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 2imh_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLTFSILAHD PETGAIGGAA ATGSLCVGGW VLRGDLNAGX SASQGAAPST DATA SEQUENCE FWGEEVLQHL RDGSHPEDAV NHVTSQDSGR AYRQLAAXDL LGNAAAFTGS DATA SEQUENCE ENQDIKGSVT FASGIASGNX LGDNSVLGAX TEAFVASDLT FERRLLAALI DATA SEQUENCE AAEGAGXXXX GLLSAAXLVL HPDRPPVTLR IDYHPDNPIG ALEQLYQKAT DATA SEQUENCE TGDYADWARQ VPVLSDKERI LDEGHHHHHH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.569 174.600 -0.052 0.000 1.055 0 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 0 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 1 L N 1.973 123.173 121.223 -0.039 0.000 2.678 1 L HA 0.446 4.789 4.340 0.006 0.000 0.285 1 L C -0.296 176.502 176.870 -0.121 0.000 1.233 1 L CA 1.790 56.609 54.840 -0.035 0.000 0.920 1 L CB -0.568 41.485 42.059 -0.009 0.000 1.176 1 L HN 0.887 nan 8.230 nan 0.000 0.495 2 T N 6.838 121.333 114.554 -0.099 0.000 2.991 2 T HA 0.668 5.022 4.350 0.006 0.000 0.303 2 T C -1.060 173.601 174.700 -0.064 0.000 1.015 2 T CA -0.149 61.844 62.100 -0.178 0.000 1.007 2 T CB 0.774 69.594 68.868 -0.080 0.000 1.034 2 T HN 0.446 nan 8.240 nan 0.000 0.446 3 F N -0.054 119.906 119.950 0.016 0.000 2.601 3 F HA 0.884 5.414 4.527 0.005 0.000 0.309 3 F C -0.295 175.519 175.800 0.023 0.000 1.089 3 F CA -1.216 56.795 58.000 0.018 0.000 0.940 3 F CB 1.387 40.393 39.000 0.010 0.000 1.273 3 F HN 0.546 nan 8.300 nan 0.000 0.450 4 S N 2.542 118.401 115.700 0.266 0.000 2.564 4 S HA 0.855 5.328 4.470 0.006 0.000 0.274 4 S C -1.612 173.074 174.600 0.143 0.000 1.124 4 S CA -0.720 57.585 58.200 0.175 0.000 0.869 4 S CB 2.073 65.340 63.200 0.111 0.000 1.105 4 S HN 1.151 nan 8.310 nan 0.000 0.472 5 I N 1.690 122.318 120.570 0.096 0.000 2.533 5 I HA 0.573 4.746 4.170 0.006 0.000 0.290 5 I C -1.885 174.242 176.117 0.017 0.000 1.056 5 I CA -1.269 60.064 61.300 0.055 0.000 1.057 5 I CB 1.374 39.366 38.000 -0.014 0.000 1.240 5 I HN 0.768 nan 8.210 nan 0.000 0.423 6 L N 7.470 128.700 121.223 0.012 0.000 2.334 6 L HA 0.953 5.296 4.340 0.006 0.000 0.276 6 L C -0.398 176.456 176.870 -0.026 0.000 1.014 6 L CA -0.547 54.296 54.840 0.005 0.000 0.815 6 L CB 1.712 43.775 42.059 0.007 0.000 1.268 6 L HN 0.706 nan 8.230 nan 0.000 0.428 7 A N 0.795 123.666 122.820 0.086 0.000 2.606 7 A HA 0.640 4.964 4.320 0.006 0.000 0.293 7 A C -1.916 175.918 177.584 0.416 0.000 1.082 7 A CA -0.509 51.644 52.037 0.194 0.000 0.685 7 A CB 1.631 20.706 19.000 0.126 0.000 1.284 7 A HN 0.781 nan 8.150 nan 0.000 0.408 8 H N 0.305 119.499 119.070 0.207 0.000 2.472 8 H HA 0.645 5.205 4.556 0.007 0.000 0.338 8 H C -1.347 173.945 175.328 -0.059 0.000 1.133 8 H CA -0.379 55.697 56.048 0.047 0.000 1.216 8 H CB 1.654 31.421 29.762 0.008 0.000 1.497 8 H HN 0.514 nan 8.280 nan 0.000 0.500 9 D N 5.514 125.450 120.400 -0.773 0.000 2.485 9 D HA 0.252 4.896 4.640 0.006 0.000 0.229 9 D C -1.904 173.930 176.300 -0.776 0.000 1.101 9 D CA -2.444 51.051 54.000 -0.840 0.000 0.906 9 D CB 1.405 41.459 40.800 -1.243 0.000 1.019 9 D HN 0.380 nan 8.370 nan 0.000 0.516 10 P HA -0.174 nan 4.420 nan 0.000 0.216 10 P C 1.130 178.309 177.300 -0.202 0.000 1.153 10 P CA 0.922 63.720 63.100 -0.503 0.000 0.858 10 P CB 0.260 31.828 31.700 -0.220 0.000 0.789 11 E N -0.457 119.645 120.200 -0.163 0.000 2.097 11 E HA -0.208 4.145 4.350 0.006 0.000 0.196 11 E C 1.528 178.100 176.600 -0.046 0.000 1.000 11 E CA 2.268 58.621 56.400 -0.079 0.000 0.804 11 E CB -0.318 29.341 29.700 -0.068 0.000 0.740 11 E HN 0.300 nan 8.360 nan 0.000 0.454 12 T N -4.673 109.842 114.554 -0.065 0.000 3.015 12 T HA 0.323 4.676 4.350 0.006 0.000 0.250 12 T C 1.518 176.313 174.700 0.159 0.000 1.057 12 T CA 0.585 62.712 62.100 0.045 0.000 1.066 12 T CB 0.712 69.567 68.868 -0.022 0.000 0.959 12 T HN 0.382 nan 8.240 nan 0.000 0.488 13 G N 1.649 110.488 108.800 0.066 0.000 2.176 13 G HA2 -0.048 3.915 3.960 0.006 0.000 0.253 13 G HA3 -0.048 3.915 3.960 0.006 0.000 0.253 13 G C 0.386 175.374 174.900 0.145 0.000 0.979 13 G CA 0.012 45.208 45.100 0.159 0.000 0.641 13 G HN 1.211 nan 8.290 nan 0.000 0.530 14 A N 0.078 122.977 122.820 0.132 0.000 2.466 14 A HA 0.623 4.947 4.320 0.006 0.000 0.238 14 A C 0.694 178.301 177.584 0.039 0.000 1.074 14 A CA 0.756 52.862 52.037 0.115 0.000 0.774 14 A CB 0.051 19.079 19.000 0.047 0.000 1.015 14 A HN 1.720 nan 8.150 nan 0.000 0.498 15 I N -1.366 119.306 120.570 0.171 0.000 2.740 15 I HA 0.962 5.136 4.170 0.006 0.000 0.303 15 I C 0.145 176.506 176.117 0.405 0.000 1.044 15 I CA -0.651 60.799 61.300 0.250 0.000 1.064 15 I CB 2.392 40.487 38.000 0.159 0.000 1.249 15 I HN 0.816 nan 8.210 nan 0.000 0.433 16 G N 1.715 110.802 108.800 0.480 0.000 2.550 16 G HA2 0.751 4.715 3.960 0.006 0.000 0.293 16 G HA3 0.751 4.715 3.960 0.006 0.000 0.293 16 G C -1.392 173.614 174.900 0.178 0.000 1.402 16 G CA -0.422 44.882 45.100 0.340 0.000 0.784 16 G HN 1.118 nan 8.290 nan 0.000 0.482 17 G N -1.863 106.983 108.800 0.076 0.000 2.623 17 G HA2 0.938 4.902 3.960 0.006 0.000 0.290 17 G HA3 0.938 4.902 3.960 0.006 0.000 0.290 17 G C -1.207 173.698 174.900 0.008 0.000 1.437 17 G CA 0.425 45.545 45.100 0.033 0.000 0.798 17 G HN 1.930 nan 8.290 nan 0.000 0.488 18 A N -1.074 121.754 122.820 0.014 0.000 2.594 18 A HA 1.092 5.416 4.320 0.006 0.000 0.295 18 A C -0.454 177.168 177.584 0.063 0.000 1.071 18 A CA 0.116 52.168 52.037 0.025 0.000 0.685 18 A CB 1.586 20.586 19.000 -0.001 0.000 1.285 18 A HN 2.543 nan 8.150 nan 0.000 0.405 19 A N -0.303 122.552 122.820 0.059 0.000 2.610 19 A HA 1.043 5.366 4.320 0.006 0.000 0.291 19 A C -0.642 176.924 177.584 -0.031 0.000 1.086 19 A CA 0.001 52.065 52.037 0.044 0.000 0.677 19 A CB 1.142 20.161 19.000 0.032 0.000 1.278 19 A HN 2.692 nan 8.150 nan 0.000 0.414 20 A N 0.097 122.786 122.820 -0.218 0.000 2.574 20 A HA 0.959 5.283 4.320 0.006 0.000 0.297 20 A C -0.358 176.924 177.584 -0.504 0.000 1.062 20 A CA 0.167 52.008 52.037 -0.328 0.000 0.686 20 A CB 1.346 20.160 19.000 -0.309 0.000 1.285 20 A HN 2.363 nan 8.150 nan 0.000 0.403 21 T N -1.887 112.494 114.554 -0.289 0.000 2.865 21 T HA 0.635 4.988 4.350 0.006 0.000 0.294 21 T C 0.655 175.268 174.700 -0.145 0.000 1.119 21 T CA 0.057 62.011 62.100 -0.242 0.000 1.007 21 T CB 1.472 70.261 68.868 -0.131 0.000 1.225 21 T HN 1.587 nan 8.240 nan 0.000 0.515 22 G N -0.045 108.692 108.800 -0.106 0.000 3.332 22 G HA2 0.434 4.397 3.960 0.006 0.000 0.242 22 G HA3 0.434 4.397 3.960 0.006 0.000 0.242 22 G C 0.254 175.150 174.900 -0.008 0.000 1.276 22 G CA 0.057 45.132 45.100 -0.042 0.000 0.988 22 G HN 0.813 nan 8.290 nan 0.000 0.517 23 S N -1.410 114.288 115.700 -0.004 0.000 2.911 23 S HA 0.709 5.183 4.470 0.006 0.000 0.319 23 S C -0.437 174.220 174.600 0.095 0.000 1.154 23 S CA -0.757 57.464 58.200 0.034 0.000 0.857 23 S CB 0.623 63.812 63.200 -0.020 0.000 1.279 23 S HN 0.060 nan 8.310 nan 0.000 0.593 24 L N 1.204 122.511 121.223 0.139 0.000 2.399 24 L HA 0.418 4.762 4.340 0.006 0.000 0.266 24 L C 0.285 177.306 176.870 0.252 0.000 1.114 24 L CA -0.713 54.246 54.840 0.198 0.000 0.804 24 L CB 0.795 42.967 42.059 0.187 0.000 1.146 24 L HN 0.986 nan 8.230 nan 0.000 0.451 25 C N 0.619 120.040 119.300 0.201 0.000 4.356 25 C HA -0.162 4.302 4.460 0.006 0.000 0.296 25 C C 2.102 177.238 174.990 0.243 0.000 1.424 25 C CA 0.382 59.504 59.018 0.173 0.000 2.000 25 C CB -2.923 24.883 27.740 0.110 0.000 1.262 25 C HN 0.815 nan 8.230 nan 0.000 0.789 26 V N 1.607 121.643 119.914 0.202 0.000 2.317 26 V HA -0.184 3.939 4.120 0.006 0.000 0.251 26 V C 2.391 178.572 176.094 0.145 0.000 1.065 26 V CA 3.159 65.567 62.300 0.181 0.000 1.049 26 V CB -0.618 31.244 31.823 0.065 0.000 0.651 26 V HN 0.822 nan 8.190 nan 0.000 0.450 27 G N -0.912 107.940 108.800 0.086 0.000 2.442 27 G HA2 -0.175 3.788 3.960 0.006 0.000 0.219 27 G HA3 -0.175 3.788 3.960 0.006 0.000 0.219 27 G C 1.561 176.479 174.900 0.030 0.000 1.141 27 G CA 0.859 45.992 45.100 0.056 0.000 0.763 27 G HN 0.723 nan 8.290 nan 0.000 0.554 28 G N -0.332 108.454 108.800 -0.024 0.000 2.408 28 G HA2 -0.131 3.832 3.960 0.006 0.000 0.217 28 G HA3 -0.131 3.832 3.960 0.006 0.000 0.217 28 G C 1.586 176.376 174.900 -0.183 0.000 1.150 28 G CA 0.622 45.627 45.100 -0.158 0.000 0.776 28 G HN 0.516 nan 8.290 nan 0.000 0.542 29 W N -0.363 120.931 121.300 -0.010 0.000 2.441 29 W HA 0.141 4.805 4.660 0.006 0.000 0.302 29 W C 2.557 179.074 176.519 -0.004 0.000 1.191 29 W CA 0.491 57.825 57.345 -0.017 0.000 1.327 29 W CB -0.008 29.442 29.460 -0.017 0.000 1.128 29 W HN 0.004 nan 8.180 nan 0.000 0.522 30 V N -0.414 119.645 119.914 0.241 0.000 2.788 30 V HA 0.121 4.245 4.120 0.006 0.000 0.241 30 V C 0.578 176.747 176.094 0.125 0.000 1.083 30 V CA 0.523 62.928 62.300 0.176 0.000 1.103 30 V CB -0.330 31.577 31.823 0.140 0.000 0.800 30 V HN -0.153 nan 8.190 nan 0.000 0.476 31 L N 1.530 122.811 121.223 0.097 0.000 2.282 31 L HA 0.546 4.890 4.340 0.006 0.000 0.288 31 L C -0.124 176.786 176.870 0.067 0.000 1.033 31 L CA 0.049 54.937 54.840 0.080 0.000 0.807 31 L CB 1.164 43.266 42.059 0.070 0.000 1.209 31 L HN 0.204 nan 8.230 nan 0.000 0.423 32 R N 1.746 122.288 120.500 0.071 0.000 2.808 32 R HA 0.877 5.220 4.340 0.006 0.000 0.272 32 R C -0.696 175.641 176.300 0.062 0.000 0.995 32 R CA -0.940 55.196 56.100 0.060 0.000 0.917 32 R CB 2.469 32.805 30.300 0.059 0.000 1.217 32 R HN 0.733 nan 8.270 nan 0.000 0.471 33 G N 0.338 109.171 108.800 0.055 0.000 2.632 33 G HA2 0.412 4.375 3.960 0.006 0.000 0.292 33 G HA3 0.412 4.375 3.960 0.006 0.000 0.292 33 G C -2.127 172.799 174.900 0.043 0.000 1.465 33 G CA -0.235 44.898 45.100 0.054 0.000 0.824 33 G HN 0.430 nan 8.290 nan 0.000 0.509 34 D N 0.473 120.893 120.400 0.033 0.000 2.931 34 D HA 0.179 4.822 4.640 0.006 0.000 0.215 34 D C 1.101 177.406 176.300 0.009 0.000 1.297 34 D CA -0.617 53.395 54.000 0.021 0.000 0.892 34 D CB 2.254 43.062 40.800 0.013 0.000 1.642 34 D HN 0.207 nan 8.370 nan 0.000 0.560 35 L N 2.738 123.963 121.223 0.003 0.000 2.450 35 L HA -0.134 4.210 4.340 0.006 0.000 0.224 35 L C 1.566 178.418 176.870 -0.030 0.000 1.149 35 L CA 0.832 55.662 54.840 -0.017 0.000 0.816 35 L CB -0.368 41.673 42.059 -0.030 0.000 0.932 35 L HN 0.344 nan 8.230 nan 0.000 0.449 36 N N -0.856 117.830 118.700 -0.023 0.000 2.268 36 N HA 0.105 4.848 4.740 0.006 0.000 0.204 36 N C 0.538 176.030 175.510 -0.029 0.000 1.124 36 N CA 0.694 53.727 53.050 -0.028 0.000 0.838 36 N CB 0.654 39.127 38.487 -0.023 0.000 0.994 36 N HN 0.152 nan 8.380 nan 0.000 0.489 37 A N -1.360 121.444 122.820 -0.026 0.000 1.621 37 A HA 0.713 5.036 4.320 0.006 0.000 0.212 37 A C 0.800 178.364 177.584 -0.034 0.000 1.760 37 A CA 0.413 52.435 52.037 -0.025 0.000 1.251 37 A CB 0.194 19.189 19.000 -0.009 0.000 1.168 37 A HN 0.675 nan 8.150 nan 0.000 0.463 41 A N 1.144 124.029 122.820 0.108 0.000 2.340 41 A HA 0.841 5.164 4.320 0.006 0.000 0.297 41 A C -0.279 177.404 177.584 0.165 0.000 1.195 41 A CA -0.414 51.696 52.037 0.122 0.000 0.769 41 A CB 1.325 20.388 19.000 0.105 0.000 1.163 41 A HN 1.426 nan 8.150 nan 0.000 0.472 42 S N 2.633 118.444 115.700 0.185 0.000 2.456 42 S HA 0.660 5.134 4.470 0.006 0.000 0.316 42 S C -0.183 174.529 174.600 0.186 0.000 1.089 42 S CA -0.294 58.053 58.200 0.244 0.000 1.101 42 S CB 0.320 63.688 63.200 0.280 0.000 0.995 42 S HN 0.917 nan 8.310 nan 0.000 0.468 43 Q N 3.814 123.714 119.800 0.167 0.000 2.870 43 Q HA 0.802 5.146 4.340 0.006 0.000 0.366 43 Q C 0.158 176.185 176.000 0.044 0.000 0.738 43 Q CA -0.787 55.062 55.803 0.077 0.000 0.870 43 Q CB 0.484 29.264 28.738 0.070 0.000 1.237 43 Q HN 1.236 nan 8.270 nan 0.000 0.497 44 G N -0.348 108.453 108.800 0.002 0.000 2.549 44 G HA2 0.085 4.049 3.960 0.006 0.000 0.404 44 G HA3 0.085 4.049 3.960 0.006 0.000 0.404 44 G C 0.432 175.299 174.900 -0.054 0.000 1.292 44 G CA 0.257 45.356 45.100 -0.002 0.000 0.935 44 G HN 1.164 nan 8.290 nan 0.000 0.512 45 A N -0.652 122.157 122.820 -0.017 0.000 1.898 45 A HA 0.522 4.846 4.320 0.006 0.000 0.216 45 A C 1.833 179.383 177.584 -0.057 0.000 1.181 45 A CA 2.749 54.778 52.037 -0.012 0.000 0.620 45 A CB -0.388 18.660 19.000 0.080 0.000 0.819 45 A HN 2.551 nan 8.150 nan 0.000 0.442 46 A N 0.412 123.203 122.820 -0.049 0.000 2.893 46 A HA 0.588 4.911 4.320 0.006 0.000 0.333 46 A C -2.859 174.617 177.584 -0.180 0.000 1.152 46 A CA -1.481 50.482 52.037 -0.123 0.000 0.782 46 A CB 0.392 19.340 19.000 -0.087 0.000 1.108 46 A HN 0.234 nan 8.150 nan 0.000 0.469 47 P HA 0.118 nan 4.420 nan 0.000 0.271 47 P C -0.021 177.193 177.300 -0.144 0.000 1.216 47 P CA 0.278 63.270 63.100 -0.180 0.000 0.776 47 P CB 1.427 33.026 31.700 -0.168 0.000 0.881 48 S N 1.221 116.792 115.700 -0.216 0.000 2.448 48 S HA 0.235 4.708 4.470 0.006 0.000 0.320 48 S C 1.512 176.124 174.600 0.020 0.000 1.071 48 S CA -0.235 57.871 58.200 -0.155 0.000 1.113 48 S CB -0.117 62.725 63.200 -0.597 0.000 0.972 48 S HN 0.532 nan 8.310 nan 0.000 0.465 49 T N 3.456 117.985 114.554 -0.042 0.000 2.759 49 T HA -0.129 4.224 4.350 0.006 0.000 0.269 49 T C 1.361 175.966 174.700 -0.158 0.000 1.042 49 T CA 1.274 63.285 62.100 -0.148 0.000 1.140 49 T CB -0.703 67.951 68.868 -0.356 0.000 0.864 49 T HN 0.600 nan 8.240 nan 0.000 0.455 50 F N 0.325 120.358 119.950 0.137 0.000 2.095 50 F HA 0.053 4.584 4.527 0.007 0.000 0.298 50 F C 2.300 178.291 175.800 0.317 0.000 1.104 50 F CA 0.476 58.590 58.000 0.190 0.000 1.232 50 F CB -1.111 37.993 39.000 0.173 0.000 0.987 50 F HN 0.142 nan 8.300 nan 0.000 0.475 51 W N 0.952 122.400 121.300 0.247 0.000 2.321 51 W HA -0.077 4.587 4.660 0.006 0.000 0.306 51 W C 2.657 179.254 176.519 0.131 0.000 1.217 51 W CA 1.374 58.819 57.345 0.167 0.000 1.257 51 W CB -1.553 27.990 29.460 0.139 0.000 1.145 51 W HN 0.061 nan 8.180 nan 0.000 0.509 52 G N -0.377 108.634 108.800 0.352 0.000 2.422 52 G HA2 -0.227 3.736 3.960 0.006 0.000 0.218 52 G HA3 -0.227 3.736 3.960 0.006 0.000 0.218 52 G C 1.384 176.380 174.900 0.160 0.000 1.146 52 G CA 1.094 46.325 45.100 0.217 0.000 0.769 52 G HN 0.333 nan 8.290 nan 0.000 0.547 53 E N 0.290 120.582 120.200 0.153 0.000 2.051 53 E HA -0.035 4.319 4.350 0.006 0.000 0.189 53 E C 2.433 179.118 176.600 0.141 0.000 0.979 53 E CA 0.747 57.218 56.400 0.119 0.000 0.803 53 E CB -0.069 29.691 29.700 0.099 0.000 0.761 53 E HN 0.504 nan 8.360 nan 0.000 0.451 54 E N 0.701 121.024 120.200 0.204 0.000 2.110 54 E HA -0.157 4.197 4.350 0.006 0.000 0.193 54 E C 2.214 178.966 176.600 0.253 0.000 0.988 54 E CA 0.763 57.292 56.400 0.215 0.000 0.804 54 E CB -0.051 29.821 29.700 0.286 0.000 0.745 54 E HN 0.030 nan 8.360 nan 0.000 0.458 55 V N 1.371 121.410 119.914 0.207 0.000 2.490 55 V HA -0.236 3.887 4.120 0.006 0.000 0.250 55 V C 2.033 178.205 176.094 0.129 0.000 1.061 55 V CA 1.426 63.821 62.300 0.159 0.000 1.064 55 V CB -0.208 31.653 31.823 0.062 0.000 0.670 55 V HN 0.257 nan 8.190 nan 0.000 0.461 56 L N -0.599 120.682 121.223 0.096 0.000 2.046 56 L HA -0.197 4.147 4.340 0.006 0.000 0.208 56 L C 2.607 179.495 176.870 0.031 0.000 1.077 56 L CA 1.873 56.745 54.840 0.054 0.000 0.747 56 L CB -0.655 41.432 42.059 0.047 0.000 0.896 56 L HN 0.368 nan 8.230 nan 0.000 0.432 57 Q N -0.445 119.366 119.800 0.018 0.000 2.084 57 Q HA -0.219 4.125 4.340 0.006 0.000 0.202 57 Q C 2.197 178.126 176.000 -0.118 0.000 0.978 57 Q CA 1.697 57.461 55.803 -0.065 0.000 0.844 57 Q CB -0.163 28.508 28.738 -0.112 0.000 0.898 57 Q HN 0.482 nan 8.270 nan 0.000 0.426 58 H N -0.452 118.601 119.070 -0.029 0.000 2.387 58 H HA -0.085 4.475 4.556 0.006 0.000 0.299 58 H C 2.049 177.346 175.328 -0.052 0.000 1.090 58 H CA 1.556 57.569 56.048 -0.059 0.000 1.332 58 H CB -0.010 29.711 29.762 -0.069 0.000 1.386 58 H HN 0.282 nan 8.280 nan 0.000 0.516 59 L N 0.361 121.626 121.223 0.069 0.000 2.046 59 L HA -0.185 4.159 4.340 0.006 0.000 0.208 59 L C 2.830 179.691 176.870 -0.015 0.000 1.077 59 L CA 1.099 55.944 54.840 0.009 0.000 0.747 59 L CB -0.315 41.739 42.059 -0.009 0.000 0.896 59 L HN 0.165 nan 8.230 nan 0.000 0.432 60 R N -0.074 120.414 120.500 -0.021 0.000 2.105 60 R HA -0.152 4.191 4.340 0.006 0.000 0.239 60 R C 1.121 177.399 176.300 -0.037 0.000 1.135 60 R CA 1.331 57.412 56.100 -0.032 0.000 0.967 60 R CB -0.302 29.976 30.300 -0.036 0.000 0.861 60 R HN 0.352 nan 8.270 nan 0.000 0.442 61 D N -0.936 119.436 120.400 -0.045 0.000 2.319 61 D HA 0.090 4.733 4.640 0.006 0.000 0.230 61 D C 0.775 177.058 176.300 -0.028 0.000 1.094 61 D CA 0.661 54.632 54.000 -0.049 0.000 0.856 61 D CB 0.680 41.428 40.800 -0.087 0.000 0.915 61 D HN 0.452 nan 8.370 nan 0.000 0.517 62 G N 0.319 109.108 108.800 -0.018 0.000 2.130 62 G HA2 -0.241 3.722 3.960 0.006 0.000 0.216 62 G HA3 -0.241 3.722 3.960 0.006 0.000 0.216 62 G C 0.287 175.192 174.900 0.008 0.000 0.999 62 G CA -0.092 45.002 45.100 -0.009 0.000 0.686 62 G HN 0.253 nan 8.290 nan 0.000 0.515 63 S N -0.298 115.414 115.700 0.020 0.000 2.537 63 S HA 0.470 4.943 4.470 0.006 0.000 0.275 63 S C 0.249 174.875 174.600 0.043 0.000 1.272 63 S CA -0.418 57.807 58.200 0.041 0.000 1.050 63 S CB 0.975 64.206 63.200 0.052 0.000 0.961 63 S HN 0.588 nan 8.310 nan 0.000 0.496 64 H N 3.646 122.705 119.070 -0.018 0.000 2.897 64 H HA 0.112 4.671 4.556 0.006 0.000 0.347 64 H C -1.782 173.531 175.328 -0.026 0.000 1.068 64 H CA -0.876 55.158 56.048 -0.023 0.000 1.426 64 H CB 0.607 30.356 29.762 -0.022 0.000 1.410 64 H HN 0.298 nan 8.280 nan 0.000 0.597 65 P HA -0.257 nan 4.420 nan 0.000 0.216 65 P C 1.165 178.496 177.300 0.053 0.000 1.154 65 P CA 1.992 65.007 63.100 -0.142 0.000 0.865 65 P CB 0.143 31.695 31.700 -0.247 0.000 0.789 66 E N -0.493 119.899 120.200 0.320 0.000 2.051 66 E HA -0.223 4.131 4.350 0.006 0.000 0.192 66 E C 1.422 178.068 176.600 0.076 0.000 0.991 66 E CA 1.395 57.907 56.400 0.186 0.000 0.799 66 E CB -0.372 29.428 29.700 0.167 0.000 0.748 66 E HN 0.166 nan 8.360 nan 0.000 0.449 67 D N 0.322 120.777 120.400 0.092 0.000 2.117 67 D HA -0.119 4.524 4.640 0.006 0.000 0.198 67 D C 1.874 178.142 176.300 -0.052 0.000 0.982 67 D CA 1.243 55.252 54.000 0.015 0.000 0.828 67 D CB -0.357 40.462 40.800 0.031 0.000 0.967 67 D HN 0.303 nan 8.370 nan 0.000 0.464 68 A N 0.896 123.686 122.820 -0.050 0.000 1.883 68 A HA -0.172 4.152 4.320 0.006 0.000 0.217 68 A C 2.574 180.036 177.584 -0.203 0.000 1.186 68 A CA 1.530 53.487 52.037 -0.134 0.000 0.624 68 A CB -0.872 18.114 19.000 -0.024 0.000 0.822 68 A HN 0.149 nan 8.150 nan 0.000 0.444 69 V N 0.860 120.694 119.914 -0.134 0.000 2.343 69 V HA -0.253 3.870 4.120 0.006 0.000 0.247 69 V C 2.299 178.223 176.094 -0.284 0.000 1.051 69 V CA 2.172 64.358 62.300 -0.189 0.000 1.036 69 V CB -1.029 30.747 31.823 -0.079 0.000 0.654 69 V HN 0.554 nan 8.190 nan 0.000 0.451 70 N N -0.300 118.289 118.700 -0.186 0.000 2.120 70 N HA -0.183 4.560 4.740 0.006 0.000 0.188 70 N C 1.825 177.179 175.510 -0.259 0.000 1.024 70 N CA 1.745 54.672 53.050 -0.205 0.000 0.852 70 N CB -0.546 37.883 38.487 -0.097 0.000 1.003 70 N HN 0.694 nan 8.380 nan 0.000 0.424 71 H N 0.230 119.101 119.070 -0.330 0.000 2.387 71 H HA 0.050 4.610 4.556 0.006 0.000 0.299 71 H C 1.820 176.913 175.328 -0.392 0.000 1.090 71 H CA 1.289 57.123 56.048 -0.357 0.000 1.332 71 H CB 0.076 29.553 29.762 -0.476 0.000 1.386 71 H HN -0.080 nan 8.280 nan 0.000 0.516 72 V N -0.014 119.667 119.914 -0.389 0.000 2.307 72 V HA -0.239 3.885 4.120 0.006 0.000 0.245 72 V C 2.657 178.369 176.094 -0.637 0.000 1.045 72 V CA 2.119 64.165 62.300 -0.423 0.000 1.024 72 V CB -0.714 30.837 31.823 -0.453 0.000 0.651 72 V HN 0.790 nan 8.190 nan 0.000 0.449 73 T N -3.190 110.853 114.554 -0.853 0.000 2.896 73 T HA -0.114 4.239 4.350 0.006 0.000 0.263 73 T C 1.961 176.352 174.700 -0.515 0.000 1.050 73 T CA 1.483 62.973 62.100 -1.015 0.000 1.140 73 T CB -0.343 67.612 68.868 -1.520 0.000 0.877 73 T HN 0.339 nan 8.240 nan 0.000 0.457 74 S N 1.547 116.990 115.700 -0.429 0.000 2.419 74 S HA -0.050 4.424 4.470 0.006 0.000 0.233 74 S C 1.986 176.471 174.600 -0.192 0.000 1.016 74 S CA 0.743 58.781 58.200 -0.270 0.000 0.974 74 S CB -0.312 62.742 63.200 -0.245 0.000 0.786 74 S HN 0.467 nan 8.310 nan 0.000 0.492 75 Q N 0.942 120.612 119.800 -0.217 0.000 2.444 75 Q HA 0.179 4.522 4.340 0.006 0.000 0.206 75 Q C -0.226 175.763 176.000 -0.018 0.000 0.948 75 Q CA 0.351 56.074 55.803 -0.132 0.000 0.946 75 Q CB -0.214 28.421 28.738 -0.172 0.000 1.027 75 Q HN 0.353 nan 8.270 nan 0.000 0.513 76 D N -0.097 120.327 120.400 0.041 0.000 2.414 76 D HA 0.083 4.727 4.640 0.006 0.000 0.232 76 D C 0.818 177.193 176.300 0.125 0.000 1.070 76 D CA -0.223 53.871 54.000 0.156 0.000 0.839 76 D CB 1.227 42.291 40.800 0.440 0.000 1.079 76 D HN -0.038 nan 8.370 nan 0.000 0.521 77 S N 1.737 117.486 115.700 0.081 0.000 2.469 77 S HA -0.040 4.434 4.470 0.006 0.000 0.238 77 S C 1.672 176.342 174.600 0.117 0.000 0.998 77 S CA 0.680 58.927 58.200 0.077 0.000 0.957 77 S CB -0.001 63.225 63.200 0.044 0.000 0.764 77 S HN 0.444 nan 8.310 nan 0.000 0.514 78 G N 1.960 110.836 108.800 0.125 0.000 3.284 78 G HA2 0.127 4.091 3.960 0.006 0.000 0.236 78 G HA3 0.127 4.091 3.960 0.006 0.000 0.236 78 G C 1.314 176.368 174.900 0.257 0.000 1.158 78 G CA -0.095 45.096 45.100 0.152 0.000 0.774 78 G HN 0.669 nan 8.290 nan 0.000 0.545 79 R N 0.084 120.772 120.500 0.314 0.000 2.139 79 R HA -0.015 4.329 4.340 0.006 0.000 0.243 79 R C 2.329 178.965 176.300 0.559 0.000 1.145 79 R CA 1.501 57.900 56.100 0.499 0.000 0.976 79 R CB -0.563 29.920 30.300 0.306 0.000 0.866 79 R HN 0.116 nan 8.270 nan 0.000 0.449 80 A N 0.681 123.735 122.820 0.389 0.000 2.070 80 A HA -0.128 4.196 4.320 0.006 0.000 0.220 80 A C 1.012 178.594 177.584 -0.003 0.000 1.159 80 A CA 0.830 52.984 52.037 0.195 0.000 0.656 80 A CB -0.565 18.453 19.000 0.030 0.000 0.800 80 A HN 0.549 nan 8.150 nan 0.000 0.453 81 Y N 0.014 120.384 120.300 0.117 0.000 2.470 81 Y HA 0.219 4.773 4.550 0.006 0.000 0.284 81 Y C 0.932 176.833 175.900 0.003 0.000 1.188 81 Y CA -0.053 58.066 58.100 0.032 0.000 1.269 81 Y CB 0.088 38.538 38.460 -0.017 0.000 1.094 81 Y HN 0.391 nan 8.280 nan 0.000 0.518 82 R N -0.663 119.952 120.500 0.193 0.000 2.810 82 R HA 0.588 4.931 4.340 0.006 0.000 0.266 82 R C -1.522 175.031 176.300 0.422 0.000 1.061 82 R CA -1.205 54.977 56.100 0.137 0.000 0.943 82 R CB 1.690 31.819 30.300 -0.286 0.000 1.237 82 R HN -0.017 nan 8.270 nan 0.000 0.459 83 Q N 0.945 121.015 119.800 0.451 0.000 2.309 83 Q HA 0.558 4.901 4.340 0.006 0.000 0.273 83 Q C -2.130 174.168 176.000 0.497 0.000 1.040 83 Q CA -0.950 55.112 55.803 0.432 0.000 0.834 83 Q CB 2.430 31.277 28.738 0.182 0.000 1.345 83 Q HN 0.505 nan 8.270 nan 0.000 0.414 84 L N 2.514 124.008 121.223 0.451 0.000 2.455 84 L HA 0.960 5.303 4.340 0.006 0.000 0.264 84 L C -2.012 174.973 176.870 0.192 0.000 0.968 84 L CA -0.136 54.905 54.840 0.336 0.000 0.827 84 L CB 2.253 44.468 42.059 0.261 0.000 1.317 84 L HN 0.726 nan 8.230 nan 0.000 0.407 85 A N 3.335 126.240 122.820 0.142 0.000 2.414 85 A HA 1.055 5.379 4.320 0.006 0.000 0.306 85 A C -1.142 176.477 177.584 0.059 0.000 1.054 85 A CA 0.153 52.240 52.037 0.084 0.000 0.724 85 A CB 1.711 20.755 19.000 0.074 0.000 1.267 85 A HN 1.402 nan 8.150 nan 0.000 0.418 89 L N -0.608 120.507 121.223 -0.181 0.000 2.465 89 L HA 0.159 4.503 4.340 0.006 0.000 0.224 89 L C 1.460 178.040 176.870 -0.484 0.000 1.145 89 L CA 0.651 55.337 54.840 -0.257 0.000 0.834 89 L CB -0.308 41.648 42.059 -0.172 0.000 0.944 89 L HN 0.308 nan 8.230 nan 0.000 0.451 90 L N -0.932 120.072 121.223 -0.366 0.000 2.769 90 L HA 0.302 4.646 4.340 0.006 0.000 0.240 90 L C 1.306 178.045 176.870 -0.218 0.000 1.163 90 L CA 0.280 54.906 54.840 -0.355 0.000 0.962 90 L CB 0.392 42.359 42.059 -0.154 0.000 1.258 90 L HN 0.321 nan 8.230 nan 0.000 0.513 91 G N -0.447 108.222 108.800 -0.219 0.000 2.176 91 G HA2 -0.257 3.707 3.960 0.006 0.000 0.253 91 G HA3 -0.257 3.707 3.960 0.006 0.000 0.253 91 G C 0.182 175.023 174.900 -0.097 0.000 0.979 91 G CA -0.332 44.730 45.100 -0.063 0.000 0.641 91 G HN 0.376 nan 8.290 nan 0.000 0.530 92 N N 1.219 119.842 118.700 -0.127 0.000 2.492 92 N HA 0.537 5.281 4.740 0.006 0.000 0.262 92 N C 0.257 175.660 175.510 -0.178 0.000 1.202 92 N CA 1.182 54.142 53.050 -0.149 0.000 0.926 92 N CB 1.465 39.820 38.487 -0.221 0.000 1.078 92 N HN 1.041 nan 8.380 nan 0.000 0.454 93 A N 0.409 123.145 122.820 -0.139 0.000 2.587 93 A HA 0.861 5.185 4.320 0.006 0.000 0.293 93 A C -1.405 176.149 177.584 -0.050 0.000 1.087 93 A CA -0.577 51.390 52.037 -0.117 0.000 0.692 93 A CB 1.729 20.639 19.000 -0.149 0.000 1.291 93 A HN 0.720 nan 8.150 nan 0.000 0.407 94 A N -0.406 122.397 122.820 -0.027 0.000 2.606 94 A HA 1.001 5.325 4.320 0.006 0.000 0.293 94 A C -0.535 177.066 177.584 0.028 0.000 1.082 94 A CA 0.041 52.090 52.037 0.020 0.000 0.685 94 A CB 1.180 20.212 19.000 0.053 0.000 1.284 94 A HN 2.623 nan 8.150 nan 0.000 0.408 95 A N 0.121 122.971 122.820 0.051 0.000 2.515 95 A HA 0.857 5.181 4.320 0.006 0.000 0.296 95 A C -1.395 176.267 177.584 0.129 0.000 1.094 95 A CA -0.439 51.646 52.037 0.080 0.000 0.718 95 A CB 1.136 20.171 19.000 0.058 0.000 1.307 95 A HN 1.879 nan 8.150 nan 0.000 0.408 96 F N 0.937 120.886 119.950 -0.001 0.000 2.507 96 F HA 0.700 5.230 4.527 0.006 0.000 0.325 96 F C -0.430 175.406 175.800 0.059 0.000 1.116 96 F CA -0.064 57.937 58.000 0.000 0.000 0.930 96 F CB 2.336 41.297 39.000 -0.066 0.000 1.146 96 F HN 0.402 nan 8.300 nan 0.000 0.447 97 T N 5.092 119.150 114.554 -0.827 0.000 2.864 97 T HA 0.474 4.828 4.350 0.006 0.000 0.299 97 T C 0.193 174.371 174.700 -0.871 0.000 1.011 97 T CA -0.559 61.192 62.100 -0.582 0.000 0.975 97 T CB 0.987 69.699 68.868 -0.259 0.000 0.962 97 T HN 0.953 nan 8.240 nan 0.000 0.448 98 G N 1.356 109.813 108.800 -0.572 0.000 2.491 98 G HA2 0.275 4.239 3.960 0.006 0.000 0.238 98 G HA3 0.275 4.239 3.960 0.006 0.000 0.238 98 G C 1.166 175.948 174.900 -0.197 0.000 1.277 98 G CA -0.253 44.706 45.100 -0.235 0.000 0.851 98 G HN 0.755 nan 8.290 nan 0.000 0.573 99 S N 0.232 115.843 115.700 -0.147 0.000 2.481 99 S HA -0.027 4.447 4.470 0.006 0.000 0.231 99 S C 1.284 175.773 174.600 -0.184 0.000 0.996 99 S CA 0.950 59.064 58.200 -0.143 0.000 0.942 99 S CB 0.157 63.301 63.200 -0.094 0.000 0.768 99 S HN 0.550 nan 8.310 nan 0.000 0.520 100 E N 1.588 121.611 120.200 -0.295 0.000 2.474 100 E HA 0.240 4.594 4.350 0.006 0.000 0.195 100 E C -0.220 176.195 176.600 -0.309 0.000 1.039 100 E CA -0.168 55.963 56.400 -0.448 0.000 0.881 100 E CB -0.207 28.832 29.700 -1.102 0.000 0.970 100 E HN 0.569 nan 8.360 nan 0.000 0.486 101 N N 2.204 120.793 118.700 -0.185 0.000 2.381 101 N HA -0.015 4.728 4.740 0.006 0.000 0.241 101 N C 0.467 175.932 175.510 -0.075 0.000 1.279 101 N CA 0.288 53.283 53.050 -0.091 0.000 0.896 101 N CB 0.660 39.112 38.487 -0.058 0.000 1.118 101 N HN 0.016 nan 8.380 nan 0.000 0.438 102 Q N 1.168 120.942 119.800 -0.043 0.000 2.327 102 Q HA 0.117 4.460 4.340 0.006 0.000 0.254 102 Q C -0.395 175.589 176.000 -0.026 0.000 0.952 102 Q CA 0.018 55.802 55.803 -0.032 0.000 0.884 102 Q CB 0.696 29.423 28.738 -0.018 0.000 1.224 102 Q HN 0.398 nan 8.270 nan 0.000 0.422 103 D N 1.614 122.000 120.400 -0.025 0.000 2.362 103 D HA 0.176 4.819 4.640 0.006 0.000 0.242 103 D C 0.382 176.679 176.300 -0.004 0.000 1.132 103 D CA 0.027 54.017 54.000 -0.017 0.000 0.907 103 D CB 0.924 41.712 40.800 -0.019 0.000 1.195 103 D HN 0.341 nan 8.370 nan 0.000 0.429 104 I N 1.020 121.592 120.570 0.004 0.000 2.581 104 I HA 0.134 4.308 4.170 0.006 0.000 0.288 104 I C 0.685 176.805 176.117 0.004 0.000 1.047 104 I CA -0.109 61.191 61.300 0.000 0.000 1.374 104 I CB 0.583 38.585 38.000 0.004 0.000 1.423 104 I HN 0.196 nan 8.210 nan 0.000 0.549 105 K N 3.717 124.112 120.400 -0.008 0.000 2.469 105 K HA 0.833 5.157 4.320 0.006 0.000 0.254 105 K C -0.346 176.246 176.600 -0.014 0.000 0.939 105 K CA -0.896 55.385 56.287 -0.009 0.000 0.812 105 K CB 2.712 35.192 32.500 -0.032 0.000 1.301 105 K HN 0.705 nan 8.250 nan 0.000 0.433 106 G N 0.797 109.593 108.800 -0.006 0.000 3.432 106 G HA2 0.225 4.189 3.960 0.006 0.000 0.124 106 G HA3 0.225 4.189 3.960 0.006 0.000 0.124 106 G C -0.926 173.983 174.900 0.015 0.000 1.237 106 G CA 0.236 45.328 45.100 -0.013 0.000 1.347 106 G HN 0.973 nan 8.290 nan 0.000 0.654 107 S N -1.125 114.585 115.700 0.016 0.000 2.565 107 S HA 0.717 5.191 4.470 0.006 0.000 0.269 107 S C -1.741 172.888 174.600 0.049 0.000 1.153 107 S CA -0.588 57.635 58.200 0.039 0.000 0.835 107 S CB 2.209 65.430 63.200 0.034 0.000 1.122 107 S HN 1.053 nan 8.310 nan 0.000 0.462 108 V N 2.213 122.175 119.914 0.080 0.000 2.524 108 V HA 0.601 4.724 4.120 0.006 0.000 0.297 108 V C 0.274 176.458 176.094 0.151 0.000 1.035 108 V CA -0.285 62.082 62.300 0.111 0.000 0.867 108 V CB 1.541 33.441 31.823 0.129 0.000 1.004 108 V HN 1.191 nan 8.190 nan 0.000 0.426 109 T N 2.298 116.905 114.554 0.087 0.000 2.913 109 T HA 0.850 5.204 4.350 0.006 0.000 0.287 109 T C -0.514 174.258 174.700 0.120 0.000 1.008 109 T CA -0.298 61.797 62.100 -0.007 0.000 1.067 109 T CB 1.452 70.293 68.868 -0.044 0.000 0.996 109 T HN 0.691 nan 8.240 nan 0.000 0.513 110 F N -1.515 118.456 119.950 0.035 0.000 2.869 110 F HA 0.790 5.320 4.527 0.006 0.000 0.325 110 F C -0.208 175.636 175.800 0.073 0.000 1.184 110 F CA -2.021 56.013 58.000 0.056 0.000 0.951 110 F CB 0.664 39.706 39.000 0.070 0.000 1.421 110 F HN 0.768 nan 8.300 nan 0.000 0.501 111 A N 1.121 124.149 122.820 0.345 0.000 2.507 111 A HA 0.442 4.765 4.320 0.006 0.000 0.281 111 A C 0.731 178.482 177.584 0.279 0.000 1.154 111 A CA 0.813 52.998 52.037 0.247 0.000 0.828 111 A CB -1.442 17.706 19.000 0.247 0.000 1.069 111 A HN 1.538 nan 8.150 nan 0.000 0.522 112 S N 0.054 115.794 115.700 0.066 0.000 2.990 112 S HA -0.101 4.373 4.470 0.006 0.000 0.273 112 S C 0.686 175.216 174.600 -0.116 0.000 1.323 112 S CA 1.357 59.615 58.200 0.097 0.000 1.084 112 S CB -1.634 61.730 63.200 0.274 0.000 1.323 112 S HN 2.472 nan 8.310 nan 0.000 0.682 113 G N -0.252 108.117 108.800 -0.719 0.000 2.428 113 G HA2 0.638 4.602 3.960 0.006 0.000 0.305 113 G HA3 0.638 4.602 3.960 0.006 0.000 0.305 113 G C -2.060 172.018 174.900 -1.370 0.000 1.260 113 G CA -0.080 44.421 45.100 -0.999 0.000 0.853 113 G HN 0.816 nan 8.290 nan 0.000 0.480 114 I N -0.345 119.758 120.570 -0.779 0.000 2.710 114 I HA 0.657 4.831 4.170 0.006 0.000 0.290 114 I C -0.758 175.421 176.117 0.102 0.000 1.318 114 I CA -0.895 60.248 61.300 -0.263 0.000 1.045 114 I CB 1.845 39.753 38.000 -0.153 0.000 1.307 114 I HN 1.093 nan 8.210 nan 0.000 0.424 115 A N 4.898 127.861 122.820 0.239 0.000 2.337 115 A HA 0.918 5.242 4.320 0.006 0.000 0.329 115 A C -0.687 176.969 177.584 0.120 0.000 1.146 115 A CA -0.148 52.001 52.037 0.187 0.000 0.800 115 A CB 1.362 20.468 19.000 0.178 0.000 1.220 115 A HN 0.801 nan 8.150 nan 0.000 0.472 116 S N 0.459 116.228 115.700 0.115 0.000 2.579 116 S HA 0.946 5.420 4.470 0.006 0.000 0.272 116 S C -0.308 174.366 174.600 0.124 0.000 1.141 116 S CA -0.149 58.111 58.200 0.100 0.000 0.843 116 S CB 1.581 64.834 63.200 0.087 0.000 1.122 116 S HN 2.238 nan 8.310 nan 0.000 0.468 117 G N 0.570 109.432 108.800 0.103 0.000 2.506 117 G HA2 0.670 4.634 3.960 0.006 0.000 0.292 117 G HA3 0.670 4.634 3.960 0.006 0.000 0.292 117 G C -1.782 173.162 174.900 0.072 0.000 1.425 117 G CA -0.506 44.666 45.100 0.120 0.000 0.788 117 G HN 1.289 nan 8.290 nan 0.000 0.490 121 G N -0.917 107.909 108.800 0.043 0.000 2.551 121 G HA2 0.093 4.056 3.960 0.006 0.000 0.216 121 G HA3 0.093 4.056 3.960 0.006 0.000 0.216 121 G C 0.001 174.909 174.900 0.013 0.000 1.137 121 G CA 0.679 45.794 45.100 0.025 0.000 0.798 121 G HN 0.572 nan 8.290 nan 0.000 0.536 122 D N -2.231 118.174 120.400 0.010 0.000 2.663 122 D HA 0.123 4.767 4.640 0.006 0.000 0.233 122 D C 0.152 176.450 176.300 -0.003 0.000 1.240 122 D CA -0.700 53.300 54.000 -0.000 0.000 0.774 122 D CB 1.098 41.893 40.800 -0.007 0.000 1.443 122 D HN -0.256 nan 8.370 nan 0.000 0.441 123 N N -0.085 118.612 118.700 -0.005 0.000 2.137 123 N HA -0.168 4.576 4.740 0.006 0.000 0.190 123 N C 1.599 177.099 175.510 -0.016 0.000 1.017 123 N CA 1.620 54.666 53.050 -0.007 0.000 0.859 123 N CB -0.174 38.309 38.487 -0.006 0.000 1.002 123 N HN 0.438 nan 8.380 nan 0.000 0.428 124 S N -0.525 115.162 115.700 -0.022 0.000 2.507 124 S HA -0.021 4.452 4.470 0.006 0.000 0.235 124 S C 2.039 176.603 174.600 -0.059 0.000 0.988 124 S CA 0.455 58.634 58.200 -0.035 0.000 0.944 124 S CB -0.501 62.680 63.200 -0.032 0.000 0.762 124 S HN 0.036 nan 8.310 nan 0.000 0.526 125 V N 2.082 121.959 119.914 -0.062 0.000 2.295 125 V HA -0.150 3.974 4.120 0.006 0.000 0.246 125 V C 2.490 178.498 176.094 -0.143 0.000 1.049 125 V CA 1.920 64.150 62.300 -0.117 0.000 1.024 125 V CB -0.740 31.033 31.823 -0.084 0.000 0.648 125 V HN 0.511 nan 8.190 nan 0.000 0.447 126 L N 0.073 121.252 121.223 -0.074 0.000 2.109 126 L HA 0.020 4.363 4.340 0.006 0.000 0.207 126 L C 2.671 179.510 176.870 -0.051 0.000 1.086 126 L CA 1.430 56.239 54.840 -0.051 0.000 0.760 126 L CB -1.191 40.872 42.059 0.006 0.000 0.910 126 L HN 0.460 nan 8.230 nan 0.000 0.437 127 G N 0.264 109.039 108.800 -0.042 0.000 2.446 127 G HA2 -0.144 3.819 3.960 0.006 0.000 0.217 127 G HA3 -0.144 3.819 3.960 0.006 0.000 0.217 127 G C 0.989 175.848 174.900 -0.069 0.000 1.168 127 G CA 0.662 45.738 45.100 -0.040 0.000 0.771 127 G HN 0.439 nan 8.290 nan 0.000 0.551 131 E N 1.827 121.945 120.200 -0.136 0.000 2.070 131 E HA -0.181 4.172 4.350 0.006 0.000 0.197 131 E C 2.230 178.773 176.600 -0.095 0.000 1.004 131 E CA 1.673 58.015 56.400 -0.096 0.000 0.805 131 E CB -0.176 29.482 29.700 -0.070 0.000 0.744 131 E HN 0.490 nan 8.360 nan 0.000 0.451 132 A N 0.499 123.264 122.820 -0.092 0.000 1.902 132 A HA -0.185 4.139 4.320 0.006 0.000 0.217 132 A C 2.025 179.560 177.584 -0.081 0.000 1.181 132 A CA 1.432 53.420 52.037 -0.082 0.000 0.623 132 A CB -0.936 18.018 19.000 -0.077 0.000 0.818 132 A HN 0.518 nan 8.150 nan 0.000 0.443 133 F N 0.613 120.430 119.950 -0.222 0.000 2.102 133 F HA -0.148 4.383 4.527 0.007 0.000 0.298 133 F C 2.259 177.954 175.800 -0.175 0.000 1.105 133 F CA 2.082 59.950 58.000 -0.219 0.000 1.239 133 F CB -0.216 38.583 39.000 -0.336 0.000 0.991 133 F HN 0.028 nan 8.300 nan 0.000 0.474 134 V N 0.182 120.027 119.914 -0.114 0.000 2.427 134 V HA -0.221 3.903 4.120 0.006 0.000 0.248 134 V C 2.589 178.608 176.094 -0.125 0.000 1.051 134 V CA 1.617 63.861 62.300 -0.092 0.000 1.048 134 V CB -1.386 30.420 31.823 -0.029 0.000 0.666 134 V HN 0.461 nan 8.190 nan 0.000 0.456 135 A N -0.760 121.989 122.820 -0.120 0.000 2.067 135 A HA -0.015 4.309 4.320 0.006 0.000 0.217 135 A C 1.660 179.173 177.584 -0.118 0.000 1.156 135 A CA 0.953 52.932 52.037 -0.097 0.000 0.683 135 A CB -0.251 18.704 19.000 -0.076 0.000 0.808 135 A HN 0.438 nan 8.150 nan 0.000 0.455 136 S N 0.916 116.512 115.700 -0.174 0.000 2.531 136 S HA 0.216 4.690 4.470 0.006 0.000 0.279 136 S C 0.446 174.949 174.600 -0.162 0.000 1.305 136 S CA 0.120 58.218 58.200 -0.170 0.000 1.058 136 S CB 0.408 63.480 63.200 -0.214 0.000 0.899 136 S HN 0.496 nan 8.310 nan 0.000 0.493 137 D N 4.372 124.708 120.400 -0.108 0.000 2.388 137 D HA 0.159 4.802 4.640 0.006 0.000 0.221 137 D C 0.534 176.793 176.300 -0.069 0.000 1.133 137 D CA -0.145 53.805 54.000 -0.084 0.000 0.831 137 D CB -0.282 40.484 40.800 -0.057 0.000 0.962 137 D HN 0.409 nan 8.370 nan 0.000 0.502 138 L N 0.648 121.822 121.223 -0.083 0.000 2.482 138 L HA 0.275 4.618 4.340 0.006 0.000 0.242 138 L C 1.185 178.035 176.870 -0.033 0.000 1.210 138 L CA -0.758 54.050 54.840 -0.053 0.000 0.819 138 L CB 0.249 42.271 42.059 -0.063 0.000 1.203 138 L HN 0.014 nan 8.230 nan 0.000 0.495 139 T N -2.869 111.690 114.554 0.008 0.000 2.903 139 T HA -0.052 4.301 4.350 0.006 0.000 0.314 139 T C 0.924 175.675 174.700 0.084 0.000 1.078 139 T CA -0.230 61.908 62.100 0.063 0.000 1.114 139 T CB 0.350 69.280 68.868 0.102 0.000 0.987 139 T HN 0.434 nan 8.240 nan 0.000 0.548 140 F N 2.230 122.169 119.950 -0.019 0.000 2.063 140 F HA -0.163 4.366 4.527 0.004 0.000 0.298 140 F C 2.085 177.903 175.800 0.030 0.000 1.105 140 F CA 2.215 60.222 58.000 0.012 0.000 1.215 140 F CB -0.777 38.262 39.000 0.065 0.000 0.972 140 F HN 0.758 nan 8.300 nan 0.000 0.483 141 E N -0.088 120.076 120.200 -0.061 0.000 2.110 141 E HA -0.181 4.172 4.350 0.006 0.000 0.193 141 E C 2.267 178.627 176.600 -0.400 0.000 0.988 141 E CA 1.588 57.816 56.400 -0.287 0.000 0.804 141 E CB -0.295 29.308 29.700 -0.162 0.000 0.745 141 E HN 0.426 nan 8.360 nan 0.000 0.458 142 R N 0.183 120.507 120.500 -0.294 0.000 2.148 142 R HA 0.058 4.401 4.340 0.006 0.000 0.223 142 R C 2.210 178.399 176.300 -0.186 0.000 1.088 142 R CA 0.789 56.735 56.100 -0.257 0.000 0.985 142 R CB -0.066 30.154 30.300 -0.133 0.000 0.880 142 R HN 0.094 nan 8.270 nan 0.000 0.451 143 R N 0.476 120.865 120.500 -0.184 0.000 2.075 143 R HA -0.044 4.299 4.340 0.006 0.000 0.232 143 R C 2.230 178.534 176.300 0.007 0.000 1.126 143 R CA 1.043 57.016 56.100 -0.212 0.000 0.963 143 R CB -0.352 29.642 30.300 -0.511 0.000 0.858 143 R HN 0.169 nan 8.270 nan 0.000 0.435 144 L N 0.668 121.891 121.223 0.000 0.000 2.017 144 L HA -0.198 4.145 4.340 0.006 0.000 0.208 144 L C 2.392 179.239 176.870 -0.038 0.000 1.073 144 L CA 1.287 56.136 54.840 0.014 0.000 0.745 144 L CB -0.478 41.473 42.059 -0.179 0.000 0.894 144 L HN 0.183 nan 8.230 nan 0.000 0.432 145 L N -0.425 120.723 121.223 -0.126 0.000 2.046 145 L HA -0.218 4.126 4.340 0.006 0.000 0.208 145 L C 2.901 179.733 176.870 -0.064 0.000 1.077 145 L CA 1.208 55.982 54.840 -0.110 0.000 0.747 145 L CB -0.757 41.191 42.059 -0.184 0.000 0.896 145 L HN 0.255 nan 8.230 nan 0.000 0.432 146 A N 0.037 122.815 122.820 -0.070 0.000 1.908 146 A HA -0.229 4.095 4.320 0.006 0.000 0.218 146 A C 2.538 180.096 177.584 -0.044 0.000 1.181 146 A CA 1.897 53.898 52.037 -0.060 0.000 0.627 146 A CB -0.752 18.201 19.000 -0.078 0.000 0.818 146 A HN 0.426 nan 8.150 nan 0.000 0.445 147 A N -0.211 122.606 122.820 -0.004 0.000 1.877 147 A HA -0.073 4.250 4.320 0.006 0.000 0.216 147 A C 2.189 179.732 177.584 -0.067 0.000 1.186 147 A CA 1.548 53.575 52.037 -0.017 0.000 0.620 147 A CB -0.636 18.392 19.000 0.047 0.000 0.822 147 A HN 0.486 nan 8.150 nan 0.000 0.443 148 L N -0.413 120.808 121.223 -0.002 0.000 2.017 148 L HA -0.193 4.150 4.340 0.006 0.000 0.208 148 L C 2.505 179.378 176.870 0.004 0.000 1.073 148 L CA 0.954 55.840 54.840 0.077 0.000 0.745 148 L CB -0.578 41.566 42.059 0.142 0.000 0.894 148 L HN 0.324 nan 8.230 nan 0.000 0.432 149 I N 0.328 120.887 120.570 -0.018 0.000 2.208 149 I HA -0.274 3.900 4.170 0.006 0.000 0.245 149 I C 2.837 178.907 176.117 -0.078 0.000 1.097 149 I CA 1.713 62.994 61.300 -0.032 0.000 1.363 149 I CB -1.289 36.691 38.000 -0.034 0.000 1.051 149 I HN 0.204 nan 8.210 nan 0.000 0.413 150 A N 0.706 123.461 122.820 -0.109 0.000 1.933 150 A HA -0.097 4.227 4.320 0.006 0.000 0.218 150 A C 2.568 180.024 177.584 -0.214 0.000 1.175 150 A CA 1.857 53.814 52.037 -0.133 0.000 0.628 150 A CB -0.699 18.228 19.000 -0.122 0.000 0.814 150 A HN 0.420 nan 8.150 nan 0.000 0.444 151 A N -0.342 122.257 122.820 -0.370 0.000 1.902 151 A HA -0.180 4.143 4.320 0.006 0.000 0.217 151 A C 2.048 179.301 177.584 -0.551 0.000 1.181 151 A CA 1.783 53.401 52.037 -0.698 0.000 0.623 151 A CB -0.544 17.541 19.000 -1.525 0.000 0.818 151 A HN 0.671 nan 8.150 nan 0.000 0.443 152 E N -0.520 119.503 120.200 -0.294 0.000 2.051 152 E HA -0.132 4.221 4.350 0.006 0.000 0.192 152 E C 2.013 178.604 176.600 -0.014 0.000 0.991 152 E CA 1.086 57.502 56.400 0.026 0.000 0.799 152 E CB -0.428 29.350 29.700 0.130 0.000 0.748 152 E HN 0.504 nan 8.360 nan 0.000 0.449 153 G N 0.170 108.938 108.800 -0.053 0.000 2.471 153 G HA2 -0.158 3.806 3.960 0.006 0.000 0.219 153 G HA3 -0.158 3.806 3.960 0.006 0.000 0.219 153 G C 1.470 176.342 174.900 -0.046 0.000 1.125 153 G CA 0.623 45.699 45.100 -0.040 0.000 0.775 153 G HN 0.376 nan 8.290 nan 0.000 0.548 154 A N 0.228 123.003 122.820 -0.075 0.000 2.169 154 A HA 0.508 4.831 4.320 0.006 0.000 0.212 154 A C 1.627 179.188 177.584 -0.037 0.000 1.153 154 A CA 0.881 52.878 52.037 -0.066 0.000 0.756 154 A CB -0.229 18.711 19.000 -0.100 0.000 0.813 154 A HN 0.497 nan 8.150 nan 0.000 0.471 161 L N 0.283 121.511 121.223 0.008 0.000 2.331 161 L HA 0.579 4.922 4.340 0.006 0.000 0.275 161 L C 0.677 177.536 176.870 -0.018 0.000 1.022 161 L CA -0.857 53.969 54.840 -0.023 0.000 0.812 161 L CB 2.034 44.073 42.059 -0.034 0.000 1.257 161 L HN 0.485 nan 8.230 nan 0.000 0.435 162 L N 0.566 121.779 121.223 -0.017 0.000 2.749 162 L HA 0.226 4.569 4.340 0.006 0.000 0.242 162 L C 0.322 177.189 176.870 -0.005 0.000 1.103 162 L CA 0.171 55.005 54.840 -0.011 0.000 0.906 162 L CB 0.855 42.972 42.059 0.096 0.000 1.228 162 L HN 0.731 nan 8.230 nan 0.000 0.517 163 S N -0.442 115.259 115.700 0.001 0.000 2.564 163 S HA 0.876 5.350 4.470 0.006 0.000 0.274 163 S C -0.830 173.760 174.600 -0.016 0.000 1.124 163 S CA -0.385 57.826 58.200 0.019 0.000 0.869 163 S CB 2.986 66.230 63.200 0.074 0.000 1.105 163 S HN 0.053 nan 8.310 nan 0.000 0.472 164 A N 0.501 123.320 122.820 -0.002 0.000 2.572 164 A HA 1.043 5.367 4.320 0.006 0.000 0.295 164 A C -0.480 177.113 177.584 0.015 0.000 1.072 164 A CA -0.421 51.612 52.037 -0.008 0.000 0.691 164 A CB 1.092 20.084 19.000 -0.013 0.000 1.291 164 A HN 2.233 nan 8.150 nan 0.000 0.404 168 V N 5.758 125.765 119.914 0.155 0.000 2.686 168 V HA 0.654 4.777 4.120 0.006 0.000 0.306 168 V C -0.568 175.651 176.094 0.209 0.000 1.065 168 V CA -0.508 61.928 62.300 0.227 0.000 0.894 168 V CB 2.014 34.001 31.823 0.272 0.000 1.004 168 V HN 0.674 nan 8.190 nan 0.000 0.424 169 L N 4.496 125.853 121.223 0.222 0.000 2.381 169 L HA 0.742 5.086 4.340 0.006 0.000 0.268 169 L C -0.816 176.182 176.870 0.214 0.000 0.997 169 L CA -0.577 54.368 54.840 0.175 0.000 0.818 169 L CB 2.157 44.288 42.059 0.119 0.000 1.310 169 L HN 0.709 nan 8.230 nan 0.000 0.416 170 H N 3.518 122.629 119.070 0.068 0.000 3.085 170 H HA 0.227 4.789 4.556 0.009 0.000 0.356 170 H C -2.526 172.818 175.328 0.026 0.000 1.178 170 H CA -1.220 54.855 56.048 0.045 0.000 1.214 170 H CB 3.528 33.318 29.762 0.046 0.000 1.881 170 H HN 0.281 nan 8.280 nan 0.000 0.538 171 P HA -0.056 nan 4.420 nan 0.000 0.222 171 P C 0.272 177.578 177.300 0.010 0.000 1.147 171 P CA 0.926 63.928 63.100 -0.163 0.000 0.790 171 P CB 0.525 32.083 31.700 -0.236 0.000 0.780 172 D N -0.546 120.001 120.400 0.245 0.000 2.340 172 D HA 0.110 4.753 4.640 0.006 0.000 0.217 172 D C 0.667 177.052 176.300 0.141 0.000 1.081 172 D CA 0.312 54.438 54.000 0.210 0.000 0.842 172 D CB 0.385 41.337 40.800 0.253 0.000 0.934 172 D HN 0.278 nan 8.370 nan 0.000 0.511 173 R N 0.664 121.261 120.500 0.161 0.000 2.795 173 R HA 0.431 4.774 4.340 0.006 0.000 0.275 173 R C -2.620 173.707 176.300 0.045 0.000 0.981 173 R CA -1.683 54.461 56.100 0.072 0.000 0.917 173 R CB 2.147 32.502 30.300 0.091 0.000 1.202 173 R HN -0.125 nan 8.270 nan 0.000 0.469 174 P HA 0.170 nan 4.420 nan 0.000 0.274 174 P C -2.519 174.812 177.300 0.052 0.000 1.237 174 P CA -1.515 61.584 63.100 -0.001 0.000 0.793 174 P CB -0.186 31.477 31.700 -0.062 0.000 0.977 175 P HA 0.038 nan 4.420 nan 0.000 0.266 175 P C -0.572 176.796 177.300 0.113 0.000 1.195 175 P CA 0.291 63.446 63.100 0.092 0.000 0.768 175 P CB 0.200 31.948 31.700 0.080 0.000 0.838 176 V N 3.470 123.465 119.914 0.134 0.000 2.304 176 V HA 0.275 4.399 4.120 0.006 0.000 0.269 176 V C 0.474 176.651 176.094 0.137 0.000 1.036 176 V CA -0.009 62.383 62.300 0.153 0.000 0.840 176 V CB 0.807 32.737 31.823 0.179 0.000 1.036 176 V HN 0.560 nan 8.190 nan 0.000 0.466 177 T N 7.347 121.977 114.554 0.126 0.000 2.809 177 T HA 0.681 5.034 4.350 0.006 0.000 0.296 177 T C -0.912 173.845 174.700 0.095 0.000 1.015 177 T CA -0.330 61.830 62.100 0.101 0.000 0.954 177 T CB 0.234 69.152 68.868 0.084 0.000 0.950 177 T HN 0.415 nan 8.240 nan 0.000 0.450 178 L N 5.486 126.761 121.223 0.086 0.000 2.372 178 L HA 0.643 4.986 4.340 0.006 0.000 0.274 178 L C 0.112 177.016 176.870 0.057 0.000 0.988 178 L CA -0.845 54.039 54.840 0.075 0.000 0.833 178 L CB 1.911 44.029 42.059 0.098 0.000 1.236 178 L HN 0.480 nan 8.230 nan 0.000 0.410 179 R N 4.104 124.632 120.500 0.047 0.000 2.513 179 R HA 0.599 4.943 4.340 0.006 0.000 0.301 179 R C -1.086 175.239 176.300 0.042 0.000 0.968 179 R CA -0.799 55.327 56.100 0.042 0.000 0.872 179 R CB 2.620 32.943 30.300 0.039 0.000 1.177 179 R HN 0.407 nan 8.270 nan 0.000 0.444 180 I N 3.395 123.989 120.570 0.041 0.000 2.337 180 I HA 0.125 4.298 4.170 0.006 0.000 0.285 180 I C 0.140 176.299 176.117 0.069 0.000 1.041 180 I CA -0.243 61.086 61.300 0.049 0.000 1.199 180 I CB 1.208 39.221 38.000 0.021 0.000 1.370 180 I HN 0.584 nan 8.210 nan 0.000 0.470 181 D N 4.223 124.680 120.400 0.096 0.000 2.323 181 D HA -0.042 4.602 4.640 0.006 0.000 0.209 181 D C -0.156 176.269 176.300 0.208 0.000 0.973 181 D CA 1.241 55.315 54.000 0.123 0.000 0.874 181 D CB 0.347 41.207 40.800 0.100 0.000 0.930 181 D HN 0.504 nan 8.370 nan 0.000 0.521 182 Y N 0.061 120.398 120.300 0.063 0.000 2.436 182 Y HA 0.340 4.894 4.550 0.006 0.000 0.327 182 Y C -1.822 174.144 175.900 0.109 0.000 1.138 182 Y CA -0.903 57.237 58.100 0.066 0.000 1.042 182 Y CB 1.064 39.546 38.460 0.036 0.000 1.302 182 Y HN -0.135 nan 8.280 nan 0.000 0.439 183 H N 7.744 126.313 119.070 -0.835 0.000 2.947 183 H HA 0.345 4.905 4.556 0.006 0.000 0.354 183 H C -2.523 172.284 175.328 -0.868 0.000 1.085 183 H CA -2.109 53.494 56.048 -0.741 0.000 1.253 183 H CB 3.412 32.997 29.762 -0.295 0.000 1.757 183 H HN 0.496 nan 8.280 nan 0.000 0.523 184 P HA -0.081 nan 4.420 nan 0.000 0.220 184 P C 0.163 177.397 177.300 -0.110 0.000 1.148 184 P CA 1.599 64.463 63.100 -0.394 0.000 0.803 184 P CB 0.660 32.227 31.700 -0.222 0.000 0.782 185 D N -4.437 116.006 120.400 0.071 0.000 2.345 185 D HA 0.040 4.683 4.640 0.006 0.000 0.290 185 D C 0.393 176.762 176.300 0.115 0.000 1.107 185 D CA -0.224 53.838 54.000 0.103 0.000 0.836 185 D CB -0.619 40.227 40.800 0.076 0.000 1.406 185 D HN -0.139 nan 8.370 nan 0.000 0.532 186 N N 0.388 119.184 118.700 0.161 0.000 2.732 186 N HA 0.189 4.933 4.740 0.006 0.000 0.235 186 N C -2.236 173.028 175.510 -0.410 0.000 1.466 186 N CA -1.462 51.502 53.050 -0.143 0.000 0.751 186 N CB 1.425 39.829 38.487 -0.139 0.000 1.317 186 N HN -0.152 nan 8.380 nan 0.000 0.525 187 P HA -0.047 nan 4.420 nan 0.000 0.219 187 P C 1.526 178.736 177.300 -0.149 0.000 1.150 187 P CA 0.736 63.722 63.100 -0.190 0.000 0.814 187 P CB 0.802 32.461 31.700 -0.067 0.000 0.787 188 I N 0.022 120.534 120.570 -0.096 0.000 2.252 188 I HA -0.134 4.039 4.170 0.006 0.000 0.245 188 I C 2.737 178.806 176.117 -0.079 0.000 1.102 188 I CA 1.703 62.971 61.300 -0.053 0.000 1.385 188 I CB -1.348 36.652 38.000 -0.000 0.000 1.064 188 I HN -0.010 nan 8.210 nan 0.000 0.414 189 G N 0.663 109.392 108.800 -0.119 0.000 2.418 189 G HA2 -0.242 3.722 3.960 0.006 0.000 0.217 189 G HA3 -0.242 3.722 3.960 0.006 0.000 0.217 189 G C 1.862 176.685 174.900 -0.127 0.000 1.158 189 G CA 0.862 45.894 45.100 -0.114 0.000 0.771 189 G HN 0.492 nan 8.290 nan 0.000 0.545 190 A N 0.221 122.907 122.820 -0.223 0.000 1.930 190 A HA 0.120 4.443 4.320 0.006 0.000 0.217 190 A C 2.328 179.872 177.584 -0.067 0.000 1.175 190 A CA 1.547 53.481 52.037 -0.172 0.000 0.627 190 A CB -0.380 18.460 19.000 -0.267 0.000 0.815 190 A HN 0.394 nan 8.150 nan 0.000 0.443 191 L N 0.201 121.390 121.223 -0.057 0.000 2.017 191 L HA -0.169 4.175 4.340 0.006 0.000 0.208 191 L C 2.282 179.175 176.870 0.038 0.000 1.073 191 L CA 2.644 57.482 54.840 -0.003 0.000 0.745 191 L CB -0.643 41.411 42.059 -0.007 0.000 0.894 191 L HN 0.610 nan 8.230 nan 0.000 0.432 192 E N -1.216 118.995 120.200 0.017 0.000 2.077 192 E HA -0.275 4.078 4.350 0.006 0.000 0.193 192 E C 2.135 178.798 176.600 0.106 0.000 0.989 192 E CA 1.376 57.816 56.400 0.067 0.000 0.800 192 E CB -0.096 29.616 29.700 0.020 0.000 0.746 192 E HN 0.649 nan 8.360 nan 0.000 0.452 193 Q N 0.010 119.834 119.800 0.039 0.000 2.096 193 Q HA -0.195 4.149 4.340 0.006 0.000 0.204 193 Q C 2.380 178.392 176.000 0.020 0.000 0.982 193 Q CA 1.301 57.118 55.803 0.023 0.000 0.850 193 Q CB -0.144 28.592 28.738 -0.003 0.000 0.901 193 Q HN 0.281 nan 8.270 nan 0.000 0.422 194 L N -0.101 121.136 121.223 0.024 0.000 2.046 194 L HA -0.199 4.145 4.340 0.006 0.000 0.208 194 L C 2.177 179.055 176.870 0.012 0.000 1.077 194 L CA 1.765 56.605 54.840 0.000 0.000 0.747 194 L CB -0.844 41.221 42.059 0.010 0.000 0.896 194 L HN 0.221 nan 8.230 nan 0.000 0.432 195 Y N 0.358 120.641 120.300 -0.030 0.000 2.128 195 Y HA -0.320 4.236 4.550 0.011 0.000 0.284 195 Y C 2.532 178.428 175.900 -0.006 0.000 1.154 195 Y CA 2.316 60.409 58.100 -0.012 0.000 1.149 195 Y CB -0.374 38.083 38.460 -0.005 0.000 0.976 195 Y HN 0.394 nan 8.280 nan 0.000 0.505 196 Q N 0.185 119.917 119.800 -0.113 0.000 2.084 196 Q HA -0.205 4.139 4.340 0.006 0.000 0.202 196 Q C 2.219 178.111 176.000 -0.180 0.000 0.978 196 Q CA 2.015 57.710 55.803 -0.180 0.000 0.844 196 Q CB -0.180 28.549 28.738 -0.015 0.000 0.898 196 Q HN 0.477 nan 8.270 nan 0.000 0.426 197 K N 0.116 120.437 120.400 -0.132 0.000 2.148 197 K HA -0.064 4.260 4.320 0.006 0.000 0.204 197 K C 1.857 178.342 176.600 -0.193 0.000 1.050 197 K CA 1.095 57.302 56.287 -0.133 0.000 0.942 197 K CB -0.025 32.396 32.500 -0.131 0.000 0.724 197 K HN 0.122 nan 8.250 nan 0.000 0.446 198 A N 0.829 123.504 122.820 -0.241 0.000 2.208 198 A HA -0.039 4.285 4.320 0.006 0.000 0.209 198 A C 1.616 179.231 177.584 0.051 0.000 1.161 198 A CA 1.255 53.158 52.037 -0.222 0.000 0.782 198 A CB -0.162 18.744 19.000 -0.157 0.000 0.816 198 A HN 0.373 nan 8.150 nan 0.000 0.477 199 T N -3.275 111.199 114.554 -0.135 0.000 3.170 199 T HA 0.332 4.685 4.350 0.006 0.000 0.288 199 T C 0.287 174.933 174.700 -0.090 0.000 0.992 199 T CA 0.518 62.529 62.100 -0.148 0.000 0.909 199 T CB -0.432 68.174 68.868 -0.436 0.000 1.133 199 T HN 0.476 nan 8.240 nan 0.000 0.530 200 T N -2.433 112.102 114.554 -0.031 0.000 2.883 200 T HA 0.737 5.091 4.350 0.006 0.000 0.296 200 T C 0.751 175.470 174.700 0.032 0.000 1.117 200 T CA -0.102 61.989 62.100 -0.016 0.000 1.006 200 T CB 1.374 70.218 68.868 -0.040 0.000 1.191 200 T HN 1.127 nan 8.240 nan 0.000 0.508 201 G N 1.682 110.491 108.800 0.016 0.000 2.575 201 G HA2 -0.341 3.623 3.960 0.006 0.000 0.267 201 G HA3 -0.341 3.623 3.960 0.006 0.000 0.267 201 G C 0.513 175.434 174.900 0.036 0.000 1.264 201 G CA 1.194 46.306 45.100 0.021 0.000 0.935 201 G HN 1.222 nan 8.290 nan 0.000 0.568 202 D N -1.372 119.054 120.400 0.043 0.000 2.116 202 D HA -0.153 4.490 4.640 0.006 0.000 0.193 202 D C 2.096 178.437 176.300 0.068 0.000 0.998 202 D CA 2.616 56.649 54.000 0.055 0.000 0.836 202 D CB -0.220 40.638 40.800 0.095 0.000 0.951 202 D HN 0.560 nan 8.370 nan 0.000 0.449 203 Y N 0.521 120.813 120.300 -0.013 0.000 2.145 203 Y HA -0.134 4.417 4.550 0.001 0.000 0.286 203 Y C 2.244 178.157 175.900 0.021 0.000 1.145 203 Y CA 2.109 60.165 58.100 -0.074 0.000 1.148 203 Y CB -0.620 37.845 38.460 0.009 0.000 0.981 203 Y HN 0.063 nan 8.280 nan 0.000 0.507 204 A N -0.335 122.554 122.820 0.114 0.000 1.933 204 A HA -0.209 4.114 4.320 0.006 0.000 0.218 204 A C 1.893 179.428 177.584 -0.081 0.000 1.175 204 A CA 1.934 53.977 52.037 0.011 0.000 0.628 204 A CB -1.051 17.971 19.000 0.038 0.000 0.814 204 A HN 0.626 nan 8.150 nan 0.000 0.444 205 D N -1.660 118.715 120.400 -0.043 0.000 2.117 205 D HA -0.217 4.426 4.640 0.006 0.000 0.197 205 D C 1.633 177.887 176.300 -0.077 0.000 0.987 205 D CA 1.656 55.631 54.000 -0.042 0.000 0.829 205 D CB -0.299 40.505 40.800 0.006 0.000 0.961 205 D HN 0.626 nan 8.370 nan 0.000 0.460 206 W N 1.232 122.354 121.300 -0.297 0.000 2.355 206 W HA -0.038 4.621 4.660 -0.002 0.000 0.309 206 W C 2.150 178.461 176.519 -0.347 0.000 1.206 206 W CA 2.196 59.330 57.345 -0.351 0.000 1.284 206 W CB -0.639 28.452 29.460 -0.616 0.000 1.145 206 W HN 0.021 nan 8.180 nan 0.000 0.502 207 A N 1.362 123.773 122.820 -0.681 0.000 2.070 207 A HA -0.173 4.151 4.320 0.006 0.000 0.220 207 A C 1.930 179.162 177.584 -0.586 0.000 1.159 207 A CA 1.687 53.181 52.037 -0.906 0.000 0.656 207 A CB -0.908 17.770 19.000 -0.536 0.000 0.800 207 A HN 0.589 nan 8.150 nan 0.000 0.453 208 R N -0.619 119.647 120.500 -0.390 0.000 2.313 208 R HA 0.087 4.431 4.340 0.006 0.000 0.199 208 R C 0.863 177.002 176.300 -0.268 0.000 0.958 208 R CA 0.891 56.835 56.100 -0.260 0.000 1.047 208 R CB -0.219 29.987 30.300 -0.157 0.000 0.955 208 R HN 0.529 nan 8.270 nan 0.000 0.481 209 Q N 1.191 120.756 119.800 -0.391 0.000 2.188 209 Q HA 0.163 4.507 4.340 0.006 0.000 0.212 209 Q C -0.214 175.587 176.000 -0.332 0.000 0.846 209 Q CA -0.289 55.330 55.803 -0.308 0.000 0.989 209 Q CB 1.595 30.175 28.738 -0.264 0.000 1.114 209 Q HN 0.318 nan 8.270 nan 0.000 0.488 210 V N -3.254 116.421 119.914 -0.398 0.000 2.919 210 V HA 0.654 4.778 4.120 0.006 0.000 0.316 210 V C -2.805 173.176 176.094 -0.189 0.000 1.077 210 V CA -3.210 58.898 62.300 -0.321 0.000 0.977 210 V CB 1.447 32.989 31.823 -0.468 0.000 1.039 210 V HN -0.132 nan 8.190 nan 0.000 0.441 211 P HA 0.213 nan 4.420 nan 0.000 0.263 211 P C -0.416 176.843 177.300 -0.069 0.000 1.175 211 P CA 0.531 63.587 63.100 -0.075 0.000 0.761 211 P CB 0.470 32.142 31.700 -0.046 0.000 0.794 212 V N 1.210 121.095 119.914 -0.049 0.000 3.160 212 V HA 0.349 4.473 4.120 0.006 0.000 0.310 212 V C 0.993 177.076 176.094 -0.018 0.000 1.181 212 V CA -0.872 61.410 62.300 -0.029 0.000 1.047 212 V CB 1.421 33.232 31.823 -0.020 0.000 1.068 212 V HN 0.271 nan 8.190 nan 0.000 0.441 213 L N 2.324 123.540 121.223 -0.012 0.000 2.079 213 L HA -0.083 4.260 4.340 0.006 0.000 0.210 213 L C 2.442 179.300 176.870 -0.020 0.000 1.081 213 L CA 2.918 57.747 54.840 -0.018 0.000 0.752 213 L CB -0.344 41.700 42.059 -0.025 0.000 0.896 213 L HN 1.088 nan 8.230 nan 0.000 0.433 214 S N -2.553 113.137 115.700 -0.016 0.000 2.603 214 S HA 0.036 4.509 4.470 0.006 0.000 0.220 214 S C 0.526 175.118 174.600 -0.012 0.000 0.967 214 S CA 0.308 58.500 58.200 -0.014 0.000 0.920 214 S CB -0.149 63.047 63.200 -0.006 0.000 0.773 214 S HN 0.515 nan 8.310 nan 0.000 0.529 215 D N 0.459 120.849 120.400 -0.016 0.000 2.752 215 D HA 0.267 4.911 4.640 0.006 0.000 0.242 215 D C 0.245 176.530 176.300 -0.025 0.000 1.295 215 D CA -0.262 53.726 54.000 -0.020 0.000 0.846 215 D CB 0.454 41.239 40.800 -0.023 0.000 1.454 215 D HN 0.050 nan 8.370 nan 0.000 0.535 216 K N 0.145 120.534 120.400 -0.020 0.000 2.365 216 K HA 0.029 4.352 4.320 0.006 0.000 0.199 216 K C 0.682 177.270 176.600 -0.020 0.000 1.045 216 K CA 0.772 57.047 56.287 -0.019 0.000 0.962 216 K CB 0.578 33.070 32.500 -0.014 0.000 0.759 216 K HN 0.340 nan 8.250 nan 0.000 0.469 217 E N 0.703 120.892 120.200 -0.019 0.000 2.548 217 E HA 0.040 4.394 4.350 0.006 0.000 0.206 217 E C -0.260 176.327 176.600 -0.022 0.000 1.005 217 E CA -0.315 56.075 56.400 -0.016 0.000 0.951 217 E CB 0.555 30.249 29.700 -0.010 0.000 1.035 217 E HN 0.122 nan 8.360 nan 0.000 0.470 218 R N 2.188 122.668 120.500 -0.033 0.000 2.566 218 R HA 0.027 4.371 4.340 0.006 0.000 0.273 218 R C 0.110 176.384 176.300 -0.045 0.000 0.981 218 R CA 0.433 56.507 56.100 -0.044 0.000 1.091 218 R CB 0.220 30.480 30.300 -0.066 0.000 0.924 218 R HN 0.153 nan 8.270 nan 0.000 0.411 219 I N 0.697 121.245 120.570 -0.036 0.000 3.264 219 I HA 0.392 4.566 4.170 0.006 0.000 0.309 219 I C -0.494 175.602 176.117 -0.034 0.000 1.099 219 I CA -1.432 59.852 61.300 -0.025 0.000 0.989 219 I CB 1.143 39.142 38.000 -0.002 0.000 1.250 219 I HN 0.380 nan 8.210 nan 0.000 0.478 220 L N 1.640 122.856 121.223 -0.012 0.000 2.483 220 L HA 0.121 4.464 4.340 0.006 0.000 0.276 220 L C -0.155 176.717 176.870 0.005 0.000 1.213 220 L CA -0.056 54.775 54.840 -0.015 0.000 0.843 220 L CB -0.279 41.799 42.059 0.032 0.000 1.107 220 L HN 0.556 nan 8.230 nan 0.000 0.487 221 D N 1.831 122.225 120.400 -0.010 0.000 2.571 221 D HA -0.027 4.616 4.640 0.006 0.000 0.231 221 D C 0.356 176.751 176.300 0.159 0.000 1.133 221 D CA 0.211 54.247 54.000 0.060 0.000 0.862 221 D CB 0.452 41.295 40.800 0.071 0.000 1.179 221 D HN 0.517 nan 8.370 nan 0.000 0.474 222 E N 0.820 121.086 120.200 0.110 0.000 2.408 222 E HA 0.357 4.711 4.350 0.006 0.000 0.259 222 E C 0.736 177.376 176.600 0.067 0.000 1.110 222 E CA -0.464 55.986 56.400 0.083 0.000 0.929 222 E CB 0.472 30.195 29.700 0.039 0.000 0.971 222 E HN 0.525 nan 8.360 nan 0.000 0.438 223 G N 0.763 109.574 108.800 0.020 0.000 2.728 223 G HA2 -0.275 3.688 3.960 0.006 0.000 0.294 223 G HA3 -0.275 3.688 3.960 0.006 0.000 0.294 223 G C -0.776 174.043 174.900 -0.135 0.000 1.342 223 G CA -0.087 44.976 45.100 -0.062 0.000 0.866 223 G HN 1.101 nan 8.290 nan 0.000 0.534 224 H N 1.118 120.024 119.070 -0.273 0.000 2.732 224 H HA 0.644 5.204 4.556 0.007 0.000 0.351 224 H C 0.335 175.279 175.328 -0.640 0.000 1.090 224 H CA 0.578 56.453 56.048 -0.288 0.000 1.431 224 H CB 0.420 30.048 29.762 -0.224 0.000 1.447 224 H HN 0.609 nan 8.280 nan 0.000 0.582 225 H N 3.684 122.137 119.070 -1.029 0.000 2.894 225 H HA 0.124 4.681 4.556 0.001 0.000 0.367 225 H C 0.363 175.038 175.328 -1.089 0.000 1.144 225 H CA -0.657 54.769 56.048 -1.037 0.000 1.180 225 H CB 1.433 30.632 29.762 -0.938 0.000 1.758 225 H HN 0.832 nan 8.280 nan 0.000 0.541 226 H N 1.188 120.020 119.070 -0.396 0.000 2.546 226 H HA -0.032 4.525 4.556 0.001 0.000 0.277 226 H C 0.298 175.606 175.328 -0.033 0.000 1.004 226 H CA 0.754 56.748 56.048 -0.090 0.000 1.231 226 H CB 0.255 30.074 29.762 0.094 0.000 1.382 226 H HN 0.633 nan 8.280 nan 0.000 0.580 227 H N -2.090 116.904 119.070 -0.127 0.000 2.821 227 H HA 0.544 5.107 4.556 0.012 0.000 0.373 227 H C -0.981 174.091 175.328 -0.428 0.000 1.165 227 H CA -0.920 55.053 56.048 -0.124 0.000 1.154 227 H CB 1.423 31.163 29.762 -0.036 0.000 1.765 227 H HN -0.026 nan 8.280 nan 0.000 0.549 228 H N 1.168 120.291 119.070 0.088 0.000 3.096 228 H HA 0.123 4.687 4.556 0.012 0.000 0.335 228 H C -0.662 174.714 175.328 0.079 0.000 0.990 228 H CA -0.720 55.352 56.048 0.040 0.000 1.393 228 H CB 1.179 30.939 29.762 -0.004 0.000 1.742 228 H HN 0.842 nan 8.280 nan 0.000 0.501 229 H N 0.000 119.129 119.070 0.098 0.000 2.539 229 H HA 0.000 4.559 4.556 0.006 0.000 0.296 229 H CA 0.000 56.005 56.048 -0.072 0.000 1.023 229 H CB 0.000 29.610 29.762 -0.253 0.000 1.292 229 H HN 0.000 nan 8.280 nan 0.000 0.496