000 1.185 71 Y CA -1.695 56.323 58.100 -0.136 0.000 1.053 71 Y CB 1.250 39.658 38.460 -0.088 0.000 1.298 71 Y HN 0.770 nan 8.280 nan 0.000 0.459 72 V N 2.355 122.226 119.914 -0.071 0.000 2.531 72 V HA 0.519 4.638 4.120 -0.001 0.000 0.301 72 V C -0.707 175.293 176.094 -0.157 0.000 1.034 72 V CA -0.878 61.249 62.300 -0.288 0.000 0.865 72 V CB 1.544 33.271 31.823 -0.159 0.000 0.995 72 V HN 0.721 nan 8.190 nan 0.000 0.424 73 V N 3.491 123.221 119.914 -0.308 0.000 2.481 73 V HA 0.401 4.521 4.120 -0.001 0.000 0.286 73 V C -0.065 175.925 176.094 -0.173 0.000 1.042 73 V CA -0.270 61.942 62.300 -0.146 0.000 0.928 73 V CB 1.549 33.283 31.823 -0.148 0.000 0.986 73 V HN 1.002 nan 8.190 nan 0.000 0.462 74 C N 5.024 124.350 119.300 0.044 0.000 2.379 74 C HA 0.770 5.229 4.460 -0.001 0.000 0.323 74 C C 0.175 175.323 174.990 0.264 0.000 1.262 74 C CA -0.563 58.549 59.018 0.157 0.000 1.581 74 C CB 0.940 28.903 27.740 0.371 0.000 2.221 74 C HN 0.962 nan 8.230 nan 0.000 0.497 75 N N 0.115 118.965 118.700 0.250 0.000 3.020 75 N HA 0.566 5.305 4.740 -0.001 0.000 0.248 75 N C -1.566 174.263 175.510 0.532 0.000 1.480 75 N CA -0.207 53.111 53.050 0.447 0.000 0.874 75 N CB 2.250 40.963 38.487 0.377 0.000 1.433 75 N HN 0.588 nan 8.380 nan 0.000 0.530 76 T N 0.793 115.687 114.554 0.567 0.000 2.886 76 T HA 0.482 4.831 4.350 -0.001 0.000 0.292 76 T C -0.701 174.141 174.700 0.236 0.000 1.012 76 T CA -0.515 61.836 62.100 0.418 0.000 0.982 76 T CB 1.511 70.626 68.868 0.412 0.000 1.018 76 T HN 0.373 nan 8.240 nan 0.000 0.451 77 R N 2.181 122.610 120.500 -0.119 0.000 2.445 77 R HA 0.490 4.830 4.340 -0.001 0.000 0.308 77 R C -1.018 175.124 176.300 -0.263 0.000 0.961 77 R CA -0.548 55.232 56.100 -0.534 0.000 0.862 77 R CB 0.969 30.421 30.300 -1.413 0.000 1.144 77 R HN 0.599 nan 8.270 nan 0.000 0.447 78 Q N 2.754 122.439 119.800 -0.193 0.000 2.309 78 Q HA 0.227 4.566 4.340 -0.001 0.000 0.270 78 Q C -0.847 175.086 176.000 -0.111 0.000 1.023 78 Q CA -0.593 55.151 55.803 -0.098 0.000 0.758 78 Q CB 1.809 30.535 28.738 -0.020 0.000 1.247 78 Q HN 0.799 nan 8.270 nan 0.000 0.455 79 N N 1.796 120.435 118.700 -0.102 0.000 2.716 79 N HA -0.307 4.432 4.740 -0.001 0.000 0.250 79 N C 0.579 176.021 175.510 -0.114 0.000 1.033 79 N CA 0.580 53.578 53.050 -0.087 0.000 0.727 79 N CB -0.957 37.501 38.487 -0.049 0.000 0.950 79 N HN 1.082 nan 8.380 nan 0.000 0.541 80 G N -1.565 107.120 108.800 -0.192 0.000 2.199 80 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.254 80 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.254 80 G C 0.073 174.825 174.900 -0.245 0.000 0.982 80 G CA 0.361 45.329 45.100 -0.220 0.000 0.632 80 G HN 0.975 nan 8.290 nan 0.000 0.529 81 S N 0.002 115.582 115.700 -0.200 0.000 2.438 81 S HA 0.589 5.059 4.470 -0.001 0.000 0.293 81 S C 0.057 174.575 174.600 -0.137 0.000 1.141 81 S CA -0.501 57.636 58.200 -0.106 0.000 1.080 81 S CB 0.346 63.533 63.200 -0.022 0.000 0.978 81 S HN 0.333 nan 8.310 nan 0.000 0.479 82 W N 3.402 124.704 121.300 0.002 0.000 2.218 82 W HA 0.514 5.173 4.660 -0.001 0.000 0.326 82 W C 1.235 177.777 176.519 0.039 0.000 1.276 82 W CA -0.231 57.119 57.345 0.008 0.000 1.210 82 W CB 0.630 30.081 29.460 -0.015 0.000 1.143 82 W HN 0.928 nan 8.180 nan 0.000 0.563 83 G N 2.574 111.586 108.800 0.354 0.000 2.510 83 G HA2 0.457 4.417 3.960 -0.001 0.000 0.280 83 G HA3 0.457 4.417 3.960 -0.001 0.000 0.280 83 G C -2.442 172.592 174.900 0.223 0.000 1.386 83 G CA -1.145 44.101 45.100 0.242 0.000 1.047 83 G HN 0.263 nan 8.290 nan 0.000 0.527 84 P HA 0.210 nan 4.420 nan 0.000 0.276 84 P C -0.496 176.902 177.300 0.164 0.000 1.235 84 P CA -0.019 63.163 63.100 0.137 0.000 0.772 84 P CB 1.275 33.037 31.700 0.104 0.000 0.871 85 E N 2.004 122.282 120.200 0.129 0.000 2.366 85 E HA 0.123 4.472 4.350 -0.001 0.000 0.266 85 E C -0.157 176.528 176.600 0.142 0.000 1.051 85 E CA -0.168 56.314 56.400 0.137 0.000 0.884 85 E CB 0.680 30.425 29.700 0.074 0.000 1.006 85 E HN 0.435 nan 8.360 nan 0.000 0.417 86 E N 2.070 122.385 120.200 0.191 0.000 2.175 86 E HA 0.310 4.659 4.350 -0.001 0.000 0.278 86 E C -0.613 176.065 176.600 0.131 0.000 0.969 86 E CA -0.459 56.039 56.400 0.163 0.000 0.796 86 E CB 1.436 31.275 29.700 0.232 0.000 1.104 86 E HN 0.180 nan 8.360 nan 0.000 0.395 87 R N 2.294 122.847 120.500 0.088 0.000 2.562 87 R HA 0.399 4.738 4.340 -0.001 0.000 0.298 87 R C -0.491 175.851 176.300 0.069 0.000 0.961 87 R CA -0.825 55.329 56.100 0.091 0.000 0.881 87 R CB 1.965 32.300 30.300 0.059 0.000 1.159 87 R HN 0.201 nan 8.270 nan 0.000 0.450 88 K N 1.424 121.875 120.400 0.086 0.000 2.274 88 K HA 0.178 4.498 4.320 -0.001 0.000 0.262 88 K C -0.031 176.664 176.600 0.159 0.000 0.961 88 K CA -0.299 56.029 56.287 0.069 0.000 0.833 88 K CB 1.552 34.020 32.500 -0.053 0.000 1.102 88 K HN 0.658 nan 8.250 nan 0.000 0.436 89 T N -0.050 114.585 114.554 0.135 0.000 3.332 89 T HA 0.092 4.442 4.350 -0.001 0.000 0.246 89 T C -0.169 174.659 174.700 0.214 0.000 0.943 89 T CA -0.304 61.884 62.100 0.146 0.000 0.922 89 T CB -0.548 68.357 68.868 0.061 0.000 1.086 89 T HN 0.498 nan 8.240 nan 0.000 0.590 90 H N 1.000 120.171 119.070 0.168 0.000 2.600 90 H HA 0.655 5.210 4.556 -0.001 0.000 0.357 90 H C -1.004 174.441 175.328 0.195 0.000 1.106 90 H CA -1.310 54.848 56.048 0.182 0.000 1.193 90 H CB 1.752 31.650 29.762 0.226 0.000 1.594 90 H HN 0.193 nan 8.280 nan 0.000 0.526 91 M N 7.683 126.942 119.600 -0.568 0.000 2.044 91 M HA 0.368 4.848 4.480 -0.001 0.000 0.333 91 M C -2.349 173.516 176.300 -0.724 0.000 1.004 91 M CA -2.441 52.564 55.300 -0.491 0.000 0.954 91 M CB 1.505 33.932 32.600 -0.288 0.000 1.468 91 M HN 0.493 nan 8.290 nan 0.000 0.414 92 P HA 0.127 nan 4.420 nan 0.000 0.255 92 P C -0.667 176.258 177.300 -0.625 0.000 1.248 92 P CA 0.468 63.135 63.100 -0.721 0.000 0.807 92 P CB -0.022 31.042 31.700 -1.059 0.000 1.150 93 F N 0.048 119.879 119.950 -0.197 0.000 2.497 93 F HA 0.592 5.119 4.527 -0.001 0.000 0.331 93 F C 0.778 176.696 175.800 0.196 0.000 1.060 93 F CA -0.681 57.338 58.000 0.033 0.000 0.989 93 F CB 1.357 40.434 39.000 0.128 0.000 1.245 93 F HN -0.292 nan 8.300 nan 0.000 0.486 94 Q N 1.443 121.492 119.800 0.415 0.000 2.289 94 Q HA 0.300 4.639 4.340 -0.001 0.000 0.270 94 Q C -1.377 174.661 176.000 0.064 0.000 1.038 94 Q CA -0.957 54.995 55.803 0.248 0.000 0.812 94 Q CB 1.852 30.664 28.738 0.124 0.000 1.300 94 Q HN 0.561 nan 8.270 nan 0.000 0.427 95 K N 1.042 121.323 120.400 -0.199 0.000 2.489 95 K HA 0.143 4.462 4.320 -0.001 0.000 0.278 95 K C 0.807 177.321 176.600 -0.144 0.000 1.000 95 K CA 1.440 57.519 56.287 -0.347 0.000 1.012 95 K CB 0.260 32.483 32.500 -0.462 0.000 0.903 95 K HN 0.947 nan 8.250 nan 0.000 0.485 96 G N 2.025 110.751 108.800 -0.124 0.000 2.205 96 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.261 96 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.261 96 G C 0.030 174.912 174.900 -0.030 0.000 0.980 96 G CA -0.019 45.039 45.100 -0.071 0.000 0.632 96 G HN 0.399 nan 8.290 nan 0.000 0.533 97 M N 1.411 121.019 119.600 0.012 0.000 2.472 97 M HA 0.442 4.921 4.480 -0.001 0.000 0.331 97 M C -2.274 174.078 176.300 0.086 0.000 1.170 97 M CA -2.749 52.579 55.300 0.046 0.000 1.009 97 M CB 1.054 33.698 32.600 0.072 0.000 1.672 97 M HN -0.041 nan 8.290 nan 0.000 0.453 98 P HA 0.365 nan 4.420 nan 0.000 0.272 98 P C -1.294 176.053 177.300 0.079 0.000 1.223 98 P CA -0.021 63.046 63.100 -0.055 0.000 0.784 98 P CB 0.295 31.935 31.700 -0.101 0.000 0.923 99 F N -1.615 118.342 119.950 0.011 0.000 2.626 99 F HA 0.611 5.137 4.527 -0.001 0.000 0.311 99 F C -1.177 174.620 175.800 -0.004 0.000 1.088 99 F CA -1.170 56.863 58.000 0.055 0.000 0.949 99 F CB 1.635 40.810 39.000 0.292 0.000 1.322 99 F HN 0.106 nan 8.300 nan 0.000 0.461 100 D N 2.633 123.140 120.400 0.178 0.000 2.481 100 D HA 0.374 5.014 4.640 -0.001 0.000 0.246 100 D C -1.933 174.489 176.300 0.203 0.000 1.109 100 D CA -0.227 53.825 54.000 0.087 0.000 0.845 100 D CB 2.119 42.922 40.800 0.004 0.000 1.160 100 D HN 0.615 nan 8.370 nan 0.000 0.534 101 L N 4.795 126.181 121.223 0.271 0.000 2.313 101 L HA 0.427 4.766 4.340 -0.001 0.000 0.283 101 L C -1.308 175.535 176.870 -0.045 0.000 1.013 101 L CA -0.698 54.199 54.840 0.095 0.000 0.816 101 L CB 1.272 43.471 42.059 0.234 0.000 1.236 101 L HN 0.484 nan 8.230 nan 0.000 0.419 102 C N 5.709 124.884 119.300 -0.209 0.000 2.364 102 C HA 0.617 5.076 4.460 -0.001 0.000 0.324 102 C C -0.758 174.107 174.990 -0.208 0.000 1.234 102 C CA -0.790 58.180 59.018 -0.079 0.000 1.417 102 C CB -0.294 27.444 27.740 -0.005 0.000 2.101 102 C HN 0.660 nan 8.230 nan 0.000 0.466 103 F N 5.968 125.988 119.950 0.117 0.000 2.404 103 F HA 0.568 5.094 4.527 -0.001 0.000 0.354 103 F C 0.062 175.923 175.800 0.103 0.000 1.122 103 F CA -0.633 57.454 58.000 0.145 0.000 1.080 103 F CB 1.224 40.374 39.000 0.250 0.000 1.131 103 F HN 0.396 nan 8.300 nan 0.000 0.471 104 L N 5.167 126.501 121.223 0.185 0.000 2.296 104 L HA 0.632 4.971 4.340 -0.001 0.000 0.286 104 L C -0.889 175.952 176.870 -0.050 0.000 1.023 104 L CA -0.585 54.294 54.840 0.066 0.000 0.812 104 L CB 1.290 43.356 42.059 0.012 0.000 1.223 104 L HN 0.346 nan 8.230 nan 0.000 0.421 105 V N 5.841 125.659 119.914 -0.161 0.000 2.488 105 V HA 0.403 4.522 4.120 -0.001 0.000 0.277 105 V C 0.182 176.026 176.094 -0.417 0.000 1.046 105 V CA -0.322 61.691 62.300 -0.478 0.000 0.986 105 V CB 0.726 32.201 31.823 -0.581 0.000 0.989 105 V HN 0.860 nan 8.190 nan 0.000 0.475 106 Q N 2.351 121.868 119.800 -0.473 0.000 2.552 106 Q HA 0.427 4.766 4.340 -0.001 0.000 0.289 106 Q C 0.983 176.842 176.000 -0.235 0.000 1.097 106 Q CA -0.735 54.898 55.803 -0.283 0.000 0.812 106 Q CB 2.003 30.626 28.738 -0.191 0.000 1.460 106 Q HN 0.657 nan 8.270 nan 0.000 0.452 107 S N 0.510 116.189 115.700 -0.034 0.000 2.368 107 S HA -0.240 4.230 4.470 -0.001 0.000 0.226 107 S C 1.813 176.550 174.600 0.228 0.000 1.044 107 S CA 2.230 60.516 58.200 0.143 0.000 1.062 107 S CB -0.370 62.905 63.200 0.125 0.000 0.931 107 S HN 0.762 nan 8.310 nan 0.000 0.440 108 S N 1.224 116.990 115.700 0.110 0.000 2.486 108 S HA 0.123 4.592 4.470 -0.001 0.000 0.220 108 S C 0.222 174.750 174.600 -0.120 0.000 1.011 108 S CA 0.283 58.581 58.200 0.162 0.000 0.921 108 S CB -0.205 63.130 63.200 0.225 0.000 0.785 108 S HN 0.660 nan 8.310 nan 0.000 0.517 109 D N -0.489 119.593 120.400 -0.531 0.000 2.643 109 D HA 0.387 5.026 4.640 -0.001 0.000 0.283 109 D C -1.458 174.293 176.300 -0.915 0.000 1.242 109 D CA -0.952 52.454 54.000 -0.991 0.000 0.863 109 D CB -0.071 40.057 40.800 -1.121 0.000 1.382 109 D HN 0.102 nan 8.370 nan 0.000 0.444 110 F N 0.192 119.725 119.950 -0.694 0.000 2.408 110 F HA 0.394 4.921 4.527 -0.001 0.000 0.344 110 F C 1.054 176.678 175.800 -0.294 0.000 1.112 110 F CA -0.449 57.335 58.000 -0.361 0.000 1.096 110 F CB 1.514 40.355 39.000 -0.265 0.000 1.129 110 F HN -0.140 nan 8.300 nan 0.000 0.486 111 K N 2.884 123.273 120.400 -0.019 0.000 2.213 111 K HA 0.580 4.899 4.320 -0.001 0.000 0.270 111 K C -1.219 175.393 176.600 0.019 0.000 1.002 111 K CA -0.637 55.628 56.287 -0.037 0.000 0.868 111 K CB 1.834 34.293 32.500 -0.068 0.000 1.093 111 K HN 0.338 nan 8.250 nan 0.000 0.454 112 V N 4.911 124.816 119.914 -0.015 0.000 2.378 112 V HA 0.319 4.439 4.120 -0.001 0.000 0.288 112 V C -0.526 175.504 176.094 -0.107 0.000 1.016 112 V CA -0.874 61.321 62.300 -0.174 0.000 0.840 112 V CB 1.252 32.950 31.823 -0.207 0.000 0.994 112 V HN 0.718 nan 8.190 nan 0.000 0.431 113 M N 5.301 124.801 119.600 -0.167 0.000 2.300 113 M HA 0.551 5.031 4.480 -0.001 0.000 0.348 113 M C -0.554 175.670 176.300 -0.126 0.000 1.151 113 M CA -0.270 54.982 55.300 -0.080 0.000 1.046 113 M CB 1.781 34.349 32.600 -0.054 0.000 1.647 113 M HN 0.366 nan 8.290 nan 0.000 0.451 114 V N 4.571 124.426 119.914 -0.097 0.000 2.378 114 V HA 0.377 4.497 4.120 -0.001 0.000 0.288 114 V C -0.099 175.918 176.094 -0.129 0.000 1.016 114 V CA -0.899 61.284 62.300 -0.195 0.000 0.840 114 V CB 1.345 32.864 31.823 -0.506 0.000 0.994 114 V HN 0.930 nan 8.190 nan 0.000 0.431 115 N N 4.003 122.665 118.700 -0.064 0.000 2.727 115 N HA -0.212 4.528 4.740 -0.001 0.000 0.249 115 N C 1.165 176.661 175.510 -0.023 0.000 1.048 115 N CA 1.474 54.505 53.050 -0.032 0.000 0.714 115 N CB -1.088 37.371 38.487 -0.048 0.000 0.959 115 N HN 1.564 nan 8.380 nan 0.000 0.544 116 G N -1.728 107.061 108.800 -0.018 0.000 2.148 116 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.254 116 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.254 116 G C -0.037 174.862 174.900 -0.003 0.000 0.981 116 G CA 0.532 45.628 45.100 -0.006 0.000 0.670 116 G HN 0.464 nan 8.290 nan 0.000 0.528 117 I N 0.319 120.887 120.570 -0.003 0.000 2.406 117 I HA 0.479 4.649 4.170 -0.001 0.000 0.290 117 I C 0.378 176.522 176.117 0.045 0.000 0.999 117 I CA -1.172 60.139 61.300 0.019 0.000 1.124 117 I CB 1.746 39.762 38.000 0.025 0.000 1.289 117 I HN 0.082 nan 8.210 nan 0.000 0.441 118 L N 6.477 127.726 121.223 0.043 0.000 2.628 118 L HA -0.036 4.303 4.340 -0.001 0.000 0.274 118 L C 0.116 177.062 176.870 0.127 0.000 1.209 118 L CA 1.097 55.970 54.840 0.056 0.000 0.930 118 L CB -0.281 41.789 42.059 0.019 0.000 1.183 118 L HN 0.641 nan 8.230 nan 0.000 0.492 119 F N 5.465 125.410 119.950 -0.007 0.000 2.537 119 F HA 0.405 4.932 4.527 -0.001 0.000 0.277 119 F C 0.143 175.998 175.800 0.091 0.000 1.013 119 F CA 0.498 58.524 58.000 0.043 0.000 1.332 119 F CB 0.492 39.518 39.000 0.043 0.000 1.108 119 F HN 0.250 nan 8.300 nan 0.000 0.679 120 V N 1.116 120.962 119.914 -0.113 0.000 3.087 120 V HA 0.442 4.561 4.120 -0.001 0.000 0.306 120 V C -1.595 174.478 176.094 -0.035 0.000 1.187 120 V CA -0.509 61.695 62.300 -0.159 0.000 0.999 120 V CB 2.298 34.051 31.823 -0.115 0.000 1.049 120 V HN 0.196 nan 8.190 nan 0.000 0.431 121 Q N 2.934 122.685 119.800 -0.081 0.000 2.312 121 Q HA 0.505 4.845 4.340 -0.001 0.000 0.263 121 Q C -2.008 173.862 176.000 -0.217 0.000 0.995 121 Q CA -0.538 55.131 55.803 -0.223 0.000 0.853 121 Q CB 2.774 31.302 28.738 -0.350 0.000 1.300 121 Q HN 0.704 nan 8.270 nan 0.000 0.448 122 Y N 2.365 122.351 120.300 -0.523 0.000 2.363 122 Y HA 0.387 4.936 4.550 -0.001 0.000 0.325 122 Y C -1.599 173.973 175.900 -0.547 0.000 0.984 122 Y CA -0.997 56.808 58.100 -0.492 0.000 1.248 122 Y CB 0.625 38.526 38.460 -0.932 0.000 1.116 122 Y HN 0.532 nan 8.280 nan 0.000 0.470 123 F N 4.820 124.417 119.950 -0.589 0.000 2.412 123 F HA 0.229 4.755 4.527 -0.001 0.000 0.348 123 F C 0.746 176.298 175.800 -0.415 0.000 1.102 123 F CA -0.266 57.465 58.000 -0.449 0.000 1.196 123 F CB 0.451 39.278 39.000 -0.288 0.000 1.144 123 F HN 0.424 nan 8.300 nan 0.000 0.541 124 H N 4.280 123.390 119.070 0.066 0.000 3.070 124 H HA 0.085 4.641 4.556 -0.001 0.000 0.313 124 H C 0.860 176.261 175.328 0.120 0.000 0.997 124 H CA 0.594 56.731 56.048 0.149 0.000 1.438 124 H CB 0.690 30.561 29.762 0.182 0.000 1.455 124 H HN 0.656 nan 8.280 nan 0.000 0.575 125 R N 1.947 122.622 120.500 0.292 0.000 2.225 125 R HA 0.121 4.460 4.340 -0.001 0.000 0.194 125 R C 0.443 176.863 176.300 0.201 0.000 0.957 125 R CA 0.338 56.560 56.100 0.205 0.000 1.042 125 R CB 0.754 31.180 30.300 0.209 0.000 1.004 125 R HN 0.383 nan 8.270 nan 0.000 0.509 126 V N -1.059 119.002 119.914 0.246 0.000 3.046 126 V HA 0.551 4.671 4.120 -0.001 0.000 0.316 126 V C -2.744 173.442 176.094 0.155 0.000 1.104 126 V CA -3.238 59.167 62.300 0.175 0.000 1.006 126 V CB 1.754 33.674 31.823 0.163 0.000 1.058 126 V HN -0.151 nan 8.190 nan 0.000 0.440 127 P HA 0.170 nan 4.420 nan 0.000 0.263 127 P C 0.357 177.626 177.300 -0.051 0.000 1.195 127 P CA 0.051 63.132 63.100 -0.033 0.000 0.762 127 P CB 0.033 31.703 31.700 -0.050 0.000 0.799 128 F N 1.608 121.406 119.950 -0.254 0.000 2.502 128 F HA -0.097 4.430 4.527 -0.001 0.000 0.298 128 F C 1.674 177.348 175.800 -0.211 0.000 1.111 128 F CA 0.930 58.754 58.000 -0.294 0.000 1.445 128 F CB -0.938 37.627 39.000 -0.725 0.000 1.081 128 F HN 0.368 nan 8.300 nan 0.000 0.558 129 H N 1.448 120.235 119.070 -0.472 0.000 2.521 129 H HA 0.076 4.632 4.556 -0.001 0.000 0.286 129 H C 1.572 176.858 175.328 -0.071 0.000 1.034 129 H CA 1.095 56.980 56.048 -0.272 0.000 1.278 129 H CB -0.121 29.415 29.762 -0.378 0.000 1.386 129 H HN 0.432 nan 8.280 nan 0.000 0.567 130 R N 0.693 121.224 120.500 0.052 0.000 2.339 130 R HA 0.049 4.389 4.340 -0.001 0.000 0.199 130 R C 0.282 176.640 176.300 0.096 0.000 1.018 130 R CA 0.038 56.178 56.100 0.067 0.000 1.036 130 R CB 0.306 30.640 30.300 0.057 0.000 0.899 130 R HN -0.070 nan 8.270 nan 0.000 0.473 131 V N 3.109 123.107 119.914 0.139 0.000 2.432 131 V HA 0.020 4.139 4.120 -0.001 0.000 0.275 131 V C 0.266 176.452 176.094 0.153 0.000 1.043 131 V CA -0.048 62.360 62.300 0.179 0.000 0.925 131 V CB 1.397 33.403 31.823 0.304 0.000 0.985 131 V HN 0.295 nan 8.190 nan 0.000 0.466 132 D N 1.393 121.853 120.400 0.100 0.000 2.520 132 D HA 0.127 4.766 4.640 -0.001 0.000 0.223 132 D C 0.275 176.599 176.300 0.040 0.000 1.186 132 D CA -0.032 54.016 54.000 0.081 0.000 0.821 132 D CB 0.723 41.561 40.800 0.063 0.000 1.072 132 D HN 0.459 nan 8.370 nan 0.000 0.518 133 T N 0.861 115.407 114.554 -0.014 0.000 2.952 133 T HA 0.484 4.833 4.350 -0.001 0.000 0.305 133 T C -0.941 173.692 174.700 -0.111 0.000 1.064 133 T CA -0.633 61.366 62.100 -0.169 0.000 1.008 133 T CB 2.263 70.796 68.868 -0.557 0.000 1.078 133 T HN 0.129 nan 8.240 nan 0.000 0.459 134 I N 3.131 123.639 120.570 -0.103 0.000 2.441 134 I HA 0.700 4.869 4.170 -0.001 0.000 0.295 134 I C -0.317 175.669 176.117 -0.217 0.000 0.994 134 I CA -0.274 60.898 61.300 -0.212 0.000 1.144 134 I CB 1.089 39.024 38.000 -0.108 0.000 1.314 134 I HN 0.772 nan 8.210 nan 0.000 0.445 135 S N 6.482 122.030 115.700 -0.254 0.000 2.570 135 S HA 0.825 5.294 4.470 -0.001 0.000 0.286 135 S C -1.236 173.322 174.600 -0.071 0.000 1.099 135 S CA -0.611 57.503 58.200 -0.142 0.000 0.913 135 S CB 2.107 65.210 63.200 -0.162 0.000 1.085 135 S HN 0.417 nan 8.310 nan 0.000 0.480 136 V N 3.431 123.382 119.914 0.062 0.000 2.686 136 V HA 0.650 4.769 4.120 -0.001 0.000 0.306 136 V C -0.608 175.544 176.094 0.097 0.000 1.065 136 V CA -0.673 61.676 62.300 0.081 0.000 0.894 136 V CB 1.471 33.362 31.823 0.112 0.000 1.004 136 V HN 1.109 nan 8.190 nan 0.000 0.424 137 N N 2.698 121.455 118.700 0.094 0.000 2.732 137 N HA 0.791 5.530 4.740 -0.001 0.000 0.259 137 N C -0.072 175.503 175.510 0.110 0.000 1.402 137 N CA 0.083 53.186 53.050 0.088 0.000 0.829 137 N CB 2.798 41.328 38.487 0.070 0.000 1.495 137 N HN 1.162 nan 8.380 nan 0.000 0.511 138 G N 0.215 109.064 108.800 0.082 0.000 2.451 138 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.208 138 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.208 138 G C -0.730 174.206 174.900 0.060 0.000 1.248 138 G CA -0.132 45.022 45.100 0.091 0.000 0.989 138 G HN 0.633 nan 8.290 nan 0.000 0.559 139 S N 0.972 116.720 115.700 0.080 0.000 3.456 139 S HA 0.454 4.923 4.470 -0.001 0.000 0.229 139 S C 0.422 174.952 174.600 -0.116 0.000 1.416 139 S CA 0.452 58.650 58.200 -0.004 0.000 1.197 139 S CB -0.832 62.373 63.200 0.009 0.000 1.201 139 S HN 1.735 nan 8.310 nan 0.000 0.479 140 V N -0.312 119.515 119.914 -0.144 0.000 2.962 140 V HA 0.714 4.833 4.120 -0.001 0.000 0.313 140 V C -0.838 175.186 176.094 -0.116 0.000 1.099 140 V CA -1.456 60.715 62.300 -0.214 0.000 0.971 140 V CB 1.844 33.428 31.823 -0.399 0.000 1.028 140 V HN 0.446 nan 8.190 nan 0.000 0.430 141 Q N 2.594 122.325 119.800 -0.115 0.000 2.306 141 Q HA 0.828 5.167 4.340 -0.001 0.000 0.265 141 Q C -1.533 174.375 176.000 -0.154 0.000 1.022 141 Q CA -0.907 54.831 55.803 -0.108 0.000 0.853 141 Q CB 2.658 31.338 28.738 -0.096 0.000 1.327 141 Q HN 0.766 nan 8.270 nan 0.000 0.449 142 L N 1.915 123.048 121.223 -0.151 0.000 2.322 142 L HA 0.342 4.682 4.340 -0.001 0.000 0.281 142 L C 0.391 177.147 176.870 -0.191 0.000 1.014 142 L CA -0.489 54.228 54.840 -0.205 0.000 0.815 142 L CB 2.056 43.995 42.059 -0.201 0.000 1.247 142 L HN 0.882 nan 8.230 nan 0.000 0.421 143 S N 1.498 117.051 115.700 -0.247 0.000 2.371 143 S HA 0.084 4.553 4.470 -0.001 0.000 0.219 143 S C -0.479 174.110 174.600 -0.018 0.000 1.040 143 S CA 0.728 58.844 58.200 -0.139 0.000 0.958 143 S CB 0.222 63.328 63.200 -0.157 0.000 0.860 143 S HN 0.609 nan 8.310 nan 0.000 0.487 144 Y N -1.172 119.046 120.300 -0.136 0.000 2.624 144 Y HA 0.722 5.272 4.550 -0.001 0.000 0.334 144 Y C -1.726 174.105 175.900 -0.115 0.000 1.155 144 Y CA -1.659 56.378 58.100 -0.106 0.000 1.046 144 Y CB 0.607 39.023 38.460 -0.073 0.000 1.316 144 Y HN -0.099 nan 8.280 nan 0.000 0.457 145 I N 3.363 124.020 120.570 0.145 0.000 2.418 145 I HA 0.619 4.788 4.170 -0.001 0.000 0.287 145 I C -0.577 175.546 176.117 0.010 0.000 1.008 145 I CA -0.609 60.714 61.300 0.038 0.000 1.104 145 I CB 2.080 40.076 38.000 -0.007 0.000 1.264 145 I HN 0.838 nan 8.210 nan 0.000 0.438 146 S N 5.056 120.684 115.700 -0.120 0.000 2.671 146 S HA 0.810 5.279 4.470 -0.001 0.000 0.299 146 S C -1.009 173.280 174.600 -0.517 0.000 1.116 146 S CA -0.709 57.372 58.200 -0.199 0.000 0.912 146 S CB 1.994 65.208 63.200 0.023 0.000 1.130 146 S HN 0.306 nan 8.310 nan 0.000 0.501 147 F N 0.041 120.076 119.950 0.143 0.000 2.561 147 F HA 0.622 5.149 4.527 -0.001 0.000 0.313 147 F C 0.321 176.179 175.800 0.096 0.000 1.126 147 F CA -0.481 57.604 58.000 0.140 0.000 0.918 147 F CB 2.247 41.326 39.000 0.131 0.000 1.199 147 F HN 0.613 nan 8.300 nan 0.000 0.444 148 Q N 0.000 119.954 119.800 0.256 0.000 2.315 148 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 148 Q CA 0.000 55.900 55.803 0.162 0.000 1.022 148 Q CB 0.000 28.807 28.738 0.114 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481