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 1n07_1_B DATA FIRST_RESID 8 DATA SEQUENCE KRPEIVGPEK VQSPYPIRFE GKVVHGFGRG SKELGIPTAN ISEDAIQELL DATA SEQUENCE RYRDSGVYFG YAMVQKRVFP MVMSVGWNPY YKNKLRSAEV HLIERQGEDF DATA SEQUENCE YEEIMRVIVL GYIRPELNYA GLDKLIEDIH TDIRVALNSM DRPSYSSYKK DATA SEQUENCE DPFFK 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 0.000 176.590 176.600 -0.017 0.000 0.988 8 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 8 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 9 R N 3.553 124.038 120.500 -0.024 0.000 2.410 9 R HA 0.409 4.744 4.340 -0.008 0.000 0.288 9 R C -1.928 174.348 176.300 -0.039 0.000 1.051 9 R CA -1.680 54.400 56.100 -0.033 0.000 1.021 9 R CB 0.711 30.985 30.300 -0.044 0.000 1.032 9 R HN 0.399 nan 8.270 nan 0.000 0.481 10 P HA 0.024 nan 4.420 nan 0.000 0.275 10 P C -0.457 176.800 177.300 -0.071 0.000 1.227 10 P CA -0.147 62.924 63.100 -0.048 0.000 0.781 10 P CB 0.909 32.583 31.700 -0.042 0.000 0.906 11 E N 1.383 121.541 120.200 -0.071 0.000 2.463 11 E HA 0.160 4.505 4.350 -0.008 0.000 0.191 11 E C 0.461 176.986 176.600 -0.125 0.000 1.083 11 E CA 0.158 56.505 56.400 -0.089 0.000 0.872 11 E CB -0.037 29.622 29.700 -0.068 0.000 0.966 11 E HN 0.480 nan 8.360 nan 0.000 0.491 12 I N -0.405 120.087 120.570 -0.130 0.000 2.785 12 I HA 0.143 4.308 4.170 -0.008 0.000 0.293 12 I C -1.307 174.722 176.117 -0.146 0.000 1.446 12 I CA -0.824 60.372 61.300 -0.174 0.000 1.028 12 I CB 1.753 39.666 38.000 -0.145 0.000 1.349 12 I HN -0.210 nan 8.210 nan 0.000 0.438 13 V N 3.347 123.145 119.914 -0.194 0.000 3.158 13 V HA 1.089 5.204 4.120 -0.008 0.000 0.311 13 V C 0.154 176.236 176.094 -0.019 0.000 1.181 13 V CA -0.009 62.241 62.300 -0.083 0.000 1.054 13 V CB 0.913 32.706 31.823 -0.051 0.000 1.085 13 V HN 1.742 nan 8.190 nan 0.000 0.446 14 G N 1.063 109.927 108.800 0.107 0.000 2.819 14 G HA2 -0.006 3.949 3.960 -0.008 0.000 0.682 14 G HA3 -0.006 3.949 3.960 -0.008 0.000 0.682 14 G C -2.203 172.814 174.900 0.195 0.000 1.481 14 G CA -0.178 45.048 45.100 0.211 0.000 0.904 14 G HN 1.154 nan 8.290 nan 0.000 0.563 15 P HA 0.287 nan 4.420 nan 0.000 0.274 15 P C 0.793 178.275 177.300 0.304 0.000 1.246 15 P CA -0.257 62.977 63.100 0.224 0.000 0.795 15 P CB 0.862 32.679 31.700 0.195 0.000 1.006 16 E N 0.420 120.753 120.200 0.222 0.000 2.085 16 E HA -0.121 4.224 4.350 -0.008 0.000 0.194 16 E C 0.337 177.132 176.600 0.324 0.000 0.994 16 E CA 1.497 58.043 56.400 0.244 0.000 0.801 16 E CB 0.058 29.847 29.700 0.147 0.000 0.743 16 E HN 0.487 nan 8.360 nan 0.000 0.453 17 K N 0.550 121.075 120.400 0.207 0.000 2.164 17 K HA 0.315 4.630 4.320 -0.008 0.000 0.258 17 K C -0.519 176.079 176.600 -0.003 0.000 0.951 17 K CA -0.656 55.687 56.287 0.093 0.000 0.844 17 K CB 2.698 35.239 32.500 0.068 0.000 1.099 17 K HN -0.216 nan 8.250 nan 0.000 0.435 18 V N 3.292 123.052 119.914 -0.256 0.000 2.539 18 V HA -0.103 4.012 4.120 -0.008 0.000 0.300 18 V C 0.388 176.462 176.094 -0.032 0.000 1.019 18 V CA 0.533 62.650 62.300 -0.304 0.000 1.160 18 V CB 0.050 31.655 31.823 -0.362 0.000 0.901 18 V HN 0.739 nan 8.190 nan 0.000 0.481 19 Q N 4.037 123.885 119.800 0.081 0.000 2.345 19 Q HA 0.504 4.840 4.340 -0.008 0.000 0.268 19 Q C 0.146 176.199 176.000 0.088 0.000 1.054 19 Q CA -0.683 55.177 55.803 0.096 0.000 0.835 19 Q CB 2.000 30.811 28.738 0.122 0.000 1.339 19 Q HN 0.883 nan 8.270 nan 0.000 0.447 20 S N 2.577 118.272 115.700 -0.009 0.000 2.559 20 S HA 0.097 4.562 4.470 -0.008 0.000 0.282 20 S C -1.553 172.901 174.600 -0.244 0.000 1.336 20 S CA -0.648 57.480 58.200 -0.119 0.000 1.037 20 S CB 0.320 63.465 63.200 -0.092 0.000 0.853 20 S HN 0.710 nan 8.310 nan 0.000 0.523 21 P HA 0.087 nan 4.420 nan 0.000 0.247 21 P C -0.645 176.369 177.300 -0.477 0.000 1.225 21 P CA 0.240 63.068 63.100 -0.453 0.000 0.768 21 P CB -0.300 31.138 31.700 -0.437 0.000 1.020 22 Y N 2.081 122.340 120.300 -0.069 0.000 2.335 22 Y HA 0.381 4.928 4.550 -0.006 0.000 0.323 22 Y C -1.567 174.236 175.900 -0.163 0.000 1.224 22 Y CA -3.162 54.859 58.100 -0.130 0.000 1.241 22 Y CB 0.029 38.398 38.460 -0.151 0.000 1.235 22 Y HN -0.100 nan 8.280 nan 0.000 0.492 23 P HA 0.192 nan 4.420 nan 0.000 0.280 23 P C -0.738 176.530 177.300 -0.053 0.000 1.244 23 P CA 0.131 63.151 63.100 -0.134 0.000 0.784 23 P CB 1.166 32.627 31.700 -0.399 0.000 0.913 24 I N 4.075 124.659 120.570 0.024 0.000 2.337 24 I HA 0.288 4.453 4.170 -0.008 0.000 0.285 24 I C 0.975 177.108 176.117 0.027 0.000 1.041 24 I CA -0.610 60.701 61.300 0.018 0.000 1.199 24 I CB 0.630 38.674 38.000 0.074 0.000 1.370 24 I HN 0.129 nan 8.210 nan 0.000 0.470 25 R N 6.655 127.087 120.500 -0.114 0.000 2.404 25 R HA 0.734 5.069 4.340 -0.008 0.000 0.291 25 R C -0.883 175.378 176.300 -0.065 0.000 1.025 25 R CA -0.423 55.513 56.100 -0.274 0.000 0.991 25 R CB 1.314 31.101 30.300 -0.855 0.000 1.053 25 R HN 0.542 nan 8.270 nan 0.000 0.479 26 F N -1.298 118.642 119.950 -0.017 0.000 2.744 26 F HA 0.371 4.893 4.527 -0.007 0.000 0.311 26 F C -1.730 174.252 175.800 0.302 0.000 1.144 26 F CA -1.251 56.814 58.000 0.108 0.000 0.938 26 F CB 1.383 40.396 39.000 0.023 0.000 1.292 26 F HN 0.591 nan 8.300 nan 0.000 0.444 27 E N 1.448 121.870 120.200 0.371 0.000 2.343 27 E HA 0.862 5.207 4.350 -0.008 0.000 0.270 27 E C -1.055 175.712 176.600 0.277 0.000 0.895 27 E CA -1.289 55.211 56.400 0.167 0.000 0.767 27 E CB 2.544 32.323 29.700 0.131 0.000 1.248 27 E HN 1.269 nan 8.360 nan 0.000 0.440 28 G N 1.080 109.986 108.800 0.177 0.000 2.660 28 G HA2 0.398 4.353 3.960 -0.008 0.000 0.290 28 G HA3 0.398 4.353 3.960 -0.008 0.000 0.290 28 G C -1.480 173.493 174.900 0.122 0.000 1.432 28 G CA -1.037 44.179 45.100 0.193 0.000 0.807 28 G HN 0.356 nan 8.290 nan 0.000 0.485 29 K N 0.101 120.571 120.400 0.116 0.000 2.156 29 K HA 0.508 4.823 4.320 -0.008 0.000 0.271 29 K C -0.282 176.390 176.600 0.119 0.000 0.995 29 K CA -0.587 55.763 56.287 0.104 0.000 0.890 29 K CB 2.304 34.862 32.500 0.096 0.000 1.073 29 K HN 0.196 nan 8.250 nan 0.000 0.454 30 V N 4.667 124.659 119.914 0.130 0.000 2.439 30 V HA 0.070 4.186 4.120 -0.008 0.000 0.271 30 V C 0.236 176.412 176.094 0.137 0.000 1.040 30 V CA -0.302 62.070 62.300 0.120 0.000 1.002 30 V CB 0.495 32.404 31.823 0.144 0.000 1.000 30 V HN 0.546 nan 8.190 nan 0.000 0.477 31 V N 2.374 122.366 119.914 0.131 0.000 3.113 31 V HA 0.645 4.760 4.120 -0.008 0.000 0.316 31 V C -0.322 175.872 176.094 0.166 0.000 1.125 31 V CA -1.157 61.249 62.300 0.178 0.000 1.026 31 V CB 1.728 33.622 31.823 0.118 0.000 1.080 31 V HN 0.771 nan 8.190 nan 0.000 0.444 32 H N 1.056 120.182 119.070 0.095 0.000 2.764 32 H HA 0.610 5.161 4.556 -0.008 0.000 0.341 32 H C 0.879 176.148 175.328 -0.098 0.000 1.072 32 H CA 1.390 57.444 56.048 0.010 0.000 1.444 32 H CB 1.220 30.861 29.762 -0.202 0.000 1.458 32 H HN 1.117 nan 8.280 nan 0.000 0.572 33 G N 1.216 110.024 108.800 0.013 0.000 2.783 33 G HA2 0.106 4.062 3.960 -0.008 0.000 0.182 33 G HA3 0.106 4.062 3.960 -0.008 0.000 0.182 33 G C -0.255 174.458 174.900 -0.312 0.000 1.516 33 G CA -0.556 44.456 45.100 -0.146 0.000 1.079 33 G HN 0.586 nan 8.290 nan 0.000 0.573 34 F N 0.972 121.005 119.950 0.139 0.000 2.819 34 F HA 0.392 4.914 4.527 -0.009 0.000 0.294 34 F C 1.609 177.456 175.800 0.078 0.000 1.166 34 F CA 0.113 58.170 58.000 0.094 0.000 1.374 34 F CB 0.387 39.451 39.000 0.106 0.000 0.956 34 F HN 0.596 nan 8.300 nan 0.000 0.509 35 G N 1.573 110.477 108.800 0.173 0.000 2.338 35 G HA2 -0.377 3.578 3.960 -0.008 0.000 0.296 35 G HA3 -0.377 3.578 3.960 -0.008 0.000 0.296 35 G C 1.334 176.319 174.900 0.142 0.000 1.040 35 G CA 0.640 45.821 45.100 0.136 0.000 1.004 35 G HN 0.626 nan 8.290 nan 0.000 0.509 36 R N -0.178 120.420 120.500 0.164 0.000 2.096 36 R HA 0.241 4.576 4.340 -0.008 0.000 0.235 36 R C 1.787 178.150 176.300 0.105 0.000 1.127 36 R CA 1.130 57.319 56.100 0.147 0.000 0.968 36 R CB -0.241 30.152 30.300 0.156 0.000 0.861 36 R HN 1.723 nan 8.270 nan 0.000 0.440 37 G N 0.832 109.686 108.800 0.089 0.000 2.207 37 G HA2 -0.285 3.671 3.960 -0.008 0.000 0.216 37 G HA3 -0.285 3.671 3.960 -0.008 0.000 0.216 37 G C 0.727 175.659 174.900 0.052 0.000 1.053 37 G CA 0.375 45.514 45.100 0.066 0.000 0.764 37 G HN 0.459 nan 8.290 nan 0.000 0.495 38 S N -0.321 115.408 115.700 0.048 0.000 2.374 38 S HA -0.187 4.278 4.470 -0.008 0.000 0.227 38 S C 1.982 176.584 174.600 0.004 0.000 1.037 38 S CA 1.863 60.076 58.200 0.021 0.000 1.024 38 S CB -0.212 62.996 63.200 0.014 0.000 0.861 38 S HN 0.601 nan 8.310 nan 0.000 0.456 39 K N 1.077 121.483 120.400 0.011 0.000 2.148 39 K HA -0.064 4.252 4.320 -0.008 0.000 0.204 39 K C 2.327 178.936 176.600 0.015 0.000 1.050 39 K CA 1.397 57.688 56.287 0.007 0.000 0.942 39 K CB -0.142 32.362 32.500 0.007 0.000 0.724 39 K HN 0.591 nan 8.250 nan 0.000 0.446 40 E N 0.224 120.438 120.200 0.024 0.000 2.118 40 E HA -0.200 4.145 4.350 -0.008 0.000 0.195 40 E C 1.312 177.929 176.600 0.028 0.000 0.992 40 E CA 0.896 57.312 56.400 0.027 0.000 0.804 40 E CB 0.006 29.726 29.700 0.034 0.000 0.741 40 E HN 0.138 nan 8.360 nan 0.000 0.458 41 L N -0.349 120.891 121.223 0.028 0.000 2.627 41 L HA 0.131 4.466 4.340 -0.008 0.000 0.233 41 L C 1.446 178.334 176.870 0.030 0.000 1.144 41 L CA 0.994 55.854 54.840 0.033 0.000 0.892 41 L CB -0.134 41.945 42.059 0.034 0.000 1.039 41 L HN 0.259 nan 8.230 nan 0.000 0.442 42 G N -0.329 108.482 108.800 0.019 0.000 2.184 42 G HA2 -0.255 3.701 3.960 -0.008 0.000 0.264 42 G HA3 -0.255 3.701 3.960 -0.008 0.000 0.264 42 G C 0.424 175.310 174.900 -0.023 0.000 0.975 42 G CA 0.258 45.370 45.100 0.019 0.000 0.642 42 G HN 0.170 nan 8.290 nan 0.000 0.536 43 I N 2.041 122.565 120.570 -0.076 0.000 2.750 43 I HA 0.273 4.438 4.170 -0.008 0.000 0.279 43 I C -2.144 173.884 176.117 -0.148 0.000 1.206 43 I CA -2.995 58.162 61.300 -0.238 0.000 1.101 43 I CB 0.704 38.482 38.000 -0.370 0.000 1.431 43 I HN -0.076 nan 8.210 nan 0.000 0.551 44 P HA 0.104 nan 4.420 nan 0.000 0.268 44 P C -0.099 177.248 177.300 0.078 0.000 1.204 44 P CA 0.358 63.467 63.100 0.015 0.000 0.768 44 P CB 0.648 32.344 31.700 -0.007 0.000 0.842 45 T N -0.554 114.015 114.554 0.026 0.000 2.812 45 T HA 0.663 5.008 4.350 -0.008 0.000 0.282 45 T C -0.235 174.466 174.700 0.001 0.000 0.990 45 T CA -0.961 61.171 62.100 0.053 0.000 0.960 45 T CB 1.326 70.222 68.868 0.048 0.000 0.948 45 T HN 0.423 nan 8.240 nan 0.000 0.438 46 A N 3.682 126.513 122.820 0.018 0.000 2.276 46 A HA 0.553 4.868 4.320 -0.008 0.000 0.300 46 A C 0.104 177.714 177.584 0.043 0.000 1.235 46 A CA -0.870 51.151 52.037 -0.026 0.000 0.867 46 A CB -0.327 18.726 19.000 0.087 0.000 1.137 46 A HN 0.914 nan 8.150 nan 0.000 0.527 47 N N 1.720 120.439 118.700 0.033 0.000 2.430 47 N HA 0.395 5.130 4.740 -0.008 0.000 0.265 47 N C -0.578 174.984 175.510 0.087 0.000 1.100 47 N CA -0.039 53.054 53.050 0.071 0.000 0.961 47 N CB 0.909 39.435 38.487 0.065 0.000 1.075 47 N HN 0.641 nan 8.380 nan 0.000 0.478 48 I N 1.298 121.934 120.570 0.110 0.000 2.519 48 I HA 0.077 4.242 4.170 -0.008 0.000 0.287 48 I C 0.597 176.776 176.117 0.103 0.000 1.047 48 I CA -0.607 60.773 61.300 0.135 0.000 1.381 48 I CB 0.837 38.960 38.000 0.205 0.000 1.417 48 I HN 0.522 nan 8.210 nan 0.000 0.540 49 S N 3.809 119.572 115.700 0.104 0.000 2.537 49 S HA 0.012 4.477 4.470 -0.008 0.000 0.286 49 S C 1.074 175.708 174.600 0.056 0.000 1.299 49 S CA -0.528 57.718 58.200 0.077 0.000 1.067 49 S CB 0.624 63.871 63.200 0.078 0.000 0.864 49 S HN 0.799 nan 8.310 nan 0.000 0.494 50 E N 2.406 122.629 120.200 0.039 0.000 2.086 50 E HA -0.334 4.011 4.350 -0.008 0.000 0.200 50 E C 1.213 177.812 176.600 -0.001 0.000 1.012 50 E CA 1.601 58.009 56.400 0.013 0.000 0.812 50 E CB -0.738 28.972 29.700 0.017 0.000 0.743 50 E HN 0.922 nan 8.360 nan 0.000 0.453 51 D N 0.932 121.340 120.400 0.014 0.000 2.411 51 D HA -0.117 4.518 4.640 -0.008 0.000 0.226 51 D C 1.190 177.498 176.300 0.014 0.000 0.988 51 D CA 1.076 55.083 54.000 0.011 0.000 0.938 51 D CB 0.236 41.050 40.800 0.023 0.000 0.883 51 D HN 0.356 nan 8.370 nan 0.000 0.525 52 A N 0.367 123.195 122.820 0.012 0.000 2.508 52 A HA 0.323 4.639 4.320 -0.008 0.000 0.250 52 A C 1.776 179.310 177.584 -0.084 0.000 1.208 52 A CA -0.286 51.763 52.037 0.021 0.000 0.960 52 A CB 0.057 19.125 19.000 0.113 0.000 1.099 52 A HN 0.380 nan 8.150 nan 0.000 0.542 53 I N -5.334 115.155 120.570 -0.134 0.000 4.557 53 I HA 0.183 4.349 4.170 -0.008 0.000 0.333 53 I C 1.204 177.196 176.117 -0.209 0.000 1.332 53 I CA -0.045 61.096 61.300 -0.265 0.000 1.240 53 I CB 0.067 37.873 38.000 -0.324 0.000 1.312 53 I HN -0.128 nan 8.210 nan 0.000 0.457 54 Q N 1.908 121.632 119.800 -0.126 0.000 2.152 54 Q HA -0.233 4.102 4.340 -0.008 0.000 0.206 54 Q C 1.721 177.657 176.000 -0.107 0.000 0.985 54 Q CA 2.137 57.882 55.803 -0.096 0.000 0.863 54 Q CB -0.125 28.587 28.738 -0.044 0.000 0.904 54 Q HN 0.666 nan 8.270 nan 0.000 0.422 55 E N -0.121 120.019 120.200 -0.100 0.000 2.094 55 E HA -0.002 4.343 4.350 -0.008 0.000 0.193 55 E C 1.745 178.285 176.600 -0.100 0.000 0.950 55 E CA 0.007 56.360 56.400 -0.079 0.000 0.842 55 E CB -0.368 29.316 29.700 -0.028 0.000 0.816 55 E HN 0.136 nan 8.360 nan 0.000 0.465 56 L N 0.438 121.585 121.223 -0.128 0.000 2.089 56 L HA -0.129 4.206 4.340 -0.008 0.000 0.213 56 L C 1.552 178.308 176.870 -0.190 0.000 1.079 56 L CA 1.777 56.523 54.840 -0.156 0.000 0.758 56 L CB -0.147 41.770 42.059 -0.237 0.000 0.891 56 L HN 0.251 nan 8.230 nan 0.000 0.433 57 L N -1.724 119.347 121.223 -0.252 0.000 2.693 57 L HA 0.141 4.476 4.340 -0.008 0.000 0.235 57 L C 2.232 178.954 176.870 -0.245 0.000 1.127 57 L CA -0.076 54.603 54.840 -0.268 0.000 0.914 57 L CB -0.232 41.607 42.059 -0.366 0.000 1.193 57 L HN 0.216 nan 8.230 nan 0.000 0.502 58 R N 0.876 121.228 120.500 -0.248 0.000 2.103 58 R HA -0.200 4.135 4.340 -0.008 0.000 0.242 58 R C 0.789 176.879 176.300 -0.351 0.000 1.142 58 R CA 1.959 57.864 56.100 -0.326 0.000 0.960 58 R CB -0.080 29.912 30.300 -0.514 0.000 0.858 58 R HN 0.330 nan 8.270 nan 0.000 0.439 59 Y N 0.251 120.580 120.300 0.048 0.000 2.708 59 Y HA 0.338 4.886 4.550 -0.003 0.000 0.287 59 Y C -0.097 175.818 175.900 0.025 0.000 1.145 59 Y CA -0.857 57.277 58.100 0.057 0.000 1.249 59 Y CB 0.490 38.965 38.460 0.025 0.000 1.152 59 Y HN -0.202 nan 8.280 nan 0.000 0.532 60 R N 0.750 121.301 120.500 0.085 0.000 2.604 60 R HA 0.227 4.562 4.340 -0.008 0.000 0.287 60 R C -0.496 175.876 176.300 0.120 0.000 0.970 60 R CA -0.901 55.243 56.100 0.074 0.000 0.946 60 R CB 0.783 31.079 30.300 -0.007 0.000 1.127 60 R HN 0.190 nan 8.270 nan 0.000 0.473 61 D N 0.425 120.905 120.400 0.133 0.000 2.378 61 D HA 0.029 4.664 4.640 -0.008 0.000 0.238 61 D C -0.028 176.418 176.300 0.243 0.000 1.180 61 D CA 0.505 54.574 54.000 0.115 0.000 0.895 61 D CB 0.540 41.264 40.800 -0.126 0.000 1.192 61 D HN 0.209 nan 8.370 nan 0.000 0.438 62 S N -0.512 115.316 115.700 0.214 0.000 2.586 62 S HA 0.717 5.182 4.470 -0.008 0.000 0.274 62 S C 0.568 175.345 174.600 0.294 0.000 1.281 62 S CA -0.095 58.224 58.200 0.198 0.000 1.035 62 S CB 1.527 64.823 63.200 0.160 0.000 0.962 62 S HN 0.720 nan 8.310 nan 0.000 0.512 63 G N 0.299 109.255 108.800 0.260 0.000 2.357 63 G HA2 0.174 4.129 3.960 -0.008 0.000 0.289 63 G HA3 0.174 4.129 3.960 -0.008 0.000 0.289 63 G C -1.642 173.266 174.900 0.013 0.000 1.302 63 G CA -0.884 44.290 45.100 0.124 0.000 0.936 63 G HN 0.689 nan 8.290 nan 0.000 0.513 64 V N 1.065 120.815 119.914 -0.273 0.000 2.432 64 V HA 0.619 4.734 4.120 -0.008 0.000 0.275 64 V C -0.288 175.592 176.094 -0.357 0.000 1.043 64 V CA -0.158 62.027 62.300 -0.192 0.000 0.925 64 V CB 0.463 32.171 31.823 -0.192 0.000 0.985 64 V HN 0.591 nan 8.190 nan 0.000 0.466 65 Y N 4.511 124.799 120.300 -0.021 0.000 2.675 65 Y HA 0.839 5.383 4.550 -0.010 0.000 0.328 65 Y C -0.104 175.849 175.900 0.087 0.000 1.092 65 Y CA -0.961 57.148 58.100 0.016 0.000 1.190 65 Y CB 1.829 40.312 38.460 0.038 0.000 1.350 65 Y HN 0.647 nan 8.280 nan 0.000 0.525 66 F N -1.471 118.535 119.950 0.094 0.000 2.668 66 F HA 0.940 5.462 4.527 -0.009 0.000 0.309 66 F C -0.343 175.439 175.800 -0.030 0.000 1.117 66 F CA -0.754 57.237 58.000 -0.014 0.000 0.951 66 F CB 1.590 40.532 39.000 -0.097 0.000 1.323 66 F HN 0.712 nan 8.300 nan 0.000 0.451 67 G N 0.502 109.334 108.800 0.053 0.000 2.455 67 G HA2 0.315 4.271 3.960 -0.008 0.000 0.223 67 G HA3 0.315 4.271 3.960 -0.008 0.000 0.223 67 G C -2.505 172.275 174.900 -0.201 0.000 1.226 67 G CA -0.929 44.127 45.100 -0.074 0.000 0.948 67 G HN 0.810 nan 8.290 nan 0.000 0.478 68 Y N 0.351 120.790 120.300 0.231 0.000 2.509 68 Y HA 0.758 5.303 4.550 -0.008 0.000 0.341 68 Y C 0.517 176.592 175.900 0.291 0.000 1.038 68 Y CA 0.032 58.285 58.100 0.255 0.000 1.089 68 Y CB 2.572 41.267 38.460 0.392 0.000 1.241 68 Y HN 0.971 nan 8.280 nan 0.000 0.468 69 A N 3.320 126.273 122.820 0.221 0.000 2.520 69 A HA 0.706 5.021 4.320 -0.008 0.000 0.298 69 A C -1.534 175.948 177.584 -0.170 0.000 1.051 69 A CA -0.749 51.345 52.037 0.096 0.000 0.690 69 A CB 1.638 20.670 19.000 0.053 0.000 1.281 69 A HN 0.802 nan 8.150 nan 0.000 0.402 70 M N 2.866 122.345 119.600 -0.202 0.000 2.364 70 M HA 0.765 5.240 4.480 -0.008 0.000 0.334 70 M C -2.014 174.159 176.300 -0.212 0.000 1.107 70 M CA -0.597 54.520 55.300 -0.306 0.000 0.988 70 M CB 1.622 34.011 32.600 -0.353 0.000 1.673 70 M HN 0.522 nan 8.290 nan 0.000 0.441 71 V N 4.853 124.630 119.914 -0.229 0.000 2.752 71 V HA 0.264 4.379 4.120 -0.008 0.000 0.302 71 V C -0.773 175.186 176.094 -0.225 0.000 1.133 71 V CA -0.189 61.912 62.300 -0.332 0.000 0.919 71 V CB 2.077 33.437 31.823 -0.773 0.000 1.026 71 V HN 1.047 nan 8.190 nan 0.000 0.429 72 Q N 3.848 123.547 119.800 -0.170 0.000 2.468 72 Q HA -0.207 4.128 4.340 -0.008 0.000 0.289 72 Q C 0.327 176.277 176.000 -0.083 0.000 1.299 72 Q CA 1.001 56.747 55.803 -0.094 0.000 0.838 72 Q CB -1.078 27.621 28.738 -0.065 0.000 1.195 72 Q HN 0.774 nan 8.270 nan 0.000 0.456 73 K N -0.970 119.365 120.400 -0.109 0.000 3.150 73 K HA -0.243 4.072 4.320 -0.008 0.000 0.267 73 K C -0.692 175.810 176.600 -0.163 0.000 1.028 73 K CA 1.117 57.331 56.287 -0.121 0.000 0.753 73 K CB -0.606 31.843 32.500 -0.085 0.000 1.288 73 K HN 0.394 nan 8.250 nan 0.000 0.473 74 R N -0.392 119.974 120.500 -0.223 0.000 2.566 74 R HA 0.357 4.692 4.340 -0.008 0.000 0.271 74 R C -0.942 174.985 176.300 -0.621 0.000 1.071 74 R CA -0.922 54.941 56.100 -0.394 0.000 0.915 74 R CB 2.125 32.251 30.300 -0.289 0.000 1.228 74 R HN -0.075 nan 8.270 nan 0.000 0.449 75 V N 3.795 123.210 119.914 -0.832 0.000 2.427 75 V HA 0.555 4.670 4.120 -0.008 0.000 0.286 75 V C -0.772 174.802 176.094 -0.868 0.000 1.034 75 V CA -0.400 61.406 62.300 -0.824 0.000 0.893 75 V CB 0.972 32.298 31.823 -0.829 0.000 0.982 75 V HN 0.506 nan 8.190 nan 0.000 0.452 76 F N 5.495 125.363 119.950 -0.137 0.000 2.540 76 F HA 0.588 5.110 4.527 -0.009 0.000 0.317 76 F C -2.199 173.629 175.800 0.048 0.000 1.104 76 F CA -2.627 55.353 58.000 -0.035 0.000 0.913 76 F CB 2.246 41.176 39.000 -0.116 0.000 1.170 76 F HN 0.300 nan 8.300 nan 0.000 0.450 77 P HA 0.270 nan 4.420 nan 0.000 0.270 77 P C -0.914 176.364 177.300 -0.036 0.000 1.223 77 P CA -0.126 62.904 63.100 -0.117 0.000 0.785 77 P CB 1.319 32.945 31.700 -0.124 0.000 0.923 78 M N 1.007 120.568 119.600 -0.065 0.000 2.721 78 M HA 0.615 5.091 4.480 -0.008 0.000 0.271 78 M C -1.701 174.639 176.300 0.066 0.000 1.259 78 M CA -1.334 53.968 55.300 0.004 0.000 0.835 78 M CB 1.199 33.813 32.600 0.023 0.000 1.689 78 M HN 0.072 nan 8.290 nan 0.000 0.470 79 V N -0.245 119.728 119.914 0.098 0.000 2.656 79 V HA 0.862 4.978 4.120 -0.008 0.000 0.307 79 V C -0.863 175.315 176.094 0.141 0.000 1.051 79 V CA -0.634 61.744 62.300 0.130 0.000 0.893 79 V CB 1.664 33.544 31.823 0.095 0.000 0.999 79 V HN 1.184 nan 8.190 nan 0.000 0.426 80 M N 3.613 123.316 119.600 0.171 0.000 2.326 80 M HA 0.631 5.106 4.480 -0.008 0.000 0.306 80 M C -0.675 175.745 176.300 0.200 0.000 1.054 80 M CA -0.259 55.147 55.300 0.176 0.000 0.922 80 M CB 2.111 34.822 32.600 0.184 0.000 1.632 80 M HN 0.900 nan 8.290 nan 0.000 0.436 81 S N 3.877 119.660 115.700 0.138 0.000 2.457 81 S HA 0.655 5.120 4.470 -0.008 0.000 0.289 81 S C -1.112 173.550 174.600 0.103 0.000 1.163 81 S CA -0.561 57.709 58.200 0.117 0.000 1.078 81 S CB 0.718 63.954 63.200 0.059 0.000 0.987 81 S HN 0.583 nan 8.310 nan 0.000 0.482 82 V N 4.868 124.860 119.914 0.130 0.000 2.459 82 V HA 0.872 4.987 4.120 -0.008 0.000 0.295 82 V C 0.862 176.917 176.094 -0.065 0.000 1.029 82 V CA -0.079 62.229 62.300 0.014 0.000 0.874 82 V CB 1.225 33.071 31.823 0.038 0.000 0.985 82 V HN 1.034 nan 8.190 nan 0.000 0.438 83 G N 2.769 111.453 108.800 -0.194 0.000 2.782 83 G HA2 0.625 4.580 3.960 -0.008 0.000 0.304 83 G HA3 0.625 4.580 3.960 -0.008 0.000 0.304 83 G C -2.422 172.231 174.900 -0.412 0.000 1.315 83 G CA -0.696 44.272 45.100 -0.221 0.000 0.791 83 G HN 0.516 nan 8.290 nan 0.000 0.519 84 W N 0.591 121.905 121.300 0.023 0.000 2.587 84 W HA 0.463 5.116 4.660 -0.011 0.000 0.324 84 W C 0.214 176.734 176.519 0.001 0.000 1.040 84 W CA -0.850 56.503 57.345 0.014 0.000 1.222 84 W CB 1.553 31.015 29.460 0.003 0.000 1.381 84 W HN 0.370 nan 8.180 nan 0.000 0.483 85 N N 4.046 122.902 118.700 0.259 0.000 2.386 85 N HA -0.034 4.702 4.740 -0.008 0.000 0.273 85 N C -1.525 174.011 175.510 0.043 0.000 1.331 85 N CA -0.276 52.880 53.050 0.176 0.000 0.891 85 N CB 1.115 39.821 38.487 0.365 0.000 1.139 85 N HN 0.145 nan 8.380 nan 0.000 0.487 86 P HA -0.059 nan 4.420 nan 0.000 0.221 86 P C 0.211 177.277 177.300 -0.390 0.000 1.150 86 P CA 1.186 64.060 63.100 -0.376 0.000 0.800 86 P CB 0.003 31.356 31.700 -0.579 0.000 0.787 87 Y N -2.974 117.242 120.300 -0.141 0.000 2.553 87 Y HA 0.098 4.644 4.550 -0.007 0.000 0.303 87 Y C 0.096 175.648 175.900 -0.579 0.000 1.194 87 Y CA -0.204 57.674 58.100 -0.370 0.000 1.305 87 Y CB -0.616 37.525 38.460 -0.532 0.000 1.045 87 Y HN -0.029 nan 8.280 nan 0.000 0.514 88 Y N -0.681 119.662 120.300 0.072 0.000 2.332 88 Y HA 0.285 4.830 4.550 -0.009 0.000 0.325 88 Y C 0.460 176.377 175.900 0.029 0.000 1.054 88 Y CA -1.571 56.572 58.100 0.071 0.000 1.119 88 Y CB 1.361 39.884 38.460 0.104 0.000 1.168 88 Y HN -0.193 nan 8.280 nan 0.000 0.439 89 K N 1.186 121.666 120.400 0.133 0.000 2.476 89 K HA -0.001 4.314 4.320 -0.008 0.000 0.196 89 K C 0.956 177.579 176.600 0.039 0.000 1.025 89 K CA 0.187 56.505 56.287 0.051 0.000 1.138 89 K CB 0.161 32.671 32.500 0.017 0.000 0.860 89 K HN 0.550 nan 8.250 nan 0.000 0.515 90 N N 1.327 120.084 118.700 0.095 0.000 2.422 90 N HA -0.045 4.690 4.740 -0.008 0.000 0.181 90 N C -0.885 174.625 175.510 0.001 0.000 1.080 90 N CA 0.424 53.501 53.050 0.046 0.000 0.893 90 N CB 0.238 38.765 38.487 0.068 0.000 0.973 90 N HN -0.080 nan 8.380 nan 0.000 0.456 91 K N -0.418 119.997 120.400 0.026 0.000 5.317 91 K HA -0.135 4.180 4.320 -0.008 0.000 0.733 91 K C -1.861 174.884 176.600 0.242 0.000 1.375 91 K CA 0.028 56.305 56.287 -0.016 0.000 1.538 91 K CB -1.205 31.087 32.500 -0.346 0.000 2.164 91 K HN 0.213 nan 8.250 nan 0.000 0.332 92 L N 2.962 124.411 121.223 0.376 0.000 2.313 92 L HA 0.529 4.864 4.340 -0.008 0.000 0.283 92 L C 0.088 177.158 176.870 0.333 0.000 1.013 92 L CA -0.307 54.709 54.840 0.293 0.000 0.816 92 L CB 1.283 43.419 42.059 0.129 0.000 1.236 92 L HN 0.385 nan 8.230 nan 0.000 0.419 93 R N 2.302 122.858 120.500 0.094 0.000 2.594 93 R HA 0.620 4.956 4.340 -0.008 0.000 0.272 93 R C -0.630 175.580 176.300 -0.151 0.000 1.074 93 R CA 0.440 56.353 56.100 -0.313 0.000 1.105 93 R CB 0.713 30.738 30.300 -0.460 0.000 1.008 93 R HN 0.863 nan 8.270 nan 0.000 0.472 94 S N 1.133 116.717 115.700 -0.192 0.000 2.549 94 S HA 0.860 5.325 4.470 -0.008 0.000 0.280 94 S C -1.352 173.200 174.600 -0.079 0.000 1.109 94 S CA -0.806 57.362 58.200 -0.054 0.000 0.905 94 S CB 2.205 65.432 63.200 0.045 0.000 1.081 94 S HN 0.693 nan 8.310 nan 0.000 0.477 95 A N 1.556 124.370 122.820 -0.011 0.000 2.427 95 A HA 0.786 5.101 4.320 -0.008 0.000 0.298 95 A C -0.977 176.654 177.584 0.078 0.000 1.036 95 A CA -0.699 51.348 52.037 0.016 0.000 0.701 95 A CB 1.327 20.326 19.000 -0.000 0.000 1.250 95 A HN 0.831 nan 8.150 nan 0.000 0.412 96 E N 1.109 121.364 120.200 0.091 0.000 2.224 96 E HA 0.540 4.885 4.350 -0.008 0.000 0.265 96 E C -1.369 175.302 176.600 0.118 0.000 0.878 96 E CA -0.722 55.739 56.400 0.101 0.000 0.759 96 E CB 2.563 32.316 29.700 0.089 0.000 1.164 96 E HN 0.384 nan 8.360 nan 0.000 0.414 97 V N 2.396 122.384 119.914 0.124 0.000 2.555 97 V HA 0.259 4.374 4.120 -0.008 0.000 0.302 97 V C -0.824 175.357 176.094 0.145 0.000 1.038 97 V CA -0.805 61.573 62.300 0.131 0.000 0.887 97 V CB 1.557 33.451 31.823 0.118 0.000 0.991 97 V HN 0.644 nan 8.190 nan 0.000 0.434 98 H N 4.526 123.616 119.070 0.033 0.000 2.587 98 H HA 0.564 5.115 4.556 -0.008 0.000 0.325 98 H C -0.835 174.490 175.328 -0.005 0.000 1.012 98 H CA -0.574 55.475 56.048 0.002 0.000 1.213 98 H CB 0.941 30.686 29.762 -0.029 0.000 1.431 98 H HN 0.582 nan 8.280 nan 0.000 0.492 99 L N 5.846 126.757 121.223 -0.520 0.000 2.367 99 L HA 0.162 4.497 4.340 -0.008 0.000 0.275 99 L C 0.053 176.485 176.870 -0.730 0.000 1.129 99 L CA -0.450 54.111 54.840 -0.465 0.000 0.839 99 L CB 0.469 42.260 42.059 -0.445 0.000 1.133 99 L HN 0.572 nan 8.230 nan 0.000 0.453 100 I N 2.885 123.254 120.570 -0.334 0.000 2.428 100 I HA 0.059 4.224 4.170 -0.008 0.000 0.289 100 I C 0.960 177.034 176.117 -0.072 0.000 1.019 100 I CA -0.044 61.146 61.300 -0.183 0.000 1.351 100 I CB 0.808 38.787 38.000 -0.035 0.000 1.412 100 I HN 0.755 nan 8.210 nan 0.000 0.513 101 E N 2.357 122.529 120.200 -0.046 0.000 2.389 101 E HA -0.231 4.114 4.350 -0.008 0.000 0.243 101 E C 0.113 176.690 176.600 -0.038 0.000 1.154 101 E CA 0.345 56.750 56.400 0.007 0.000 0.723 101 E CB -0.725 29.020 29.700 0.075 0.000 1.261 101 E HN 0.428 nan 8.360 nan 0.000 0.390 102 R N 1.550 121.907 120.500 -0.238 0.000 2.343 102 R HA 0.276 4.612 4.340 -0.008 0.000 0.320 102 R C -0.854 175.300 176.300 -0.243 0.000 0.956 102 R CA -0.208 55.603 56.100 -0.481 0.000 0.836 102 R CB 1.031 30.720 30.300 -1.018 0.000 1.151 102 R HN 0.161 nan 8.270 nan 0.000 0.450 103 Q N 2.040 121.755 119.800 -0.142 0.000 2.331 103 Q HA 0.663 4.998 4.340 -0.008 0.000 0.267 103 Q C -0.420 175.553 176.000 -0.044 0.000 1.006 103 Q CA -0.887 54.878 55.803 -0.063 0.000 0.818 103 Q CB 2.524 31.253 28.738 -0.015 0.000 1.276 103 Q HN 0.934 nan 8.270 nan 0.000 0.450 104 G N 1.358 110.141 108.800 -0.027 0.000 2.313 104 G HA2 0.086 4.041 3.960 -0.008 0.000 0.296 104 G HA3 0.086 4.041 3.960 -0.008 0.000 0.296 104 G C -1.267 173.638 174.900 0.009 0.000 1.356 104 G CA -0.811 44.290 45.100 0.003 0.000 0.833 104 G HN 0.359 nan 8.290 nan 0.000 0.552 105 E N 0.183 120.399 120.200 0.028 0.000 2.397 105 E HA 0.264 4.609 4.350 -0.008 0.000 0.254 105 E C -0.083 176.513 176.600 -0.008 0.000 1.231 105 E CA -0.315 56.095 56.400 0.016 0.000 0.954 105 E CB 0.451 30.172 29.700 0.035 0.000 1.024 105 E HN 0.440 nan 8.360 nan 0.000 0.481 106 D N -0.054 120.301 120.400 -0.075 0.000 2.354 106 D HA 0.077 4.712 4.640 -0.008 0.000 0.238 106 D C 0.324 176.520 176.300 -0.173 0.000 1.250 106 D CA 0.332 54.155 54.000 -0.295 0.000 0.911 106 D CB 0.160 40.881 40.800 -0.132 0.000 1.163 106 D HN 0.366 nan 8.370 nan 0.000 0.456 107 F N -2.565 117.252 119.950 -0.222 0.000 2.608 107 F HA 0.310 4.832 4.527 -0.008 0.000 0.383 107 F C -0.658 175.059 175.800 -0.138 0.000 1.371 107 F CA -1.201 56.720 58.000 -0.132 0.000 1.123 107 F CB -1.099 37.824 39.000 -0.128 0.000 1.207 107 F HN 0.045 nan 8.300 nan 0.000 0.512 108 Y N 1.441 121.702 120.300 -0.064 0.000 2.546 108 Y HA 0.195 4.740 4.550 -0.008 0.000 0.351 108 Y C 1.422 177.363 175.900 0.068 0.000 1.266 108 Y CA 0.980 59.048 58.100 -0.054 0.000 1.487 108 Y CB 0.332 38.719 38.460 -0.122 0.000 1.365 108 Y HN 0.333 nan 8.280 nan 0.000 0.642 109 E N -1.784 118.569 120.200 0.255 0.000 3.680 109 E HA -0.243 4.102 4.350 -0.008 0.000 0.309 109 E C -0.646 176.036 176.600 0.136 0.000 0.793 109 E CA 1.328 57.833 56.400 0.174 0.000 1.083 109 E CB -1.041 28.752 29.700 0.155 0.000 1.548 109 E HN 0.557 nan 8.360 nan 0.000 0.456 110 E N -0.239 120.053 120.200 0.155 0.000 2.283 110 E HA 0.387 4.732 4.350 -0.008 0.000 0.271 110 E C 0.617 177.263 176.600 0.076 0.000 1.031 110 E CA -0.641 55.825 56.400 0.109 0.000 0.868 110 E CB 1.019 30.796 29.700 0.128 0.000 1.094 110 E HN 0.144 nan 8.360 nan 0.000 0.401 111 I N 2.269 122.855 120.570 0.026 0.000 2.428 111 I HA 0.187 4.352 4.170 -0.008 0.000 0.289 111 I C 0.396 176.488 176.117 -0.042 0.000 1.019 111 I CA -0.084 61.221 61.300 0.008 0.000 1.351 111 I CB 0.706 38.703 38.000 -0.005 0.000 1.412 111 I HN 0.250 nan 8.210 nan 0.000 0.513 112 M N 6.775 126.355 119.600 -0.034 0.000 2.311 112 M HA 0.467 4.942 4.480 -0.008 0.000 0.325 112 M C -1.069 175.171 176.300 -0.100 0.000 1.061 112 M CA -0.516 54.733 55.300 -0.085 0.000 0.957 112 M CB 1.245 33.808 32.600 -0.061 0.000 1.646 112 M HN 0.503 nan 8.290 nan 0.000 0.434 113 R N 3.298 123.738 120.500 -0.100 0.000 2.346 113 R HA 0.723 5.058 4.340 -0.008 0.000 0.311 113 R C -1.406 174.927 176.300 0.056 0.000 0.983 113 R CA -0.675 55.367 56.100 -0.096 0.000 0.880 113 R CB 1.954 32.087 30.300 -0.278 0.000 1.100 113 R HN 0.530 nan 8.270 nan 0.000 0.453 114 V N 4.894 124.723 119.914 -0.142 0.000 2.735 114 V HA 0.512 4.627 4.120 -0.008 0.000 0.310 114 V C -0.261 175.795 176.094 -0.064 0.000 1.061 114 V CA -0.762 61.436 62.300 -0.170 0.000 0.913 114 V CB 2.439 33.845 31.823 -0.695 0.000 1.005 114 V HN 0.643 nan 8.190 nan 0.000 0.428 115 I N 3.819 124.458 120.570 0.114 0.000 2.448 115 I HA 0.358 4.523 4.170 -0.008 0.000 0.281 115 I C -0.592 175.563 176.117 0.063 0.000 1.027 115 I CA -0.729 60.607 61.300 0.060 0.000 1.111 115 I CB 1.910 39.944 38.000 0.057 0.000 1.236 115 I HN 0.266 nan 8.210 nan 0.000 0.452 116 V N 7.079 127.019 119.914 0.044 0.000 2.455 116 V HA 0.176 4.291 4.120 -0.008 0.000 0.273 116 V C 1.010 176.998 176.094 -0.177 0.000 1.045 116 V CA 0.001 62.282 62.300 -0.032 0.000 0.976 116 V CB 1.386 33.243 31.823 0.057 0.000 0.993 116 V HN 0.673 nan 8.190 nan 0.000 0.475 117 L N 3.981 124.925 121.223 -0.464 0.000 2.590 117 L HA 0.540 4.875 4.340 -0.008 0.000 0.227 117 L C 0.973 177.195 176.870 -1.081 0.000 1.099 117 L CA 0.550 55.056 54.840 -0.557 0.000 0.872 117 L CB 0.364 42.307 42.059 -0.193 0.000 1.088 117 L HN 0.831 nan 8.230 nan 0.000 0.479 118 G N -1.666 106.095 108.800 -1.731 0.000 2.387 118 G HA2 0.246 4.201 3.960 -0.008 0.000 0.294 118 G HA3 0.246 4.201 3.960 -0.008 0.000 0.294 118 G C -2.463 171.961 174.900 -0.792 0.000 1.509 118 G CA -0.500 43.660 45.100 -1.566 0.000 0.806 118 G HN -0.252 nan 8.290 nan 0.000 0.546 119 Y N 0.190 120.314 120.300 -0.293 0.000 2.335 119 Y HA 0.710 5.258 4.550 -0.003 0.000 0.323 119 Y C 1.045 176.967 175.900 0.037 0.000 1.224 119 Y CA -0.610 57.365 58.100 -0.207 0.000 1.241 119 Y CB 1.294 39.649 38.460 -0.174 0.000 1.235 119 Y HN 0.370 nan 8.280 nan 0.000 0.492 120 I N 2.577 122.780 120.570 -0.611 0.000 3.345 120 I HA 0.208 4.373 4.170 -0.008 0.000 0.258 120 I C -0.290 175.513 176.117 -0.524 0.000 1.134 120 I CA 0.055 61.125 61.300 -0.382 0.000 1.457 120 I CB 0.421 38.260 38.000 -0.269 0.000 1.425 120 I HN 0.604 nan 8.210 nan 0.000 0.461 121 R N 0.648 120.569 120.500 -0.965 0.000 2.765 121 R HA 0.358 4.693 4.340 -0.008 0.000 0.277 121 R C -3.202 172.845 176.300 -0.420 0.000 1.028 121 R CA -1.268 54.539 56.100 -0.488 0.000 0.860 121 R CB 0.721 30.890 30.300 -0.219 0.000 1.270 121 R HN -0.289 nan 8.270 nan 0.000 0.484 122 P HA 0.098 nan 4.420 nan 0.000 0.276 122 P C -0.848 176.457 177.300 0.008 0.000 1.252 122 P CA -0.300 62.869 63.100 0.115 0.000 0.802 122 P CB 0.729 32.527 31.700 0.163 0.000 1.035 123 E N 0.331 120.552 120.200 0.034 0.000 2.480 123 E HA 0.078 4.423 4.350 -0.008 0.000 0.258 123 E C -0.130 176.469 176.600 -0.001 0.000 0.984 123 E CA 0.334 56.736 56.400 0.003 0.000 0.930 123 E CB -0.356 29.363 29.700 0.032 0.000 0.936 123 E HN 0.267 nan 8.360 nan 0.000 0.466 124 L N 3.176 124.378 121.223 -0.035 0.000 2.490 124 L HA 0.259 4.595 4.340 -0.008 0.000 0.245 124 L C 1.525 178.389 176.870 -0.010 0.000 1.185 124 L CA -0.371 54.453 54.840 -0.026 0.000 0.813 124 L CB 0.387 42.416 42.059 -0.050 0.000 1.233 124 L HN 0.669 nan 8.230 nan 0.000 0.489 125 N N -1.069 117.642 118.700 0.019 0.000 2.216 125 N HA 0.099 4.834 4.740 -0.008 0.000 0.261 125 N C -1.267 174.318 175.510 0.125 0.000 1.300 125 N CA -0.170 52.921 53.050 0.069 0.000 0.938 125 N CB 0.343 38.874 38.487 0.073 0.000 1.042 125 N HN 0.410 nan 8.380 nan 0.000 0.438 126 Y N -1.983 118.322 120.300 0.009 0.000 2.393 126 Y HA 0.392 4.938 4.550 -0.008 0.000 0.320 126 Y C -1.673 174.230 175.900 0.006 0.000 1.241 126 Y CA -0.909 57.196 58.100 0.008 0.000 1.122 126 Y CB 1.471 39.937 38.460 0.011 0.000 1.322 126 Y HN 0.522 nan 8.280 nan 0.000 0.441 127 A N 4.007 127.043 122.820 0.360 0.000 3.045 127 A HA 0.645 4.960 4.320 -0.008 0.000 0.244 127 A C 0.063 177.690 177.584 0.072 0.000 0.917 127 A CA 0.200 52.306 52.037 0.114 0.000 1.075 127 A CB -0.076 18.978 19.000 0.090 0.000 1.202 127 A HN 1.754 nan 8.150 nan 0.000 0.486 128 G N -0.584 108.191 108.800 -0.041 0.000 2.784 128 G HA2 -0.029 3.926 3.960 -0.008 0.000 0.686 128 G HA3 -0.029 3.926 3.960 -0.008 0.000 0.686 128 G C 0.402 175.426 174.900 0.206 0.000 1.156 128 G CA -0.449 44.627 45.100 -0.040 0.000 0.757 128 G HN 0.734 nan 8.290 nan 0.000 0.642 129 L N 0.641 121.959 121.223 0.159 0.000 2.151 129 L HA -0.201 4.134 4.340 -0.008 0.000 0.215 129 L C 2.581 179.558 176.870 0.178 0.000 1.084 129 L CA 2.055 57.050 54.840 0.258 0.000 0.764 129 L CB -0.422 41.717 42.059 0.133 0.000 0.891 129 L HN 0.657 nan 8.230 nan 0.000 0.435 130 D N 0.212 120.681 120.400 0.114 0.000 2.092 130 D HA -0.215 4.420 4.640 -0.008 0.000 0.193 130 D C 2.138 178.477 176.300 0.065 0.000 0.994 130 D CA 1.368 55.406 54.000 0.064 0.000 0.828 130 D CB -0.148 40.675 40.800 0.038 0.000 0.963 130 D HN 0.271 nan 8.370 nan 0.000 0.450 131 K N -0.053 120.406 120.400 0.099 0.000 2.097 131 K HA -0.109 4.206 4.320 -0.008 0.000 0.205 131 K C 2.131 178.750 176.600 0.032 0.000 1.050 131 K CA 0.429 56.758 56.287 0.071 0.000 0.938 131 K CB -0.174 32.387 32.500 0.101 0.000 0.718 131 K HN -0.015 nan 8.250 nan 0.000 0.442 132 L N 1.574 122.820 121.223 0.037 0.000 1.994 132 L HA -0.150 4.185 4.340 -0.008 0.000 0.208 132 L C 1.996 178.843 176.870 -0.038 0.000 1.071 132 L CA 1.566 56.328 54.840 -0.128 0.000 0.745 132 L CB -0.282 41.613 42.059 -0.273 0.000 0.892 132 L HN 0.209 nan 8.230 nan 0.000 0.431 133 I N -0.501 120.089 120.570 0.034 0.000 2.248 133 I HA -0.334 3.832 4.170 -0.008 0.000 0.248 133 I C 2.530 178.728 176.117 0.135 0.000 1.107 133 I CA 1.782 63.141 61.300 0.098 0.000 1.373 133 I CB -0.473 37.575 38.000 0.079 0.000 1.055 133 I HN 0.490 nan 8.210 nan 0.000 0.418 134 E N 1.174 121.395 120.200 0.036 0.000 2.051 134 E HA -0.266 4.079 4.350 -0.008 0.000 0.192 134 E C 1.682 178.300 176.600 0.030 0.000 0.991 134 E CA 1.619 58.027 56.400 0.012 0.000 0.799 134 E CB 0.027 29.720 29.700 -0.012 0.000 0.748 134 E HN 0.389 nan 8.360 nan 0.000 0.449 135 D N 0.634 121.031 120.400 -0.005 0.000 2.104 135 D HA -0.156 4.479 4.640 -0.008 0.000 0.194 135 D C 2.119 178.397 176.300 -0.036 0.000 0.994 135 D CA 1.186 55.164 54.000 -0.035 0.000 0.830 135 D CB -0.226 40.528 40.800 -0.076 0.000 0.959 135 D HN 0.322 nan 8.370 nan 0.000 0.452 136 I N 0.090 120.638 120.570 -0.036 0.000 2.226 136 I HA -0.264 3.902 4.170 -0.008 0.000 0.245 136 I C 2.159 178.230 176.117 -0.076 0.000 1.100 136 I CA 1.076 62.331 61.300 -0.075 0.000 1.374 136 I CB -0.269 37.661 38.000 -0.116 0.000 1.057 136 I HN 0.048 nan 8.210 nan 0.000 0.413 137 H N 0.150 119.176 119.070 -0.074 0.000 2.421 137 H HA -0.131 4.420 4.556 -0.008 0.000 0.298 137 H C 2.344 177.639 175.328 -0.055 0.000 1.087 137 H CA 1.938 57.951 56.048 -0.058 0.000 1.330 137 H CB -0.221 29.513 29.762 -0.047 0.000 1.388 137 H HN 0.203 nan 8.280 nan 0.000 0.526 138 T N 0.005 114.588 114.554 0.049 0.000 2.812 138 T HA -0.124 4.222 4.350 -0.008 0.000 0.264 138 T C 1.383 176.048 174.700 -0.058 0.000 1.042 138 T CA 1.303 63.397 62.100 -0.010 0.000 1.140 138 T CB -0.170 68.682 68.868 -0.026 0.000 0.870 138 T HN 0.381 nan 8.240 nan 0.000 0.445 139 D N 1.175 121.533 120.400 -0.070 0.000 2.123 139 D HA -0.048 4.587 4.640 -0.008 0.000 0.196 139 D C 2.016 178.257 176.300 -0.098 0.000 0.992 139 D CA 0.861 54.803 54.000 -0.096 0.000 0.833 139 D CB -0.355 40.394 40.800 -0.085 0.000 0.954 139 D HN 0.371 nan 8.370 nan 0.000 0.455 140 I N 0.342 120.866 120.570 -0.076 0.000 2.226 140 I HA -0.231 3.934 4.170 -0.008 0.000 0.245 140 I C 2.618 178.688 176.117 -0.078 0.000 1.100 140 I CA 0.859 62.122 61.300 -0.062 0.000 1.374 140 I CB -0.126 37.836 38.000 -0.063 0.000 1.057 140 I HN -0.091 nan 8.210 nan 0.000 0.413 141 R N 0.621 121.080 120.500 -0.069 0.000 2.075 141 R HA -0.127 4.208 4.340 -0.008 0.000 0.232 141 R C 2.291 178.513 176.300 -0.130 0.000 1.126 141 R CA 1.370 57.427 56.100 -0.072 0.000 0.963 141 R CB -0.123 30.151 30.300 -0.043 0.000 0.858 141 R HN 0.141 nan 8.270 nan 0.000 0.435 142 V N 1.041 120.855 119.914 -0.166 0.000 2.343 142 V HA -0.242 3.873 4.120 -0.008 0.000 0.247 142 V C 2.450 178.307 176.094 -0.396 0.000 1.051 142 V CA 1.882 64.028 62.300 -0.256 0.000 1.036 142 V CB -0.811 30.855 31.823 -0.263 0.000 0.654 142 V HN 0.530 nan 8.190 nan 0.000 0.451 143 A N 0.006 122.608 122.820 -0.364 0.000 1.865 143 A HA -0.199 4.116 4.320 -0.008 0.000 0.217 143 A C 2.241 179.633 177.584 -0.320 0.000 1.191 143 A CA 2.038 53.817 52.037 -0.430 0.000 0.623 143 A CB -0.660 18.233 19.000 -0.180 0.000 0.826 143 A HN 0.483 nan 8.150 nan 0.000 0.444 144 L N -0.528 120.583 121.223 -0.187 0.000 2.042 144 L HA -0.264 4.071 4.340 -0.008 0.000 0.210 144 L C 2.433 179.221 176.870 -0.136 0.000 1.076 144 L CA 1.814 56.583 54.840 -0.119 0.000 0.749 144 L CB -0.752 41.268 42.059 -0.064 0.000 0.893 144 L HN 0.554 nan 8.230 nan 0.000 0.432 145 N N -0.682 117.911 118.700 -0.178 0.000 2.028 145 N HA -0.164 4.571 4.740 -0.008 0.000 0.194 145 N C 1.836 177.200 175.510 -0.243 0.000 1.050 145 N CA 1.477 54.423 53.050 -0.173 0.000 0.848 145 N CB -0.101 38.282 38.487 -0.173 0.000 1.038 145 N HN 0.130 nan 8.380 nan 0.000 0.423 146 S N 0.606 116.060 115.700 -0.409 0.000 2.440 146 S HA -0.084 4.381 4.470 -0.008 0.000 0.240 146 S C 1.595 175.848 174.600 -0.579 0.000 1.014 146 S CA 1.093 58.935 58.200 -0.598 0.000 0.980 146 S CB -0.101 62.464 63.200 -1.058 0.000 0.775 146 S HN 0.332 nan 8.310 nan 0.000 0.499 147 M N 0.100 119.513 119.600 -0.312 0.000 2.371 147 M HA 0.134 4.609 4.480 -0.008 0.000 0.246 147 M C 0.819 177.172 176.300 0.087 0.000 1.103 147 M CA 0.244 55.521 55.300 -0.038 0.000 1.010 147 M CB 0.067 32.682 32.600 0.026 0.000 1.457 147 M HN 0.039 nan 8.290 nan 0.000 0.486 148 D N 1.019 121.417 120.400 -0.004 0.000 2.348 148 D HA 0.009 4.644 4.640 -0.008 0.000 0.216 148 D C 0.267 176.616 176.300 0.083 0.000 0.970 148 D CA 0.568 54.594 54.000 0.043 0.000 0.889 148 D CB 0.400 41.199 40.800 -0.002 0.000 0.912 148 D HN 0.176 nan 8.370 nan 0.000 0.524 149 R N 0.800 121.361 120.500 0.103 0.000 2.298 149 R HA 0.132 4.467 4.340 -0.008 0.000 0.310 149 R C -1.445 175.012 176.300 0.261 0.000 1.068 149 R CA -1.202 55.001 56.100 0.172 0.000 0.957 149 R CB 0.732 31.150 30.300 0.197 0.000 1.003 149 R HN 0.076 nan 8.270 nan 0.000 0.454 150 P HA -0.307 nan 4.420 nan 0.000 0.218 150 P C 1.164 178.573 177.300 0.182 0.000 1.150 150 P CA 1.504 64.697 63.100 0.155 0.000 0.841 150 P CB 0.279 32.038 31.700 0.098 0.000 0.784 151 S N -1.748 114.089 115.700 0.228 0.000 2.382 151 S HA -0.156 4.309 4.470 -0.008 0.000 0.228 151 S C 1.907 176.642 174.600 0.224 0.000 1.027 151 S CA 0.908 59.211 58.200 0.171 0.000 0.991 151 S CB -0.755 62.516 63.200 0.118 0.000 0.823 151 S HN 0.076 nan 8.310 nan 0.000 0.469 152 Y N 1.745 122.226 120.300 0.301 0.000 2.230 152 Y HA 0.098 4.643 4.550 -0.009 0.000 0.294 152 Y C 3.102 179.304 175.900 0.504 0.000 1.120 152 Y CA 0.986 59.338 58.100 0.421 0.000 1.129 152 Y CB -0.995 37.665 38.460 0.334 0.000 1.040 152 Y HN 0.422 nan 8.280 nan 0.000 0.519 153 S N -0.809 115.208 115.700 0.528 0.000 2.440 153 S HA -0.258 4.208 4.470 -0.008 0.000 0.240 153 S C 2.207 176.903 174.600 0.161 0.000 1.014 153 S CA 1.313 59.744 58.200 0.385 0.000 0.980 153 S CB -0.953 62.397 63.200 0.250 0.000 0.775 153 S HN 0.410 nan 8.310 nan 0.000 0.499 154 S N 0.437 116.223 115.700 0.144 0.000 2.400 154 S HA -0.121 4.344 4.470 -0.008 0.000 0.232 154 S C 1.389 175.901 174.600 -0.147 0.000 1.025 154 S CA 0.884 59.059 58.200 -0.041 0.000 0.993 154 S CB -0.748 62.386 63.200 -0.111 0.000 0.808 154 S HN 0.714 nan 8.310 nan 0.000 0.478 155 Y N 1.420 121.722 120.300 0.003 0.000 2.578 155 Y HA 0.235 4.781 4.550 -0.007 0.000 0.297 155 Y C 2.161 177.955 175.900 -0.176 0.000 1.176 155 Y CA 0.725 58.817 58.100 -0.013 0.000 1.315 155 Y CB -0.145 38.405 38.460 0.151 0.000 1.031 155 Y HN 0.295 nan 8.280 nan 0.000 0.524 156 K N 0.709 120.811 120.400 -0.497 0.000 2.217 156 K HA -0.123 4.193 4.320 -0.008 0.000 0.202 156 K C 0.710 177.199 176.600 -0.185 0.000 1.051 156 K CA 1.089 56.910 56.287 -0.777 0.000 0.952 156 K CB 0.143 32.136 32.500 -0.845 0.000 0.736 156 K HN -0.028 nan 8.250 nan 0.000 0.453 157 K N 1.220 121.561 120.400 -0.098 0.000 2.681 157 K HA 0.121 4.436 4.320 -0.008 0.000 0.211 157 K C -1.188 175.422 176.600 0.016 0.000 1.075 157 K CA -0.161 56.108 56.287 -0.030 0.000 1.141 157 K CB 0.576 33.030 32.500 -0.076 0.000 0.896 157 K HN 0.171 nan 8.250 nan 0.000 0.470 158 D N 0.110 120.571 120.400 0.102 0.000 2.424 158 D HA 0.033 4.668 4.640 -0.008 0.000 0.244 158 D C -1.545 174.767 176.300 0.019 0.000 1.134 158 D CA -1.758 52.235 54.000 -0.011 0.000 0.881 158 D CB 1.177 41.921 40.800 -0.094 0.000 1.191 158 D HN -0.076 nan 8.370 nan 0.000 0.445 159 P HA -0.145 nan 4.420 nan 0.000 0.216 159 P C 1.054 178.389 177.300 0.059 0.000 1.150 159 P CA 0.667 63.781 63.100 0.024 0.000 0.843 159 P CB -0.014 31.693 31.700 0.011 0.000 0.787 160 F N -1.022 118.837 119.950 -0.153 0.000 2.236 160 F HA -0.191 4.332 4.527 -0.007 0.000 0.302 160 F C 1.756 177.486 175.800 -0.117 0.000 1.073 160 F CA 1.307 59.196 58.000 -0.185 0.000 1.336 160 F CB -0.853 37.959 39.000 -0.314 0.000 1.040 160 F HN -0.130 nan 8.300 nan 0.000 0.507 161 F N -0.050 119.852 119.950 -0.080 0.000 2.085 161 F HA -0.065 4.457 4.527 -0.008 0.000 0.284 161 F C 1.730 177.424 175.800 -0.177 0.000 1.127 161 F CA 0.147 58.032 58.000 -0.191 0.000 1.164 161 F CB -0.537 38.395 39.000 -0.114 0.000 1.035 161 F HN -0.413 nan 8.300 nan 0.000 0.481 162 K N 0.000 120.468 120.400 0.114 0.000 2.780 162 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 162 K CA 0.000 56.296 56.287 0.015 0.000 0.838 162 K CB 0.000 32.504 32.500 0.006 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543