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 2byd_1_A DATA FIRST_RESID 18 DATA SEQUENCE LYFQGHMEGV RWAFSCGTWL PSRAEWLLAV RSIQPEEKER IGQFVFARDA DATA SEQUENCE KAAMAGRLMI RKLVAEKLNI PWNHIRLQRT AKGKPVLAKD SSNPYPNFNF DATA SEQUENCE NISHQGDYAV LAAEPELQVG IDIMKTSFPG RGSIPEFFHI MKRKFTNKEW DATA SEQUENCE ETIRSFKDEW TQLDMFYRNW ALKESFIKAI GVGLGFELQR LEFDLSPLNL DATA SEQUENCE DIGQVYKETR LFLDGEEEKE WAFEESKIDE HHFVAVALRK XXXXXXXXXX DATA SEQUENCE XXXXXXXXQR QFTILNFNDL MSSAVPMTPE DPSFWDCFCF TEEIPIRNGT DATA SEQUENCE K 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.637 176.870 -0.388 0.000 1.165 18 L CA 0.000 54.742 54.840 -0.163 0.000 0.813 18 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 19 Y N -0.403 119.930 120.300 0.055 0.000 2.549 19 Y HA 0.449 -16.488 4.550 -35.812 0.000 0.339 19 Y C -0.349 175.661 175.900 0.183 0.000 1.053 19 Y CA -0.738 57.417 58.100 0.092 0.000 1.105 19 Y CB 1.313 39.810 38.460 0.061 0.000 1.258 19 Y HN -0.122 nan 8.280 nan 0.000 0.478 20 F N 3.623 123.665 119.950 0.154 0.000 2.566 20 F HA 0.351 -16.606 4.527 -35.807 0.000 0.349 20 F C -0.350 175.507 175.800 0.096 0.000 1.245 20 F CA -0.499 57.555 58.000 0.090 0.000 1.169 20 F CB -0.700 38.336 39.000 0.060 0.000 1.470 20 F HN 0.477 nan 8.300 nan 0.000 0.634 21 Q N 2.903 122.788 119.800 0.141 0.000 2.403 21 Q HA 0.450 -16.691 4.340 -35.802 0.000 0.267 21 Q C -0.586 175.469 176.000 0.091 0.000 0.991 21 Q CA -0.704 55.138 55.803 0.064 0.000 0.906 21 Q CB 1.678 30.497 28.738 0.135 0.000 1.422 21 Q HN 0.670 nan 8.270 nan 0.000 0.400 22 G N 1.766 110.597 108.800 0.052 0.000 2.572 22 G HA2 0.321 -17.200 3.960 -35.802 0.000 0.261 22 G HA3 0.321 -17.200 3.960 -35.802 0.000 0.261 22 G C -0.811 174.195 174.900 0.175 0.000 1.197 22 G CA -0.085 45.071 45.100 0.093 0.000 0.870 22 G HN 0.671 nan 8.290 nan 0.000 0.548 23 H N 0.576 119.705 119.070 0.098 0.000 2.529 23 H HA 0.440 5.020 4.556 0.041 0.000 0.348 23 H C -0.341 175.051 175.328 0.106 0.000 1.079 23 H CA -1.076 55.068 56.048 0.160 0.000 1.198 23 H CB 1.119 30.967 29.762 0.143 0.000 1.521 23 H HN 0.479 nan 8.280 nan 0.000 0.514 24 M N 3.228 122.834 119.600 0.010 0.000 2.248 24 M HA 0.096 -16.905 4.480 -35.802 0.000 0.345 24 M C -0.738 175.398 176.300 -0.274 0.000 1.243 24 M CA 0.640 55.793 55.300 -0.246 0.000 1.090 24 M CB 0.428 32.739 32.600 -0.481 0.000 1.683 24 M HN 0.792 nan 8.290 nan 0.000 0.450 25 E N 2.307 122.333 120.200 -0.290 0.000 2.396 25 E HA 0.551 -16.580 4.350 -35.802 0.000 0.251 25 E C -0.144 176.336 176.600 -0.200 0.000 0.949 25 E CA -1.027 55.254 56.400 -0.199 0.000 0.834 25 E CB 1.145 30.730 29.700 -0.191 0.000 1.309 25 E HN 0.869 nan 8.360 nan 0.000 0.405 26 G N -0.022 108.673 108.800 -0.174 0.000 2.414 26 G HA2 0.286 -17.235 3.960 -35.802 0.000 0.236 26 G HA3 0.286 -17.235 3.960 -35.802 0.000 0.236 26 G C -0.546 174.187 174.900 -0.278 0.000 1.293 26 G CA -0.205 44.765 45.100 -0.216 0.000 0.869 26 G HN 0.123 nan 8.290 nan 0.000 0.556 27 V N 3.724 123.413 119.914 -0.375 0.000 2.604 27 V HA 0.620 -16.741 4.120 -35.802 0.000 0.305 27 V C -0.344 175.406 176.094 -0.573 0.000 1.043 27 V CA -0.952 61.011 62.300 -0.562 0.000 0.888 27 V CB 1.922 33.234 31.823 -0.853 0.000 0.995 27 V HN 0.724 nan 8.190 nan 0.000 0.429 28 R N 3.599 123.750 120.500 -0.581 0.000 2.545 28 R HA 0.353 -16.788 4.340 -35.802 0.000 0.289 28 R C -1.876 174.304 176.300 -0.199 0.000 1.327 28 R CA -0.342 55.338 56.100 -0.700 0.000 1.040 28 R CB 1.547 31.149 30.300 -1.163 0.000 1.176 28 R HN 0.604 nan 8.270 nan 0.000 0.518 29 W N 1.055 122.382 121.300 0.044 0.000 2.689 29 W HA 0.759 -16.061 4.660 -35.800 0.000 0.340 29 W C -0.164 176.604 176.519 0.415 0.000 1.060 29 W CA -1.246 56.230 57.345 0.218 0.000 1.218 29 W CB 2.045 31.571 29.460 0.111 0.000 1.410 29 W HN 0.517 nan 8.180 nan 0.000 0.528 30 A N 2.750 125.901 122.820 0.551 0.000 2.454 30 A HA 0.873 -16.288 4.320 -35.802 0.000 0.302 30 A C -2.261 175.554 177.584 0.386 0.000 1.079 30 A CA -0.628 51.634 52.037 0.375 0.000 0.731 30 A CB 1.941 21.035 19.000 0.157 0.000 1.299 30 A HN 0.491 nan 8.150 nan 0.000 0.413 31 F N 1.504 121.587 119.950 0.222 0.000 2.573 31 F HA 0.541 -16.413 4.527 -35.803 0.000 0.316 31 F C 0.155 175.986 175.800 0.051 0.000 1.148 31 F CA -0.224 57.835 58.000 0.099 0.000 0.940 31 F CB 2.267 41.270 39.000 0.004 0.000 1.214 31 F HN 0.439 nan 8.300 nan 0.000 0.448 32 S N 5.565 120.821 115.700 -0.741 0.000 3.530 32 S HA 0.139 -16.872 4.470 -35.802 0.000 0.279 32 S C 1.363 175.481 174.600 -0.804 0.000 1.280 32 S CA -0.163 57.499 58.200 -0.897 0.000 0.946 32 S CB -0.931 61.787 63.200 -0.804 0.000 1.501 32 S HN 0.844 nan 8.310 nan 0.000 0.498 33 C N 2.342 121.440 119.300 -0.337 0.000 2.419 33 C HA 0.127 -16.894 4.460 -35.802 0.000 0.281 33 C C 2.677 177.710 174.990 0.071 0.000 1.336 33 C CA 0.466 59.581 59.018 0.162 0.000 1.770 33 C CB -1.774 26.211 27.740 0.408 0.000 1.929 33 C HN 0.751 nan 8.230 nan 0.000 0.509 34 G N 1.335 110.070 108.800 -0.109 0.000 2.448 34 G HA2 -0.087 -17.608 3.960 -35.802 0.000 0.219 34 G HA3 -0.087 -17.608 3.960 -35.802 0.000 0.219 34 G C 1.642 176.490 174.900 -0.087 0.000 1.127 34 G CA 1.746 46.789 45.100 -0.094 0.000 0.766 34 G HN 0.716 nan 8.290 nan 0.000 0.552 35 T N -4.521 109.953 114.554 -0.134 0.000 3.092 35 T HA 0.144 -16.987 4.350 -35.802 0.000 0.258 35 T C 0.318 175.026 174.700 0.013 0.000 1.031 35 T CA -0.721 61.330 62.100 -0.082 0.000 0.925 35 T CB 0.071 68.864 68.868 -0.125 0.000 1.036 35 T HN 0.177 nan 8.240 nan 0.000 0.544 36 W N 2.740 123.937 121.300 -0.173 0.000 2.345 36 W HA 0.581 -16.237 4.660 -35.798 0.000 0.308 36 W C -1.079 175.417 176.519 -0.039 0.000 1.273 36 W CA -2.296 54.999 57.345 -0.083 0.000 1.243 36 W CB 0.191 29.676 29.460 0.042 0.000 1.260 36 W HN 0.136 nan 8.180 nan 0.000 0.509 37 L N 10.492 131.609 121.223 -0.176 0.000 2.495 37 L HA 0.276 -16.865 4.340 -35.802 0.000 0.248 37 L C -1.783 174.863 176.870 -0.374 0.000 1.229 37 L CA -1.818 52.834 54.840 -0.314 0.000 0.942 37 L CB 0.571 42.550 42.059 -0.133 0.000 1.242 37 L HN 0.266 nan 8.230 nan 0.000 0.484 38 P HA 0.125 nan 4.420 nan 0.000 0.271 38 P C 0.204 177.408 177.300 -0.160 0.000 1.218 38 P CA -0.128 62.705 63.100 -0.445 0.000 0.780 38 P CB 1.172 32.467 31.700 -0.676 0.000 0.901 39 S N 1.945 117.605 115.700 -0.066 0.000 2.580 39 S HA 0.024 -16.987 4.470 -35.802 0.000 0.266 39 S C 1.473 176.008 174.600 -0.110 0.000 1.354 39 S CA -0.317 57.852 58.200 -0.050 0.000 1.008 39 S CB 0.625 63.802 63.200 -0.038 0.000 0.898 39 S HN 0.578 nan 8.310 nan 0.000 0.555 40 R N 0.954 121.232 120.500 -0.371 0.000 2.096 40 R HA -0.179 -17.320 4.340 -35.802 0.000 0.240 40 R C 2.405 178.491 176.300 -0.356 0.000 1.139 40 R CA 1.763 57.313 56.100 -0.917 0.000 0.952 40 R CB -1.220 28.265 30.300 -1.359 0.000 0.854 40 R HN 0.861 nan 8.270 nan 0.000 0.436 41 A N 0.833 123.525 122.820 -0.213 0.000 1.940 41 A HA -0.192 -17.353 4.320 -35.802 0.000 0.219 41 A C 1.907 179.506 177.584 0.025 0.000 1.176 41 A CA 1.738 53.726 52.037 -0.083 0.000 0.631 41 A CB -0.411 18.557 19.000 -0.054 0.000 0.814 41 A HN 0.568 nan 8.150 nan 0.000 0.446 42 E N -1.410 118.830 120.200 0.066 0.000 2.107 42 E HA -0.163 -17.295 4.350 -35.802 0.000 0.191 42 E C 1.878 178.609 176.600 0.217 0.000 0.982 42 E CA 0.842 57.347 56.400 0.176 0.000 0.809 42 E CB -0.263 29.494 29.700 0.094 0.000 0.756 42 E HN 0.895 nan 8.360 nan 0.000 0.459 43 W N 1.527 122.823 121.300 -0.006 0.000 2.379 43 W HA -0.133 -16.954 4.660 -35.802 0.000 0.307 43 W C 1.540 178.164 176.519 0.174 0.000 1.200 43 W CA 0.935 58.333 57.345 0.090 0.000 1.297 43 W CB -0.070 29.489 29.460 0.166 0.000 1.140 43 W HN 0.039 nan 8.180 nan 0.000 0.507 44 L N 0.695 121.943 121.223 0.042 0.000 2.201 44 L HA -0.226 -17.367 4.340 -35.802 0.000 0.212 44 L C 2.504 179.318 176.870 -0.094 0.000 1.105 44 L CA 0.474 55.271 54.840 -0.071 0.000 0.775 44 L CB -0.860 41.211 42.059 0.019 0.000 0.913 44 L HN 0.072 nan 8.230 nan 0.000 0.440 45 L N 0.214 121.431 121.223 -0.009 0.000 2.072 45 L HA -0.043 -17.185 4.340 -35.802 0.000 0.205 45 L C 2.666 179.543 176.870 0.012 0.000 1.079 45 L CA 1.828 56.675 54.840 0.012 0.000 0.752 45 L CB -0.614 41.489 42.059 0.074 0.000 0.906 45 L HN 0.105 nan 8.230 nan 0.000 0.436 46 A N -1.019 121.852 122.820 0.085 0.000 1.940 46 A HA -0.176 -17.337 4.320 -35.802 0.000 0.219 46 A C 2.269 179.790 177.584 -0.106 0.000 1.176 46 A CA 2.093 54.183 52.037 0.088 0.000 0.631 46 A CB -1.128 18.028 19.000 0.261 0.000 0.814 46 A HN 0.310 nan 8.150 nan 0.000 0.446 47 V N -0.150 119.574 119.914 -0.316 0.000 2.358 47 V HA -0.243 -17.604 4.120 -35.802 0.000 0.246 47 V C 2.566 178.521 176.094 -0.230 0.000 1.047 47 V CA 2.166 64.240 62.300 -0.377 0.000 1.035 47 V CB -0.764 30.723 31.823 -0.560 0.000 0.658 47 V HN 0.538 nan 8.190 nan 0.000 0.452 48 R N -0.110 120.296 120.500 -0.156 0.000 2.189 48 R HA -0.060 -17.201 4.340 -35.802 0.000 0.223 48 R C 2.111 178.406 176.300 -0.008 0.000 1.092 48 R CA 1.366 57.413 56.100 -0.088 0.000 0.989 48 R CB -0.250 30.010 30.300 -0.067 0.000 0.876 48 R HN 0.417 nan 8.270 nan 0.000 0.457 49 S N 0.540 116.266 115.700 0.042 0.000 2.575 49 S HA 0.140 -16.872 4.470 -35.802 0.000 0.215 49 S C 0.822 175.636 174.600 0.356 0.000 0.966 49 S CA -0.120 58.210 58.200 0.216 0.000 0.911 49 S CB -0.044 63.252 63.200 0.160 0.000 0.780 49 S HN 0.288 nan 8.310 nan 0.000 0.514 50 I N -1.258 119.393 120.570 0.135 0.000 3.100 50 I HA 0.509 -16.802 4.170 -35.802 0.000 0.312 50 I C -0.453 175.674 176.117 0.017 0.000 1.063 50 I CA -1.317 60.017 61.300 0.056 0.000 1.031 50 I CB 0.902 38.917 38.000 0.025 0.000 1.243 50 I HN -0.188 nan 8.210 nan 0.000 0.483 51 Q N 1.765 121.559 119.800 -0.010 0.000 2.373 51 Q HA 0.210 -16.931 4.340 -35.802 0.000 0.255 51 Q C -1.838 174.163 176.000 0.001 0.000 0.980 51 Q CA -1.299 54.501 55.803 -0.005 0.000 0.882 51 Q CB 0.734 29.465 28.738 -0.011 0.000 1.249 51 Q HN 0.464 nan 8.270 nan 0.000 0.438 52 P HA -0.250 nan 4.420 nan 0.000 0.215 52 P C 0.988 178.305 177.300 0.028 0.000 1.153 52 P CA 1.336 64.438 63.100 0.003 0.000 0.853 52 P CB 0.131 31.837 31.700 0.009 0.000 0.788 53 E N 0.036 120.257 120.200 0.036 0.000 2.268 53 E HA -0.191 -17.322 4.350 -35.802 0.000 0.195 53 E C 1.381 178.022 176.600 0.069 0.000 0.995 53 E CA 1.238 57.669 56.400 0.052 0.000 0.836 53 E CB -0.714 29.011 29.700 0.042 0.000 0.763 53 E HN 0.233 nan 8.360 nan 0.000 0.491 54 E N 1.553 121.791 120.200 0.063 0.000 2.086 54 E HA -0.085 -17.216 4.350 -35.802 0.000 0.190 54 E C 1.971 178.645 176.600 0.124 0.000 0.975 54 E CA 0.862 57.315 56.400 0.087 0.000 0.813 54 E CB -0.268 29.470 29.700 0.063 0.000 0.768 54 E HN 0.421 nan 8.360 nan 0.000 0.457 55 K N 1.461 121.908 120.400 0.078 0.000 2.063 55 K HA -0.231 -17.392 4.320 -35.802 0.000 0.208 55 K C 2.046 178.818 176.600 0.287 0.000 1.048 55 K CA 1.766 58.098 56.287 0.076 0.000 0.928 55 K CB -0.045 32.367 32.500 -0.147 0.000 0.713 55 K HN 0.036 nan 8.250 nan 0.000 0.442 56 E N 0.456 120.788 120.200 0.219 0.000 2.085 56 E HA -0.214 -17.345 4.350 -35.802 0.000 0.194 56 E C 2.114 178.840 176.600 0.210 0.000 0.994 56 E CA 1.191 57.740 56.400 0.249 0.000 0.801 56 E CB 0.083 29.869 29.700 0.144 0.000 0.743 56 E HN 0.312 nan 8.360 nan 0.000 0.453 57 R N 0.009 120.604 120.500 0.159 0.000 2.081 57 R HA -0.117 -17.259 4.340 -35.802 0.000 0.235 57 R C 2.501 178.883 176.300 0.137 0.000 1.131 57 R CA 1.530 57.682 56.100 0.087 0.000 0.960 57 R CB -0.316 30.039 30.300 0.092 0.000 0.856 57 R HN 0.291 nan 8.270 nan 0.000 0.436 58 I N -0.075 120.716 120.570 0.368 0.000 2.286 58 I HA -0.170 -17.482 4.170 -35.802 0.000 0.248 58 I C 2.369 178.887 176.117 0.667 0.000 1.115 58 I CA 1.375 63.046 61.300 0.619 0.000 1.392 58 I CB -0.393 37.961 38.000 0.589 0.000 1.065 58 I HN 0.315 nan 8.210 nan 0.000 0.418 59 G N -0.383 108.747 108.800 0.551 0.000 2.498 59 G HA2 -0.213 -17.734 3.960 -35.802 0.000 0.219 59 G HA3 -0.213 -17.734 3.960 -35.802 0.000 0.219 59 G C 1.513 176.469 174.900 0.092 0.000 1.119 59 G CA 0.255 45.459 45.100 0.174 0.000 0.766 59 G HN 0.427 nan 8.290 nan 0.000 0.552 60 Q N -0.885 118.955 119.800 0.067 0.000 2.311 60 Q HA 0.117 -17.024 4.340 -35.802 0.000 0.203 60 Q C 0.094 176.071 176.000 -0.039 0.000 0.954 60 Q CA -0.170 55.591 55.803 -0.069 0.000 0.885 60 Q CB 0.083 28.711 28.738 -0.184 0.000 0.963 60 Q HN 0.458 nan 8.270 nan 0.000 0.471 61 F N -0.426 119.661 119.950 0.227 0.000 2.553 61 F HA -0.094 -17.048 4.527 -35.802 0.000 0.356 61 F C 1.377 177.317 175.800 0.233 0.000 1.142 61 F CA -0.087 58.042 58.000 0.216 0.000 1.322 61 F CB 0.559 39.659 39.000 0.166 0.000 1.126 61 F HN -0.255 nan 8.300 nan 0.000 0.599 62 V N 1.555 121.679 119.914 0.349 0.000 2.500 62 V HA -0.078 -17.439 4.120 -35.802 0.000 0.243 62 V C 0.325 176.365 176.094 -0.090 0.000 1.039 62 V CA 0.885 63.222 62.300 0.062 0.000 1.053 62 V CB -0.380 31.425 31.823 -0.029 0.000 0.695 62 V HN 0.387 nan 8.190 nan 0.000 0.463 63 F N -0.776 119.236 119.950 0.105 0.000 2.425 63 F HA 0.615 -16.339 4.527 -35.802 0.000 0.331 63 F C 1.203 176.861 175.800 -0.235 0.000 1.085 63 F CA -0.032 57.929 58.000 -0.066 0.000 1.028 63 F CB 1.469 40.436 39.000 -0.055 0.000 1.177 63 F HN -0.063 nan 8.300 nan 0.000 0.487 64 A N 3.164 125.836 122.820 -0.247 0.000 1.940 64 A HA -0.197 -17.358 4.320 -35.802 0.000 0.219 64 A C 2.237 179.600 177.584 -0.369 0.000 1.176 64 A CA 1.929 53.644 52.037 -0.536 0.000 0.631 64 A CB -0.724 17.948 19.000 -0.547 0.000 0.814 64 A HN 0.880 nan 8.150 nan 0.000 0.446 65 R N -0.838 119.580 120.500 -0.138 0.000 2.148 65 R HA -0.074 -17.215 4.340 -35.802 0.000 0.227 65 R C 0.844 177.049 176.300 -0.159 0.000 1.103 65 R CA 1.563 57.603 56.100 -0.100 0.000 0.983 65 R CB -0.465 29.816 30.300 -0.031 0.000 0.874 65 R HN 0.322 nan 8.270 nan 0.000 0.451 66 D N 1.291 121.551 120.400 -0.232 0.000 2.183 66 D HA 0.041 -16.800 4.640 -35.802 0.000 0.205 66 D C 2.001 177.783 176.300 -0.863 0.000 0.962 66 D CA 1.356 55.062 54.000 -0.491 0.000 0.849 66 D CB -0.073 40.476 40.800 -0.418 0.000 0.978 66 D HN 0.362 nan 8.370 nan 0.000 0.488 67 A N 1.572 124.007 122.820 -0.642 0.000 1.877 67 A HA -0.215 -17.376 4.320 -35.802 0.000 0.216 67 A C 2.089 179.633 177.584 -0.066 0.000 1.186 67 A CA 1.505 53.316 52.037 -0.377 0.000 0.620 67 A CB -0.419 18.139 19.000 -0.737 0.000 0.822 67 A HN 0.105 nan 8.150 nan 0.000 0.443 68 K N -0.335 119.984 120.400 -0.136 0.000 2.063 68 K HA -0.113 -17.274 4.320 -35.802 0.000 0.208 68 K C 2.273 179.032 176.600 0.264 0.000 1.048 68 K CA 1.281 57.697 56.287 0.215 0.000 0.928 68 K CB -0.334 32.242 32.500 0.126 0.000 0.713 68 K HN 0.464 nan 8.250 nan 0.000 0.442 69 A N 1.249 124.078 122.820 0.016 0.000 1.898 69 A HA -0.079 -17.240 4.320 -35.802 0.000 0.216 69 A C 2.353 179.844 177.584 -0.155 0.000 1.181 69 A CA 1.732 53.735 52.037 -0.056 0.000 0.620 69 A CB -0.704 18.175 19.000 -0.203 0.000 0.819 69 A HN 0.331 nan 8.150 nan 0.000 0.442 70 A N -0.899 121.777 122.820 -0.241 0.000 1.902 70 A HA -0.128 -17.289 4.320 -35.802 0.000 0.217 70 A C 2.174 179.802 177.584 0.074 0.000 1.181 70 A CA 2.308 54.292 52.037 -0.089 0.000 0.623 70 A CB -0.533 18.490 19.000 0.038 0.000 0.818 70 A HN 0.549 nan 8.150 nan 0.000 0.443 71 M N 0.494 120.197 119.600 0.172 0.000 2.080 71 M HA -0.109 -17.110 4.480 -35.802 0.000 0.260 71 M C 2.150 178.498 176.300 0.080 0.000 1.068 71 M CA 1.840 57.264 55.300 0.206 0.000 1.109 71 M CB -0.819 32.048 32.600 0.444 0.000 1.342 71 M HN 0.391 nan 8.290 nan 0.000 0.405 72 A N -0.558 122.281 122.820 0.031 0.000 1.883 72 A HA -0.020 -17.181 4.320 -35.802 0.000 0.217 72 A C 2.397 179.921 177.584 -0.099 0.000 1.186 72 A CA 1.969 53.887 52.037 -0.197 0.000 0.624 72 A CB -1.856 17.079 19.000 -0.108 0.000 0.822 72 A HN 0.630 nan 8.150 nan 0.000 0.444 73 G N -0.720 108.081 108.800 0.002 0.000 2.418 73 G HA2 -0.227 -17.748 3.960 -35.802 0.000 0.217 73 G HA3 -0.227 -17.748 3.960 -35.802 0.000 0.217 73 G C 1.674 176.582 174.900 0.012 0.000 1.158 73 G CA 0.906 46.031 45.100 0.042 0.000 0.771 73 G HN 0.391 nan 8.290 nan 0.000 0.545 74 R N 0.318 120.824 120.500 0.011 0.000 2.073 74 R HA 0.079 -17.062 4.340 -35.802 0.000 0.234 74 R C 2.685 178.943 176.300 -0.071 0.000 1.134 74 R CA 0.659 56.749 56.100 -0.017 0.000 0.952 74 R CB -1.288 29.024 30.300 0.020 0.000 0.850 74 R HN 0.418 nan 8.270 nan 0.000 0.433 75 L N 0.119 121.321 121.223 -0.035 0.000 2.083 75 L HA -0.113 -17.255 4.340 -35.802 0.000 0.209 75 L C 2.547 179.406 176.870 -0.019 0.000 1.083 75 L CA 1.225 56.069 54.840 0.006 0.000 0.752 75 L CB -0.425 41.619 42.059 -0.024 0.000 0.899 75 L HN 0.148 nan 8.230 nan 0.000 0.433 76 M N -0.638 118.943 119.600 -0.033 0.000 2.175 76 M HA -0.182 -17.183 4.480 -35.802 0.000 0.264 76 M C 2.228 178.578 176.300 0.083 0.000 1.063 76 M CA 1.736 57.092 55.300 0.093 0.000 1.119 76 M CB -0.257 32.440 32.600 0.160 0.000 1.377 76 M HN 0.185 nan 8.290 nan 0.000 0.415 77 I N -0.377 120.127 120.570 -0.109 0.000 2.202 77 I HA -0.258 -17.570 4.170 -35.802 0.000 0.242 77 I C 2.514 178.443 176.117 -0.314 0.000 1.091 77 I CA 1.299 62.398 61.300 -0.336 0.000 1.368 77 I CB -0.393 37.318 38.000 -0.482 0.000 1.058 77 I HN 0.226 nan 8.210 nan 0.000 0.410 78 R N 0.806 121.084 120.500 -0.369 0.000 2.081 78 R HA -0.201 -17.342 4.340 -35.802 0.000 0.235 78 R C 2.334 178.440 176.300 -0.323 0.000 1.131 78 R CA 1.357 57.084 56.100 -0.621 0.000 0.960 78 R CB -0.352 29.109 30.300 -1.399 0.000 0.856 78 R HN 0.326 nan 8.270 nan 0.000 0.436 79 K N 1.121 121.513 120.400 -0.014 0.000 2.026 79 K HA -0.187 -17.348 4.320 -35.802 0.000 0.208 79 K C 2.128 178.880 176.600 0.253 0.000 1.048 79 K CA 1.278 57.697 56.287 0.221 0.000 0.929 79 K CB -0.183 32.420 32.500 0.170 0.000 0.713 79 K HN 0.039 nan 8.250 nan 0.000 0.439 80 L N 1.135 122.526 121.223 0.281 0.000 1.990 80 L HA -0.188 -17.329 4.340 -35.802 0.000 0.213 80 L C 2.078 178.968 176.870 0.033 0.000 1.072 80 L CA 1.599 56.521 54.840 0.136 0.000 0.755 80 L CB -0.450 41.552 42.059 -0.095 0.000 0.889 80 L HN 0.048 nan 8.230 nan 0.000 0.432 81 V N -0.082 119.798 119.914 -0.056 0.000 2.358 81 V HA -0.231 -17.593 4.120 -35.802 0.000 0.246 81 V C 2.774 178.817 176.094 -0.084 0.000 1.047 81 V CA 1.539 63.763 62.300 -0.127 0.000 1.035 81 V CB -1.256 30.461 31.823 -0.177 0.000 0.658 81 V HN 0.629 nan 8.190 nan 0.000 0.452 82 A N -0.311 122.491 122.820 -0.029 0.000 1.877 82 A HA -0.248 -17.409 4.320 -35.802 0.000 0.216 82 A C 2.167 179.778 177.584 0.044 0.000 1.186 82 A CA 2.067 54.126 52.037 0.036 0.000 0.620 82 A CB -0.425 18.674 19.000 0.165 0.000 0.822 82 A HN 0.613 nan 8.150 nan 0.000 0.443 83 E N -1.200 119.047 120.200 0.079 0.000 2.318 83 E HA -0.026 -17.157 4.350 -35.802 0.000 0.193 83 E C 1.526 178.158 176.600 0.054 0.000 0.998 83 E CA 0.532 56.980 56.400 0.080 0.000 0.859 83 E CB 0.191 29.970 29.700 0.132 0.000 0.812 83 E HN 0.315 nan 8.360 nan 0.000 0.492 84 K N -0.125 120.295 120.400 0.032 0.000 2.335 84 K HA 0.169 -16.992 4.320 -35.802 0.000 0.195 84 K C 1.630 178.212 176.600 -0.029 0.000 1.058 84 K CA 0.366 56.648 56.287 -0.008 0.000 0.988 84 K CB 0.631 33.112 32.500 -0.032 0.000 0.880 84 K HN 0.129 nan 8.250 nan 0.000 0.513 85 L N 0.441 121.618 121.223 -0.077 0.000 2.664 85 L HA 0.181 -16.960 4.340 -35.802 0.000 0.233 85 L C -0.043 176.801 176.870 -0.042 0.000 1.113 85 L CA -0.197 54.596 54.840 -0.078 0.000 0.896 85 L CB -0.277 41.637 42.059 -0.241 0.000 1.163 85 L HN 0.136 nan 8.230 nan 0.000 0.497 86 N N 1.242 119.926 118.700 -0.027 0.000 2.754 86 N HA -0.202 -16.943 4.740 -35.802 0.000 0.248 86 N C -0.482 175.015 175.510 -0.021 0.000 1.093 86 N CA 0.462 53.502 53.050 -0.017 0.000 0.699 86 N CB -1.217 37.261 38.487 -0.015 0.000 1.016 86 N HN 0.315 nan 8.380 nan 0.000 0.552 87 I N 0.640 121.193 120.570 -0.027 0.000 2.331 87 I HA 0.310 -17.001 4.170 -35.802 0.000 0.292 87 I C -1.753 174.364 176.117 -0.000 0.000 0.998 87 I CA -2.007 59.286 61.300 -0.012 0.000 1.267 87 I CB 1.173 39.154 38.000 -0.031 0.000 1.386 87 I HN -0.026 nan 8.210 nan 0.000 0.476 88 P HA -0.140 nan 4.420 nan 0.000 0.266 88 P C 0.426 177.746 177.300 0.033 0.000 1.195 88 P CA -0.027 63.038 63.100 -0.058 0.000 0.768 88 P CB 0.537 32.053 31.700 -0.307 0.000 0.838 89 W N 4.580 125.815 121.300 -0.109 0.000 2.338 89 W HA -0.207 -17.030 4.660 -35.805 0.000 0.304 89 W C 1.244 177.736 176.519 -0.046 0.000 1.212 89 W CA 2.298 59.600 57.345 -0.072 0.000 1.264 89 W CB -0.739 28.671 29.460 -0.082 0.000 1.142 89 W HN 0.436 nan 8.180 nan 0.000 0.512 90 N N -0.543 118.307 118.700 0.251 0.000 2.512 90 N HA -0.194 -16.935 4.740 -35.802 0.000 0.183 90 N C 1.148 176.800 175.510 0.237 0.000 1.073 90 N CA 1.333 54.504 53.050 0.201 0.000 0.911 90 N CB -1.516 37.052 38.487 0.135 0.000 0.964 90 N HN 0.422 nan 8.380 nan 0.000 0.447 91 H N -0.653 118.432 119.070 0.025 0.000 2.622 91 H HA 0.334 -16.591 4.556 -35.803 0.000 0.269 91 H C 0.131 175.430 175.328 -0.047 0.000 0.977 91 H CA -0.659 55.383 56.048 -0.010 0.000 1.179 91 H CB 0.903 30.661 29.762 -0.006 0.000 1.458 91 H HN 0.101 nan 8.280 nan 0.000 0.531 92 I N 2.464 123.048 120.570 0.023 0.000 2.668 92 I HA -0.042 -17.353 4.170 -35.802 0.000 0.285 92 I C 0.111 176.187 176.117 -0.069 0.000 1.168 92 I CA 0.727 61.981 61.300 -0.076 0.000 1.424 92 I CB 0.389 38.259 38.000 -0.218 0.000 1.377 92 I HN 0.054 nan 8.210 nan 0.000 0.560 93 R N 7.011 127.487 120.500 -0.040 0.000 2.312 93 R HA 0.520 -16.622 4.340 -35.802 0.000 0.310 93 R C -1.029 175.269 176.300 -0.003 0.000 1.064 93 R CA -0.506 55.580 56.100 -0.023 0.000 0.983 93 R CB 0.941 31.233 30.300 -0.013 0.000 1.139 93 R HN 0.536 nan 8.270 nan 0.000 0.536 94 L N 2.196 123.416 121.223 -0.005 0.000 2.379 94 L HA 0.456 -16.685 4.340 -35.802 0.000 0.269 94 L C 0.341 177.241 176.870 0.050 0.000 1.084 94 L CA -0.542 54.325 54.840 0.045 0.000 0.802 94 L CB 1.265 43.345 42.059 0.034 0.000 1.175 94 L HN 0.452 nan 8.230 nan 0.000 0.448 95 Q N 1.127 120.972 119.800 0.076 0.000 2.687 95 Q HA 0.607 -16.534 4.340 -35.802 0.000 0.305 95 Q C -1.353 174.687 176.000 0.066 0.000 1.006 95 Q CA -1.099 54.738 55.803 0.057 0.000 0.763 95 Q CB 2.776 31.540 28.738 0.042 0.000 1.506 95 Q HN 0.459 nan 8.270 nan 0.000 0.459 96 R N 0.400 120.930 120.500 0.049 0.000 2.670 96 R HA 0.420 -16.721 4.340 -35.802 0.000 0.289 96 R C -0.488 175.828 176.300 0.026 0.000 0.965 96 R CA -0.516 55.610 56.100 0.044 0.000 0.899 96 R CB 1.925 32.256 30.300 0.052 0.000 1.173 96 R HN 0.782 nan 8.270 nan 0.000 0.456 97 T N -0.774 113.788 114.554 0.013 0.000 2.791 97 T HA 0.036 -17.095 4.350 -35.802 0.000 0.323 97 T C 1.451 176.160 174.700 0.015 0.000 1.082 97 T CA 0.048 62.152 62.100 0.006 0.000 1.084 97 T CB 1.010 69.872 68.868 -0.009 0.000 0.992 97 T HN 0.677 nan 8.240 nan 0.000 0.547 98 A N 0.991 123.819 122.820 0.013 0.000 2.070 98 A HA -0.045 -17.206 4.320 -35.802 0.000 0.220 98 A C 2.386 179.983 177.584 0.021 0.000 1.159 98 A CA 1.257 53.304 52.037 0.018 0.000 0.656 98 A CB -0.787 18.223 19.000 0.015 0.000 0.800 98 A HN 0.754 nan 8.150 nan 0.000 0.453 99 K N -1.710 118.701 120.400 0.018 0.000 2.486 99 K HA 0.293 -16.868 4.320 -35.802 0.000 0.194 99 K C 1.470 178.089 176.600 0.031 0.000 1.033 99 K CA 0.789 57.089 56.287 0.023 0.000 1.004 99 K CB -0.575 31.934 32.500 0.014 0.000 0.798 99 K HN 1.557 nan 8.250 nan 0.000 0.495 100 G N 0.757 109.576 108.800 0.032 0.000 2.195 100 G HA2 -0.285 -17.806 3.960 -35.802 0.000 0.224 100 G HA3 -0.285 -17.806 3.960 -35.802 0.000 0.224 100 G C 0.157 175.087 174.900 0.049 0.000 0.990 100 G CA 0.164 45.291 45.100 0.046 0.000 0.639 100 G HN 0.456 nan 8.290 nan 0.000 0.514 101 K N 1.832 122.247 120.400 0.025 0.000 2.379 101 K HA 0.442 -16.719 4.320 -35.802 0.000 0.284 101 K C -2.296 174.311 176.600 0.011 0.000 1.044 101 K CA -1.570 54.722 56.287 0.009 0.000 0.974 101 K CB 0.694 33.170 32.500 -0.041 0.000 0.962 101 K HN 0.048 nan 8.250 nan 0.000 0.474 102 P HA -0.050 nan 4.420 nan 0.000 0.267 102 P C -1.127 176.181 177.300 0.013 0.000 1.205 102 P CA -0.317 62.863 63.100 0.133 0.000 0.765 102 P CB 0.827 32.711 31.700 0.306 0.000 0.828 103 V N 1.365 121.332 119.914 0.088 0.000 3.130 103 V HA 0.482 -16.879 4.120 -35.802 0.000 0.310 103 V C -0.715 175.512 176.094 0.222 0.000 1.158 103 V CA -1.232 61.080 62.300 0.020 0.000 1.029 103 V CB 2.126 33.922 31.823 -0.045 0.000 1.057 103 V HN 0.303 nan 8.190 nan 0.000 0.436 104 L N 2.557 123.949 121.223 0.281 0.000 2.326 104 L HA 0.688 -16.453 4.340 -35.802 0.000 0.278 104 L C 1.034 177.978 176.870 0.124 0.000 1.092 104 L CA -0.225 54.763 54.840 0.246 0.000 0.810 104 L CB 1.411 43.662 42.059 0.320 0.000 1.153 104 L HN 1.153 nan 8.230 nan 0.000 0.439 105 A N 3.729 126.594 122.820 0.076 0.000 2.565 105 A HA 0.014 -17.147 4.320 -35.802 0.000 0.237 105 A C 1.187 178.794 177.584 0.037 0.000 1.053 105 A CA -0.015 52.047 52.037 0.042 0.000 0.755 105 A CB 0.336 19.348 19.000 0.020 0.000 0.980 105 A HN 0.807 nan 8.150 nan 0.000 0.506 106 K N 1.452 121.869 120.400 0.028 0.000 2.057 106 K HA 0.001 -17.160 4.320 -35.802 0.000 0.206 106 K C 1.166 177.771 176.600 0.009 0.000 1.050 106 K CA 1.319 57.619 56.287 0.023 0.000 0.935 106 K CB -1.285 31.224 32.500 0.016 0.000 0.715 106 K HN 1.075 nan 8.250 nan 0.000 0.439 107 D N 1.245 121.646 120.400 0.001 0.000 2.433 107 D HA 0.133 -16.708 4.640 -35.802 0.000 0.274 107 D C 0.878 177.168 176.300 -0.015 0.000 1.344 107 D CA 0.532 54.525 54.000 -0.011 0.000 0.989 107 D CB -0.417 40.374 40.800 -0.015 0.000 1.116 107 D HN 0.269 nan 8.370 nan 0.000 0.533 108 S N 0.941 116.629 115.700 -0.019 0.000 2.310 108 S HA 0.378 -16.633 4.470 -35.802 0.000 0.201 108 S C 2.440 177.018 174.600 -0.036 0.000 1.032 108 S CA 1.137 59.323 58.200 -0.024 0.000 0.993 108 S CB -0.501 62.683 63.200 -0.027 0.000 0.970 108 S HN 1.933 nan 8.310 nan 0.000 0.446 109 S N 0.962 116.638 115.700 -0.041 0.000 3.641 109 S HA -0.173 -17.184 4.470 -35.802 0.000 0.346 109 S C 0.001 174.561 174.600 -0.066 0.000 1.074 109 S CA 0.828 59.000 58.200 -0.047 0.000 1.026 109 S CB -2.097 61.086 63.200 -0.028 0.000 0.908 109 S HN 0.454 nan 8.310 nan 0.000 0.479 110 N N 0.238 118.896 118.700 -0.070 0.000 2.558 110 N HA 0.560 -16.181 4.740 -35.802 0.000 0.285 110 N C -1.741 173.716 175.510 -0.089 0.000 1.112 110 N CA -1.174 51.833 53.050 -0.071 0.000 0.857 110 N CB 1.610 40.063 38.487 -0.056 0.000 1.376 110 N HN 0.023 nan 8.380 nan 0.000 0.526 111 P HA 0.118 nan 4.420 nan 0.000 0.249 111 P C -0.712 176.358 177.300 -0.385 0.000 1.229 111 P CA 0.413 63.322 63.100 -0.319 0.000 0.788 111 P CB 0.028 31.447 31.700 -0.469 0.000 1.072 112 Y N 0.618 120.913 120.300 -0.008 0.000 2.593 112 Y HA 0.318 -16.634 4.550 -35.836 0.000 0.331 112 Y C -1.376 174.565 175.900 0.068 0.000 0.986 112 Y CA -2.610 55.518 58.100 0.048 0.000 1.262 112 Y CB 0.783 39.308 38.460 0.109 0.000 1.098 112 Y HN -0.079 nan 8.280 nan 0.000 0.506 113 P HA -0.150 nan 4.420 nan 0.000 0.215 113 P C 1.196 178.573 177.300 0.128 0.000 1.153 113 P CA 1.960 65.123 63.100 0.104 0.000 0.853 113 P CB 0.321 32.053 31.700 0.052 0.000 0.788 114 N N -1.338 117.444 118.700 0.137 0.000 2.314 114 N HA 0.031 -16.710 4.740 -35.802 0.000 0.200 114 N C 0.155 175.721 175.510 0.094 0.000 1.135 114 N CA -0.611 52.488 53.050 0.081 0.000 0.835 114 N CB -1.215 37.292 38.487 0.034 0.000 0.989 114 N HN 0.055 nan 8.380 nan 0.000 0.478 115 F N 2.458 122.432 119.950 0.041 0.000 2.608 115 F HA 0.227 -16.736 4.527 -35.816 0.000 0.380 115 F C 0.471 176.261 175.800 -0.016 0.000 1.083 115 F CA 0.075 58.076 58.000 0.001 0.000 1.266 115 F CB 0.183 39.214 39.000 0.051 0.000 1.076 115 F HN 0.610 nan 8.300 nan 0.000 0.574 116 N N 4.813 123.026 118.700 -0.812 0.000 2.710 116 N HA 0.662 -16.079 4.740 -35.802 0.000 0.257 116 N C -1.766 173.315 175.510 -0.715 0.000 1.327 116 N CA -1.043 51.585 53.050 -0.702 0.000 0.861 116 N CB 1.768 40.026 38.487 -0.382 0.000 1.532 116 N HN 0.461 nan 8.380 nan 0.000 0.499 117 F N -1.536 118.111 119.950 -0.505 0.000 2.643 117 F HA 0.664 -16.293 4.527 -35.807 0.000 0.314 117 F C -1.298 174.395 175.800 -0.177 0.000 1.096 117 F CA -0.798 56.988 58.000 -0.357 0.000 0.953 117 F CB 1.844 40.655 39.000 -0.316 0.000 1.345 117 F HN 0.705 nan 8.300 nan 0.000 0.468 118 N N 0.823 119.592 118.700 0.115 0.000 2.396 118 N HA 0.748 -15.993 4.740 -35.802 0.000 0.275 118 N C -1.867 173.759 175.510 0.195 0.000 1.218 118 N CA -0.813 52.291 53.050 0.091 0.000 0.812 118 N CB 3.185 41.671 38.487 -0.002 0.000 1.592 118 N HN 0.898 nan 8.380 nan 0.000 0.480 119 I N -1.568 119.116 120.570 0.189 0.000 3.074 119 I HA 0.745 -16.566 4.170 -35.802 0.000 0.310 119 I C -0.861 175.358 176.117 0.170 0.000 1.153 119 I CA -0.582 60.834 61.300 0.193 0.000 0.993 119 I CB 2.096 40.226 38.000 0.217 0.000 1.237 119 I HN 0.408 nan 8.210 nan 0.000 0.443 120 S N 0.839 116.649 115.700 0.183 0.000 2.588 120 S HA 0.753 -16.258 4.470 -35.802 0.000 0.269 120 S C -1.678 173.060 174.600 0.229 0.000 1.157 120 S CA -0.527 57.765 58.200 0.153 0.000 0.824 120 S CB 1.466 64.697 63.200 0.051 0.000 1.126 120 S HN 1.143 nan 8.310 nan 0.000 0.464 121 H N 0.164 119.277 119.070 0.073 0.000 3.079 121 H HA 0.795 -16.130 4.556 -35.803 0.000 0.356 121 H C -1.028 174.343 175.328 0.072 0.000 1.221 121 H CA -0.687 55.414 56.048 0.089 0.000 1.185 121 H CB 1.289 31.107 29.762 0.093 0.000 1.882 121 H HN 0.683 nan 8.280 nan 0.000 0.543 122 Q N 2.109 121.974 119.800 0.108 0.000 2.617 122 Q HA 0.428 -16.713 4.340 -35.802 0.000 0.270 122 Q C 0.262 176.389 176.000 0.211 0.000 0.967 122 Q CA 0.090 55.933 55.803 0.067 0.000 0.887 122 Q CB 1.697 30.419 28.738 -0.027 0.000 1.516 122 Q HN 1.490 nan 8.270 nan 0.000 0.395 123 G N 2.662 111.561 108.800 0.164 0.000 2.591 123 G HA2 -0.341 -17.862 3.960 -35.802 0.000 0.298 123 G HA3 -0.341 -17.862 3.960 -35.802 0.000 0.298 123 G C 0.072 175.116 174.900 0.239 0.000 1.195 123 G CA 0.628 45.881 45.100 0.254 0.000 0.989 123 G HN 0.745 nan 8.290 nan 0.000 0.551 124 D N 0.152 120.725 120.400 0.288 0.000 2.339 124 D HA 0.288 -16.553 4.640 -35.802 0.000 0.217 124 D C 0.140 176.221 176.300 -0.364 0.000 1.050 124 D CA 0.678 54.599 54.000 -0.130 0.000 0.856 124 D CB 0.202 40.812 40.800 -0.315 0.000 0.922 124 D HN 0.314 nan 8.370 nan 0.000 0.518 125 Y N 0.051 120.329 120.300 -0.038 0.000 2.446 125 Y HA 0.574 -16.357 4.550 -35.802 0.000 0.345 125 Y C 0.002 175.961 175.900 0.098 0.000 0.984 125 Y CA -1.261 56.813 58.100 -0.042 0.000 1.058 125 Y CB 1.896 40.242 38.460 -0.191 0.000 1.220 125 Y HN -0.250 nan 8.280 nan 0.000 0.455 126 A N 2.522 125.538 122.820 0.326 0.000 2.324 126 A HA 0.882 -16.279 4.320 -35.802 0.000 0.330 126 A C -1.012 176.743 177.584 0.285 0.000 1.165 126 A CA -0.622 51.599 52.037 0.306 0.000 0.813 126 A CB 0.703 19.873 19.000 0.284 0.000 1.197 126 A HN 0.756 nan 8.150 nan 0.000 0.484 127 V N 0.101 120.153 119.914 0.229 0.000 3.007 127 V HA 0.869 -16.492 4.120 -35.802 0.000 0.311 127 V C -0.794 175.457 176.094 0.262 0.000 1.120 127 V CA -0.818 61.618 62.300 0.227 0.000 0.980 127 V CB 1.444 33.291 31.823 0.040 0.000 1.033 127 V HN 1.077 nan 8.190 nan 0.000 0.429 128 L N 2.746 124.169 121.223 0.333 0.000 2.408 128 L HA 0.988 -16.153 4.340 -35.802 0.000 0.268 128 L C -0.224 176.729 176.870 0.138 0.000 0.986 128 L CA -0.462 54.508 54.840 0.217 0.000 0.820 128 L CB 1.801 43.970 42.059 0.183 0.000 1.303 128 L HN 1.203 nan 8.230 nan 0.000 0.411 129 A N 3.901 126.754 122.820 0.054 0.000 2.342 129 A HA 0.973 -16.188 4.320 -35.802 0.000 0.323 129 A C -0.963 176.537 177.584 -0.139 0.000 1.125 129 A CA -0.019 51.968 52.037 -0.084 0.000 0.785 129 A CB 1.620 20.605 19.000 -0.025 0.000 1.221 129 A HN 0.995 nan 8.150 nan 0.000 0.463 130 A N 1.764 124.427 122.820 -0.262 0.000 2.498 130 A HA 0.873 -16.288 4.320 -35.802 0.000 0.298 130 A C -1.096 176.302 177.584 -0.310 0.000 1.075 130 A CA -0.529 51.329 52.037 -0.298 0.000 0.714 130 A CB 1.497 20.298 19.000 -0.332 0.000 1.299 130 A HN 0.678 nan 8.150 nan 0.000 0.407 131 E N 1.117 121.109 120.200 -0.346 0.000 2.331 131 E HA 0.370 -16.761 4.350 -35.802 0.000 0.275 131 E C -2.302 174.144 176.600 -0.257 0.000 0.895 131 E CA -1.591 54.650 56.400 -0.266 0.000 0.753 131 E CB 2.407 31.978 29.700 -0.216 0.000 1.216 131 E HN 0.348 nan 8.360 nan 0.000 0.434 132 P HA -0.127 nan 4.420 nan 0.000 0.219 132 P C 0.701 177.998 177.300 -0.004 0.000 1.150 132 P CA 1.310 64.316 63.100 -0.156 0.000 0.814 132 P CB 0.587 32.146 31.700 -0.234 0.000 0.787 133 E N -1.869 118.307 120.200 -0.040 0.000 2.502 133 E HA 0.172 -16.959 4.350 -35.802 0.000 0.206 133 E C 1.067 177.613 176.600 -0.089 0.000 0.821 133 E CA -0.277 56.108 56.400 -0.025 0.000 1.354 133 E CB -1.035 28.669 29.700 0.006 0.000 1.336 133 E HN 0.123 nan 8.360 nan 0.000 0.675 134 L N 2.328 123.477 121.223 -0.125 0.000 2.397 134 L HA 0.359 -16.782 4.340 -35.802 0.000 0.271 134 L C 0.768 177.523 176.870 -0.191 0.000 1.148 134 L CA -0.395 54.342 54.840 -0.172 0.000 0.825 134 L CB 0.656 42.608 42.059 -0.178 0.000 1.117 134 L HN 0.275 nan 8.230 nan 0.000 0.456 135 Q N 2.096 121.760 119.800 -0.226 0.000 2.311 135 Q HA 0.268 -16.873 4.340 -35.802 0.000 0.272 135 Q C -1.086 174.825 176.000 -0.148 0.000 1.012 135 Q CA -0.026 55.658 55.803 -0.197 0.000 0.891 135 Q CB 1.358 29.959 28.738 -0.229 0.000 1.201 135 Q HN 0.479 nan 8.270 nan 0.000 0.391 136 V N 3.407 123.262 119.914 -0.099 0.000 2.709 136 V HA 0.872 -16.489 4.120 -35.802 0.000 0.308 136 V C -0.542 175.552 176.094 -0.001 0.000 1.062 136 V CA -0.115 62.159 62.300 -0.043 0.000 0.901 136 V CB 2.077 33.837 31.823 -0.105 0.000 1.003 136 V HN 0.864 nan 8.190 nan 0.000 0.425 137 G N 4.839 113.682 108.800 0.071 0.000 2.571 137 G HA2 0.774 -16.747 3.960 -35.802 0.000 0.304 137 G HA3 0.774 -16.747 3.960 -35.802 0.000 0.304 137 G C -1.764 173.183 174.900 0.079 0.000 1.314 137 G CA -0.581 44.552 45.100 0.055 0.000 0.975 137 G HN 0.895 nan 8.290 nan 0.000 0.485 138 I N 0.415 121.023 120.570 0.063 0.000 2.686 138 I HA 0.631 -16.680 4.170 -35.802 0.000 0.295 138 I C -1.987 174.156 176.117 0.042 0.000 1.114 138 I CA -0.804 60.541 61.300 0.075 0.000 1.038 138 I CB 2.677 40.740 38.000 0.105 0.000 1.238 138 I HN 0.543 nan 8.210 nan 0.000 0.420 139 D N 6.256 126.665 120.400 0.014 0.000 2.859 139 D HA 0.497 -16.344 4.640 -35.802 0.000 0.223 139 D C -1.683 174.575 176.300 -0.069 0.000 1.218 139 D CA -0.364 53.619 54.000 -0.029 0.000 0.850 139 D CB 2.443 43.218 40.800 -0.042 0.000 1.656 139 D HN 0.533 nan 8.370 nan 0.000 0.484 140 I N 3.247 123.773 120.570 -0.073 0.000 2.569 140 I HA 0.570 -16.741 4.170 -35.802 0.000 0.296 140 I C -1.377 174.717 176.117 -0.038 0.000 1.028 140 I CA -0.646 60.610 61.300 -0.074 0.000 1.082 140 I CB 1.133 39.097 38.000 -0.060 0.000 1.264 140 I HN 0.407 nan 8.210 nan 0.000 0.429 141 M N 6.961 126.573 119.600 0.020 0.000 2.446 141 M HA 0.381 -16.620 4.480 -35.802 0.000 0.294 141 M C -1.136 175.110 176.300 -0.089 0.000 1.158 141 M CA -0.828 54.455 55.300 -0.028 0.000 0.899 141 M CB 2.479 35.095 32.600 0.028 0.000 1.687 141 M HN 0.449 nan 8.290 nan 0.000 0.455 142 K N 1.863 122.114 120.400 -0.248 0.000 2.248 142 K HA 0.346 -16.815 4.320 -35.802 0.000 0.281 142 K C -0.803 175.415 176.600 -0.637 0.000 1.054 142 K CA -0.131 55.895 56.287 -0.436 0.000 0.903 142 K CB 1.032 33.284 32.500 -0.414 0.000 1.077 142 K HN 0.643 nan 8.250 nan 0.000 0.474 143 T N 2.875 117.115 114.554 -0.524 0.000 2.799 143 T HA 0.094 -17.037 4.350 -35.802 0.000 0.296 143 T C -0.289 174.234 174.700 -0.294 0.000 0.947 143 T CA -0.050 61.700 62.100 -0.583 0.000 1.141 143 T CB 0.345 69.033 68.868 -0.301 0.000 0.891 143 T HN 0.695 nan 8.240 nan 0.000 0.533 144 S N 3.024 118.542 115.700 -0.304 0.000 2.556 144 S HA 0.634 -16.377 4.470 -35.802 0.000 0.271 144 S C -0.824 173.800 174.600 0.041 0.000 1.135 144 S CA -1.121 57.089 58.200 0.017 0.000 0.858 144 S CB 0.982 64.171 63.200 -0.020 0.000 1.114 144 S HN 0.459 nan 8.310 nan 0.000 0.468 145 F N 3.006 123.026 119.950 0.116 0.000 2.529 145 F HA 0.446 -16.508 4.527 -35.802 0.000 0.365 145 F C -2.010 173.737 175.800 -0.089 0.000 1.102 145 F CA -1.081 56.955 58.000 0.059 0.000 1.271 145 F CB 0.050 39.138 39.000 0.148 0.000 1.120 145 F HN 0.454 nan 8.300 nan 0.000 0.579 146 P HA 0.008 nan 4.420 nan 0.000 0.264 146 P C 0.521 177.694 177.300 -0.211 0.000 1.173 146 P CA 0.646 63.371 63.100 -0.624 0.000 0.761 146 P CB 0.524 31.738 31.700 -0.810 0.000 0.794 147 G N 1.485 110.217 108.800 -0.114 0.000 2.448 147 G HA2 -0.074 -17.596 3.960 -35.802 0.000 0.218 147 G HA3 -0.074 -17.596 3.960 -35.802 0.000 0.218 147 G C 0.576 175.488 174.900 0.020 0.000 1.135 147 G CA 0.356 45.455 45.100 -0.002 0.000 0.784 147 G HN 0.555 nan 8.290 nan 0.000 0.543 148 R N -1.564 118.928 120.500 -0.012 0.000 2.740 148 R HA 0.589 -16.552 4.340 -35.802 0.000 0.273 148 R C 0.328 176.617 176.300 -0.018 0.000 0.998 148 R CA 0.348 56.456 56.100 0.014 0.000 0.900 148 R CB 0.719 31.036 30.300 0.029 0.000 1.223 148 R HN 1.524 nan 8.270 nan 0.000 0.466 149 G N 1.411 110.216 108.800 0.009 0.000 2.804 149 G HA2 -0.227 -17.748 3.960 -35.802 0.000 0.230 149 G HA3 -0.227 -17.748 3.960 -35.802 0.000 0.230 149 G C -0.000 174.866 174.900 -0.057 0.000 1.386 149 G CA -0.049 45.046 45.100 -0.009 0.000 0.875 149 G HN 1.821 nan 8.290 nan 0.000 0.557 150 S N -1.326 114.334 115.700 -0.068 0.000 2.713 150 S HA 0.682 -16.329 4.470 -35.802 0.000 0.277 150 S C 1.684 176.117 174.600 -0.278 0.000 1.168 150 S CA -0.086 58.050 58.200 -0.107 0.000 0.994 150 S CB 1.474 64.650 63.200 -0.040 0.000 1.054 150 S HN 0.814 nan 8.310 nan 0.000 0.555 151 I N 1.177 121.538 120.570 -0.348 0.000 2.233 151 I HA 0.009 -17.302 4.170 -35.802 0.000 0.243 151 I C -0.940 174.795 176.117 -0.636 0.000 1.093 151 I CA 0.474 61.442 61.300 -0.554 0.000 1.380 151 I CB -1.133 36.551 38.000 -0.525 0.000 1.067 151 I HN 0.505 nan 8.210 nan 0.000 0.413 152 P HA -0.182 nan 4.420 nan 0.000 0.216 152 P C 1.241 178.452 177.300 -0.149 0.000 1.150 152 P CA 1.452 64.403 63.100 -0.248 0.000 0.837 152 P CB -0.009 31.619 31.700 -0.120 0.000 0.786 153 E N -1.905 118.224 120.200 -0.119 0.000 2.110 153 E HA -0.180 -17.311 4.350 -35.802 0.000 0.193 153 E C 1.728 178.336 176.600 0.014 0.000 0.988 153 E CA 0.709 57.085 56.400 -0.040 0.000 0.804 153 E CB -0.554 29.125 29.700 -0.034 0.000 0.745 153 E HN 0.199 nan 8.360 nan 0.000 0.458 154 F N 0.496 120.303 119.950 -0.239 0.000 2.146 154 F HA -0.174 -17.128 4.527 -35.802 0.000 0.298 154 F C 1.681 177.405 175.800 -0.127 0.000 1.096 154 F CA 1.092 58.949 58.000 -0.238 0.000 1.275 154 F CB -0.130 38.629 39.000 -0.401 0.000 1.008 154 F HN -0.052 nan 8.300 nan 0.000 0.480 155 F N -0.058 119.697 119.950 -0.326 0.000 2.216 155 F HA -0.150 -17.104 4.527 -35.802 0.000 0.300 155 F C 2.607 178.164 175.800 -0.404 0.000 1.085 155 F CA 1.605 59.351 58.000 -0.424 0.000 1.326 155 F CB -1.671 37.084 39.000 -0.410 0.000 1.027 155 F HN 0.192 nan 8.300 nan 0.000 0.497 156 H N -0.283 118.684 119.070 -0.171 0.000 2.333 156 H HA -0.083 -17.008 4.556 -35.802 0.000 0.302 156 H C 2.146 177.392 175.328 -0.138 0.000 1.075 156 H CA 1.596 57.535 56.048 -0.183 0.000 1.348 156 H CB -0.277 29.401 29.762 -0.140 0.000 1.393 156 H HN 0.020 nan 8.280 nan 0.000 0.509 157 I N 0.056 120.558 120.570 -0.112 0.000 2.248 157 I HA -0.267 -17.578 4.170 -35.802 0.000 0.248 157 I C 1.633 177.634 176.117 -0.194 0.000 1.107 157 I CA 1.396 62.610 61.300 -0.143 0.000 1.373 157 I CB -0.278 37.683 38.000 -0.065 0.000 1.055 157 I HN 0.416 nan 8.210 nan 0.000 0.418 158 M N -0.824 118.637 119.600 -0.231 0.000 2.495 158 M HA 0.028 -16.974 4.480 -35.802 0.000 0.237 158 M C 1.918 178.337 176.300 0.197 0.000 1.131 158 M CA 0.394 55.627 55.300 -0.110 0.000 1.032 158 M CB -0.856 31.594 32.600 -0.251 0.000 1.513 158 M HN 0.210 nan 8.290 nan 0.000 0.488 159 K N 1.212 121.650 120.400 0.064 0.000 2.074 159 K HA -0.164 -17.325 4.320 -35.802 0.000 0.209 159 K C 1.781 178.536 176.600 0.259 0.000 1.048 159 K CA 1.563 57.924 56.287 0.124 0.000 0.926 159 K CB 0.111 32.437 32.500 -0.290 0.000 0.713 159 K HN 0.270 nan 8.250 nan 0.000 0.444 160 R N 0.109 120.634 120.500 0.041 0.000 2.280 160 R HA -0.040 -17.181 4.340 -35.802 0.000 0.207 160 R C 1.658 177.922 176.300 -0.060 0.000 1.043 160 R CA 0.945 57.039 56.100 -0.010 0.000 1.006 160 R CB 0.092 30.351 30.300 -0.068 0.000 0.885 160 R HN 0.167 nan 8.270 nan 0.000 0.467 161 K N -0.605 119.724 120.400 -0.119 0.000 2.393 161 K HA 0.099 -17.062 4.320 -35.802 0.000 0.193 161 K C -0.396 175.631 176.600 -0.954 0.000 1.026 161 K CA 0.416 56.402 56.287 -0.502 0.000 1.064 161 K CB 0.469 32.564 32.500 -0.674 0.000 0.833 161 K HN -0.052 nan 8.250 nan 0.000 0.521 162 F N 0.101 119.957 119.950 -0.157 0.000 2.588 162 F HA 0.184 -16.771 4.527 -35.803 0.000 0.314 162 F C 0.801 176.507 175.800 -0.157 0.000 1.069 162 F CA -1.299 56.477 58.000 -0.373 0.000 0.931 162 F CB 1.443 39.823 39.000 -1.034 0.000 1.260 162 F HN -0.187 nan 8.300 nan 0.000 0.465 163 T N -2.183 112.373 114.554 0.003 0.000 2.770 163 T HA 0.166 -16.965 4.350 -35.802 0.000 0.281 163 T C 0.910 175.697 174.700 0.146 0.000 0.981 163 T CA -0.284 61.846 62.100 0.050 0.000 0.955 163 T CB 0.850 69.705 68.868 -0.022 0.000 1.060 163 T HN 0.617 nan 8.240 nan 0.000 0.531 164 N N 0.384 119.152 118.700 0.113 0.000 2.069 164 N HA -0.120 -16.861 4.740 -35.802 0.000 0.191 164 N C 1.768 177.327 175.510 0.082 0.000 1.031 164 N CA 1.658 54.782 53.050 0.123 0.000 0.852 164 N CB -0.328 38.188 38.487 0.048 0.000 1.018 164 N HN 0.635 nan 8.380 nan 0.000 0.423 165 K N 0.160 120.564 120.400 0.007 0.000 2.057 165 K HA -0.116 -17.277 4.320 -35.802 0.000 0.207 165 K C 1.917 178.494 176.600 -0.038 0.000 1.049 165 K CA 1.304 57.572 56.287 -0.031 0.000 0.931 165 K CB -0.142 32.309 32.500 -0.081 0.000 0.714 165 K HN 0.418 nan 8.250 nan 0.000 0.440 166 E N -0.148 120.018 120.200 -0.057 0.000 2.058 166 E HA -0.205 -17.336 4.350 -35.802 0.000 0.194 166 E C 1.904 178.386 176.600 -0.196 0.000 0.997 166 E CA 1.353 57.669 56.400 -0.140 0.000 0.801 166 E CB -0.158 29.449 29.700 -0.155 0.000 0.746 166 E HN 0.409 nan 8.360 nan 0.000 0.450 167 W N 1.459 122.704 121.300 -0.091 0.000 2.358 167 W HA -0.139 -16.959 4.660 -35.800 0.000 0.303 167 W C 2.280 178.717 176.519 -0.136 0.000 1.208 167 W CA 0.631 57.885 57.345 -0.152 0.000 1.274 167 W CB 0.034 29.425 29.460 -0.116 0.000 1.138 167 W HN 0.110 nan 8.180 nan 0.000 0.515 168 E N -0.639 119.637 120.200 0.128 0.000 2.085 168 E HA -0.197 -17.328 4.350 -35.802 0.000 0.194 168 E C 1.979 178.559 176.600 -0.035 0.000 0.994 168 E CA 1.879 58.299 56.400 0.033 0.000 0.801 168 E CB -0.424 29.277 29.700 0.001 0.000 0.743 168 E HN 0.180 nan 8.360 nan 0.000 0.453 169 T N 1.234 115.751 114.554 -0.061 0.000 2.777 169 T HA -0.112 -17.243 4.350 -35.802 0.000 0.266 169 T C 1.975 176.625 174.700 -0.084 0.000 1.040 169 T CA 0.793 62.825 62.100 -0.113 0.000 1.141 169 T CB -0.168 68.646 68.868 -0.090 0.000 0.868 169 T HN 0.090 nan 8.240 nan 0.000 0.444 170 I N 0.677 121.215 120.570 -0.053 0.000 2.127 170 I HA -0.185 -17.497 4.170 -35.802 0.000 0.241 170 I C 2.590 178.790 176.117 0.138 0.000 1.075 170 I CA 1.438 62.741 61.300 0.006 0.000 1.334 170 I CB -0.234 37.626 38.000 -0.234 0.000 1.040 170 I HN 0.081 nan 8.210 nan 0.000 0.405 171 R N 0.447 121.006 120.500 0.098 0.000 2.323 171 R HA -0.027 -17.169 4.340 -35.802 0.000 0.198 171 R C 2.248 178.569 176.300 0.035 0.000 0.988 171 R CA 0.983 57.158 56.100 0.125 0.000 1.041 171 R CB -0.217 30.149 30.300 0.111 0.000 0.926 171 R HN 0.481 nan 8.270 nan 0.000 0.476 172 S N 0.082 115.702 115.700 -0.133 0.000 2.474 172 S HA -0.053 -17.064 4.470 -35.802 0.000 0.235 172 S C 0.596 175.006 174.600 -0.317 0.000 0.997 172 S CA 0.433 58.461 58.200 -0.286 0.000 0.949 172 S CB -0.235 62.680 63.200 -0.475 0.000 0.766 172 S HN 0.028 nan 8.310 nan 0.000 0.517 173 F N 2.689 122.668 119.950 0.048 0.000 2.380 173 F HA 0.441 -16.513 4.527 -35.802 0.000 0.325 173 F C 1.761 177.606 175.800 0.074 0.000 1.136 173 F CA -1.120 56.916 58.000 0.059 0.000 1.171 173 F CB 0.819 39.859 39.000 0.067 0.000 1.230 173 F HN -0.083 nan 8.300 nan 0.000 0.554 174 K N 0.544 121.106 120.400 0.270 0.000 2.098 174 K HA -0.008 -17.169 4.320 -35.802 0.000 0.203 174 K C -0.019 176.687 176.600 0.175 0.000 1.051 174 K CA 0.671 57.060 56.287 0.171 0.000 0.957 174 K CB -0.521 32.054 32.500 0.126 0.000 0.738 174 K HN 0.717 nan 8.250 nan 0.000 0.447 175 D N 1.733 122.253 120.400 0.199 0.000 2.210 175 D HA 0.062 -16.779 4.640 -35.802 0.000 0.249 175 D C 0.138 176.576 176.300 0.230 0.000 1.062 175 D CA -0.296 53.820 54.000 0.192 0.000 0.891 175 D CB 1.688 42.597 40.800 0.182 0.000 1.186 175 D HN 0.059 nan 8.370 nan 0.000 0.432 176 E N 0.967 121.300 120.200 0.221 0.000 2.268 176 E HA -0.111 -17.242 4.350 -35.802 0.000 0.195 176 E C 1.300 178.046 176.600 0.243 0.000 0.995 176 E CA 0.377 56.909 56.400 0.220 0.000 0.836 176 E CB 0.066 29.857 29.700 0.153 0.000 0.763 176 E HN 0.656 nan 8.360 nan 0.000 0.491 177 W N 1.649 123.020 121.300 0.118 0.000 2.381 177 W HA -0.143 -16.965 4.660 -35.802 0.000 0.301 177 W C 1.645 178.217 176.519 0.088 0.000 1.205 177 W CA 1.577 58.989 57.345 0.112 0.000 1.285 177 W CB -0.049 29.461 29.460 0.083 0.000 1.133 177 W HN 0.013 nan 8.180 nan 0.000 0.521 178 T N 1.143 115.793 114.554 0.161 0.000 2.821 178 T HA -0.243 -17.374 4.350 -35.802 0.000 0.267 178 T C 1.721 176.334 174.700 -0.146 0.000 1.046 178 T CA 1.731 63.781 62.100 -0.085 0.000 1.139 178 T CB -0.361 68.389 68.868 -0.197 0.000 0.871 178 T HN 0.267 nan 8.240 nan 0.000 0.454 179 Q N 0.230 120.093 119.800 0.105 0.000 2.061 179 Q HA -0.090 -17.231 4.340 -35.802 0.000 0.204 179 Q C 2.355 178.520 176.000 0.275 0.000 0.984 179 Q CA 1.212 57.177 55.803 0.270 0.000 0.846 179 Q CB -0.400 28.604 28.738 0.443 0.000 0.902 179 Q HN 0.313 nan 8.270 nan 0.000 0.421 180 L N 1.165 122.521 121.223 0.222 0.000 2.046 180 L HA -0.201 -17.342 4.340 -35.802 0.000 0.208 180 L C 1.656 178.600 176.870 0.123 0.000 1.077 180 L CA 1.963 56.910 54.840 0.179 0.000 0.747 180 L CB -0.495 41.468 42.059 -0.159 0.000 0.896 180 L HN 0.127 nan 8.230 nan 0.000 0.432 181 D N -1.146 119.167 120.400 -0.144 0.000 2.104 181 D HA -0.258 -17.099 4.640 -35.802 0.000 0.194 181 D C 2.159 178.402 176.300 -0.095 0.000 0.994 181 D CA 1.532 55.458 54.000 -0.124 0.000 0.830 181 D CB -0.054 40.624 40.800 -0.203 0.000 0.959 181 D HN 0.285 nan 8.370 nan 0.000 0.452 182 M N -0.782 118.735 119.600 -0.138 0.000 2.159 182 M HA -0.041 -17.043 4.480 -35.802 0.000 0.263 182 M C 1.714 177.878 176.300 -0.227 0.000 1.063 182 M CA 1.033 56.228 55.300 -0.175 0.000 1.110 182 M CB -0.502 32.070 32.600 -0.048 0.000 1.374 182 M HN 0.154 nan 8.290 nan 0.000 0.411 183 F N -0.506 119.250 119.950 -0.323 0.000 2.075 183 F HA -0.266 -17.219 4.527 -35.801 0.000 0.297 183 F C 1.727 177.295 175.800 -0.386 0.000 1.113 183 F CA 1.848 59.515 58.000 -0.555 0.000 1.218 183 F CB -0.805 37.901 39.000 -0.491 0.000 0.984 183 F HN 0.158 nan 8.300 nan 0.000 0.472 184 Y N 0.362 120.659 120.300 -0.004 0.000 2.207 184 Y HA -0.269 -17.201 4.550 -35.802 0.000 0.287 184 Y C 2.797 178.578 175.900 -0.199 0.000 1.156 184 Y CA 1.847 59.945 58.100 -0.002 0.000 1.182 184 Y CB -0.531 37.995 38.460 0.109 0.000 0.979 184 Y HN 0.079 nan 8.280 nan 0.000 0.521 185 R N 0.683 121.006 120.500 -0.295 0.000 2.070 185 R HA -0.229 -17.370 4.340 -35.802 0.000 0.233 185 R C 2.016 178.040 176.300 -0.460 0.000 1.137 185 R CA 2.070 57.708 56.100 -0.771 0.000 0.945 185 R CB -0.587 29.137 30.300 -0.961 0.000 0.845 185 R HN 0.408 nan 8.270 nan 0.000 0.430 186 N N -0.817 117.618 118.700 -0.440 0.000 2.149 186 N HA -0.227 -16.968 4.740 -35.802 0.000 0.188 186 N C 1.488 176.946 175.510 -0.087 0.000 1.019 186 N CA 1.336 54.175 53.050 -0.353 0.000 0.857 186 N CB -0.190 37.985 38.487 -0.520 0.000 0.997 186 N HN 0.339 nan 8.380 nan 0.000 0.426 187 W N 1.582 122.668 121.300 -0.356 0.000 2.409 187 W HA 0.130 -16.691 4.660 -35.801 0.000 0.299 187 W C 2.249 178.731 176.519 -0.062 0.000 1.203 187 W CA 1.219 58.492 57.345 -0.119 0.000 1.298 187 W CB -0.949 28.338 29.460 -0.288 0.000 1.127 187 W HN 0.118 nan 8.180 nan 0.000 0.528 188 A N 0.330 123.205 122.820 0.092 0.000 1.902 188 A HA -0.185 -17.346 4.320 -35.802 0.000 0.217 188 A C 2.223 179.817 177.584 0.017 0.000 1.181 188 A CA 1.821 53.900 52.037 0.070 0.000 0.623 188 A CB -1.078 18.111 19.000 0.315 0.000 0.818 188 A HN 0.303 nan 8.150 nan 0.000 0.443 189 L N -0.617 120.526 121.223 -0.134 0.000 2.013 189 L HA -0.266 -17.407 4.340 -35.802 0.000 0.212 189 L C 2.650 179.285 176.870 -0.392 0.000 1.073 189 L CA 2.022 56.532 54.840 -0.551 0.000 0.753 189 L CB -0.397 40.776 42.059 -1.476 0.000 0.890 189 L HN 0.366 nan 8.230 nan 0.000 0.432 190 K N -0.656 119.656 120.400 -0.147 0.000 2.057 190 K HA -0.144 -17.306 4.320 -35.802 0.000 0.206 190 K C 2.078 178.780 176.600 0.170 0.000 1.050 190 K CA 1.012 57.403 56.287 0.174 0.000 0.935 190 K CB -0.072 32.539 32.500 0.186 0.000 0.715 190 K HN 0.221 nan 8.250 nan 0.000 0.439 191 E N 0.660 120.922 120.200 0.102 0.000 2.153 191 E HA -0.150 -17.281 4.350 -35.802 0.000 0.194 191 E C 2.121 178.751 176.600 0.050 0.000 0.988 191 E CA 1.451 57.881 56.400 0.049 0.000 0.811 191 E CB -0.255 29.411 29.700 -0.057 0.000 0.746 191 E HN 0.319 nan 8.360 nan 0.000 0.466 192 S N 0.594 116.344 115.700 0.084 0.000 2.368 192 S HA -0.182 -17.193 4.470 -35.802 0.000 0.225 192 S C 2.055 176.752 174.600 0.162 0.000 1.030 192 S CA 1.022 59.300 58.200 0.131 0.000 0.999 192 S CB -0.681 62.636 63.200 0.196 0.000 0.844 192 S HN 0.259 nan 8.310 nan 0.000 0.459 193 F N 2.143 122.125 119.950 0.054 0.000 2.113 193 F HA 0.125 -16.829 4.527 -35.803 0.000 0.297 193 F C 1.969 177.622 175.800 -0.245 0.000 1.103 193 F CA 1.116 59.033 58.000 -0.137 0.000 1.248 193 F CB -0.411 38.524 39.000 -0.108 0.000 0.999 193 F HN 0.164 nan 8.300 nan 0.000 0.475 194 I N 0.431 120.910 120.570 -0.152 0.000 2.226 194 I HA -0.327 -17.639 4.170 -35.802 0.000 0.245 194 I C 2.246 178.211 176.117 -0.252 0.000 1.100 194 I CA 1.611 62.731 61.300 -0.299 0.000 1.374 194 I CB -0.436 37.492 38.000 -0.119 0.000 1.057 194 I HN 0.095 nan 8.210 nan 0.000 0.413 195 K N 0.625 120.944 120.400 -0.135 0.000 2.148 195 K HA -0.059 -17.221 4.320 -35.802 0.000 0.204 195 K C 2.236 178.765 176.600 -0.118 0.000 1.050 195 K CA 1.234 57.465 56.287 -0.094 0.000 0.942 195 K CB -0.222 32.258 32.500 -0.034 0.000 0.724 195 K HN 0.298 nan 8.250 nan 0.000 0.446 196 A N 1.912 124.650 122.820 -0.137 0.000 1.902 196 A HA -0.132 -17.293 4.320 -35.802 0.000 0.217 196 A C 2.125 179.644 177.584 -0.109 0.000 1.181 196 A CA 1.495 53.492 52.037 -0.067 0.000 0.623 196 A CB -0.635 18.418 19.000 0.089 0.000 0.818 196 A HN 0.464 nan 8.150 nan 0.000 0.443 197 I N -4.717 115.665 120.570 -0.313 0.000 3.728 197 I HA 0.446 -16.865 4.170 -35.802 0.000 0.307 197 I C 1.255 177.255 176.117 -0.194 0.000 1.276 197 I CA 0.699 61.836 61.300 -0.272 0.000 1.285 197 I CB -0.069 37.626 38.000 -0.510 0.000 1.038 197 I HN 0.385 nan 8.210 nan 0.000 0.445 198 G N 2.072 110.762 108.800 -0.183 0.000 2.143 198 G HA2 -0.280 -17.801 3.960 -35.802 0.000 0.248 198 G HA3 -0.280 -17.801 3.960 -35.802 0.000 0.248 198 G C 0.759 175.607 174.900 -0.086 0.000 0.991 198 G CA 0.560 45.593 45.100 -0.112 0.000 0.689 198 G HN 0.684 nan 8.290 nan 0.000 0.522 199 V N -2.450 117.388 119.914 -0.126 0.000 2.788 199 V HA 0.498 -16.863 4.120 -35.802 0.000 0.251 199 V C 2.326 178.434 176.094 0.023 0.000 1.068 199 V CA 1.630 63.904 62.300 -0.044 0.000 1.090 199 V CB -0.655 31.128 31.823 -0.066 0.000 0.710 199 V HN 2.325 nan 8.190 nan 0.000 0.467 200 G N 1.152 109.951 108.800 -0.002 0.000 2.556 200 G HA2 -0.333 -17.854 3.960 -35.802 0.000 0.283 200 G HA3 -0.333 -17.854 3.960 -35.802 0.000 0.283 200 G C 0.443 175.402 174.900 0.098 0.000 1.177 200 G CA 0.502 45.628 45.100 0.043 0.000 0.978 200 G HN 0.545 nan 8.290 nan 0.000 0.554 201 L N 1.186 122.468 121.223 0.100 0.000 2.249 201 L HA 0.288 -16.853 4.340 -35.802 0.000 0.207 201 L C 3.012 179.953 176.870 0.119 0.000 1.090 201 L CA 1.298 56.203 54.840 0.110 0.000 0.802 201 L CB -0.485 41.627 42.059 0.088 0.000 0.947 201 L HN 0.687 nan 8.230 nan 0.000 0.453 202 G N -0.629 108.240 108.800 0.114 0.000 2.920 202 G HA2 -0.098 -17.619 3.960 -35.802 0.000 0.208 202 G HA3 -0.098 -17.619 3.960 -35.802 0.000 0.208 202 G C 0.304 175.262 174.900 0.096 0.000 1.159 202 G CA -0.350 44.802 45.100 0.087 0.000 0.784 202 G HN 0.087 nan 8.290 nan 0.000 0.535 203 F N 1.430 121.393 119.950 0.021 0.000 2.495 203 F HA 0.381 -16.572 4.527 -35.800 0.000 0.365 203 F C 0.505 176.308 175.800 0.005 0.000 1.090 203 F CA -1.045 56.967 58.000 0.020 0.000 1.235 203 F CB 0.981 40.003 39.000 0.037 0.000 1.119 203 F HN -0.031 nan 8.300 nan 0.000 0.562 204 E N 4.932 124.773 120.200 -0.598 0.000 2.129 204 E HA 0.155 -16.976 4.350 -35.802 0.000 0.283 204 E C 0.460 176.895 176.600 -0.275 0.000 1.080 204 E CA -0.033 56.148 56.400 -0.364 0.000 0.867 204 E CB 0.491 29.973 29.700 -0.363 0.000 1.056 204 E HN 0.668 nan 8.360 nan 0.000 0.404 205 L N 3.924 125.101 121.223 -0.076 0.000 2.191 205 L HA -0.146 -17.287 4.340 -35.802 0.000 0.212 205 L C 1.999 178.771 176.870 -0.164 0.000 1.103 205 L CA 1.245 56.049 54.840 -0.060 0.000 0.769 205 L CB -0.648 41.276 42.059 -0.226 0.000 0.908 205 L HN 0.598 nan 8.230 nan 0.000 0.438 206 Q N 0.126 119.814 119.800 -0.186 0.000 2.234 206 Q HA -0.197 -17.338 4.340 -35.802 0.000 0.206 206 Q C 2.223 178.146 176.000 -0.128 0.000 0.980 206 Q CA 1.522 57.230 55.803 -0.157 0.000 0.869 206 Q CB -0.104 28.557 28.738 -0.127 0.000 0.912 206 Q HN 0.393 nan 8.270 nan 0.000 0.436 207 R N -0.818 119.598 120.500 -0.140 0.000 2.189 207 R HA 0.026 -17.116 4.340 -35.802 0.000 0.223 207 R C 0.018 176.283 176.300 -0.059 0.000 1.092 207 R CA 0.377 56.414 56.100 -0.105 0.000 0.989 207 R CB -0.146 30.048 30.300 -0.176 0.000 0.876 207 R HN 0.212 nan 8.270 nan 0.000 0.457 208 L N 1.252 122.441 121.223 -0.056 0.000 2.275 208 L HA 0.305 -16.836 4.340 -35.802 0.000 0.288 208 L C -0.277 176.488 176.870 -0.176 0.000 1.046 208 L CA -0.379 54.357 54.840 -0.174 0.000 0.805 208 L CB 1.456 43.446 42.059 -0.115 0.000 1.193 208 L HN 0.008 nan 8.230 nan 0.000 0.426 209 E N 3.201 123.255 120.200 -0.242 0.000 2.185 209 E HA 0.418 -16.713 4.350 -35.802 0.000 0.261 209 E C -1.525 174.938 176.600 -0.228 0.000 0.879 209 E CA -0.577 55.735 56.400 -0.147 0.000 0.756 209 E CB 1.111 30.749 29.700 -0.103 0.000 1.152 209 E HN 0.301 nan 8.360 nan 0.000 0.416 210 F N 2.515 122.415 119.950 -0.082 0.000 2.408 210 F HA 0.212 -16.743 4.527 -35.803 0.000 0.344 210 F C 0.492 176.275 175.800 -0.028 0.000 1.112 210 F CA -0.625 57.323 58.000 -0.087 0.000 1.096 210 F CB 1.223 40.111 39.000 -0.186 0.000 1.129 210 F HN 0.377 nan 8.300 nan 0.000 0.486 211 D N 4.247 124.774 120.400 0.211 0.000 2.456 211 D HA 0.210 -16.631 4.640 -35.802 0.000 0.219 211 D C -0.819 175.567 176.300 0.144 0.000 1.126 211 D CA -0.441 53.648 54.000 0.148 0.000 0.890 211 D CB 0.402 41.312 40.800 0.185 0.000 1.025 211 D HN 0.175 nan 8.370 nan 0.000 0.511 212 L N 2.710 123.984 121.223 0.085 0.000 2.500 212 L HA 0.209 -16.932 4.340 -35.802 0.000 0.272 212 L C 0.519 177.422 176.870 0.055 0.000 1.149 212 L CA 0.396 55.265 54.840 0.049 0.000 0.897 212 L CB 0.738 42.785 42.059 -0.020 0.000 1.178 212 L HN 0.231 nan 8.230 nan 0.000 0.473 213 S N 5.399 121.144 115.700 0.076 0.000 2.575 213 S HA 0.757 -16.254 4.470 -35.802 0.000 0.278 213 S C -2.762 171.885 174.600 0.078 0.000 1.139 213 S CA -1.188 57.058 58.200 0.077 0.000 0.954 213 S CB 1.831 65.094 63.200 0.105 0.000 1.054 213 S HN 0.318 nan 8.310 nan 0.000 0.483 214 P HA 0.315 nan 4.420 nan 0.000 0.278 214 P C 0.584 177.858 177.300 -0.043 0.000 1.258 214 P CA -0.622 62.482 63.100 0.006 0.000 0.811 214 P CB 0.669 32.380 31.700 0.020 0.000 1.063 215 L N -0.128 121.107 121.223 0.020 0.000 2.275 215 L HA 0.045 -17.097 4.340 -35.802 0.000 0.215 215 L C 1.097 177.980 176.870 0.021 0.000 1.119 215 L CA 1.620 56.508 54.840 0.079 0.000 0.790 215 L CB -1.058 41.114 42.059 0.189 0.000 0.919 215 L HN 0.491 nan 8.230 nan 0.000 0.443 216 N N -0.323 118.351 118.700 -0.043 0.000 2.296 216 N HA 0.372 -16.369 4.740 -35.802 0.000 0.294 216 N C -1.412 173.984 175.510 -0.190 0.000 1.033 216 N CA -0.384 52.616 53.050 -0.083 0.000 0.839 216 N CB 1.706 40.189 38.487 -0.007 0.000 1.395 216 N HN -0.080 nan 8.380 nan 0.000 0.479 217 L N 1.832 122.933 121.223 -0.204 0.000 2.329 217 L HA 0.448 -16.693 4.340 -35.802 0.000 0.279 217 L C -0.309 176.582 176.870 0.035 0.000 1.014 217 L CA -1.033 53.642 54.840 -0.274 0.000 0.814 217 L CB 1.593 43.515 42.059 -0.228 0.000 1.257 217 L HN 0.304 nan 8.230 nan 0.000 0.424 218 D N 2.482 123.023 120.400 0.235 0.000 2.302 218 D HA 0.359 -16.482 4.640 -35.802 0.000 0.248 218 D C 0.239 176.659 176.300 0.200 0.000 1.094 218 D CA -0.161 53.965 54.000 0.210 0.000 0.897 218 D CB 1.666 42.600 40.800 0.223 0.000 1.200 218 D HN 0.250 nan 8.370 nan 0.000 0.429 219 I N 1.363 122.004 120.570 0.117 0.000 2.710 219 I HA 0.108 -17.203 4.170 -35.802 0.000 0.286 219 I C 1.766 177.933 176.117 0.083 0.000 1.181 219 I CA 0.833 62.184 61.300 0.084 0.000 1.430 219 I CB 0.363 38.384 38.000 0.036 0.000 1.367 219 I HN 0.711 nan 8.210 nan 0.000 0.577 220 G N 4.094 112.939 108.800 0.074 0.000 2.383 220 G HA2 -0.247 -17.768 3.960 -35.802 0.000 0.229 220 G HA3 -0.247 -17.768 3.960 -35.802 0.000 0.229 220 G C 0.379 175.324 174.900 0.076 0.000 1.089 220 G CA -0.358 44.779 45.100 0.062 0.000 0.640 220 G HN 0.581 nan 8.290 nan 0.000 0.510 221 Q N 0.251 120.101 119.800 0.084 0.000 2.417 221 Q HA 0.525 -16.617 4.340 -35.802 0.000 0.241 221 Q C -0.149 175.847 176.000 -0.007 0.000 1.008 221 Q CA -0.006 55.786 55.803 -0.018 0.000 0.901 221 Q CB 1.853 30.511 28.738 -0.133 0.000 1.259 221 Q HN 0.281 nan 8.270 nan 0.000 0.489 222 V N 2.319 122.141 119.914 -0.153 0.000 2.459 222 V HA 0.359 -17.002 4.120 -35.802 0.000 0.295 222 V C -1.101 174.865 176.094 -0.213 0.000 1.029 222 V CA -0.666 61.612 62.300 -0.036 0.000 0.874 222 V CB 0.724 32.546 31.823 -0.001 0.000 0.985 222 V HN 0.592 nan 8.190 nan 0.000 0.438 223 Y N 2.842 123.207 120.300 0.108 0.000 2.468 223 Y HA 0.587 -16.343 4.550 -35.800 0.000 0.342 223 Y C 0.670 176.648 175.900 0.131 0.000 1.021 223 Y CA -0.805 57.364 58.100 0.116 0.000 1.079 223 Y CB 2.186 40.725 38.460 0.133 0.000 1.226 223 Y HN 0.347 nan 8.280 nan 0.000 0.460 224 K N 2.245 122.800 120.400 0.258 0.000 3.209 224 K HA 0.193 -16.968 4.320 -35.802 0.000 0.202 224 K C -0.529 176.197 176.600 0.209 0.000 1.109 224 K CA 0.199 56.612 56.287 0.210 0.000 0.968 224 K CB 0.655 33.230 32.500 0.126 0.000 0.732 224 K HN 0.891 nan 8.250 nan 0.000 0.450 225 E N -0.506 119.837 120.200 0.239 0.000 2.490 225 E HA 0.070 -17.061 4.350 -35.802 0.000 0.209 225 E C -0.094 176.634 176.600 0.213 0.000 0.971 225 E CA 0.080 56.602 56.400 0.202 0.000 0.988 225 E CB 0.761 30.573 29.700 0.187 0.000 1.029 225 E HN -0.039 nan 8.360 nan 0.000 0.496 226 T N 1.924 116.629 114.554 0.252 0.000 2.916 226 T HA 0.210 -16.921 4.350 -35.802 0.000 0.303 226 T C 0.058 174.954 174.700 0.327 0.000 1.025 226 T CA 0.249 62.504 62.100 0.257 0.000 1.142 226 T CB 0.522 69.528 68.868 0.229 0.000 0.947 226 T HN 0.006 nan 8.240 nan 0.000 0.544 227 R N 1.576 122.232 120.500 0.260 0.000 2.778 227 R HA 0.655 -16.486 4.340 -35.802 0.000 0.277 227 R C -1.043 175.259 176.300 0.004 0.000 0.977 227 R CA -1.041 55.168 56.100 0.182 0.000 0.950 227 R CB 1.432 31.791 30.300 0.098 0.000 1.165 227 R HN 0.347 nan 8.270 nan 0.000 0.474 228 L N 1.993 123.076 121.223 -0.232 0.000 2.322 228 L HA 0.521 -16.620 4.340 -35.802 0.000 0.281 228 L C -1.553 174.959 176.870 -0.596 0.000 1.014 228 L CA -0.128 54.291 54.840 -0.702 0.000 0.815 228 L CB 1.018 42.569 42.059 -0.847 0.000 1.247 228 L HN 0.453 nan 8.230 nan 0.000 0.421 229 F N 5.797 125.480 119.950 -0.444 0.000 2.426 229 F HA 0.511 -16.442 4.527 -35.800 0.000 0.348 229 F C -0.424 175.187 175.800 -0.316 0.000 1.124 229 F CA -0.616 57.221 58.000 -0.272 0.000 1.008 229 F CB 1.730 40.619 39.000 -0.186 0.000 1.139 229 F HN 0.338 nan 8.300 nan 0.000 0.452 230 L N 4.736 125.880 121.223 -0.131 0.000 2.296 230 L HA 0.471 -16.671 4.340 -35.802 0.000 0.286 230 L C 0.007 176.869 176.870 -0.013 0.000 1.023 230 L CA -0.258 54.510 54.840 -0.119 0.000 0.812 230 L CB 0.699 42.682 42.059 -0.127 0.000 1.223 230 L HN 0.613 nan 8.230 nan 0.000 0.421 231 D N 4.456 124.849 120.400 -0.011 0.000 2.737 231 D HA -0.220 -17.061 4.640 -35.802 0.000 0.233 231 D C 1.081 177.391 176.300 0.017 0.000 1.155 231 D CA 1.489 55.488 54.000 -0.001 0.000 0.667 231 D CB -1.189 39.618 40.800 0.012 0.000 1.060 231 D HN 1.240 nan 8.370 nan 0.000 0.427 232 G N -0.288 108.535 108.800 0.038 0.000 2.176 232 G HA2 -0.341 -17.862 3.960 -35.802 0.000 0.253 232 G HA3 -0.341 -17.862 3.960 -35.802 0.000 0.253 232 G C 0.050 175.044 174.900 0.156 0.000 0.979 232 G CA 0.483 45.621 45.100 0.064 0.000 0.641 232 G HN 0.581 nan 8.290 nan 0.000 0.530 233 E N 0.342 120.635 120.200 0.156 0.000 2.210 233 E HA 0.448 -16.683 4.350 -35.802 0.000 0.266 233 E C -0.083 176.524 176.600 0.012 0.000 0.883 233 E CA -0.757 55.727 56.400 0.140 0.000 0.761 233 E CB 0.970 30.706 29.700 0.061 0.000 1.156 233 E HN 0.300 nan 8.360 nan 0.000 0.412 234 E N 3.154 123.252 120.200 -0.169 0.000 2.493 234 E HA -0.081 -17.212 4.350 -35.802 0.000 0.255 234 E C -0.602 175.816 176.600 -0.303 0.000 0.999 234 E CA 0.213 56.189 56.400 -0.708 0.000 0.934 234 E CB 0.554 29.856 29.700 -0.664 0.000 0.940 234 E HN 0.328 nan 8.360 nan 0.000 0.473 235 E N 4.877 124.914 120.200 -0.272 0.000 1.856 235 E HA 0.007 -17.124 4.350 -35.802 0.000 0.263 235 E C 0.088 176.711 176.600 0.039 0.000 1.137 235 E CA 0.051 56.444 56.400 -0.012 0.000 1.007 235 E CB 0.626 30.386 29.700 0.099 0.000 1.117 235 E HN 0.460 nan 8.360 nan 0.000 0.438 236 K N 0.352 120.749 120.400 -0.005 0.000 2.365 236 K HA -0.071 -17.232 4.320 -35.802 0.000 0.199 236 K C 1.232 177.840 176.600 0.012 0.000 1.045 236 K CA 0.519 56.804 56.287 -0.005 0.000 0.962 236 K CB 0.427 32.913 32.500 -0.023 0.000 0.759 236 K HN 0.076 nan 8.250 nan 0.000 0.469 237 E N -0.575 119.636 120.200 0.018 0.000 2.481 237 E HA -0.039 -17.170 4.350 -35.802 0.000 0.195 237 E C -0.472 175.995 176.600 -0.222 0.000 1.047 237 E CA 0.302 56.638 56.400 -0.106 0.000 0.867 237 E CB -0.127 29.479 29.700 -0.155 0.000 0.858 237 E HN 0.305 nan 8.360 nan 0.000 0.513 238 W N 0.127 121.397 121.300 -0.051 0.000 2.478 238 W HA 0.682 -16.137 4.660 -35.798 0.000 0.318 238 W C 0.138 176.525 176.519 -0.220 0.000 1.062 238 W CA -0.631 56.627 57.345 -0.144 0.000 1.210 238 W CB 1.374 30.817 29.460 -0.029 0.000 1.325 238 W HN 0.067 nan 8.180 nan 0.000 0.496 239 A N 2.956 125.679 122.820 -0.162 0.000 2.354 239 A HA 0.937 -16.224 4.320 -35.802 0.000 0.321 239 A C -1.854 175.418 177.584 -0.520 0.000 1.125 239 A CA -0.625 51.322 52.037 -0.150 0.000 0.799 239 A CB 0.886 19.856 19.000 -0.050 0.000 1.293 239 A HN 0.467 nan 8.150 nan 0.000 0.452 240 F N 0.272 120.361 119.950 0.232 0.000 2.536 240 F HA 0.381 -16.570 4.527 -35.797 0.000 0.322 240 F C 0.049 175.954 175.800 0.176 0.000 1.144 240 F CA -0.196 57.939 58.000 0.226 0.000 0.924 240 F CB 2.299 41.459 39.000 0.267 0.000 1.181 240 F HN 0.576 nan 8.300 nan 0.000 0.438 241 E N 3.116 123.475 120.200 0.265 0.000 2.134 241 E HA 0.368 -16.763 4.350 -35.802 0.000 0.278 241 E C -0.990 175.736 176.600 0.211 0.000 0.959 241 E CA -0.700 55.822 56.400 0.204 0.000 0.783 241 E CB 1.621 31.390 29.700 0.114 0.000 1.095 241 E HN 0.575 nan 8.360 nan 0.000 0.399 242 E N 1.649 122.001 120.200 0.252 0.000 2.176 242 E HA 0.427 -16.704 4.350 -35.802 0.000 0.267 242 E C -1.116 175.622 176.600 0.230 0.000 0.893 242 E CA -0.641 55.893 56.400 0.222 0.000 0.761 242 E CB 1.945 31.917 29.700 0.453 0.000 1.133 242 E HN 0.246 nan 8.360 nan 0.000 0.409 243 S N 2.360 118.039 115.700 -0.034 0.000 2.571 243 S HA 0.287 -16.724 4.470 -35.802 0.000 0.284 243 S C -0.680 173.882 174.600 -0.063 0.000 1.128 243 S CA -0.970 57.266 58.200 0.060 0.000 0.970 243 S CB 1.435 64.689 63.200 0.090 0.000 1.039 243 S HN 0.311 nan 8.310 nan 0.000 0.485 244 K N 2.636 123.111 120.400 0.125 0.000 2.284 244 K HA 0.288 -16.873 4.320 -35.802 0.000 0.287 244 K C 1.212 177.797 176.600 -0.025 0.000 1.081 244 K CA -0.268 56.078 56.287 0.097 0.000 0.910 244 K CB 0.369 32.958 32.500 0.148 0.000 1.088 244 K HN 0.705 nan 8.250 nan 0.000 0.478 245 I N -0.771 119.706 120.570 -0.155 0.000 2.584 245 I HA -0.038 -17.349 4.170 -35.802 0.000 0.255 245 I C 0.405 176.397 176.117 -0.209 0.000 1.145 245 I CA 0.592 61.730 61.300 -0.269 0.000 1.462 245 I CB 0.018 37.666 38.000 -0.587 0.000 1.102 245 I HN 0.475 nan 8.210 nan 0.000 0.433 246 D N 0.306 120.626 120.400 -0.134 0.000 2.867 246 D HA 0.296 -16.545 4.640 -35.802 0.000 0.308 246 D C 0.986 177.215 176.300 -0.118 0.000 1.202 246 D CA 0.317 54.268 54.000 -0.081 0.000 1.035 246 D CB 0.646 41.440 40.800 -0.010 0.000 1.427 246 D HN -0.058 nan 8.370 nan 0.000 0.570 247 E N -1.283 118.703 120.200 -0.356 0.000 2.347 247 E HA -0.099 -17.230 4.350 -35.802 0.000 0.196 247 E C 1.192 177.648 176.600 -0.239 0.000 1.008 247 E CA 1.420 57.599 56.400 -0.369 0.000 0.852 247 E CB -0.961 28.486 29.700 -0.422 0.000 0.783 247 E HN 0.564 nan 8.360 nan 0.000 0.505 248 H N -1.895 117.283 119.070 0.179 0.000 2.986 248 H HA 0.265 -16.659 4.556 -35.801 0.000 0.267 248 H C -0.340 174.899 175.328 -0.148 0.000 1.072 248 H CA -0.062 56.019 56.048 0.056 0.000 1.202 248 H CB 0.221 29.998 29.762 0.025 0.000 1.535 248 H HN 0.505 nan 8.280 nan 0.000 0.522 249 H N 0.126 119.244 119.070 0.080 0.000 2.547 249 H HA 0.351 -16.574 4.556 -35.801 0.000 0.342 249 H C -1.380 173.958 175.328 0.017 0.000 1.048 249 H CA -0.688 55.379 56.048 0.032 0.000 1.204 249 H CB 1.629 31.374 29.762 -0.027 0.000 1.493 249 H HN 0.078 nan 8.280 nan 0.000 0.511 250 F N 3.544 123.489 119.950 -0.009 0.000 2.495 250 F HA 0.643 -16.310 4.527 -35.799 0.000 0.327 250 F C -1.338 174.421 175.800 -0.070 0.000 1.103 250 F CA -0.786 57.189 58.000 -0.042 0.000 0.949 250 F CB 1.058 40.038 39.000 -0.032 0.000 1.142 250 F HN 0.294 nan 8.300 nan 0.000 0.457 251 V N 4.958 124.223 119.914 -1.082 0.000 2.604 251 V HA 0.837 -16.524 4.120 -35.802 0.000 0.305 251 V C -0.501 174.994 176.094 -0.998 0.000 1.043 251 V CA -0.732 61.078 62.300 -0.817 0.000 0.888 251 V CB 1.359 32.788 31.823 -0.656 0.000 0.995 251 V HN 0.998 nan 8.190 nan 0.000 0.429 252 A N 3.986 126.525 122.820 -0.469 0.000 2.343 252 A HA 0.888 -16.273 4.320 -35.802 0.000 0.316 252 A C -1.030 176.586 177.584 0.054 0.000 1.104 252 A CA -0.566 51.393 52.037 -0.129 0.000 0.768 252 A CB 1.710 20.752 19.000 0.071 0.000 1.213 252 A HN 0.676 nan 8.150 nan 0.000 0.456 253 V N 1.746 121.749 119.914 0.149 0.000 2.487 253 V HA 0.696 -16.665 4.120 -35.802 0.000 0.298 253 V C 0.388 176.609 176.094 0.210 0.000 1.028 253 V CA -0.332 62.063 62.300 0.159 0.000 0.860 253 V CB 1.535 33.430 31.823 0.120 0.000 0.991 253 V HN 1.218 nan 8.190 nan 0.000 0.427 254 A N 6.080 129.031 122.820 0.219 0.000 2.305 254 A HA 0.937 -16.224 4.320 -35.802 0.000 0.322 254 A C -0.962 176.738 177.584 0.193 0.000 1.187 254 A CA -0.458 51.694 52.037 0.193 0.000 0.825 254 A CB 0.725 19.963 19.000 0.395 0.000 1.164 254 A HN 0.794 nan 8.150 nan 0.000 0.498 255 L N 2.292 123.562 121.223 0.079 0.000 2.439 255 L HA 0.560 -16.581 4.340 -35.802 0.000 0.270 255 L C 0.024 176.635 176.870 -0.432 0.000 0.972 255 L CA -0.313 54.465 54.840 -0.104 0.000 0.836 255 L CB 2.041 44.017 42.059 -0.139 0.000 1.255 255 L HN 0.868 nan 8.230 nan 0.000 0.404 256 R N 2.302 122.302 120.500 -0.832 0.000 2.589 256 R HA 0.596 -16.545 4.340 -35.802 0.000 0.293 256 R C -0.718 175.233 176.300 -0.582 0.000 0.963 256 R CA -0.752 54.666 56.100 -1.136 0.000 0.905 256 R CB 1.537 30.746 30.300 -1.819 0.000 1.144 256 R HN 0.389 nan 8.270 nan 0.000 0.459 277 R N 0.540 120.985 120.500 -0.090 0.000 2.472 277 R HA 0.442 -16.699 4.340 -35.802 0.000 0.279 277 R C 0.184 176.389 176.300 -0.158 0.000 0.953 277 R CA -0.082 55.935 56.100 -0.138 0.000 1.088 277 R CB 0.332 30.575 30.300 -0.094 0.000 1.197 277 R HN 0.531 nan 8.270 nan 0.000 0.536 278 Q N 0.372 120.118 119.800 -0.090 0.000 2.352 278 Q HA 0.151 -16.990 4.340 -35.802 0.000 0.260 278 Q C -0.611 175.348 176.000 -0.068 0.000 0.976 278 Q CA 0.013 55.803 55.803 -0.023 0.000 0.881 278 Q CB 0.549 29.297 28.738 0.018 0.000 1.235 278 Q HN -0.038 nan 8.270 nan 0.000 0.419 279 F N 0.800 120.756 119.950 0.009 0.000 2.518 279 F HA 0.048 -16.899 4.527 -35.790 0.000 0.359 279 F C 0.850 176.692 175.800 0.070 0.000 1.118 279 F CA 0.454 58.480 58.000 0.043 0.000 1.287 279 F CB 0.896 39.897 39.000 0.002 0.000 1.132 279 F HN 0.278 nan 8.300 nan 0.000 0.587 280 T N 5.236 119.960 114.554 0.282 0.000 2.771 280 T HA 0.435 -16.696 4.350 -35.802 0.000 0.281 280 T C -0.185 174.637 174.700 0.205 0.000 0.982 280 T CA -0.535 61.688 62.100 0.206 0.000 0.978 280 T CB 0.565 69.545 68.868 0.188 0.000 0.930 280 T HN 0.129 nan 8.240 nan 0.000 0.447 281 I N 4.870 125.518 120.570 0.131 0.000 2.325 281 I HA 0.318 -16.993 4.170 -35.802 0.000 0.291 281 I C 0.267 176.418 176.117 0.056 0.000 1.019 281 I CA -0.482 60.893 61.300 0.125 0.000 1.302 281 I CB 0.319 38.385 38.000 0.109 0.000 1.401 281 I HN 0.464 nan 8.210 nan 0.000 0.485 282 L N 6.454 127.719 121.223 0.070 0.000 2.375 282 L HA 0.412 -16.729 4.340 -35.802 0.000 0.268 282 L C 0.283 177.238 176.870 0.141 0.000 1.058 282 L CA -0.800 54.049 54.840 0.015 0.000 0.803 282 L CB 1.211 43.208 42.059 -0.104 0.000 1.212 282 L HN 0.638 nan 8.230 nan 0.000 0.451 283 N N -0.534 118.223 118.700 0.095 0.000 2.741 283 N HA 0.180 -16.561 4.740 -35.802 0.000 0.310 283 N C 0.340 175.991 175.510 0.234 0.000 1.295 283 N CA -0.710 52.453 53.050 0.188 0.000 0.893 283 N CB 0.337 38.881 38.487 0.095 0.000 1.247 283 N HN 0.489 nan 8.380 nan 0.000 0.596 284 F N 0.466 120.475 119.950 0.100 0.000 2.171 284 F HA -0.004 -16.957 4.527 -35.800 0.000 0.300 284 F C 1.216 176.962 175.800 -0.091 0.000 1.090 284 F CA 1.407 59.341 58.000 -0.110 0.000 1.293 284 F CB -0.646 38.346 39.000 -0.014 0.000 1.013 284 F HN 0.541 nan 8.300 nan 0.000 0.486 285 N N 0.469 119.099 118.700 -0.117 0.000 2.120 285 N HA -0.188 -16.929 4.740 -35.802 0.000 0.188 285 N C 1.366 176.707 175.510 -0.282 0.000 1.024 285 N CA 1.589 54.500 53.050 -0.231 0.000 0.852 285 N CB -0.412 38.026 38.487 -0.082 0.000 1.003 285 N HN 0.247 nan 8.380 nan 0.000 0.424 286 D N 0.682 120.953 120.400 -0.214 0.000 2.104 286 D HA -0.114 -16.955 4.640 -35.802 0.000 0.194 286 D C 1.959 178.068 176.300 -0.319 0.000 0.994 286 D CA 0.764 54.614 54.000 -0.249 0.000 0.830 286 D CB -0.440 40.218 40.800 -0.237 0.000 0.959 286 D HN 0.260 nan 8.370 nan 0.000 0.452 287 L N -0.004 121.001 121.223 -0.363 0.000 2.083 287 L HA -0.109 -17.250 4.340 -35.802 0.000 0.209 287 L C 2.038 178.696 176.870 -0.352 0.000 1.083 287 L CA 0.763 55.385 54.840 -0.364 0.000 0.752 287 L CB -0.323 41.452 42.059 -0.473 0.000 0.899 287 L HN 0.055 nan 8.230 nan 0.000 0.433 288 M N -0.335 118.930 119.600 -0.558 0.000 2.628 288 M HA 0.001 -17.000 4.480 -35.802 0.000 0.232 288 M C 2.338 178.360 176.300 -0.464 0.000 1.128 288 M CA 0.530 55.476 55.300 -0.590 0.000 1.040 288 M CB -0.903 31.230 32.600 -0.778 0.000 1.608 288 M HN 0.318 nan 8.290 nan 0.000 0.507 289 S N -0.179 115.319 115.700 -0.335 0.000 2.370 289 S HA -0.095 -17.106 4.470 -35.802 0.000 0.226 289 S C 1.706 176.156 174.600 -0.250 0.000 1.033 289 S CA 1.650 59.701 58.200 -0.250 0.000 1.011 289 S CB -0.356 62.736 63.200 -0.180 0.000 0.852 289 S HN 0.432 nan 8.310 nan 0.000 0.457 290 S N 1.364 116.913 115.700 -0.251 0.000 2.554 290 S HA 0.642 -16.369 4.470 -35.802 0.000 0.226 290 S C 0.616 174.796 174.600 -0.699 0.000 0.980 290 S CA -0.012 58.054 58.200 -0.225 0.000 0.939 290 S CB 0.173 63.435 63.200 0.104 0.000 0.832 290 S HN 0.788 nan 8.310 nan 0.000 0.486 291 A N 1.438 123.531 122.820 -1.212 0.000 2.425 291 A HA 0.611 -16.550 4.320 -35.802 0.000 0.242 291 A C -0.118 176.758 177.584 -1.179 0.000 1.077 291 A CA -0.127 50.661 52.037 -2.082 0.000 0.781 291 A CB 0.491 18.649 19.000 -1.402 0.000 1.020 291 A HN 0.341 nan 8.150 nan 0.000 0.494 292 V N 3.450 122.670 119.914 -1.156 0.000 2.932 292 V HA 0.594 -16.767 4.120 -35.802 0.000 0.307 292 V C -2.641 173.319 176.094 -0.224 0.000 1.147 292 V CA -1.906 60.116 62.300 -0.464 0.000 0.951 292 V CB 2.669 34.329 31.823 -0.272 0.000 1.031 292 V HN 0.869 nan 8.190 nan 0.000 0.426 293 P HA 0.288 nan 4.420 nan 0.000 0.271 293 P C -0.012 177.299 177.300 0.019 0.000 1.218 293 P CA -0.056 63.020 63.100 -0.039 0.000 0.780 293 P CB 0.962 32.632 31.700 -0.050 0.000 0.901 294 M N -0.017 119.611 119.600 0.047 0.000 2.393 294 M HA 0.084 -16.917 4.480 -35.802 0.000 0.270 294 M C 0.524 176.837 176.300 0.020 0.000 1.127 294 M CA 0.522 55.856 55.300 0.057 0.000 1.104 294 M CB 0.528 33.187 32.600 0.099 0.000 1.523 294 M HN 0.372 nan 8.290 nan 0.000 0.546 295 T N -1.131 113.420 114.554 -0.005 0.000 2.907 295 T HA 0.595 -16.536 4.350 -35.802 0.000 0.292 295 T C -2.931 171.751 174.700 -0.030 0.000 1.043 295 T CA -1.994 60.093 62.100 -0.022 0.000 1.003 295 T CB 1.858 70.698 68.868 -0.046 0.000 1.084 295 T HN -0.222 nan 8.240 nan 0.000 0.483 296 P HA 0.154 nan 4.420 nan 0.000 0.269 296 P C -0.079 177.201 177.300 -0.033 0.000 1.217 296 P CA -0.356 62.732 63.100 -0.021 0.000 0.783 296 P CB 0.321 32.016 31.700 -0.008 0.000 0.898 297 E N 1.044 121.229 120.200 -0.025 0.000 2.414 297 E HA -0.030 -17.161 4.350 -35.802 0.000 0.263 297 E C -0.519 176.080 176.600 -0.001 0.000 1.000 297 E CA 0.212 56.598 56.400 -0.024 0.000 0.914 297 E CB 0.154 29.846 29.700 -0.014 0.000 0.948 297 E HN 0.251 nan 8.360 nan 0.000 0.444 298 D N 5.749 126.153 120.400 0.008 0.000 2.408 298 D HA 0.190 -16.651 4.640 -35.802 0.000 0.261 298 D C -1.942 174.481 176.300 0.205 0.000 1.190 298 D CA -2.189 51.860 54.000 0.081 0.000 0.910 298 D CB 1.349 42.158 40.800 0.017 0.000 1.097 298 D HN 0.230 nan 8.370 nan 0.000 0.522 299 P HA -0.098 nan 4.420 nan 0.000 0.230 299 P C 1.058 178.536 177.300 0.298 0.000 1.158 299 P CA 0.489 63.725 63.100 0.227 0.000 0.769 299 P CB 0.119 31.905 31.700 0.144 0.000 0.807 300 S N -1.706 114.163 115.700 0.282 0.000 2.555 300 S HA -0.028 -17.039 4.470 -35.802 0.000 0.230 300 S C 1.158 175.885 174.600 0.211 0.000 0.978 300 S CA 0.200 58.528 58.200 0.213 0.000 0.934 300 S CB -1.266 62.031 63.200 0.162 0.000 0.766 300 S HN -0.055 nan 8.310 nan 0.000 0.533 301 F N 1.113 121.202 119.950 0.231 0.000 2.664 301 F HA 0.445 -16.509 4.527 -35.802 0.000 0.301 301 F C 0.617 176.800 175.800 0.639 0.000 1.126 301 F CA -1.167 57.064 58.000 0.384 0.000 1.373 301 F CB 0.029 39.268 39.000 0.398 0.000 1.042 301 F HN 0.387 nan 8.300 nan 0.000 0.535 302 W N 0.788 122.278 121.300 0.317 0.000 2.689 302 W HA 0.247 -16.574 4.660 -35.803 0.000 0.340 302 W C -0.185 176.381 176.519 0.079 0.000 1.060 302 W CA -0.745 56.752 57.345 0.253 0.000 1.218 302 W CB 1.276 30.871 29.460 0.225 0.000 1.410 302 W HN -0.047 nan 8.180 nan 0.000 0.528 303 D N 2.142 122.183 120.400 -0.598 0.000 2.945 303 D HA -0.216 -17.057 4.640 -35.802 0.000 0.225 303 D C 0.942 177.033 176.300 -0.348 0.000 1.158 303 D CA 1.674 55.406 54.000 -0.447 0.000 0.805 303 D CB -1.491 39.171 40.800 -0.229 0.000 1.098 303 D HN 0.427 nan 8.370 nan 0.000 0.426 304 C N -1.987 117.014 119.300 -0.499 0.000 3.183 304 C HA 0.545 -16.476 4.460 -35.802 0.000 0.285 304 C C 0.478 174.918 174.990 -0.915 0.000 1.313 304 C CA -0.868 57.743 59.018 -0.678 0.000 1.711 304 C CB -0.923 26.349 27.740 -0.780 0.000 2.135 304 C HN 0.046 nan 8.230 nan 0.000 0.651 305 F N 0.649 120.328 119.950 -0.452 0.000 2.522 305 F HA 0.594 -16.359 4.527 -35.801 0.000 0.324 305 F C 0.730 176.042 175.800 -0.812 0.000 1.077 305 F CA -1.057 56.594 58.000 -0.582 0.000 0.944 305 F CB 0.444 39.073 39.000 -0.619 0.000 1.175 305 F HN 0.041 nan 8.300 nan 0.000 0.468 306 C N 1.867 120.810 119.300 -0.595 0.000 2.595 306 C HA 0.503 -16.519 4.460 -35.802 0.000 0.384 306 C C -0.306 174.299 174.990 -0.641 0.000 1.289 306 C CA -0.532 58.094 59.018 -0.654 0.000 2.372 306 C CB -0.290 26.856 27.740 -0.991 0.000 2.593 306 C HN 0.515 nan 8.230 nan 0.000 0.639 307 F N -0.061 119.910 119.950 0.034 0.000 2.540 307 F HA 0.339 -16.616 4.527 -35.802 0.000 0.317 307 F C 1.503 177.437 175.800 0.223 0.000 1.104 307 F CA -0.655 57.418 58.000 0.122 0.000 0.913 307 F CB 1.292 40.284 39.000 -0.013 0.000 1.170 307 F HN 0.700 nan 8.300 nan 0.000 0.450 308 T N -2.607 112.162 114.554 0.359 0.000 3.007 308 T HA -0.095 -17.226 4.350 -35.802 0.000 0.270 308 T C 1.213 175.993 174.700 0.133 0.000 1.107 308 T CA 1.193 63.404 62.100 0.184 0.000 1.118 308 T CB -0.245 68.625 68.868 0.003 0.000 0.889 308 T HN 0.513 nan 8.240 nan 0.000 0.506 309 E N 1.842 122.123 120.200 0.135 0.000 2.338 309 E HA -0.084 -17.215 4.350 -35.802 0.000 0.197 309 E C 2.144 178.785 176.600 0.069 0.000 1.007 309 E CA 1.015 57.454 56.400 0.065 0.000 0.849 309 E CB -0.164 29.544 29.700 0.013 0.000 0.774 309 E HN 0.896 nan 8.360 nan 0.000 0.506 310 E N 0.678 120.949 120.200 0.118 0.000 2.479 310 E HA 0.026 -17.105 4.350 -35.802 0.000 0.193 310 E C 0.617 177.270 176.600 0.087 0.000 1.049 310 E CA 0.078 56.533 56.400 0.092 0.000 0.870 310 E CB -0.170 29.592 29.700 0.104 0.000 0.944 310 E HN 0.359 nan 8.360 nan 0.000 0.492 311 I N -1.935 118.695 120.570 0.101 0.000 2.934 311 I HA 0.567 -16.744 4.170 -35.802 0.000 0.306 311 I C -2.835 173.314 176.117 0.053 0.000 1.110 311 I CA -3.259 58.093 61.300 0.087 0.000 1.019 311 I CB 2.035 40.114 38.000 0.133 0.000 1.227 311 I HN -0.308 nan 8.210 nan 0.000 0.434 312 P HA 0.402 nan 4.420 nan 0.000 0.285 312 P C -0.631 176.678 177.300 0.016 0.000 1.259 312 P CA -0.075 63.038 63.100 0.022 0.000 0.794 312 P CB 1.261 32.973 31.700 0.019 0.000 0.940 313 I N 4.542 125.114 120.570 0.002 0.000 2.363 313 I HA 0.181 -17.130 4.170 -35.802 0.000 0.292 313 I C 1.113 177.230 176.117 0.000 0.000 1.075 313 I CA 0.160 61.454 61.300 -0.010 0.000 1.333 313 I CB 0.015 38.002 38.000 -0.022 0.000 1.415 313 I HN 0.267 nan 8.210 nan 0.000 0.502 314 R N 3.021 123.523 120.500 0.004 0.000 2.831 314 R HA 0.447 -16.694 4.340 -35.802 0.000 0.266 314 R C 1.107 177.419 176.300 0.020 0.000 1.051 314 R CA -0.134 55.976 56.100 0.017 0.000 0.943 314 R CB 0.311 30.623 30.300 0.021 0.000 1.228 314 R HN 0.573 nan 8.270 nan 0.000 0.467 315 N N -0.432 118.285 118.700 0.029 0.000 2.585 315 N HA -0.309 -17.050 4.740 -35.802 0.000 0.230 315 N C 0.816 176.345 175.510 0.032 0.000 0.760 315 N CA 2.508 55.578 53.050 0.034 0.000 1.740 315 N CB -1.415 37.093 38.487 0.036 0.000 0.924 315 N HN 0.782 nan 8.380 nan 0.000 0.634 316 G N -3.732 105.083 108.800 0.025 0.000 3.069 316 G HA2 0.486 -17.035 3.960 -35.802 0.000 0.205 316 G HA3 0.486 -17.035 3.960 -35.802 0.000 0.205 316 G C 0.635 175.537 174.900 0.004 0.000 1.771 316 G CA 1.294 46.408 45.100 0.023 0.000 0.739 316 G HN 0.887 nan 8.290 nan 0.000 0.784 317 T N 0.996 115.538 114.554 -0.020 0.000 3.266 317 T HA 0.660 -16.471 4.350 -35.802 0.000 0.278 317 T C 0.241 174.877 174.700 -0.107 0.000 1.010 317 T CA 0.718 62.787 62.100 -0.052 0.000 0.909 317 T CB 0.138 68.972 68.868 -0.057 0.000 1.122 317 T HN 0.830 nan 8.240 nan 0.000 0.536 318 K N 0.000 120.354 120.400 -0.077 0.000 2.780 318 K HA 0.000 -17.161 4.320 -35.802 0.000 0.191 318 K CA 0.000 56.229 56.287 -0.096 0.000 0.838 318 K CB 0.000 32.390 32.500 -0.183 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543