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 2fsa_1_C DATA FIRST_RESID 8 DATA SEQUENCE KLYCICKTPY DESKFYIGCD RCQNWYHGRC VGILQSEAEL IDEYVCPQCQ DATA SEQUENCE STEDAXTVLT PLTEKDYEGL KRVLRSLQAH KXAWPFLEPV DPNDAPDYYG DATA SEQUENCE VIKEPXDLAT XEERVQRRYY EKLTEFVADX TKIFDNCRYY NPSDSPFYQC DATA SEQUENCE AEVLESFFVQ KLKGFK 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.569 176.600 -0.052 0.000 0.988 8 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 8 K CB 0.000 32.419 32.500 -0.135 0.000 1.064 9 L N 3.535 124.656 121.223 -0.170 0.000 2.330 9 L HA 0.640 4.979 4.340 -0.001 0.000 0.271 9 L C -0.928 175.779 176.870 -0.270 0.000 1.013 9 L CA -0.987 53.820 54.840 -0.055 0.000 0.816 9 L CB 1.105 43.159 42.059 -0.008 0.000 1.287 9 L HN 0.577 nan 8.230 nan 0.000 0.435 10 Y N -0.535 119.770 120.300 0.007 0.000 2.634 10 Y HA 0.550 5.100 4.550 -0.000 0.000 0.340 10 Y C 0.393 176.244 175.900 -0.080 0.000 1.058 10 Y CA -0.874 57.196 58.100 -0.051 0.000 1.081 10 Y CB 1.382 39.836 38.460 -0.010 0.000 1.295 10 Y HN 0.816 nan 8.280 nan 0.000 0.487 11 C N 0.579 119.841 119.300 -0.064 0.000 0.168 11 C HA -0.248 4.211 4.460 -0.001 0.000 0.017 11 C C 1.988 177.057 174.990 0.132 0.000 0.171 11 C CA 0.068 59.059 59.018 -0.045 0.000 0.499 11 C CB -1.228 26.514 27.740 0.003 0.000 3.212 11 C HN 0.980 nan 8.230 nan 0.000 1.118 12 I N 0.804 121.555 120.570 0.302 0.000 2.439 12 I HA 0.005 4.174 4.170 -0.001 0.000 0.251 12 I C 2.003 178.217 176.117 0.162 0.000 1.139 12 I CA 2.132 63.574 61.300 0.236 0.000 1.438 12 I CB -1.126 37.010 38.000 0.226 0.000 1.085 12 I HN 0.904 nan 8.210 nan 0.000 0.427 13 C N 0.424 119.831 119.300 0.177 0.000 2.449 13 C HA 0.153 4.613 4.460 -0.001 0.000 0.283 13 C C 1.113 176.183 174.990 0.132 0.000 1.453 13 C CA -0.804 58.305 59.018 0.152 0.000 1.779 13 C CB -1.454 26.399 27.740 0.189 0.000 1.779 13 C HN 0.528 nan 8.230 nan 0.000 0.546 14 K N 2.384 122.860 120.400 0.127 0.000 4.405 14 K HA -0.153 4.167 4.320 -0.001 0.000 0.287 14 K C 0.175 176.848 176.600 0.122 0.000 0.905 14 K CA 1.713 58.060 56.287 0.100 0.000 0.867 14 K CB -2.148 30.392 32.500 0.066 0.000 1.652 14 K HN 0.961 nan 8.250 nan 0.000 0.435 15 T N -2.163 112.499 114.554 0.180 0.000 2.901 15 T HA 0.690 5.039 4.350 -0.001 0.000 0.293 15 T C -2.845 172.010 174.700 0.258 0.000 1.084 15 T CA -2.318 59.898 62.100 0.195 0.000 1.008 15 T CB 2.977 71.975 68.868 0.218 0.000 1.170 15 T HN -0.157 nan 8.240 nan 0.000 0.509 16 P HA 0.156 nan 4.420 nan 0.000 0.270 16 P C -0.913 176.543 177.300 0.260 0.000 1.223 16 P CA -0.435 62.813 63.100 0.247 0.000 0.785 16 P CB 0.072 31.863 31.700 0.151 0.000 0.923 17 Y N 1.850 122.190 120.300 0.067 0.000 2.610 17 Y HA 0.098 4.648 4.550 -0.001 0.000 0.332 17 Y C 0.164 176.053 175.900 -0.018 0.000 1.201 17 Y CA 0.383 58.369 58.100 -0.189 0.000 1.465 17 Y CB 0.022 38.174 38.460 -0.514 0.000 1.283 17 Y HN 0.252 nan 8.280 nan 0.000 0.563 18 D N 5.196 125.205 120.400 -0.652 0.000 2.462 18 D HA 0.089 4.728 4.640 -0.001 0.000 0.245 18 D C 0.545 176.364 176.300 -0.801 0.000 1.122 18 D CA -0.344 53.358 54.000 -0.497 0.000 0.864 18 D CB 1.295 42.031 40.800 -0.107 0.000 1.098 18 D HN 0.796 nan 8.370 nan 0.000 0.541 19 E N 1.719 121.442 120.200 -0.796 0.000 2.273 19 E HA -0.181 4.168 4.350 -0.001 0.000 0.198 19 E C 1.437 177.944 176.600 -0.156 0.000 1.002 19 E CA 1.540 57.678 56.400 -0.437 0.000 0.828 19 E CB 0.200 29.813 29.700 -0.146 0.000 0.747 19 E HN 0.370 nan 8.360 nan 0.000 0.491 20 S N -1.148 114.476 115.700 -0.127 0.000 2.524 20 S HA 0.100 4.569 4.470 -0.001 0.000 0.216 20 S C 0.647 175.247 174.600 -0.001 0.000 0.987 20 S CA -0.360 57.813 58.200 -0.044 0.000 0.909 20 S CB 0.129 63.298 63.200 -0.051 0.000 0.781 20 S HN -0.098 nan 8.310 nan 0.000 0.521 21 K N 1.485 121.891 120.400 0.010 0.000 2.087 21 K HA 0.354 4.673 4.320 -0.001 0.000 0.255 21 K C -0.858 175.832 176.600 0.149 0.000 0.988 21 K CA -0.864 55.434 56.287 0.017 0.000 0.915 21 K CB 0.493 32.909 32.500 -0.139 0.000 1.043 21 K HN 0.313 nan 8.250 nan 0.000 0.457 22 F N 2.281 122.210 119.950 -0.034 0.000 2.420 22 F HA 0.246 4.772 4.527 -0.001 0.000 0.352 22 F C -0.944 174.862 175.800 0.010 0.000 1.108 22 F CA -0.430 57.599 58.000 0.047 0.000 1.162 22 F CB 0.241 39.250 39.000 0.015 0.000 1.118 22 F HN 0.304 nan 8.300 nan 0.000 0.510 23 Y N 6.485 126.426 120.300 -0.599 0.000 2.509 23 Y HA 0.617 5.166 4.550 -0.002 0.000 0.341 23 Y C -0.388 175.176 175.900 -0.560 0.000 1.038 23 Y CA -1.072 56.779 58.100 -0.414 0.000 1.089 23 Y CB 1.800 40.209 38.460 -0.085 0.000 1.241 23 Y HN 0.578 nan 8.280 nan 0.000 0.468 24 I N 1.011 121.558 120.570 -0.038 0.000 2.582 24 I HA 0.733 4.903 4.170 -0.001 0.000 0.292 24 I C -0.417 175.731 176.117 0.050 0.000 1.066 24 I CA -0.567 60.688 61.300 -0.075 0.000 1.053 24 I CB 1.657 39.428 38.000 -0.382 0.000 1.241 24 I HN 0.748 nan 8.210 nan 0.000 0.421 25 G N 5.470 114.088 108.800 -0.303 0.000 2.367 25 G HA2 0.404 4.363 3.960 -0.001 0.000 0.314 25 G HA3 0.404 4.363 3.960 -0.001 0.000 0.314 25 G C -1.039 173.799 174.900 -0.104 0.000 1.130 25 G CA -0.405 44.289 45.100 -0.676 0.000 0.864 25 G HN 0.715 nan 8.290 nan 0.000 0.486 26 C N 2.392 121.706 119.300 0.023 0.000 2.415 26 C HA 0.322 4.781 4.460 -0.001 0.000 0.369 26 C C 1.338 176.294 174.990 -0.057 0.000 1.279 26 C CA -0.541 58.525 59.018 0.080 0.000 1.886 26 C CB -0.497 27.300 27.740 0.095 0.000 2.468 26 C HN 0.867 nan 8.230 nan 0.000 0.553 27 D N 2.022 122.388 120.400 -0.056 0.000 2.269 27 D HA -0.053 4.586 4.640 -0.001 0.000 0.208 27 D C 2.013 178.276 176.300 -0.062 0.000 0.963 27 D CA 1.040 55.002 54.000 -0.064 0.000 0.864 27 D CB 0.224 40.998 40.800 -0.042 0.000 0.936 27 D HN 0.541 nan 8.370 nan 0.000 0.505 28 R N 0.131 120.589 120.500 -0.070 0.000 2.055 28 R HA 0.024 4.363 4.340 -0.001 0.000 0.226 28 R C 2.360 178.637 176.300 -0.039 0.000 1.135 28 R CA 1.144 57.209 56.100 -0.058 0.000 0.959 28 R CB -1.074 29.181 30.300 -0.076 0.000 0.854 28 R HN 0.412 nan 8.270 nan 0.000 0.431 29 C N -0.429 118.857 119.300 -0.024 0.000 2.780 29 C HA 0.280 4.740 4.460 -0.001 0.000 0.267 29 C C 0.604 175.584 174.990 -0.016 0.000 1.266 29 C CA -0.427 58.590 59.018 -0.002 0.000 1.709 29 C CB 0.268 28.033 27.740 0.041 0.000 1.975 29 C HN 0.423 nan 8.230 nan 0.000 0.582 30 Q N 1.039 120.809 119.800 -0.049 0.000 2.489 30 Q HA -0.136 4.203 4.340 -0.001 0.000 0.259 30 Q C -0.862 175.044 176.000 -0.156 0.000 0.934 30 Q CA 1.107 56.842 55.803 -0.113 0.000 1.131 30 Q CB -2.173 26.526 28.738 -0.065 0.000 1.472 30 Q HN 0.827 nan 8.270 nan 0.000 0.560 31 N N -0.790 117.856 118.700 -0.091 0.000 2.482 31 N HA 0.477 5.217 4.740 -0.001 0.000 0.279 31 N C -0.223 175.146 175.510 -0.234 0.000 1.182 31 N CA -0.159 52.823 53.050 -0.114 0.000 0.969 31 N CB 0.478 38.903 38.487 -0.103 0.000 1.201 31 N HN 0.037 nan 8.380 nan 0.000 0.523 32 W N 0.526 121.750 121.300 -0.125 0.000 2.551 32 W HA 0.442 5.101 4.660 -0.001 0.000 0.330 32 W C -0.602 175.760 176.519 -0.262 0.000 1.063 32 W CA -0.391 56.933 57.345 -0.034 0.000 1.222 32 W CB 0.691 30.140 29.460 -0.019 0.000 1.349 32 W HN 0.345 nan 8.180 nan 0.000 0.536 33 Y N -0.117 120.401 120.300 0.363 0.000 2.553 33 Y HA 0.308 4.857 4.550 -0.002 0.000 0.347 33 Y C -0.167 175.713 175.900 -0.033 0.000 1.019 33 Y CA -1.637 56.557 58.100 0.157 0.000 1.032 33 Y CB 1.288 39.830 38.460 0.136 0.000 1.284 33 Y HN 0.325 nan 8.280 nan 0.000 0.466 34 H N 0.400 119.486 119.070 0.027 0.000 2.848 34 H HA 0.145 4.700 4.556 -0.001 0.000 0.317 34 H C 1.154 176.445 175.328 -0.062 0.000 1.046 34 H CA 0.509 56.399 56.048 -0.264 0.000 1.470 34 H CB 1.151 30.779 29.762 -0.224 0.000 1.483 34 H HN 1.035 nan 8.280 nan 0.000 0.548 35 G N 3.189 112.026 108.800 0.063 0.000 2.469 35 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.220 35 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.220 35 G C 1.685 176.685 174.900 0.167 0.000 1.136 35 G CA 0.743 45.963 45.100 0.200 0.000 0.759 35 G HN 0.614 nan 8.290 nan 0.000 0.562 36 R N -0.582 120.003 120.500 0.141 0.000 2.092 36 R HA -0.040 4.299 4.340 -0.001 0.000 0.231 36 R C 2.525 178.877 176.300 0.086 0.000 1.119 36 R CA 1.467 57.617 56.100 0.083 0.000 0.970 36 R CB -0.530 29.787 30.300 0.028 0.000 0.864 36 R HN 0.375 nan 8.270 nan 0.000 0.440 37 C N -0.028 119.347 119.300 0.125 0.000 2.440 37 C HA -0.041 4.418 4.460 -0.001 0.000 0.278 37 C C 2.417 177.482 174.990 0.124 0.000 1.295 37 C CA 0.810 59.912 59.018 0.139 0.000 1.738 37 C CB -0.402 27.470 27.740 0.220 0.000 1.987 37 C HN 0.573 nan 8.230 nan 0.000 0.492 38 V N -0.945 119.047 119.914 0.129 0.000 3.649 38 V HA 0.437 4.556 4.120 -0.001 0.000 0.275 38 V C 1.292 177.445 176.094 0.098 0.000 1.281 38 V CA 0.886 63.249 62.300 0.106 0.000 1.143 38 V CB -1.255 30.642 31.823 0.125 0.000 0.892 38 V HN 0.665 nan 8.190 nan 0.000 0.441 39 G N 1.231 110.083 108.800 0.086 0.000 2.248 39 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.263 39 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.263 39 G C -0.342 174.604 174.900 0.075 0.000 1.082 39 G CA 0.265 45.408 45.100 0.071 0.000 0.863 39 G HN 0.467 nan 8.290 nan 0.000 0.495 40 I N 0.917 121.535 120.570 0.081 0.000 2.411 40 I HA 0.389 4.558 4.170 -0.001 0.000 0.284 40 I C 1.030 177.198 176.117 0.086 0.000 1.012 40 I CA -1.110 60.233 61.300 0.073 0.000 1.119 40 I CB 1.148 39.157 38.000 0.015 0.000 1.261 40 I HN 0.059 nan 8.210 nan 0.000 0.448 41 L N 5.220 126.463 121.223 0.034 0.000 2.476 41 L HA 0.136 4.476 4.340 -0.001 0.000 0.264 41 L C 1.362 178.173 176.870 -0.098 0.000 1.224 41 L CA -0.128 54.698 54.840 -0.025 0.000 0.821 41 L CB 0.278 42.318 42.059 -0.033 0.000 1.101 41 L HN 0.535 nan 8.230 nan 0.000 0.488 42 Q N -0.021 119.628 119.800 -0.252 0.000 2.291 42 Q HA -0.024 4.315 4.340 -0.001 0.000 0.211 42 Q C 1.059 176.928 176.000 -0.219 0.000 0.925 42 Q CA 0.408 55.947 55.803 -0.440 0.000 0.949 42 Q CB 0.213 28.574 28.738 -0.629 0.000 1.015 42 Q HN 0.806 nan 8.270 nan 0.000 0.477 43 S N -1.104 114.527 115.700 -0.116 0.000 2.731 43 S HA -0.050 4.419 4.470 -0.001 0.000 0.244 43 S C 1.644 176.227 174.600 -0.028 0.000 1.084 43 S CA -0.088 58.073 58.200 -0.065 0.000 0.877 43 S CB -0.053 63.117 63.200 -0.050 0.000 0.798 43 S HN 0.418 nan 8.310 nan 0.000 0.496 44 E N 2.100 122.293 120.200 -0.013 0.000 2.216 44 E HA 0.217 4.566 4.350 -0.001 0.000 0.192 44 E C 1.959 178.581 176.600 0.037 0.000 0.988 44 E CA 0.780 57.190 56.400 0.016 0.000 0.834 44 E CB -0.315 29.401 29.700 0.025 0.000 0.772 44 E HN 0.598 nan 8.360 nan 0.000 0.479 45 A N 1.467 124.312 122.820 0.041 0.000 2.066 45 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 45 A C 1.644 179.281 177.584 0.087 0.000 1.157 45 A CA 0.971 53.058 52.037 0.083 0.000 0.670 45 A CB -0.137 18.970 19.000 0.177 0.000 0.804 45 A HN 0.055 nan 8.150 nan 0.000 0.453 46 E N -0.694 119.536 120.200 0.050 0.000 2.371 46 E HA 0.069 4.418 4.350 -0.001 0.000 0.194 46 E C 1.712 178.338 176.600 0.042 0.000 1.012 46 E CA 0.295 56.724 56.400 0.048 0.000 0.860 46 E CB -0.122 29.587 29.700 0.016 0.000 0.811 46 E HN 0.657 nan 8.360 nan 0.000 0.502 47 L N 0.530 121.776 121.223 0.038 0.000 2.145 47 L HA 0.216 4.555 4.340 -0.001 0.000 0.201 47 L C 0.914 177.809 176.870 0.043 0.000 1.075 47 L CA 0.185 55.045 54.840 0.034 0.000 0.773 47 L CB 0.055 42.130 42.059 0.026 0.000 0.936 47 L HN 0.043 nan 8.230 nan 0.000 0.451 48 I N -1.936 118.668 120.570 0.056 0.000 2.993 48 I HA -0.034 4.135 4.170 -0.001 0.000 0.286 48 I C 0.385 176.541 176.117 0.065 0.000 1.215 48 I CA 0.299 61.638 61.300 0.065 0.000 1.393 48 I CB 0.374 38.431 38.000 0.095 0.000 1.371 48 I HN 0.079 nan 8.210 nan 0.000 0.602 49 D N 1.139 121.573 120.400 0.057 0.000 2.441 49 D HA 0.166 4.805 4.640 -0.001 0.000 0.210 49 D C -0.064 176.268 176.300 0.053 0.000 1.102 49 D CA 0.145 54.175 54.000 0.050 0.000 0.840 49 D CB 0.601 41.421 40.800 0.034 0.000 0.990 49 D HN 0.730 nan 8.370 nan 0.000 0.505 50 E N -0.530 119.709 120.200 0.065 0.000 2.343 50 E HA 0.261 4.610 4.350 -0.001 0.000 0.278 50 E C -1.908 174.762 176.600 0.116 0.000 0.910 50 E CA -0.922 55.515 56.400 0.062 0.000 0.757 50 E CB 1.415 31.126 29.700 0.019 0.000 1.218 50 E HN -0.019 nan 8.360 nan 0.000 0.435 51 Y N 3.077 123.357 120.300 -0.033 0.000 2.425 51 Y HA 0.556 5.106 4.550 -0.001 0.000 0.344 51 Y C -1.740 174.122 175.900 -0.063 0.000 0.969 51 Y CA -0.639 57.438 58.100 -0.039 0.000 1.052 51 Y CB 1.669 40.110 38.460 -0.031 0.000 1.215 51 Y HN 0.282 nan 8.280 nan 0.000 0.451 52 V N 6.116 125.446 119.914 -0.973 0.000 2.407 52 V HA 0.278 4.398 4.120 -0.001 0.000 0.291 52 V C 0.008 175.431 176.094 -1.118 0.000 1.018 52 V CA -1.144 60.703 62.300 -0.756 0.000 0.842 52 V CB 0.771 32.358 31.823 -0.394 0.000 0.996 52 V HN 1.079 nan 8.190 nan 0.000 0.426 53 C N 4.402 123.213 119.300 -0.815 0.000 2.705 53 C HA 0.342 4.801 4.460 -0.001 0.000 0.382 53 C C -0.574 174.177 174.990 -0.399 0.000 1.322 53 C CA -0.859 57.774 59.018 -0.642 0.000 2.290 53 C CB 0.425 27.686 27.740 -0.797 0.000 2.650 53 C HN 0.696 nan 8.230 nan 0.000 0.695 54 P HA -0.142 nan 4.420 nan 0.000 0.215 54 P C 1.780 179.006 177.300 -0.123 0.000 1.157 54 P CA 1.954 64.962 63.100 -0.154 0.000 0.874 54 P CB -0.081 31.564 31.700 -0.092 0.000 0.790 55 Q N -1.583 118.147 119.800 -0.117 0.000 2.084 55 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 55 Q C 2.253 178.211 176.000 -0.069 0.000 0.978 55 Q CA 1.492 57.260 55.803 -0.058 0.000 0.844 55 Q CB -0.830 27.905 28.738 -0.004 0.000 0.898 55 Q HN 0.253 nan 8.270 nan 0.000 0.426 56 C N 0.200 119.437 119.300 -0.106 0.000 2.440 56 C HA -0.112 4.348 4.460 -0.001 0.000 0.278 56 C C 2.670 177.594 174.990 -0.109 0.000 1.295 56 C CA 0.812 59.770 59.018 -0.100 0.000 1.738 56 C CB -0.592 27.073 27.740 -0.125 0.000 1.987 56 C HN 0.521 nan 8.230 nan 0.000 0.492 57 Q N 1.172 120.887 119.800 -0.141 0.000 2.084 57 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 57 Q C 2.358 178.311 176.000 -0.079 0.000 0.978 57 Q CA 2.212 57.941 55.803 -0.122 0.000 0.844 57 Q CB -0.610 28.043 28.738 -0.142 0.000 0.898 57 Q HN 0.582 nan 8.270 nan 0.000 0.426 58 S N -1.408 114.251 115.700 -0.068 0.000 2.368 58 S HA -0.149 4.320 4.470 -0.001 0.000 0.225 58 S C 1.810 176.388 174.600 -0.037 0.000 1.030 58 S CA 1.744 59.917 58.200 -0.045 0.000 0.999 58 S CB -0.510 62.669 63.200 -0.035 0.000 0.844 58 S HN 0.613 nan 8.310 nan 0.000 0.459 59 T N 1.785 116.316 114.554 -0.039 0.000 2.777 59 T HA -0.034 4.315 4.350 -0.001 0.000 0.266 59 T C 1.681 176.363 174.700 -0.031 0.000 1.040 59 T CA 1.410 63.492 62.100 -0.030 0.000 1.141 59 T CB -0.335 68.516 68.868 -0.029 0.000 0.868 59 T HN 0.537 nan 8.240 nan 0.000 0.444 60 E N 0.687 120.862 120.200 -0.042 0.000 2.110 60 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 60 E C 1.938 178.519 176.600 -0.031 0.000 0.988 60 E CA 1.002 57.378 56.400 -0.039 0.000 0.804 60 E CB -0.046 29.621 29.700 -0.054 0.000 0.745 60 E HN 0.426 nan 8.360 nan 0.000 0.458 61 D N 0.715 121.095 120.400 -0.034 0.000 2.144 61 D HA -0.049 4.590 4.640 -0.001 0.000 0.200 61 D C 0.879 177.169 176.300 -0.017 0.000 0.978 61 D CA 0.718 54.702 54.000 -0.026 0.000 0.833 61 D CB -0.224 40.558 40.800 -0.030 0.000 0.961 61 D HN 0.095 nan 8.370 nan 0.000 0.470 65 V N 0.654 120.579 119.914 0.018 0.000 3.623 65 V HA 0.532 4.651 4.120 -0.001 0.000 0.271 65 V C 1.743 177.850 176.094 0.022 0.000 1.248 65 V CA 0.442 62.751 62.300 0.015 0.000 1.156 65 V CB -0.735 31.091 31.823 0.004 0.000 0.870 65 V HN 0.514 nan 8.190 nan 0.000 0.453 66 L N 0.778 122.014 121.223 0.022 0.000 2.672 66 L HA 0.246 4.585 4.340 -0.001 0.000 0.236 66 L C 1.413 178.299 176.870 0.027 0.000 1.092 66 L CA 0.614 55.468 54.840 0.023 0.000 0.887 66 L CB 0.113 42.181 42.059 0.015 0.000 1.168 66 L HN 0.477 nan 8.230 nan 0.000 0.502 67 T N -1.606 112.965 114.554 0.028 0.000 2.860 67 T HA 0.286 4.635 4.350 -0.001 0.000 0.299 67 T C -2.428 172.299 174.700 0.044 0.000 1.045 67 T CA -1.462 60.656 62.100 0.029 0.000 1.071 67 T CB 0.483 69.365 68.868 0.022 0.000 0.985 67 T HN -0.191 nan 8.240 nan 0.000 0.537 68 P HA 0.185 nan 4.420 nan 0.000 0.266 68 P C -0.472 176.879 177.300 0.085 0.000 1.195 68 P CA -0.265 62.873 63.100 0.063 0.000 0.768 68 P CB 0.288 32.017 31.700 0.048 0.000 0.838 69 L N 2.481 123.783 121.223 0.132 0.000 2.319 69 L HA 0.265 4.605 4.340 -0.001 0.000 0.280 69 L C 1.366 178.354 176.870 0.196 0.000 1.099 69 L CA -0.205 54.739 54.840 0.173 0.000 0.828 69 L CB 0.537 42.740 42.059 0.241 0.000 1.150 69 L HN 0.471 nan 8.230 nan 0.000 0.442 70 T N -1.601 113.042 114.554 0.147 0.000 2.852 70 T HA 0.219 4.568 4.350 -0.001 0.000 0.281 70 T C 0.952 175.752 174.700 0.166 0.000 0.993 70 T CA -0.808 61.360 62.100 0.113 0.000 0.933 70 T CB 1.311 70.206 68.868 0.045 0.000 1.187 70 T HN 0.466 nan 8.240 nan 0.000 0.559 71 E N 0.050 120.306 120.200 0.094 0.000 2.106 71 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 71 E C 1.959 178.617 176.600 0.097 0.000 0.984 71 E CA 0.798 57.252 56.400 0.091 0.000 0.806 71 E CB -0.212 29.509 29.700 0.034 0.000 0.750 71 E HN 0.506 nan 8.360 nan 0.000 0.458 72 K N 1.220 121.642 120.400 0.038 0.000 2.097 72 K HA -0.126 4.193 4.320 -0.001 0.000 0.205 72 K C 1.454 178.023 176.600 -0.051 0.000 1.050 72 K CA 0.969 57.246 56.287 -0.017 0.000 0.938 72 K CB -0.150 32.314 32.500 -0.060 0.000 0.718 72 K HN 0.038 nan 8.250 nan 0.000 0.442 73 D N -0.431 119.951 120.400 -0.030 0.000 2.117 73 D HA -0.178 4.461 4.640 -0.001 0.000 0.197 73 D C 1.906 178.231 176.300 0.041 0.000 0.987 73 D CA 1.122 55.081 54.000 -0.068 0.000 0.829 73 D CB -0.325 40.499 40.800 0.041 0.000 0.961 73 D HN 0.230 nan 8.370 nan 0.000 0.460 74 Y N 1.583 121.912 120.300 0.048 0.000 2.352 74 Y HA -0.103 4.447 4.550 -0.001 0.000 0.292 74 Y C 2.258 178.194 175.900 0.059 0.000 1.136 74 Y CA 0.999 59.141 58.100 0.069 0.000 1.227 74 Y CB 0.046 38.549 38.460 0.071 0.000 0.991 74 Y HN 0.067 nan 8.280 nan 0.000 0.545 75 E N -1.207 119.083 120.200 0.150 0.000 2.150 75 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 75 E C 2.453 179.095 176.600 0.070 0.000 0.985 75 E CA 0.852 57.309 56.400 0.095 0.000 0.814 75 E CB -0.351 29.376 29.700 0.045 0.000 0.752 75 E HN 0.537 nan 8.360 nan 0.000 0.466 76 G N 1.247 110.070 108.800 0.038 0.000 2.403 76 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.216 76 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.216 76 G C 1.594 176.645 174.900 0.251 0.000 1.154 76 G CA 0.148 45.319 45.100 0.119 0.000 0.784 76 G HN 0.058 nan 8.290 nan 0.000 0.538 77 L N -0.016 121.258 121.223 0.084 0.000 2.046 77 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 77 L C 2.943 179.807 176.870 -0.010 0.000 1.077 77 L CA 1.231 55.920 54.840 -0.251 0.000 0.747 77 L CB -0.305 41.419 42.059 -0.559 0.000 0.896 77 L HN 0.183 nan 8.230 nan 0.000 0.432 78 K N -0.347 120.105 120.400 0.087 0.000 2.057 78 K HA -0.194 4.125 4.320 -0.001 0.000 0.207 78 K C 2.271 178.957 176.600 0.144 0.000 1.049 78 K CA 1.030 57.403 56.287 0.143 0.000 0.931 78 K CB -0.212 32.377 32.500 0.148 0.000 0.714 78 K HN 0.186 nan 8.250 nan 0.000 0.440 79 R N 1.314 121.892 120.500 0.131 0.000 2.070 79 R HA -0.136 4.203 4.340 -0.001 0.000 0.233 79 R C 2.099 178.503 176.300 0.174 0.000 1.137 79 R CA 1.596 57.778 56.100 0.136 0.000 0.945 79 R CB -0.393 29.977 30.300 0.116 0.000 0.845 79 R HN 0.012 nan 8.270 nan 0.000 0.430 80 V N 1.783 121.809 119.914 0.187 0.000 2.261 80 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 80 V C 2.480 178.762 176.094 0.313 0.000 1.047 80 V CA 1.679 64.125 62.300 0.244 0.000 1.015 80 V CB -0.673 31.273 31.823 0.205 0.000 0.642 80 V HN 0.335 nan 8.190 nan 0.000 0.446 81 L N 0.248 121.656 121.223 0.310 0.000 2.042 81 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 81 L C 2.565 179.569 176.870 0.223 0.000 1.076 81 L CA 1.990 57.007 54.840 0.295 0.000 0.749 81 L CB -0.702 41.536 42.059 0.298 0.000 0.893 81 L HN 0.176 nan 8.230 nan 0.000 0.432 82 R N -0.782 119.838 120.500 0.199 0.000 2.096 82 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 82 R C 2.482 178.896 176.300 0.190 0.000 1.127 82 R CA 1.463 57.664 56.100 0.169 0.000 0.968 82 R CB -0.444 29.943 30.300 0.144 0.000 0.861 82 R HN 0.691 nan 8.270 nan 0.000 0.440 83 S N 0.496 116.341 115.700 0.241 0.000 2.402 83 S HA -0.065 4.404 4.470 -0.001 0.000 0.229 83 S C 1.983 176.776 174.600 0.321 0.000 1.021 83 S CA 0.677 59.059 58.200 0.304 0.000 0.974 83 S CB -0.152 63.290 63.200 0.403 0.000 0.800 83 S HN 0.121 nan 8.310 nan 0.000 0.484 84 L N 1.511 122.928 121.223 0.324 0.000 2.056 84 L HA 0.016 4.356 4.340 -0.001 0.000 0.207 84 L C 2.870 179.845 176.870 0.175 0.000 1.078 84 L CA 1.719 56.710 54.840 0.251 0.000 0.749 84 L CB -1.572 40.624 42.059 0.228 0.000 0.901 84 L HN 0.503 nan 8.230 nan 0.000 0.433 85 Q N -0.805 119.092 119.800 0.161 0.000 2.226 85 Q HA -0.108 4.231 4.340 -0.001 0.000 0.204 85 Q C 2.032 178.113 176.000 0.135 0.000 0.975 85 Q CA 1.444 57.328 55.803 0.136 0.000 0.866 85 Q CB -0.061 28.748 28.738 0.118 0.000 0.915 85 Q HN 0.501 nan 8.270 nan 0.000 0.440 86 A N -0.039 122.861 122.820 0.134 0.000 2.178 86 A HA -0.051 4.268 4.320 -0.001 0.000 0.211 86 A C 0.605 178.237 177.584 0.080 0.000 1.157 86 A CA -0.144 51.954 52.037 0.102 0.000 0.780 86 A CB -0.174 18.882 19.000 0.092 0.000 0.828 86 A HN 0.272 nan 8.150 nan 0.000 0.476 87 H N 1.623 120.675 119.070 -0.030 0.000 2.815 87 H HA 0.141 4.696 4.556 -0.001 0.000 0.350 87 H C 0.198 175.516 175.328 -0.016 0.000 1.080 87 H CA 0.613 56.582 56.048 -0.131 0.000 1.433 87 H CB 0.523 30.096 29.762 -0.316 0.000 1.432 87 H HN 0.270 nan 8.280 nan 0.000 0.592 91 W N 1.680 122.988 121.300 0.014 0.000 2.313 91 W HA -0.097 4.563 4.660 -0.001 0.000 0.293 91 W C -1.335 175.107 176.519 -0.129 0.000 1.216 91 W CA 2.083 59.405 57.345 -0.039 0.000 1.223 91 W CB -2.022 27.418 29.460 -0.033 0.000 1.138 91 W HN 0.414 nan 8.180 nan 0.000 0.535 92 P HA -0.011 nan 4.420 nan 0.000 0.249 92 P C 0.487 177.247 177.300 -0.899 0.000 1.229 92 P CA 0.718 63.146 63.100 -1.121 0.000 0.788 92 P CB -0.541 30.252 31.700 -1.512 0.000 1.072 93 F N -1.346 118.498 119.950 -0.176 0.000 2.706 93 F HA 0.290 4.816 4.527 -0.001 0.000 0.313 93 F C 2.067 177.809 175.800 -0.098 0.000 1.096 93 F CA -0.272 57.642 58.000 -0.143 0.000 1.219 93 F CB -0.711 38.203 39.000 -0.142 0.000 1.051 93 F HN -0.283 nan 8.300 nan 0.000 0.568 94 L N -0.590 120.663 121.223 0.050 0.000 2.093 94 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 94 L C 0.766 177.651 176.870 0.024 0.000 1.085 94 L CA 1.336 56.209 54.840 0.055 0.000 0.755 94 L CB -0.197 41.905 42.059 0.072 0.000 0.904 94 L HN 0.016 nan 8.230 nan 0.000 0.435 95 E N -1.406 118.793 120.200 -0.001 0.000 2.392 95 E HA 0.412 4.761 4.350 -0.001 0.000 0.269 95 E C -2.360 174.212 176.600 -0.048 0.000 0.924 95 E CA -2.301 54.090 56.400 -0.016 0.000 0.784 95 E CB 1.160 30.856 29.700 -0.007 0.000 1.292 95 E HN -0.220 nan 8.360 nan 0.000 0.447 96 P HA 0.029 nan 4.420 nan 0.000 0.269 96 P C -0.358 176.882 177.300 -0.100 0.000 1.215 96 P CA -0.226 62.843 63.100 -0.052 0.000 0.780 96 P CB 0.433 32.132 31.700 -0.002 0.000 0.898 97 V N 2.999 122.784 119.914 -0.214 0.000 2.521 97 V HA -0.009 4.110 4.120 -0.001 0.000 0.286 97 V C 0.822 176.875 176.094 -0.069 0.000 1.034 97 V CA 0.181 62.267 62.300 -0.358 0.000 1.045 97 V CB 0.153 31.345 31.823 -1.052 0.000 0.974 97 V HN 0.588 nan 8.190 nan 0.000 0.480 98 D N 6.791 127.153 120.400 -0.062 0.000 2.383 98 D HA 0.117 4.757 4.640 -0.001 0.000 0.252 98 D C -1.551 174.794 176.300 0.075 0.000 1.166 98 D CA -1.575 52.431 54.000 0.010 0.000 0.879 98 D CB 2.038 42.830 40.800 -0.012 0.000 1.164 98 D HN 0.231 nan 8.370 nan 0.000 0.462 99 P HA -0.186 nan 4.420 nan 0.000 0.216 99 P C 1.208 178.557 177.300 0.081 0.000 1.154 99 P CA 0.994 64.153 63.100 0.099 0.000 0.865 99 P CB 0.193 31.847 31.700 -0.076 0.000 0.789 100 N N -0.325 118.398 118.700 0.037 0.000 2.216 100 N HA -0.134 4.605 4.740 -0.001 0.000 0.183 100 N C 1.023 176.556 175.510 0.040 0.000 1.017 100 N CA 1.343 54.413 53.050 0.034 0.000 0.861 100 N CB -0.509 37.989 38.487 0.018 0.000 0.986 100 N HN -0.029 nan 8.380 nan 0.000 0.428 101 D N 0.214 120.631 120.400 0.027 0.000 2.265 101 D HA 0.013 4.653 4.640 -0.001 0.000 0.208 101 D C 0.029 176.350 176.300 0.036 0.000 0.977 101 D CA 1.125 55.137 54.000 0.021 0.000 0.871 101 D CB -0.009 40.784 40.800 -0.011 0.000 0.925 101 D HN 0.411 nan 8.370 nan 0.000 0.485 102 A N -0.961 121.890 122.820 0.051 0.000 2.601 102 A HA 0.343 4.662 4.320 -0.001 0.000 0.292 102 A C -2.158 175.510 177.584 0.142 0.000 1.284 102 A CA -0.855 51.241 52.037 0.097 0.000 0.893 102 A CB 0.472 19.525 19.000 0.087 0.000 1.440 102 A HN -0.179 nan 8.150 nan 0.000 0.510 103 P HA -0.204 nan 4.420 nan 0.000 0.216 103 P C 1.239 178.644 177.300 0.176 0.000 1.150 103 P CA 1.863 65.053 63.100 0.152 0.000 0.843 103 P CB 0.176 31.936 31.700 0.100 0.000 0.787 104 D N -1.617 118.881 120.400 0.164 0.000 2.264 104 D HA -0.227 4.413 4.640 -0.001 0.000 0.208 104 D C 1.908 178.296 176.300 0.146 0.000 0.966 104 D CA 0.875 54.971 54.000 0.160 0.000 0.864 104 D CB -1.208 39.697 40.800 0.175 0.000 0.933 104 D HN 0.204 nan 8.370 nan 0.000 0.499 105 Y N 1.139 121.405 120.300 -0.056 0.000 2.053 105 Y HA -0.291 4.258 4.550 -0.001 0.000 0.277 105 Y C 1.642 177.340 175.900 -0.338 0.000 1.159 105 Y CA 1.777 59.632 58.100 -0.408 0.000 1.125 105 Y CB -0.745 37.280 38.460 -0.724 0.000 0.969 105 Y HN -0.133 nan 8.280 nan 0.000 0.492 106 Y N -0.094 120.291 120.300 0.141 0.000 2.688 106 Y HA 0.045 4.594 4.550 -0.001 0.000 0.311 106 Y C 2.164 178.064 175.900 0.001 0.000 1.185 106 Y CA 0.715 58.858 58.100 0.072 0.000 1.336 106 Y CB -0.548 37.959 38.460 0.079 0.000 1.015 106 Y HN 0.242 nan 8.280 nan 0.000 0.522 107 G N -1.100 107.747 108.800 0.079 0.000 2.709 107 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.208 107 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.208 107 G C 1.435 176.347 174.900 0.019 0.000 1.129 107 G CA 0.824 45.961 45.100 0.062 0.000 0.793 107 G HN 0.328 nan 8.290 nan 0.000 0.524 108 V N -1.667 118.232 119.914 -0.025 0.000 3.085 108 V HA 0.390 4.510 4.120 -0.001 0.000 0.245 108 V C 0.846 176.886 176.094 -0.090 0.000 1.114 108 V CA -0.186 62.124 62.300 0.016 0.000 1.108 108 V CB -0.127 31.782 31.823 0.142 0.000 0.798 108 V HN 0.007 nan 8.190 nan 0.000 0.471 109 I N 2.211 122.606 120.570 -0.292 0.000 2.308 109 I HA 0.336 4.506 4.170 -0.001 0.000 0.293 109 I C 1.041 177.042 176.117 -0.193 0.000 1.078 109 I CA 0.024 61.110 61.300 -0.358 0.000 1.292 109 I CB 0.875 38.440 38.000 -0.725 0.000 1.423 109 I HN 0.235 nan 8.210 nan 0.000 0.493 110 K N 3.746 124.053 120.400 -0.155 0.000 2.155 110 K HA 0.006 4.325 4.320 -0.001 0.000 0.203 110 K C 0.266 176.834 176.600 -0.054 0.000 1.052 110 K CA 1.082 57.319 56.287 -0.084 0.000 0.948 110 K CB 0.157 32.602 32.500 -0.092 0.000 0.728 110 K HN 0.491 nan 8.250 nan 0.000 0.448 111 E N 1.118 121.270 120.200 -0.080 0.000 3.037 111 E HA 0.158 4.507 4.350 -0.001 0.000 0.220 111 E C -2.450 174.122 176.600 -0.048 0.000 1.142 111 E CA -1.669 54.700 56.400 -0.051 0.000 0.888 111 E CB 1.162 30.824 29.700 -0.065 0.000 1.329 111 E HN 0.103 nan 8.360 nan 0.000 0.409 115 L N 0.423 121.604 121.223 -0.070 0.000 2.201 115 L HA -0.030 4.310 4.340 -0.001 0.000 0.212 115 L C 2.744 179.603 176.870 -0.018 0.000 1.105 115 L CA 1.746 56.551 54.840 -0.059 0.000 0.775 115 L CB -0.540 41.514 42.059 -0.008 0.000 0.913 115 L HN 0.626 nan 8.230 nan 0.000 0.440 116 A N -0.509 122.305 122.820 -0.010 0.000 1.930 116 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 116 A C 1.559 179.135 177.584 -0.013 0.000 1.175 116 A CA 1.249 53.287 52.037 0.002 0.000 0.627 116 A CB -0.636 18.364 19.000 0.001 0.000 0.815 116 A HN 0.341 nan 8.150 nan 0.000 0.443 120 E N 1.309 121.537 120.200 0.047 0.000 2.072 120 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 120 E C 1.993 178.604 176.600 0.019 0.000 0.985 120 E CA 1.017 57.431 56.400 0.023 0.000 0.801 120 E CB 0.151 29.840 29.700 -0.018 0.000 0.750 120 E HN 0.123 nan 8.360 nan 0.000 0.452 121 R N -0.063 120.417 120.500 -0.035 0.000 2.096 121 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 121 R C 2.438 178.800 176.300 0.103 0.000 1.127 121 R CA 1.331 57.353 56.100 -0.130 0.000 0.968 121 R CB -0.201 29.812 30.300 -0.477 0.000 0.861 121 R HN 0.125 nan 8.270 nan 0.000 0.440 122 V N 0.722 120.818 119.914 0.303 0.000 2.358 122 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 122 V C 2.292 178.617 176.094 0.384 0.000 1.047 122 V CA 1.756 64.359 62.300 0.505 0.000 1.035 122 V CB -0.427 31.666 31.823 0.450 0.000 0.658 122 V HN 0.241 nan 8.190 nan 0.000 0.452 123 Q N 0.213 120.145 119.800 0.220 0.000 2.124 123 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 123 Q C 2.145 178.196 176.000 0.084 0.000 0.977 123 Q CA 1.542 57.427 55.803 0.136 0.000 0.850 123 Q CB -0.168 28.627 28.738 0.094 0.000 0.901 123 Q HN 0.369 nan 8.270 nan 0.000 0.429 124 R N 0.069 120.620 120.500 0.085 0.000 2.310 124 R HA 0.143 4.483 4.340 -0.001 0.000 0.202 124 R C -0.089 176.239 176.300 0.047 0.000 0.933 124 R CA 0.090 56.221 56.100 0.052 0.000 1.054 124 R CB 0.261 30.592 30.300 0.052 0.000 0.985 124 R HN 0.158 nan 8.270 nan 0.000 0.489 125 R N -0.358 120.185 120.500 0.073 0.000 3.525 125 R HA -0.241 4.099 4.340 -0.001 0.000 0.276 125 R C 0.574 176.960 176.300 0.143 0.000 1.116 125 R CA 0.652 56.748 56.100 -0.006 0.000 0.745 125 R CB -2.865 27.291 30.300 -0.241 0.000 1.185 125 R HN 0.410 nan 8.270 nan 0.000 0.454 126 Y N -0.013 120.284 120.300 -0.005 0.000 2.242 126 Y HA -0.094 4.455 4.550 -0.001 0.000 0.291 126 Y C 0.587 176.433 175.900 -0.090 0.000 1.137 126 Y CA 1.202 59.218 58.100 -0.140 0.000 1.181 126 Y CB 0.151 38.409 38.460 -0.338 0.000 0.989 126 Y HN 0.176 nan 8.280 nan 0.000 0.527 127 Y N 1.735 122.293 120.300 0.430 0.000 2.359 127 Y HA 0.159 4.708 4.550 -0.001 0.000 0.330 127 Y C 1.222 177.252 175.900 0.218 0.000 1.143 127 Y CA -0.206 58.065 58.100 0.284 0.000 1.318 127 Y CB 0.685 39.313 38.460 0.280 0.000 1.234 127 Y HN 0.161 nan 8.280 nan 0.000 0.522 128 E N 1.444 121.798 120.200 0.257 0.000 2.485 128 E HA 0.151 4.500 4.350 -0.001 0.000 0.213 128 E C -0.486 176.204 176.600 0.150 0.000 0.923 128 E CA 0.157 56.660 56.400 0.172 0.000 1.054 128 E CB 0.665 30.404 29.700 0.065 0.000 1.077 128 E HN 0.529 nan 8.360 nan 0.000 0.509 129 K N 0.689 121.179 120.400 0.150 0.000 2.464 129 K HA 0.222 4.542 4.320 -0.001 0.000 0.253 129 K C -0.013 176.630 176.600 0.072 0.000 0.933 129 K CA -0.523 55.821 56.287 0.096 0.000 0.801 129 K CB 2.492 35.035 32.500 0.073 0.000 1.271 129 K HN -0.150 nan 8.250 nan 0.000 0.430 130 L N 1.752 122.988 121.223 0.022 0.000 2.127 130 L HA -0.164 4.175 4.340 -0.001 0.000 0.211 130 L C 2.147 179.012 176.870 -0.008 0.000 1.089 130 L CA 2.157 56.966 54.840 -0.052 0.000 0.757 130 L CB -0.538 41.482 42.059 -0.065 0.000 0.899 130 L HN 0.934 nan 8.230 nan 0.000 0.434 131 T N -1.180 113.388 114.554 0.024 0.000 2.833 131 T HA -0.196 4.153 4.350 -0.001 0.000 0.269 131 T C 1.672 176.401 174.700 0.049 0.000 1.054 131 T CA 1.790 63.910 62.100 0.033 0.000 1.135 131 T CB -0.170 68.718 68.868 0.033 0.000 0.869 131 T HN 0.605 nan 8.240 nan 0.000 0.466 132 E N -0.409 119.844 120.200 0.089 0.000 2.106 132 E HA -0.048 4.302 4.350 -0.001 0.000 0.192 132 E C 1.771 178.406 176.600 0.058 0.000 0.984 132 E CA 1.070 57.570 56.400 0.167 0.000 0.806 132 E CB -0.260 29.647 29.700 0.346 0.000 0.750 132 E HN 0.617 nan 8.360 nan 0.000 0.458 133 F N 1.206 120.917 119.950 -0.399 0.000 2.128 133 F HA -0.158 4.368 4.527 -0.001 0.000 0.295 133 F C 2.072 177.669 175.800 -0.339 0.000 1.100 133 F CA 0.930 58.455 58.000 -0.791 0.000 1.260 133 F CB -0.096 38.367 39.000 -0.895 0.000 1.009 133 F HN -0.225 nan 8.300 nan 0.000 0.476 134 V N 0.722 120.659 119.914 0.038 0.000 2.407 134 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 134 V C 2.729 178.775 176.094 -0.081 0.000 1.055 134 V CA 1.635 63.984 62.300 0.081 0.000 1.049 134 V CB -1.562 30.349 31.823 0.147 0.000 0.662 134 V HN 0.497 nan 8.190 nan 0.000 0.455 135 A N -0.587 122.188 122.820 -0.076 0.000 1.902 135 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 135 A C 1.287 178.769 177.584 -0.171 0.000 1.181 135 A CA 1.285 53.273 52.037 -0.080 0.000 0.623 135 A CB -0.442 18.550 19.000 -0.014 0.000 0.818 135 A HN 0.518 nan 8.150 nan 0.000 0.443 139 K N 1.598 121.797 120.400 -0.334 0.000 2.057 139 K HA 0.177 4.496 4.320 -0.001 0.000 0.207 139 K C 2.004 178.410 176.600 -0.323 0.000 1.049 139 K CA 1.342 57.471 56.287 -0.264 0.000 0.931 139 K CB -0.262 32.103 32.500 -0.224 0.000 0.714 139 K HN 0.371 nan 8.250 nan 0.000 0.440 140 I N 0.162 120.409 120.570 -0.538 0.000 2.179 140 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 140 I C 1.700 177.494 176.117 -0.538 0.000 1.088 140 I CA 1.221 62.163 61.300 -0.597 0.000 1.357 140 I CB -0.284 37.166 38.000 -0.918 0.000 1.051 140 I HN 0.109 nan 8.210 nan 0.000 0.409 141 F N 0.801 120.487 119.950 -0.439 0.000 2.146 141 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 141 F C 2.308 177.958 175.800 -0.251 0.000 1.096 141 F CA 0.900 58.656 58.000 -0.407 0.000 1.275 141 F CB -1.166 37.621 39.000 -0.355 0.000 1.008 141 F HN 0.080 nan 8.300 nan 0.000 0.480 142 D N -0.010 120.373 120.400 -0.028 0.000 2.144 142 D HA -0.132 4.507 4.640 -0.001 0.000 0.200 142 D C 1.915 178.215 176.300 0.001 0.000 0.978 142 D CA 0.918 54.904 54.000 -0.024 0.000 0.833 142 D CB -0.438 40.333 40.800 -0.048 0.000 0.961 142 D HN 0.167 nan 8.370 nan 0.000 0.470 143 N N 0.251 118.930 118.700 -0.035 0.000 2.142 143 N HA -0.124 4.616 4.740 -0.001 0.000 0.186 143 N C 1.978 177.564 175.510 0.127 0.000 1.023 143 N CA 0.504 53.560 53.050 0.009 0.000 0.852 143 N CB -0.822 37.644 38.487 -0.034 0.000 0.998 143 N HN 0.228 nan 8.380 nan 0.000 0.424 144 C N 1.708 121.080 119.300 0.120 0.000 2.432 144 C HA 0.009 4.468 4.460 -0.001 0.000 0.277 144 C C 2.575 177.660 174.990 0.158 0.000 1.249 144 C CA 0.695 59.839 59.018 0.211 0.000 1.725 144 C CB -0.831 27.083 27.740 0.291 0.000 2.028 144 C HN 0.402 nan 8.230 nan 0.000 0.477 145 R N -1.498 118.997 120.500 -0.008 0.000 2.189 145 R HA -0.107 4.233 4.340 -0.001 0.000 0.223 145 R C 2.078 178.490 176.300 0.188 0.000 1.092 145 R CA 1.689 57.707 56.100 -0.136 0.000 0.989 145 R CB -0.484 29.566 30.300 -0.415 0.000 0.876 145 R HN 0.787 nan 8.270 nan 0.000 0.457 146 Y N -0.583 119.757 120.300 0.067 0.000 2.269 146 Y HA -0.187 4.362 4.550 -0.001 0.000 0.294 146 Y C 1.962 177.918 175.900 0.093 0.000 1.120 146 Y CA 1.045 59.187 58.100 0.069 0.000 1.159 146 Y CB -0.134 38.333 38.460 0.013 0.000 1.024 146 Y HN -0.020 nan 8.280 nan 0.000 0.532 147 Y N 1.021 121.337 120.300 0.026 0.000 2.337 147 Y HA 0.087 4.636 4.550 -0.001 0.000 0.293 147 Y C -0.090 175.794 175.900 -0.026 0.000 1.123 147 Y CA 0.819 58.881 58.100 -0.063 0.000 1.201 147 Y CB -0.280 38.156 38.460 -0.040 0.000 1.011 147 Y HN 0.084 nan 8.280 nan 0.000 0.545 148 N N 1.399 120.132 118.700 0.055 0.000 2.443 148 N HA 0.282 5.021 4.740 -0.001 0.000 0.293 148 N C -2.825 172.756 175.510 0.119 0.000 1.159 148 N CA -1.966 51.111 53.050 0.046 0.000 0.904 148 N CB 0.787 39.414 38.487 0.233 0.000 1.214 148 N HN -0.067 nan 8.380 nan 0.000 0.513 149 P HA 0.045 nan 4.420 nan 0.000 0.275 149 P C 0.156 177.347 177.300 -0.182 0.000 1.228 149 P CA -0.223 62.840 63.100 -0.062 0.000 0.786 149 P CB 0.995 32.651 31.700 -0.075 0.000 0.927 150 S N 0.910 116.283 115.700 -0.545 0.000 2.528 150 S HA -0.203 4.266 4.470 -0.001 0.000 0.244 150 S C 0.919 175.181 174.600 -0.565 0.000 0.982 150 S CA 1.435 58.880 58.200 -1.258 0.000 0.953 150 S CB -1.112 61.494 63.200 -0.990 0.000 0.754 150 S HN 0.589 nan 8.310 nan 0.000 0.529 151 D N 1.403 121.650 120.400 -0.255 0.000 2.367 151 D HA 0.091 4.731 4.640 -0.001 0.000 0.207 151 D C 0.880 177.166 176.300 -0.024 0.000 1.034 151 D CA 0.301 54.233 54.000 -0.114 0.000 0.861 151 D CB -0.247 40.503 40.800 -0.083 0.000 0.943 151 D HN 0.464 nan 8.370 nan 0.000 0.515 152 S N -0.310 115.407 115.700 0.029 0.000 2.601 152 S HA 0.309 4.778 4.470 -0.001 0.000 0.271 152 S C -1.712 172.966 174.600 0.131 0.000 1.305 152 S CA -1.103 57.160 58.200 0.106 0.000 1.022 152 S CB 1.732 65.055 63.200 0.203 0.000 0.940 152 S HN -0.214 nan 8.310 nan 0.000 0.525 153 P HA -0.011 nan 4.420 nan 0.000 0.218 153 P C 0.832 178.149 177.300 0.028 0.000 1.149 153 P CA 0.924 64.028 63.100 0.007 0.000 0.817 153 P CB -0.084 31.564 31.700 -0.087 0.000 0.785 154 F N -2.082 117.935 119.950 0.112 0.000 2.102 154 F HA -0.184 4.342 4.527 -0.001 0.000 0.298 154 F C 2.420 178.318 175.800 0.164 0.000 1.105 154 F CA 1.347 59.370 58.000 0.039 0.000 1.239 154 F CB -1.555 37.463 39.000 0.030 0.000 0.991 154 F HN -0.084 nan 8.300 nan 0.000 0.474 155 Y N 0.932 121.395 120.300 0.271 0.000 2.181 155 Y HA -0.242 4.307 4.550 -0.001 0.000 0.288 155 Y C 2.457 178.438 175.900 0.134 0.000 1.146 155 Y CA 1.594 59.807 58.100 0.187 0.000 1.164 155 Y CB -0.440 38.094 38.460 0.123 0.000 0.982 155 Y HN -0.003 nan 8.280 nan 0.000 0.515 156 Q N -0.868 119.151 119.800 0.365 0.000 2.119 156 Q HA -0.188 4.151 4.340 -0.001 0.000 0.201 156 Q C 2.588 178.674 176.000 0.144 0.000 0.972 156 Q CA 1.531 57.475 55.803 0.234 0.000 0.847 156 Q CB -1.175 27.662 28.738 0.165 0.000 0.903 156 Q HN 0.545 nan 8.270 nan 0.000 0.433 157 C N 0.523 119.919 119.300 0.159 0.000 2.413 157 C HA -0.129 4.330 4.460 -0.001 0.000 0.277 157 C C 2.818 177.900 174.990 0.153 0.000 1.265 157 C CA 0.794 59.906 59.018 0.158 0.000 1.752 157 C CB -1.182 26.627 27.740 0.114 0.000 1.998 157 C HN 0.591 nan 8.230 nan 0.000 0.489 158 A N 0.351 123.272 122.820 0.168 0.000 1.898 158 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 158 A C 2.117 179.487 177.584 -0.357 0.000 1.181 158 A CA 1.518 53.492 52.037 -0.104 0.000 0.620 158 A CB -0.427 18.528 19.000 -0.075 0.000 0.819 158 A HN 0.603 nan 8.150 nan 0.000 0.442 159 E N 0.001 120.087 120.200 -0.190 0.000 2.038 159 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 159 E C 2.250 178.748 176.600 -0.169 0.000 1.000 159 E CA 1.488 57.790 56.400 -0.163 0.000 0.803 159 E CB -0.734 28.968 29.700 0.004 0.000 0.750 159 E HN 0.397 nan 8.360 nan 0.000 0.448 160 V N 1.806 121.664 119.914 -0.092 0.000 2.261 160 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 160 V C 2.635 178.641 176.094 -0.146 0.000 1.047 160 V CA 1.451 63.721 62.300 -0.050 0.000 1.015 160 V CB -0.580 31.261 31.823 0.031 0.000 0.642 160 V HN 0.192 nan 8.190 nan 0.000 0.446 161 L N -0.185 120.856 121.223 -0.304 0.000 2.083 161 L HA -0.229 4.111 4.340 -0.001 0.000 0.209 161 L C 2.632 179.247 176.870 -0.425 0.000 1.083 161 L CA 2.080 56.680 54.840 -0.399 0.000 0.752 161 L CB -0.459 41.412 42.059 -0.313 0.000 0.899 161 L HN 0.470 nan 8.230 nan 0.000 0.433 162 E N -0.698 118.954 120.200 -0.915 0.000 2.106 162 E HA -0.230 4.119 4.350 -0.001 0.000 0.192 162 E C 2.302 178.807 176.600 -0.159 0.000 0.984 162 E CA 1.250 57.160 56.400 -0.816 0.000 0.806 162 E CB 0.063 29.180 29.700 -0.972 0.000 0.750 162 E HN 0.273 nan 8.360 nan 0.000 0.458 163 S N -0.667 114.962 115.700 -0.119 0.000 2.368 163 S HA -0.170 4.300 4.470 -0.001 0.000 0.225 163 S C 1.655 176.302 174.600 0.078 0.000 1.030 163 S CA 1.130 59.327 58.200 -0.005 0.000 0.999 163 S CB -0.475 62.733 63.200 0.013 0.000 0.844 163 S HN 0.495 nan 8.310 nan 0.000 0.459 164 F N 1.129 121.069 119.950 -0.017 0.000 2.102 164 F HA -0.026 4.501 4.527 -0.001 0.000 0.298 164 F C 1.799 177.666 175.800 0.111 0.000 1.105 164 F CA 1.722 59.760 58.000 0.063 0.000 1.239 164 F CB -0.620 38.426 39.000 0.077 0.000 0.991 164 F HN 0.359 nan 8.300 nan 0.000 0.474 165 F N 0.550 120.593 119.950 0.155 0.000 2.095 165 F HA -0.189 4.338 4.527 -0.001 0.000 0.298 165 F C 2.152 177.947 175.800 -0.008 0.000 1.104 165 F CA 1.841 59.907 58.000 0.110 0.000 1.232 165 F CB -1.030 38.095 39.000 0.208 0.000 0.987 165 F HN -0.151 nan 8.300 nan 0.000 0.475 166 V N 0.439 120.298 119.914 -0.091 0.000 2.282 166 V HA -0.358 3.761 4.120 -0.001 0.000 0.249 166 V C 2.409 178.359 176.094 -0.239 0.000 1.057 166 V CA 2.273 64.445 62.300 -0.214 0.000 1.032 166 V CB -0.944 30.837 31.823 -0.071 0.000 0.645 166 V HN 0.421 nan 8.190 nan 0.000 0.447 167 Q N 0.180 119.863 119.800 -0.196 0.000 2.084 167 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 167 Q C 2.174 178.024 176.000 -0.249 0.000 0.978 167 Q CA 1.618 57.300 55.803 -0.201 0.000 0.844 167 Q CB -0.260 28.359 28.738 -0.199 0.000 0.898 167 Q HN 0.376 nan 8.270 nan 0.000 0.426 168 K N -0.012 120.188 120.400 -0.335 0.000 2.209 168 K HA -0.051 4.269 4.320 -0.001 0.000 0.204 168 K C 1.880 178.350 176.600 -0.217 0.000 1.048 168 K CA 0.847 56.969 56.287 -0.276 0.000 0.940 168 K CB -0.195 32.165 32.500 -0.233 0.000 0.729 168 K HN 0.349 nan 8.250 nan 0.000 0.451 169 L N 0.578 121.589 121.223 -0.353 0.000 2.395 169 L HA -0.054 4.285 4.340 -0.001 0.000 0.218 169 L C 0.374 177.165 176.870 -0.131 0.000 1.130 169 L CA 0.230 54.876 54.840 -0.323 0.000 0.826 169 L CB -0.132 41.605 42.059 -0.536 0.000 0.941 169 L HN -0.113 nan 8.230 nan 0.000 0.451 170 K N 0.697 121.021 120.400 -0.126 0.000 2.472 170 K HA 0.160 4.479 4.320 -0.001 0.000 0.280 170 K C 1.010 177.596 176.600 -0.024 0.000 1.028 170 K CA 0.889 57.133 56.287 -0.070 0.000 1.045 170 K CB -0.056 32.397 32.500 -0.078 0.000 0.902 170 K HN 0.242 nan 8.250 nan 0.000 0.478 171 G N 3.132 111.928 108.800 -0.007 0.000 2.179 171 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.257 171 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.257 171 G C 0.682 175.589 174.900 0.012 0.000 1.010 171 G CA 0.423 45.518 45.100 -0.008 0.000 0.736 171 G HN 0.609 nan 8.290 nan 0.000 0.513 172 F N 1.421 121.309 119.950 -0.103 0.000 2.025 172 F HA 0.089 4.616 4.527 -0.001 0.000 0.297 172 F C 1.723 177.469 175.800 -0.090 0.000 1.132 172 F CA 2.356 60.290 58.000 -0.110 0.000 1.191 172 F CB -0.003 38.913 39.000 -0.139 0.000 0.963 172 F HN 0.553 nan 8.300 nan 0.000 0.481 173 K N 0.000 120.327 120.400 -0.121 0.000 2.780 173 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 173 K CA 0.000 56.161 56.287 -0.210 0.000 0.838 173 K CB 0.000 32.414 32.500 -0.143 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543