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 2ae1_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGRWNLEGCT ALVTGGSRGI GYGIVEELAS LGASVYTcSR NQKELNDCLT DATA SEQUENCE QWRSKGFKVE ASVcDLSSRS ERQELMNTVA NHFHGKLNIL VNNAGIVIYK DATA SEQUENCE EAKDYTVEDY SLIMSINFEA AYHLSVLAHP FLKASERGNV VFISSVSGAL DATA SEQUENCE AVPYEAVYGA TKGAMDQLTR CLAFEWAKDN IRVNGVGPGV IATXXXXXXX DATA SEQUENCE QDPEQKENLN KLIDRCALRR MGEPKELAAM VAFLCFPAAS YVTGQIIYVD DATA SEQUENCE GGLMANCGF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.538 177.584 -0.076 0.000 1.274 2 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 2 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 3 G N -0.478 108.268 108.800 -0.090 0.000 2.599 3 G HA2 0.430 4.390 3.960 0.000 0.000 0.264 3 G HA3 0.430 4.390 3.960 0.000 0.000 0.264 3 G C 0.785 175.586 174.900 -0.166 0.000 1.200 3 G CA 0.308 45.348 45.100 -0.100 0.000 0.896 3 G HN 1.195 nan 8.290 nan 0.000 0.536 4 R N -0.538 119.857 120.500 -0.176 0.000 2.096 4 R HA -0.124 4.216 4.340 0.000 0.000 0.240 4 R C 0.980 176.956 176.300 -0.539 0.000 1.139 4 R CA 1.735 57.638 56.100 -0.329 0.000 0.952 4 R CB -0.198 29.908 30.300 -0.324 0.000 0.854 4 R HN 0.622 nan 8.270 nan 0.000 0.436 5 W N 1.313 122.410 121.300 -0.339 0.000 3.015 5 W HA 0.248 4.908 4.660 0.000 0.000 0.429 5 W C -0.572 175.172 176.519 -1.291 0.000 0.976 5 W CA -0.874 56.038 57.345 -0.723 0.000 2.086 5 W CB 0.172 29.439 29.460 -0.322 0.000 1.125 5 W HN 0.264 nan 8.180 nan 0.000 0.721 6 N N -1.170 117.047 118.700 -0.806 0.000 2.853 6 N HA 0.417 5.157 4.740 0.000 0.000 0.258 6 N C -0.921 174.491 175.510 -0.165 0.000 1.444 6 N CA -0.867 51.888 53.050 -0.493 0.000 0.837 6 N CB 0.880 39.257 38.487 -0.184 0.000 1.489 6 N HN -0.063 nan 8.380 nan 0.000 0.529 7 L N -0.427 120.808 121.223 0.020 0.000 3.141 7 L HA 0.337 4.677 4.340 0.000 0.000 0.267 7 L C -0.201 176.667 176.870 -0.004 0.000 1.281 7 L CA -0.363 54.509 54.840 0.054 0.000 1.037 7 L CB -0.038 42.086 42.059 0.109 0.000 1.407 7 L HN 0.461 nan 8.230 nan 0.000 0.566 8 E N 1.545 121.732 120.200 -0.022 0.000 2.406 8 E HA 0.108 4.458 4.350 0.000 0.000 0.258 8 E C 1.122 177.703 176.600 -0.031 0.000 1.043 8 E CA 0.877 57.264 56.400 -0.022 0.000 0.929 8 E CB 0.871 30.558 29.700 -0.023 0.000 0.969 8 E HN 0.504 nan 8.360 nan 0.000 0.462 9 G N 2.908 111.688 108.800 -0.033 0.000 2.175 9 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 9 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 9 G C 0.320 175.173 174.900 -0.079 0.000 0.982 9 G CA -0.024 45.049 45.100 -0.045 0.000 0.641 9 G HN 0.579 nan 8.290 nan 0.000 0.527 10 C N 2.538 121.785 119.300 -0.089 0.000 2.347 10 C HA 0.687 5.147 4.460 0.000 0.000 0.353 10 C C 1.111 175.962 174.990 -0.230 0.000 1.273 10 C CA 0.196 59.134 59.018 -0.134 0.000 1.861 10 C CB 0.112 27.799 27.740 -0.089 0.000 2.420 10 C HN 0.746 nan 8.230 nan 0.000 0.542 11 T N 0.990 115.309 114.554 -0.392 0.000 2.806 11 T HA 0.713 5.063 4.350 0.000 0.000 0.290 11 T C -0.334 173.986 174.700 -0.633 0.000 0.966 11 T CA -0.390 61.211 62.100 -0.832 0.000 1.060 11 T CB 1.353 69.300 68.868 -1.534 0.000 0.927 11 T HN 0.994 nan 8.240 nan 0.000 0.485 12 A N 2.923 125.470 122.820 -0.454 0.000 2.475 12 A HA 0.766 5.086 4.320 0.000 0.000 0.301 12 A C -1.287 176.367 177.584 0.116 0.000 1.059 12 A CA -0.990 50.965 52.037 -0.136 0.000 0.710 12 A CB 1.724 20.661 19.000 -0.106 0.000 1.288 12 A HN 0.957 nan 8.150 nan 0.000 0.408 13 L N 2.161 123.455 121.223 0.119 0.000 2.333 13 L HA 0.766 5.106 4.340 0.000 0.000 0.280 13 L C -1.339 175.571 176.870 0.067 0.000 1.004 13 L CA -0.379 54.565 54.840 0.173 0.000 0.820 13 L CB 1.806 43.953 42.059 0.147 0.000 1.247 13 L HN 0.419 nan 8.230 nan 0.000 0.416 14 V N 3.518 123.472 119.914 0.065 0.000 2.407 14 V HA 0.481 4.601 4.120 0.000 0.000 0.291 14 V C 0.065 176.193 176.094 0.056 0.000 1.018 14 V CA -0.427 61.884 62.300 0.019 0.000 0.842 14 V CB 1.828 33.630 31.823 -0.036 0.000 0.996 14 V HN 0.875 nan 8.190 nan 0.000 0.426 15 T N 0.697 115.280 114.554 0.048 0.000 2.817 15 T HA 0.551 4.901 4.350 0.000 0.000 0.293 15 T C 0.910 175.658 174.700 0.081 0.000 0.964 15 T CA 0.313 62.454 62.100 0.068 0.000 1.085 15 T CB 1.193 70.091 68.868 0.050 0.000 0.921 15 T HN 1.886 nan 8.240 nan 0.000 0.502 16 G N 1.883 110.743 108.800 0.101 0.000 2.289 16 G HA2 -0.067 3.893 3.960 0.000 0.000 0.280 16 G HA3 -0.067 3.893 3.960 0.000 0.000 0.280 16 G C 0.593 175.583 174.900 0.150 0.000 1.089 16 G CA -0.252 44.919 45.100 0.118 0.000 0.939 16 G HN 1.437 nan 8.290 nan 0.000 0.499 17 G N -0.323 108.585 108.800 0.181 0.000 3.371 17 G HA2 0.409 4.369 3.960 0.000 0.000 0.248 17 G HA3 0.409 4.369 3.960 0.000 0.000 0.248 17 G C 1.460 176.649 174.900 0.481 0.000 1.161 17 G CA 1.203 46.457 45.100 0.256 0.000 0.796 17 G HN 1.460 nan 8.290 nan 0.000 0.539 18 S N 0.194 116.105 115.700 0.352 0.000 2.522 18 S HA 0.191 4.661 4.470 0.000 0.000 0.227 18 S C 1.014 175.796 174.600 0.304 0.000 0.986 18 S CA -0.024 58.361 58.200 0.309 0.000 0.929 18 S CB 0.085 63.370 63.200 0.143 0.000 0.769 18 S HN 0.677 nan 8.310 nan 0.000 0.529 19 R N -2.469 118.217 120.500 0.309 0.000 2.741 19 R HA 0.606 4.946 4.340 0.000 0.000 0.276 19 R C 0.730 177.151 176.300 0.201 0.000 1.028 19 R CA -0.587 55.612 56.100 0.165 0.000 0.865 19 R CB -0.253 30.066 30.300 0.031 0.000 1.268 19 R HN 0.374 nan 8.270 nan 0.000 0.475 20 G N 1.194 110.058 108.800 0.108 0.000 2.651 20 G HA2 -0.390 3.570 3.960 0.000 0.000 0.315 20 G HA3 -0.390 3.570 3.960 0.000 0.000 0.315 20 G C 0.886 175.902 174.900 0.193 0.000 1.258 20 G CA 0.763 45.938 45.100 0.126 0.000 1.002 20 G HN 0.638 nan 8.290 nan 0.000 0.551 21 I N 1.552 122.214 120.570 0.153 0.000 2.099 21 I HA -0.107 4.063 4.170 0.000 0.000 0.239 21 I C 3.208 179.412 176.117 0.144 0.000 1.066 21 I CA 2.021 63.404 61.300 0.137 0.000 1.324 21 I CB -0.949 37.120 38.000 0.115 0.000 1.037 21 I HN 0.630 nan 8.210 nan 0.000 0.401 22 G N -0.256 108.636 108.800 0.152 0.000 2.442 22 G HA2 -0.339 3.621 3.960 0.000 0.000 0.219 22 G HA3 -0.339 3.621 3.960 0.000 0.000 0.219 22 G C 1.653 176.648 174.900 0.158 0.000 1.141 22 G CA 0.861 46.040 45.100 0.132 0.000 0.763 22 G HN 0.382 nan 8.290 nan 0.000 0.554 23 Y N 1.776 122.168 120.300 0.153 0.000 2.145 23 Y HA -0.051 4.499 4.550 -0.000 0.000 0.286 23 Y C 2.813 178.798 175.900 0.143 0.000 1.145 23 Y CA 1.803 60.060 58.100 0.262 0.000 1.148 23 Y CB -0.500 38.126 38.460 0.276 0.000 0.981 23 Y HN 0.130 nan 8.280 nan 0.000 0.507 24 G N 0.255 109.206 108.800 0.251 0.000 2.418 24 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 24 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 24 G C 1.701 176.572 174.900 -0.049 0.000 1.158 24 G CA 1.284 46.454 45.100 0.116 0.000 0.771 24 G HN 0.505 nan 8.290 nan 0.000 0.545 25 I N 0.390 120.930 120.570 -0.050 0.000 2.315 25 I HA -0.138 4.032 4.170 0.000 0.000 0.248 25 I C 2.692 178.663 176.117 -0.243 0.000 1.117 25 I CA 0.413 61.647 61.300 -0.111 0.000 1.404 25 I CB -0.118 37.846 38.000 -0.060 0.000 1.071 25 I HN 0.031 nan 8.210 nan 0.000 0.419 26 V N 0.574 120.274 119.914 -0.358 0.000 2.358 26 V HA -0.217 3.903 4.120 0.000 0.000 0.246 26 V C 2.353 177.941 176.094 -0.843 0.000 1.047 26 V CA 1.692 63.610 62.300 -0.637 0.000 1.035 26 V CB -0.596 30.631 31.823 -0.994 0.000 0.658 26 V HN 0.418 nan 8.190 nan 0.000 0.452 27 E N -0.121 119.591 120.200 -0.813 0.000 2.072 27 E HA -0.249 4.101 4.350 0.000 0.000 0.191 27 E C 2.225 178.360 176.600 -0.775 0.000 0.985 27 E CA 1.270 57.090 56.400 -0.967 0.000 0.801 27 E CB -0.055 29.391 29.700 -0.423 0.000 0.750 27 E HN 0.557 nan 8.360 nan 0.000 0.452 28 E N 1.328 121.290 120.200 -0.397 0.000 2.038 28 E HA -0.158 4.192 4.350 0.000 0.000 0.195 28 E C 2.093 178.563 176.600 -0.217 0.000 1.000 28 E CA 1.079 57.346 56.400 -0.222 0.000 0.803 28 E CB -0.208 29.420 29.700 -0.120 0.000 0.750 28 E HN 0.164 nan 8.360 nan 0.000 0.448 29 L N -0.364 120.709 121.223 -0.249 0.000 2.093 29 L HA -0.077 4.263 4.340 0.000 0.000 0.208 29 L C 2.497 179.235 176.870 -0.219 0.000 1.085 29 L CA 0.983 55.716 54.840 -0.178 0.000 0.755 29 L CB -0.713 41.241 42.059 -0.175 0.000 0.904 29 L HN 0.192 nan 8.230 nan 0.000 0.435 30 A N 0.800 123.367 122.820 -0.422 0.000 1.873 30 A HA -0.198 4.122 4.320 0.000 0.000 0.215 30 A C 2.464 179.898 177.584 -0.249 0.000 1.186 30 A CA 1.872 53.661 52.037 -0.414 0.000 0.616 30 A CB -0.758 17.780 19.000 -0.770 0.000 0.823 30 A HN 0.505 nan 8.150 nan 0.000 0.442 31 S N -0.606 114.858 115.700 -0.393 0.000 2.537 31 S HA 0.048 4.518 4.470 0.000 0.000 0.240 31 S C 1.091 175.730 174.600 0.064 0.000 0.981 31 S CA 1.195 59.410 58.200 0.026 0.000 0.948 31 S CB -0.421 62.826 63.200 0.079 0.000 0.759 31 S HN 0.393 nan 8.310 nan 0.000 0.531 32 L N 0.539 121.776 121.223 0.023 0.000 2.857 32 L HA 0.452 4.792 4.340 0.000 0.000 0.249 32 L C 1.506 178.402 176.870 0.044 0.000 1.172 32 L CA 0.241 55.125 54.840 0.073 0.000 0.980 32 L CB 0.262 42.425 42.059 0.173 0.000 1.299 32 L HN 0.496 nan 8.230 nan 0.000 0.535 33 G N 0.034 108.853 108.800 0.031 0.000 2.144 33 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 33 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 33 G C 0.235 175.134 174.900 -0.001 0.000 0.988 33 G CA -0.076 45.038 45.100 0.024 0.000 0.659 33 G HN 0.438 nan 8.290 nan 0.000 0.522 34 A N 0.350 123.154 122.820 -0.028 0.000 2.310 34 A HA 0.797 5.117 4.320 0.000 0.000 0.299 34 A C 0.742 178.301 177.584 -0.043 0.000 1.147 34 A CA 0.618 52.621 52.037 -0.058 0.000 0.818 34 A CB 0.800 19.749 19.000 -0.084 0.000 1.096 34 A HN 1.781 nan 8.150 nan 0.000 0.495 35 S N 1.668 117.351 115.700 -0.028 0.000 2.399 35 S HA 0.501 4.971 4.470 0.000 0.000 0.301 35 S C -0.291 174.395 174.600 0.144 0.000 1.093 35 S CA -0.597 57.656 58.200 0.088 0.000 1.077 35 S CB 0.260 63.560 63.200 0.167 0.000 0.980 35 S HN 0.615 nan 8.310 nan 0.000 0.494 36 V N 4.343 124.320 119.914 0.105 0.000 2.481 36 V HA 0.396 4.516 4.120 0.000 0.000 0.286 36 V C -0.660 175.563 176.094 0.214 0.000 1.042 36 V CA -0.850 61.514 62.300 0.107 0.000 0.928 36 V CB 0.608 32.340 31.823 -0.153 0.000 0.986 36 V HN 0.868 nan 8.190 nan 0.000 0.462 37 Y N 3.062 123.491 120.300 0.214 0.000 2.335 37 Y HA 0.660 5.210 4.550 0.000 0.000 0.338 37 Y C 0.128 176.041 175.900 0.022 0.000 0.977 37 Y CA -0.026 58.114 58.100 0.067 0.000 1.114 37 Y CB 1.852 40.291 38.460 -0.035 0.000 1.182 37 Y HN 0.768 nan 8.280 nan 0.000 0.463 38 T N 4.873 119.398 114.554 -0.048 0.000 2.838 38 T HA 0.790 5.140 4.350 0.000 0.000 0.292 38 T C -1.324 173.413 174.700 0.061 0.000 1.113 38 T CA -0.122 62.029 62.100 0.084 0.000 1.008 38 T CB 0.460 69.356 68.868 0.047 0.000 1.259 38 T HN 0.992 nan 8.240 nan 0.000 0.520 39 c N 0.898 119.574 118.600 0.126 0.000 3.321 39 c HA 1.002 5.572 4.570 0.000 0.000 0.329 39 c C -0.669 173.485 174.090 0.106 0.000 1.394 39 c CA -0.100 56.294 56.329 0.107 0.000 1.291 39 c CB 0.858 43.454 42.510 0.143 0.000 1.606 39 c HN 1.371 nan 8.230 nan 0.000 0.463 40 S N -0.114 115.636 115.700 0.082 0.000 2.655 40 S HA 0.555 5.025 4.470 0.000 0.000 0.266 40 S C 0.042 174.674 174.600 0.053 0.000 1.149 40 S CA -0.846 57.399 58.200 0.074 0.000 0.818 40 S CB 1.148 64.398 63.200 0.083 0.000 1.130 40 S HN 0.981 nan 8.310 nan 0.000 0.476 41 R N 0.281 120.809 120.500 0.047 0.000 2.093 41 R HA 0.155 4.495 4.340 0.000 0.000 0.224 41 R C 0.216 176.530 176.300 0.024 0.000 1.101 41 R CA 0.582 56.702 56.100 0.035 0.000 0.979 41 R CB -0.468 29.852 30.300 0.034 0.000 0.877 41 R HN 0.620 nan 8.270 nan 0.000 0.441 42 N N 1.823 120.537 118.700 0.024 0.000 2.416 42 N HA -0.087 4.653 4.740 0.000 0.000 0.265 42 N C 0.726 176.237 175.510 0.003 0.000 1.195 42 N CA 0.264 53.321 53.050 0.011 0.000 0.943 42 N CB 1.442 39.934 38.487 0.008 0.000 1.115 42 N HN 0.049 nan 8.380 nan 0.000 0.481 43 Q N 4.906 124.704 119.800 -0.003 0.000 2.020 43 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 43 Q C 1.026 177.013 176.000 -0.022 0.000 0.982 43 Q CA 1.894 57.691 55.803 -0.010 0.000 0.838 43 Q CB 0.040 28.773 28.738 -0.009 0.000 0.899 43 Q HN 0.591 nan 8.270 nan 0.000 0.423 44 K N 0.122 120.508 120.400 -0.023 0.000 2.063 44 K HA -0.204 4.116 4.320 0.000 0.000 0.208 44 K C 2.206 178.778 176.600 -0.047 0.000 1.048 44 K CA 1.549 57.817 56.287 -0.032 0.000 0.928 44 K CB -0.173 32.310 32.500 -0.027 0.000 0.713 44 K HN 0.403 nan 8.250 nan 0.000 0.442 45 E N 1.106 121.281 120.200 -0.042 0.000 2.106 45 E HA -0.136 4.214 4.350 0.000 0.000 0.192 45 E C 2.037 178.586 176.600 -0.086 0.000 0.984 45 E CA 0.593 56.959 56.400 -0.056 0.000 0.806 45 E CB 0.059 29.741 29.700 -0.031 0.000 0.750 45 E HN 0.195 nan 8.360 nan 0.000 0.458 46 L N 1.020 122.204 121.223 -0.065 0.000 2.012 46 L HA -0.223 4.117 4.340 0.000 0.000 0.210 46 L C 2.247 179.023 176.870 -0.157 0.000 1.073 46 L CA 1.174 55.959 54.840 -0.091 0.000 0.748 46 L CB -0.465 41.574 42.059 -0.034 0.000 0.891 46 L HN 0.237 nan 8.230 nan 0.000 0.431 47 N N -0.362 118.272 118.700 -0.110 0.000 2.309 47 N HA -0.166 4.574 4.740 0.000 0.000 0.182 47 N C 1.076 176.504 175.510 -0.137 0.000 1.018 47 N CA 1.068 54.053 53.050 -0.107 0.000 0.876 47 N CB -0.055 38.392 38.487 -0.068 0.000 0.972 47 N HN 0.386 nan 8.380 nan 0.000 0.434 48 D N 0.468 120.778 120.400 -0.150 0.000 2.234 48 D HA 0.005 4.645 4.640 0.000 0.000 0.205 48 D C 1.975 178.126 176.300 -0.248 0.000 0.962 48 D CA 0.351 54.259 54.000 -0.153 0.000 0.855 48 D CB -0.127 40.600 40.800 -0.120 0.000 0.951 48 D HN 0.217 nan 8.370 nan 0.000 0.500 49 C N 0.449 119.510 119.300 -0.399 0.000 2.462 49 C HA -0.015 4.445 4.460 0.000 0.000 0.278 49 C C 2.874 177.254 174.990 -1.016 0.000 1.253 49 C CA 0.116 58.611 59.018 -0.872 0.000 1.713 49 C CB -1.027 25.960 27.740 -1.255 0.000 2.049 49 C HN 0.343 nan 8.230 nan 0.000 0.477 50 L N 0.678 121.560 121.223 -0.569 0.000 2.127 50 L HA -0.191 4.149 4.340 0.000 0.000 0.211 50 L C 2.615 179.439 176.870 -0.078 0.000 1.089 50 L CA 1.674 56.425 54.840 -0.148 0.000 0.757 50 L CB -1.158 40.872 42.059 -0.047 0.000 0.899 50 L HN 0.448 nan 8.230 nan 0.000 0.434 51 T N -0.824 113.648 114.554 -0.137 0.000 2.674 51 T HA -0.254 4.096 4.350 0.000 0.000 0.265 51 T C 1.891 176.561 174.700 -0.050 0.000 1.039 51 T CA 1.586 63.641 62.100 -0.075 0.000 1.150 51 T CB -0.199 68.620 68.868 -0.082 0.000 0.864 51 T HN 0.388 nan 8.240 nan 0.000 0.427 52 Q N -0.476 119.269 119.800 -0.092 0.000 2.123 52 Q HA -0.029 4.311 4.340 0.000 0.000 0.199 52 Q C 2.240 178.311 176.000 0.119 0.000 0.966 52 Q CA 1.086 56.886 55.803 -0.004 0.000 0.845 52 Q CB -0.116 28.641 28.738 0.032 0.000 0.907 52 Q HN 0.526 nan 8.270 nan 0.000 0.439 53 W N 1.223 122.581 121.300 0.097 0.000 2.354 53 W HA -0.074 4.586 4.660 -0.000 0.000 0.315 53 W C 1.986 178.512 176.519 0.012 0.000 1.206 53 W CA 0.932 58.385 57.345 0.180 0.000 1.290 53 W CB -0.736 28.849 29.460 0.208 0.000 1.152 53 W HN 0.154 nan 8.180 nan 0.000 0.489 54 R N 0.014 120.664 120.500 0.251 0.000 2.237 54 R HA -0.064 4.276 4.340 0.000 0.000 0.219 54 R C 2.366 178.669 176.300 0.004 0.000 1.080 54 R CA 1.223 57.392 56.100 0.115 0.000 0.995 54 R CB -0.524 29.839 30.300 0.106 0.000 0.875 54 R HN -0.021 nan 8.270 nan 0.000 0.462 55 S N 0.993 116.683 115.700 -0.018 0.000 2.387 55 S HA -0.056 4.414 4.470 0.000 0.000 0.226 55 S C 1.477 175.996 174.600 -0.135 0.000 1.026 55 S CA 1.015 59.182 58.200 -0.054 0.000 0.972 55 S CB 0.183 63.364 63.200 -0.031 0.000 0.814 55 S HN 0.201 nan 8.310 nan 0.000 0.477 56 K N -0.064 120.168 120.400 -0.279 0.000 2.487 56 K HA 0.220 4.540 4.320 0.000 0.000 0.192 56 K C 1.254 177.519 176.600 -0.558 0.000 1.027 56 K CA 0.510 56.495 56.287 -0.504 0.000 1.054 56 K CB 0.087 32.044 32.500 -0.906 0.000 0.824 56 K HN 0.492 nan 8.250 nan 0.000 0.510 57 G N 0.921 109.517 108.800 -0.341 0.000 2.194 57 G HA2 -0.234 3.726 3.960 0.000 0.000 0.236 57 G HA3 -0.234 3.726 3.960 0.000 0.000 0.236 57 G C -0.027 174.864 174.900 -0.014 0.000 0.987 57 G CA -0.530 44.480 45.100 -0.150 0.000 0.635 57 G HN 0.128 nan 8.290 nan 0.000 0.520 58 F N 1.631 121.620 119.950 0.066 0.000 2.623 58 F HA 0.310 4.838 4.527 0.000 0.000 0.383 58 F C 1.192 177.024 175.800 0.053 0.000 1.077 58 F CA -0.204 57.817 58.000 0.036 0.000 1.268 58 F CB 0.542 39.539 39.000 -0.005 0.000 1.053 58 F HN 0.035 nan 8.300 nan 0.000 0.571 59 K N 3.681 124.225 120.400 0.239 0.000 2.250 59 K HA 0.491 4.811 4.320 0.000 0.000 0.285 59 K C -0.964 175.727 176.600 0.151 0.000 1.097 59 K CA -0.125 56.262 56.287 0.167 0.000 0.913 59 K CB 0.194 32.772 32.500 0.130 0.000 1.179 59 K HN 0.500 nan 8.250 nan 0.000 0.462 60 V N 1.833 121.849 119.914 0.170 0.000 3.119 60 V HA 0.597 4.717 4.120 0.000 0.000 0.311 60 V C -1.056 175.103 176.094 0.108 0.000 1.259 60 V CA -0.965 61.413 62.300 0.130 0.000 1.067 60 V CB 2.024 33.952 31.823 0.175 0.000 1.123 60 V HN 0.714 nan 8.190 nan 0.000 0.463 61 E N -0.346 119.830 120.200 -0.041 0.000 2.431 61 E HA 0.721 5.071 4.350 0.000 0.000 0.287 61 E C -1.447 174.771 176.600 -0.637 0.000 1.032 61 E CA 0.189 56.408 56.400 -0.301 0.000 0.839 61 E CB 1.701 31.117 29.700 -0.474 0.000 1.218 61 E HN 1.318 nan 8.360 nan 0.000 0.424 62 A N 2.069 124.548 122.820 -0.568 0.000 2.566 62 A HA 0.768 5.088 4.320 0.000 0.000 0.297 62 A C -1.019 176.385 177.584 -0.301 0.000 1.059 62 A CA -0.089 51.632 52.037 -0.527 0.000 0.691 62 A CB 1.358 20.280 19.000 -0.130 0.000 1.282 62 A HN 0.955 nan 8.150 nan 0.000 0.401 63 S N 0.181 115.776 115.700 -0.175 0.000 2.709 63 S HA 0.834 5.304 4.470 0.000 0.000 0.302 63 S C -0.615 173.998 174.600 0.023 0.000 1.127 63 S CA -0.736 57.455 58.200 -0.017 0.000 0.905 63 S CB 1.285 64.540 63.200 0.092 0.000 1.151 63 S HN 1.204 nan 8.310 nan 0.000 0.510 64 V N 1.115 121.044 119.914 0.025 0.000 2.607 64 V HA 0.582 4.702 4.120 0.000 0.000 0.289 64 V C 0.382 176.501 176.094 0.042 0.000 1.053 64 V CA -0.351 61.967 62.300 0.030 0.000 0.996 64 V CB 0.337 32.170 31.823 0.017 0.000 0.995 64 V HN 1.276 nan 8.190 nan 0.000 0.476 65 c N 1.931 120.558 118.600 0.046 0.000 2.994 65 c HA 0.811 5.381 4.570 0.000 0.000 0.305 65 c C -0.827 173.287 174.090 0.041 0.000 1.251 65 c CA -0.936 55.421 56.329 0.045 0.000 1.478 65 c CB 1.487 44.032 42.510 0.058 0.000 1.922 65 c HN 0.818 nan 8.230 nan 0.000 0.472 66 D N 1.234 121.656 120.400 0.037 0.000 2.404 66 D HA 0.372 5.012 4.640 0.000 0.000 0.267 66 D C 0.640 176.964 176.300 0.039 0.000 1.194 66 D CA -0.515 53.506 54.000 0.036 0.000 0.910 66 D CB 0.421 41.239 40.800 0.030 0.000 1.090 66 D HN 0.629 nan 8.370 nan 0.000 0.511 67 L N 1.948 123.198 121.223 0.045 0.000 2.700 67 L HA -0.023 4.317 4.340 0.000 0.000 0.240 67 L C 1.935 178.835 176.870 0.050 0.000 1.162 67 L CA 0.672 55.541 54.840 0.049 0.000 0.874 67 L CB -0.579 41.512 42.059 0.053 0.000 1.001 67 L HN 0.364 nan 8.230 nan 0.000 0.447 68 S N -2.565 113.160 115.700 0.041 0.000 2.501 68 S HA -0.020 4.450 4.470 0.000 0.000 0.220 68 S C 1.051 175.668 174.600 0.028 0.000 0.997 68 S CA -0.169 58.051 58.200 0.033 0.000 0.919 68 S CB 0.145 63.362 63.200 0.028 0.000 0.778 68 S HN 0.271 nan 8.310 nan 0.000 0.523 69 S N 0.707 116.428 115.700 0.035 0.000 2.438 69 S HA 0.448 4.918 4.470 0.000 0.000 0.293 69 S C 0.968 175.601 174.600 0.056 0.000 1.141 69 S CA -0.809 57.411 58.200 0.033 0.000 1.080 69 S CB 0.926 64.143 63.200 0.029 0.000 0.978 69 S HN 0.453 nan 8.310 nan 0.000 0.479 70 R N 2.240 122.764 120.500 0.041 0.000 2.091 70 R HA -0.098 4.242 4.340 0.000 0.000 0.238 70 R C 2.517 178.900 176.300 0.137 0.000 1.136 70 R CA 2.000 58.148 56.100 0.079 0.000 0.959 70 R CB -0.406 29.857 30.300 -0.063 0.000 0.856 70 R HN 0.856 nan 8.270 nan 0.000 0.437 71 S N 0.552 116.291 115.700 0.065 0.000 2.383 71 S HA -0.112 4.358 4.470 0.000 0.000 0.227 71 S C 1.751 176.375 174.600 0.041 0.000 1.026 71 S CA 0.821 59.052 58.200 0.051 0.000 0.981 71 S CB -0.095 63.121 63.200 0.027 0.000 0.818 71 S HN 0.210 nan 8.310 nan 0.000 0.472 72 E N 1.532 121.755 120.200 0.038 0.000 2.150 72 E HA -0.030 4.320 4.350 0.000 0.000 0.193 72 E C 2.360 178.968 176.600 0.014 0.000 0.985 72 E CA 0.747 57.162 56.400 0.024 0.000 0.814 72 E CB -0.208 29.509 29.700 0.028 0.000 0.752 72 E HN 0.629 nan 8.360 nan 0.000 0.466 73 R N 0.327 120.848 120.500 0.034 0.000 2.073 73 R HA -0.043 4.297 4.340 0.000 0.000 0.229 73 R C 2.451 178.698 176.300 -0.087 0.000 1.120 73 R CA 0.869 56.957 56.100 -0.021 0.000 0.967 73 R CB -0.149 30.158 30.300 0.012 0.000 0.862 73 R HN 0.237 nan 8.270 nan 0.000 0.436 74 Q N 0.347 120.134 119.800 -0.023 0.000 2.084 74 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 74 Q C 1.939 177.912 176.000 -0.045 0.000 0.978 74 Q CA 1.300 57.083 55.803 -0.033 0.000 0.844 74 Q CB -0.026 28.742 28.738 0.051 0.000 0.898 74 Q HN 0.157 nan 8.270 nan 0.000 0.426 75 E N 1.183 121.364 120.200 -0.032 0.000 2.110 75 E HA -0.186 4.164 4.350 0.000 0.000 0.193 75 E C 1.733 178.278 176.600 -0.091 0.000 0.988 75 E CA 0.665 57.037 56.400 -0.047 0.000 0.804 75 E CB -0.234 29.451 29.700 -0.025 0.000 0.745 75 E HN 0.240 nan 8.360 nan 0.000 0.458 76 L N -0.197 120.969 121.223 -0.095 0.000 1.994 76 L HA -0.110 4.230 4.340 0.000 0.000 0.208 76 L C 2.306 179.033 176.870 -0.239 0.000 1.071 76 L CA 2.188 56.941 54.840 -0.145 0.000 0.745 76 L CB -0.780 41.222 42.059 -0.094 0.000 0.892 76 L HN 0.269 nan 8.230 nan 0.000 0.431 77 M N 0.038 119.520 119.600 -0.197 0.000 2.108 77 M HA -0.229 4.251 4.480 0.000 0.000 0.261 77 M C 2.053 178.163 176.300 -0.316 0.000 1.066 77 M CA 1.718 56.875 55.300 -0.237 0.000 1.107 77 M CB -0.957 31.570 32.600 -0.122 0.000 1.356 77 M HN 0.419 nan 8.290 nan 0.000 0.406 78 N N -1.259 117.316 118.700 -0.209 0.000 2.069 78 N HA -0.153 4.587 4.740 0.000 0.000 0.191 78 N C 1.470 176.826 175.510 -0.257 0.000 1.031 78 N CA 2.060 54.996 53.050 -0.190 0.000 0.852 78 N CB -0.258 38.172 38.487 -0.095 0.000 1.018 78 N HN 0.439 nan 8.380 nan 0.000 0.423 79 T N 1.147 115.542 114.554 -0.266 0.000 2.708 79 T HA -0.069 4.281 4.350 0.000 0.000 0.266 79 T C 2.217 176.621 174.700 -0.493 0.000 1.037 79 T CA 0.946 62.863 62.100 -0.304 0.000 1.146 79 T CB -0.222 68.495 68.868 -0.252 0.000 0.865 79 T HN 0.017 nan 8.240 nan 0.000 0.435 80 V N 1.587 121.088 119.914 -0.689 0.000 2.488 80 V HA 0.004 4.124 4.120 0.000 0.000 0.246 80 V C 2.843 178.562 176.094 -0.625 0.000 1.046 80 V CA 1.280 63.049 62.300 -0.885 0.000 1.053 80 V CB -1.152 30.158 31.823 -0.854 0.000 0.679 80 V HN 0.493 nan 8.190 nan 0.000 0.458 81 A N 0.285 122.741 122.820 -0.606 0.000 2.125 81 A HA -0.226 4.094 4.320 0.000 0.000 0.219 81 A C 2.000 179.333 177.584 -0.418 0.000 1.156 81 A CA 2.136 53.729 52.037 -0.740 0.000 0.671 81 A CB -0.729 17.458 19.000 -1.355 0.000 0.794 81 A HN 0.638 nan 8.150 nan 0.000 0.459 82 N N -1.809 116.681 118.700 -0.349 0.000 2.439 82 N HA -0.066 4.674 4.740 0.000 0.000 0.176 82 N C 1.601 176.908 175.510 -0.338 0.000 1.029 82 N CA 0.847 53.745 53.050 -0.254 0.000 0.886 82 N CB -0.232 38.144 38.487 -0.186 0.000 1.057 82 N HN 0.525 nan 8.380 nan 0.000 0.437 83 H N -0.960 117.806 119.070 -0.506 0.000 2.421 83 H HA -0.011 4.545 4.556 -0.000 0.000 0.298 83 H C 0.378 175.388 175.328 -0.530 0.000 1.087 83 H CA 1.740 57.448 56.048 -0.566 0.000 1.330 83 H CB -0.090 29.241 29.762 -0.719 0.000 1.388 83 H HN 0.226 nan 8.280 nan 0.000 0.526 84 F N -0.744 119.049 119.950 -0.263 0.000 2.664 84 F HA 0.204 4.731 4.527 -0.000 0.000 0.303 84 F C 0.550 176.300 175.800 -0.082 0.000 1.092 84 F CA 0.134 58.016 58.000 -0.197 0.000 1.305 84 F CB -0.172 38.766 39.000 -0.103 0.000 1.054 84 F HN 0.255 nan 8.300 nan 0.000 0.565 85 H N -0.757 118.341 119.070 0.046 0.000 2.936 85 H HA -0.159 4.397 4.556 -0.000 0.000 0.276 85 H C 1.777 177.143 175.328 0.063 0.000 1.216 85 H CA 0.694 56.761 56.048 0.032 0.000 1.132 85 H CB -1.445 28.334 29.762 0.029 0.000 1.303 85 H HN 0.480 nan 8.280 nan 0.000 0.370 86 G N 0.045 108.929 108.800 0.140 0.000 2.157 86 G HA2 -0.279 3.681 3.960 0.000 0.000 0.239 86 G HA3 -0.279 3.681 3.960 0.000 0.000 0.239 86 G C 0.131 175.223 174.900 0.320 0.000 0.982 86 G CA 0.451 45.713 45.100 0.270 0.000 0.650 86 G HN 0.555 nan 8.290 nan 0.000 0.527 87 K N 0.142 120.668 120.400 0.210 0.000 2.535 87 K HA 0.644 4.964 4.320 0.000 0.000 0.253 87 K C -1.370 175.282 176.600 0.086 0.000 0.953 87 K CA -0.959 55.413 56.287 0.141 0.000 0.863 87 K CB 1.001 33.547 32.500 0.077 0.000 1.111 87 K HN 0.183 nan 8.250 nan 0.000 0.431 88 L N 4.880 126.159 121.223 0.093 0.000 2.319 88 L HA 0.373 4.713 4.340 0.000 0.000 0.281 88 L C 0.203 177.052 176.870 -0.035 0.000 1.005 88 L CA 0.020 54.865 54.840 0.009 0.000 0.828 88 L CB 1.335 43.459 42.059 0.108 0.000 1.227 88 L HN 0.690 nan 8.230 nan 0.000 0.415 89 N N 3.745 122.374 118.700 -0.118 0.000 2.207 89 N HA 0.194 4.934 4.740 0.000 0.000 0.182 89 N C -0.350 175.122 175.510 -0.064 0.000 1.020 89 N CA 1.004 54.001 53.050 -0.088 0.000 0.858 89 N CB 0.157 38.574 38.487 -0.116 0.000 0.991 89 N HN 0.466 nan 8.380 nan 0.000 0.427 90 I N 0.278 120.796 120.570 -0.086 0.000 2.689 90 I HA 0.403 4.573 4.170 0.000 0.000 0.299 90 I C -1.433 174.661 176.117 -0.039 0.000 1.059 90 I CA -1.036 60.226 61.300 -0.063 0.000 1.055 90 I CB 2.544 40.495 38.000 -0.083 0.000 1.243 90 I HN -0.122 nan 8.210 nan 0.000 0.425 91 L N 6.111 127.307 121.223 -0.044 0.000 2.482 91 L HA 0.549 4.889 4.340 0.000 0.000 0.269 91 L C -1.438 175.365 176.870 -0.113 0.000 0.967 91 L CA -0.309 54.500 54.840 -0.051 0.000 0.851 91 L CB 1.823 43.862 42.059 -0.034 0.000 1.242 91 L HN 0.321 nan 8.230 nan 0.000 0.404 92 V N 4.328 124.188 119.914 -0.090 0.000 2.293 92 V HA 0.371 4.491 4.120 0.000 0.000 0.275 92 V C 0.068 176.107 176.094 -0.091 0.000 1.021 92 V CA -0.517 61.721 62.300 -0.102 0.000 0.815 92 V CB 0.990 32.775 31.823 -0.062 0.000 1.025 92 V HN 0.772 nan 8.190 nan 0.000 0.448 93 N N 3.815 122.419 118.700 -0.161 0.000 2.739 93 N HA 0.076 4.816 4.740 0.000 0.000 0.266 93 N C 1.036 176.559 175.510 0.022 0.000 1.168 93 N CA -0.189 52.812 53.050 -0.082 0.000 1.055 93 N CB 0.125 38.518 38.487 -0.157 0.000 1.393 93 N HN 0.630 nan 8.380 nan 0.000 0.514 94 N N 1.613 120.336 118.700 0.038 0.000 2.388 94 N HA 0.079 4.819 4.740 0.000 0.000 0.176 94 N C 0.053 175.620 175.510 0.095 0.000 1.062 94 N CA -0.118 52.974 53.050 0.070 0.000 0.895 94 N CB 0.308 38.832 38.487 0.062 0.000 1.018 94 N HN 0.436 nan 8.380 nan 0.000 0.456 95 A N -0.284 122.589 122.820 0.089 0.000 2.540 95 A HA 0.516 4.836 4.320 0.000 0.000 0.239 95 A C 0.613 178.263 177.584 0.110 0.000 1.061 95 A CA 0.710 52.806 52.037 0.098 0.000 0.758 95 A CB -0.500 18.550 19.000 0.084 0.000 0.991 95 A HN 0.430 nan 8.150 nan 0.000 0.502 96 G N 0.470 109.344 108.800 0.123 0.000 2.519 96 G HA2 0.579 4.539 3.960 0.000 0.000 0.292 96 G HA3 0.579 4.539 3.960 0.000 0.000 0.292 96 G C -0.938 174.064 174.900 0.171 0.000 1.507 96 G CA -0.082 45.105 45.100 0.146 0.000 0.806 96 G HN 1.674 nan 8.290 nan 0.000 0.523 97 I N -2.029 118.658 120.570 0.195 0.000 2.969 97 I HA 0.912 5.082 4.170 0.000 0.000 0.307 97 I C -1.349 174.902 176.117 0.224 0.000 1.149 97 I CA -1.497 59.901 61.300 0.164 0.000 1.008 97 I CB 2.304 40.365 38.000 0.102 0.000 1.232 97 I HN 0.642 nan 8.210 nan 0.000 0.435 98 V N 5.097 125.029 119.914 0.031 0.000 2.656 98 V HA 0.616 4.736 4.120 0.000 0.000 0.307 98 V C -0.997 174.953 176.094 -0.239 0.000 1.051 98 V CA -0.526 61.673 62.300 -0.167 0.000 0.893 98 V CB 2.060 33.465 31.823 -0.695 0.000 0.999 98 V HN 0.688 nan 8.190 nan 0.000 0.426 99 I N 7.174 127.659 120.570 -0.141 0.000 2.437 99 I HA 0.339 4.509 4.170 0.000 0.000 0.279 99 I C -1.184 174.853 176.117 -0.132 0.000 1.028 99 I CA -0.531 60.690 61.300 -0.132 0.000 1.142 99 I CB 1.409 39.337 38.000 -0.120 0.000 1.266 99 I HN 0.605 nan 8.210 nan 0.000 0.461 100 Y N 6.396 126.692 120.300 -0.007 0.000 2.683 100 Y HA 0.196 4.746 4.550 -0.000 0.000 0.355 100 Y C 0.383 176.251 175.900 -0.054 0.000 1.199 100 Y CA 0.239 58.333 58.100 -0.009 0.000 1.654 100 Y CB -0.285 38.075 38.460 -0.166 0.000 1.361 100 Y HN 0.359 nan 8.280 nan 0.000 0.493 101 K N 1.702 122.267 120.400 0.276 0.000 2.546 101 K HA 0.258 4.578 4.320 0.000 0.000 0.264 101 K C -0.701 176.218 176.600 0.532 0.000 0.937 101 K CA -1.076 55.372 56.287 0.269 0.000 0.833 101 K CB 2.464 34.898 32.500 -0.110 0.000 1.378 101 K HN 0.432 nan 8.250 nan 0.000 0.432 102 E N 0.475 120.947 120.200 0.453 0.000 2.422 102 E HA 0.011 4.361 4.350 0.000 0.000 0.260 102 E C 0.913 177.714 176.600 0.335 0.000 1.108 102 E CA 0.111 56.693 56.400 0.303 0.000 0.943 102 E CB 0.704 30.514 29.700 0.183 0.000 0.961 102 E HN 0.710 nan 8.360 nan 0.000 0.443 103 A N 3.142 126.083 122.820 0.202 0.000 1.978 103 A HA -0.249 4.071 4.320 0.000 0.000 0.220 103 A C 1.819 179.496 177.584 0.156 0.000 1.170 103 A CA 2.017 54.133 52.037 0.132 0.000 0.636 103 A CB -0.487 18.526 19.000 0.021 0.000 0.810 103 A HN 0.660 nan 8.150 nan 0.000 0.448 104 K N -1.469 119.010 120.400 0.132 0.000 2.487 104 K HA 0.029 4.349 4.320 0.000 0.000 0.192 104 K C -0.027 176.650 176.600 0.129 0.000 1.027 104 K CA 1.131 57.480 56.287 0.104 0.000 1.054 104 K CB 0.106 32.646 32.500 0.067 0.000 0.824 104 K HN 0.180 nan 8.250 nan 0.000 0.510 105 D N -0.242 120.269 120.400 0.185 0.000 2.417 105 D HA 0.038 4.678 4.640 0.000 0.000 0.207 105 D C -0.513 175.871 176.300 0.140 0.000 1.075 105 D CA -0.028 54.057 54.000 0.142 0.000 0.851 105 D CB 0.076 40.949 40.800 0.122 0.000 0.976 105 D HN 0.095 nan 8.370 nan 0.000 0.505 106 Y N 1.881 122.231 120.300 0.082 0.000 2.610 106 Y HA 0.069 4.619 4.550 -0.000 0.000 0.332 106 Y C 1.610 177.558 175.900 0.081 0.000 1.201 106 Y CA 0.029 58.185 58.100 0.094 0.000 1.465 106 Y CB 0.517 39.049 38.460 0.120 0.000 1.283 106 Y HN -0.184 nan 8.280 nan 0.000 0.563 107 T N -1.345 113.306 114.554 0.162 0.000 2.897 107 T HA 0.303 4.653 4.350 0.000 0.000 0.278 107 T C 1.038 175.855 174.700 0.194 0.000 0.981 107 T CA -0.761 61.418 62.100 0.132 0.000 0.973 107 T CB 0.948 69.858 68.868 0.069 0.000 1.092 107 T HN 0.347 nan 8.240 nan 0.000 0.543 108 V N 1.289 121.293 119.914 0.150 0.000 2.407 108 V HA -0.121 3.999 4.120 0.000 0.000 0.248 108 V C 2.652 178.862 176.094 0.193 0.000 1.055 108 V CA 2.083 64.491 62.300 0.180 0.000 1.049 108 V CB -1.206 30.689 31.823 0.119 0.000 0.662 108 V HN 0.889 nan 8.190 nan 0.000 0.455 109 E N 0.175 120.452 120.200 0.129 0.000 2.153 109 E HA -0.171 4.179 4.350 0.000 0.000 0.194 109 E C 1.872 178.538 176.600 0.111 0.000 0.988 109 E CA 1.292 57.750 56.400 0.098 0.000 0.811 109 E CB -0.284 29.452 29.700 0.060 0.000 0.746 109 E HN 0.600 nan 8.360 nan 0.000 0.466 110 D N -0.289 120.198 120.400 0.145 0.000 2.085 110 D HA -0.159 4.481 4.640 0.000 0.000 0.199 110 D C 1.826 178.314 176.300 0.313 0.000 0.981 110 D CA 0.943 55.045 54.000 0.170 0.000 0.834 110 D CB -0.609 40.234 40.800 0.072 0.000 0.992 110 D HN 0.183 nan 8.370 nan 0.000 0.457 111 Y N 1.792 122.275 120.300 0.305 0.000 2.081 111 Y HA -0.285 4.265 4.550 0.000 0.000 0.280 111 Y C 2.613 178.592 175.900 0.131 0.000 1.163 111 Y CA 2.227 60.451 58.100 0.206 0.000 1.135 111 Y CB -0.679 37.857 38.460 0.127 0.000 0.970 111 Y HN -0.087 nan 8.280 nan 0.000 0.498 112 S N -0.314 115.378 115.700 -0.013 0.000 2.383 112 S HA -0.203 4.267 4.470 0.000 0.000 0.229 112 S C 2.030 176.577 174.600 -0.089 0.000 1.030 112 S CA 1.531 59.679 58.200 -0.086 0.000 1.002 112 S CB -0.815 62.431 63.200 0.075 0.000 0.829 112 S HN 0.496 nan 8.310 nan 0.000 0.467 113 L N 1.183 122.399 121.223 -0.012 0.000 2.044 113 L HA 0.217 4.557 4.340 0.000 0.000 0.205 113 L C 2.096 178.968 176.870 0.002 0.000 1.075 113 L CA 1.659 56.504 54.840 0.009 0.000 0.747 113 L CB -0.649 41.434 42.059 0.040 0.000 0.903 113 L HN 0.486 nan 8.230 nan 0.000 0.435 114 I N -1.471 119.106 120.570 0.012 0.000 2.286 114 I HA -0.256 3.914 4.170 0.000 0.000 0.245 114 I C 2.249 178.338 176.117 -0.046 0.000 1.104 114 I CA 0.913 62.231 61.300 0.031 0.000 1.397 114 I CB 0.036 38.111 38.000 0.127 0.000 1.072 114 I HN 0.302 nan 8.210 nan 0.000 0.417 115 M N -0.076 119.408 119.600 -0.193 0.000 2.117 115 M HA -0.213 4.267 4.480 0.000 0.000 0.262 115 M C 2.599 178.875 176.300 -0.039 0.000 1.065 115 M CA 1.766 56.958 55.300 -0.179 0.000 1.114 115 M CB -1.241 31.096 32.600 -0.439 0.000 1.361 115 M HN 0.292 nan 8.290 nan 0.000 0.408 116 S N 0.363 116.029 115.700 -0.057 0.000 2.353 116 S HA -0.145 4.325 4.470 0.000 0.000 0.222 116 S C 1.746 176.358 174.600 0.019 0.000 1.035 116 S CA 1.448 59.639 58.200 -0.014 0.000 1.025 116 S CB -0.062 63.129 63.200 -0.014 0.000 0.902 116 S HN 0.309 nan 8.310 nan 0.000 0.440 117 I N 2.031 122.620 120.570 0.032 0.000 2.480 117 I HA 0.029 4.199 4.170 0.000 0.000 0.251 117 I C 2.175 178.337 176.117 0.075 0.000 1.124 117 I CA 0.783 62.116 61.300 0.055 0.000 1.444 117 I CB -0.634 37.403 38.000 0.061 0.000 1.098 117 I HN 0.237 nan 8.210 nan 0.000 0.428 118 N N 0.006 118.750 118.700 0.073 0.000 2.062 118 N HA -0.148 4.592 4.740 0.000 0.000 0.191 118 N C 1.651 177.261 175.510 0.167 0.000 1.042 118 N CA 1.499 54.596 53.050 0.078 0.000 0.845 118 N CB -0.369 38.117 38.487 -0.001 0.000 1.024 118 N HN 0.284 nan 8.380 nan 0.000 0.424 119 F N 1.473 121.426 119.950 0.006 0.000 2.387 119 F HA 0.232 4.759 4.527 -0.000 0.000 0.278 119 F C 1.980 177.863 175.800 0.139 0.000 1.010 119 F CA 0.586 58.616 58.000 0.050 0.000 1.236 119 F CB -0.562 38.440 39.000 0.003 0.000 1.137 119 F HN -0.071 nan 8.300 nan 0.000 0.604 120 E N 0.843 120.955 120.200 -0.146 0.000 2.114 120 E HA -0.271 4.079 4.350 0.000 0.000 0.199 120 E C 2.235 178.775 176.600 -0.100 0.000 1.008 120 E CA 1.459 57.723 56.400 -0.228 0.000 0.810 120 E CB -0.573 29.072 29.700 -0.091 0.000 0.739 120 E HN 0.471 nan 8.360 nan 0.000 0.456 121 A N 1.400 124.219 122.820 -0.001 0.000 1.933 121 A HA -0.069 4.251 4.320 0.000 0.000 0.218 121 A C 2.382 180.010 177.584 0.073 0.000 1.175 121 A CA 1.653 53.725 52.037 0.059 0.000 0.628 121 A CB -0.541 18.497 19.000 0.063 0.000 0.814 121 A HN 0.301 nan 8.150 nan 0.000 0.444 122 A N -1.253 121.623 122.820 0.094 0.000 1.872 122 A HA -0.022 4.298 4.320 0.000 0.000 0.214 122 A C 2.169 179.897 177.584 0.239 0.000 1.187 122 A CA 1.540 53.681 52.037 0.173 0.000 0.614 122 A CB -0.872 18.323 19.000 0.325 0.000 0.826 122 A HN 0.622 nan 8.150 nan 0.000 0.442 123 Y N 0.485 120.752 120.300 -0.055 0.000 2.070 123 Y HA -0.292 4.258 4.550 -0.000 0.000 0.280 123 Y C 2.301 178.230 175.900 0.049 0.000 1.148 123 Y CA 2.020 60.061 58.100 -0.099 0.000 1.125 123 Y CB -1.491 36.621 38.460 -0.580 0.000 0.975 123 Y HN 0.643 nan 8.280 nan 0.000 0.492 124 H N -0.182 118.799 119.070 -0.149 0.000 2.319 124 H HA -0.191 4.365 4.556 0.000 0.000 0.297 124 H C 2.252 177.576 175.328 -0.007 0.000 1.097 124 H CA 1.903 57.846 56.048 -0.175 0.000 1.285 124 H CB -0.236 29.422 29.762 -0.173 0.000 1.368 124 H HN 0.383 nan 8.280 nan 0.000 0.495 125 L N 0.067 121.256 121.223 -0.055 0.000 2.362 125 L HA -0.116 4.224 4.340 0.000 0.000 0.219 125 L C 2.642 179.544 176.870 0.052 0.000 1.134 125 L CA 0.464 55.252 54.840 -0.087 0.000 0.807 125 L CB -0.043 41.984 42.059 -0.053 0.000 0.927 125 L HN 0.221 nan 8.230 nan 0.000 0.447 126 S N -0.877 114.927 115.700 0.172 0.000 2.377 126 S HA -0.094 4.376 4.470 0.000 0.000 0.223 126 S C 2.002 176.908 174.600 0.509 0.000 1.030 126 S CA 0.820 59.222 58.200 0.337 0.000 0.970 126 S CB 0.052 63.485 63.200 0.389 0.000 0.830 126 S HN 0.149 nan 8.310 nan 0.000 0.473 127 V N 2.415 122.582 119.914 0.423 0.000 2.295 127 V HA -0.132 3.988 4.120 0.000 0.000 0.246 127 V C 2.177 178.380 176.094 0.182 0.000 1.049 127 V CA 1.470 63.980 62.300 0.350 0.000 1.024 127 V CB -0.745 31.229 31.823 0.252 0.000 0.648 127 V HN 0.401 nan 8.190 nan 0.000 0.447 128 L N 0.149 121.433 121.223 0.102 0.000 2.083 128 L HA -0.147 4.193 4.340 0.000 0.000 0.209 128 L C 2.658 179.648 176.870 0.201 0.000 1.083 128 L CA 1.584 56.471 54.840 0.080 0.000 0.752 128 L CB -0.713 41.312 42.059 -0.057 0.000 0.899 128 L HN 0.370 nan 8.230 nan 0.000 0.433 129 A N -1.492 121.449 122.820 0.201 0.000 2.014 129 A HA -0.224 4.096 4.320 0.000 0.000 0.218 129 A C 2.146 179.847 177.584 0.195 0.000 1.163 129 A CA 1.014 53.223 52.037 0.288 0.000 0.652 129 A CB -0.869 18.241 19.000 0.184 0.000 0.808 129 A HN 0.505 nan 8.150 nan 0.000 0.449 130 H N 0.766 119.776 119.070 -0.099 0.000 2.272 130 H HA -0.172 4.384 4.556 0.000 0.000 0.289 130 H C -0.694 174.385 175.328 -0.415 0.000 1.100 130 H CA 2.579 58.363 56.048 -0.439 0.000 1.209 130 H CB -0.907 28.401 29.762 -0.757 0.000 1.348 130 H HN 0.300 nan 8.280 nan 0.000 0.481 131 P HA -0.170 nan 4.420 nan 0.000 0.216 131 P C 1.040 177.916 177.300 -0.706 0.000 1.150 131 P CA 1.693 64.305 63.100 -0.813 0.000 0.843 131 P CB -0.349 30.776 31.700 -0.958 0.000 0.787 132 F N -2.012 117.836 119.950 -0.170 0.000 2.367 132 F HA 0.045 4.572 4.527 0.000 0.000 0.298 132 F C 2.147 177.883 175.800 -0.107 0.000 1.094 132 F CA 0.641 58.578 58.000 -0.104 0.000 1.409 132 F CB -1.278 37.696 39.000 -0.044 0.000 1.064 132 F HN -0.187 nan 8.300 nan 0.000 0.528 133 L N 0.210 121.435 121.223 0.002 0.000 2.131 133 L HA -0.113 4.227 4.340 0.000 0.000 0.206 133 L C 2.545 179.358 176.870 -0.095 0.000 1.087 133 L CA 1.180 56.010 54.840 -0.016 0.000 0.767 133 L CB -0.487 41.587 42.059 0.025 0.000 0.917 133 L HN 0.081 nan 8.230 nan 0.000 0.441 134 K N 0.701 120.955 120.400 -0.243 0.000 2.155 134 K HA -0.094 4.226 4.320 0.000 0.000 0.203 134 K C 1.916 178.407 176.600 -0.182 0.000 1.052 134 K CA 1.115 57.243 56.287 -0.265 0.000 0.948 134 K CB 0.045 32.244 32.500 -0.503 0.000 0.728 134 K HN 0.237 nan 8.250 nan 0.000 0.448 135 A N 0.808 123.528 122.820 -0.168 0.000 2.169 135 A HA -0.038 4.282 4.320 0.000 0.000 0.212 135 A C 1.877 179.435 177.584 -0.044 0.000 1.153 135 A CA 1.141 53.118 52.037 -0.100 0.000 0.756 135 A CB -0.317 18.633 19.000 -0.082 0.000 0.813 135 A HN 0.494 nan 8.150 nan 0.000 0.471 136 S N -1.348 114.331 115.700 -0.036 0.000 2.522 136 S HA 0.014 4.484 4.470 0.000 0.000 0.227 136 S C 0.846 175.424 174.600 -0.036 0.000 0.986 136 S CA 0.998 59.183 58.200 -0.025 0.000 0.929 136 S CB -0.185 63.000 63.200 -0.024 0.000 0.769 136 S HN 0.609 nan 8.310 nan 0.000 0.529 137 E N -0.406 119.767 120.200 -0.045 0.000 4.851 137 E HA -0.260 4.090 4.350 0.000 0.000 0.236 137 E C 0.627 177.207 176.600 -0.034 0.000 0.875 137 E CA 1.517 57.893 56.400 -0.041 0.000 1.939 137 E CB -0.878 28.800 29.700 -0.036 0.000 1.780 137 E HN 0.591 nan 8.360 nan 0.000 0.453 138 R N 0.758 121.238 120.500 -0.034 0.000 2.585 138 R HA 0.389 4.729 4.340 0.000 0.000 0.278 138 R C -0.344 175.940 176.300 -0.027 0.000 1.663 138 R CA 0.346 56.428 56.100 -0.031 0.000 1.592 138 R CB 0.743 31.020 30.300 -0.038 0.000 1.200 138 R HN 0.110 nan 8.270 nan 0.000 0.611 139 G N 1.311 110.105 108.800 -0.010 0.000 2.448 139 G HA2 0.293 4.253 3.960 0.000 0.000 0.285 139 G HA3 0.293 4.253 3.960 0.000 0.000 0.285 139 G C -0.690 174.223 174.900 0.023 0.000 1.176 139 G CA -0.339 44.766 45.100 0.009 0.000 0.852 139 G HN 0.446 nan 8.290 nan 0.000 0.530 140 N N -0.472 118.239 118.700 0.018 0.000 2.324 140 N HA 0.415 5.155 4.740 0.000 0.000 0.285 140 N C -1.417 174.097 175.510 0.006 0.000 1.076 140 N CA -0.330 52.723 53.050 0.006 0.000 0.864 140 N CB 2.643 41.104 38.487 -0.043 0.000 1.632 140 N HN 0.213 nan 8.380 nan 0.000 0.478 141 V N 2.044 121.964 119.914 0.011 0.000 2.444 141 V HA 0.468 4.588 4.120 0.000 0.000 0.294 141 V C -0.290 175.742 176.094 -0.102 0.000 1.022 141 V CA -0.729 61.530 62.300 -0.070 0.000 0.850 141 V CB 1.874 33.673 31.823 -0.041 0.000 0.992 141 V HN 0.348 nan 8.190 nan 0.000 0.426 142 V N 5.547 125.363 119.914 -0.164 0.000 2.326 142 V HA 0.461 4.581 4.120 0.000 0.000 0.281 142 V C -0.478 175.545 176.094 -0.118 0.000 1.015 142 V CA -0.464 61.785 62.300 -0.083 0.000 0.823 142 V CB 1.004 32.786 31.823 -0.067 0.000 1.009 142 V HN 0.650 nan 8.190 nan 0.000 0.436 143 F N 4.755 124.690 119.950 -0.025 0.000 2.427 143 F HA 0.434 4.961 4.527 0.000 0.000 0.352 143 F C 0.575 176.366 175.800 -0.015 0.000 1.100 143 F CA -0.548 57.446 58.000 -0.010 0.000 1.191 143 F CB 0.904 39.894 39.000 -0.017 0.000 1.128 143 F HN 0.245 nan 8.300 nan 0.000 0.533 144 I N 3.303 123.970 120.570 0.163 0.000 2.281 144 I HA 0.116 4.286 4.170 0.000 0.000 0.293 144 I C 0.556 176.745 176.117 0.119 0.000 1.085 144 I CA 0.189 61.556 61.300 0.110 0.000 1.257 144 I CB 0.180 38.234 38.000 0.090 0.000 1.430 144 I HN 0.610 nan 8.210 nan 0.000 0.489 145 S N 4.690 120.442 115.700 0.088 0.000 2.389 145 S HA 0.602 5.072 4.470 0.000 0.000 0.230 145 S C 0.260 174.936 174.600 0.126 0.000 1.197 145 S CA -0.075 58.166 58.200 0.068 0.000 1.092 145 S CB 0.970 64.182 63.200 0.021 0.000 1.050 145 S HN 0.716 nan 8.310 nan 0.000 0.466 146 S N -1.553 114.260 115.700 0.187 0.000 2.622 146 S HA 0.213 4.683 4.470 0.000 0.000 0.275 146 S C 0.400 175.196 174.600 0.326 0.000 1.112 146 S CA -0.077 58.285 58.200 0.270 0.000 0.837 146 S CB 0.608 63.999 63.200 0.318 0.000 1.082 146 S HN 1.239 nan 8.310 nan 0.000 0.456 147 V N 1.657 121.722 119.914 0.251 0.000 2.720 147 V HA 0.092 4.212 4.120 0.000 0.000 0.256 147 V C 2.121 178.248 176.094 0.055 0.000 1.082 147 V CA 2.384 64.707 62.300 0.039 0.000 1.101 147 V CB -0.994 30.805 31.823 -0.041 0.000 0.693 147 V HN 0.767 nan 8.190 nan 0.000 0.479 148 S N 1.057 116.850 115.700 0.155 0.000 2.481 148 S HA 0.076 4.546 4.470 0.000 0.000 0.231 148 S C 1.880 176.554 174.600 0.124 0.000 0.996 148 S CA 1.095 59.399 58.200 0.173 0.000 0.942 148 S CB -0.646 62.757 63.200 0.337 0.000 0.768 148 S HN 0.828 nan 8.310 nan 0.000 0.520 149 G N -0.209 108.652 108.800 0.102 0.000 2.572 149 G HA2 0.228 4.188 3.960 0.000 0.000 0.216 149 G HA3 0.228 4.188 3.960 0.000 0.000 0.216 149 G C 1.106 176.020 174.900 0.024 0.000 1.133 149 G CA 0.697 45.817 45.100 0.034 0.000 0.791 149 G HN 0.579 nan 8.290 nan 0.000 0.538 150 A N -0.909 121.930 122.820 0.032 0.000 2.226 150 A HA 0.658 4.978 4.320 0.000 0.000 0.207 150 A C 0.447 178.015 177.584 -0.027 0.000 1.293 150 A CA -0.014 52.023 52.037 -0.000 0.000 0.968 150 A CB 0.505 19.510 19.000 0.008 0.000 1.044 150 A HN 0.197 nan 8.150 nan 0.000 0.493 151 L N 0.031 121.237 121.223 -0.028 0.000 2.401 151 L HA 0.661 5.001 4.340 0.000 0.000 0.266 151 L C 0.121 176.991 176.870 0.000 0.000 0.991 151 L CA -1.094 53.729 54.840 -0.027 0.000 0.818 151 L CB 2.008 44.035 42.059 -0.054 0.000 1.321 151 L HN 0.152 nan 8.230 nan 0.000 0.413 152 A N 2.927 125.747 122.820 -0.001 0.000 2.545 152 A HA 0.441 4.761 4.320 0.000 0.000 0.253 152 A C -0.315 177.280 177.584 0.018 0.000 1.074 152 A CA 0.162 52.204 52.037 0.009 0.000 0.760 152 A CB -0.069 18.928 19.000 -0.005 0.000 1.005 152 A HN 0.395 nan 8.150 nan 0.000 0.506 153 V N 5.671 125.609 119.914 0.041 0.000 2.656 153 V HA 0.341 4.461 4.120 0.000 0.000 0.307 153 V C -2.325 173.803 176.094 0.057 0.000 1.051 153 V CA -1.633 60.700 62.300 0.056 0.000 0.893 153 V CB 2.023 33.898 31.823 0.087 0.000 0.999 153 V HN 0.798 nan 8.190 nan 0.000 0.426 154 P HA 0.081 nan 4.420 nan 0.000 0.262 154 P C -0.627 176.754 177.300 0.135 0.000 1.182 154 P CA 0.550 63.623 63.100 -0.046 0.000 0.761 154 P CB -0.119 31.555 31.700 -0.042 0.000 0.795 155 Y N 0.567 120.960 120.300 0.154 0.000 4.177 155 Y HA -0.228 4.322 4.550 0.000 0.000 0.227 155 Y C 0.540 176.555 175.900 0.191 0.000 1.154 155 Y CA 0.825 59.055 58.100 0.216 0.000 1.887 155 Y CB -2.739 35.911 38.460 0.318 0.000 1.594 155 Y HN 0.525 nan 8.280 nan 0.000 0.668 156 E N -1.457 118.879 120.200 0.227 0.000 3.306 156 E HA 0.550 4.900 4.350 0.000 0.000 0.197 156 E C 1.387 178.083 176.600 0.160 0.000 0.980 156 E CA 0.442 56.956 56.400 0.190 0.000 1.259 156 E CB 0.466 30.255 29.700 0.149 0.000 1.112 156 E HN 0.395 nan 8.360 nan 0.000 0.458 157 A N 0.401 123.282 122.820 0.102 0.000 1.873 157 A HA -0.090 4.230 4.320 0.000 0.000 0.215 157 A C 2.142 179.709 177.584 -0.028 0.000 1.186 157 A CA 1.121 53.172 52.037 0.025 0.000 0.616 157 A CB -0.175 18.825 19.000 0.000 0.000 0.823 157 A HN 0.166 nan 8.150 nan 0.000 0.442 158 V N -1.604 118.239 119.914 -0.119 0.000 2.649 158 V HA -0.167 3.953 4.120 0.000 0.000 0.248 158 V C 2.298 178.368 176.094 -0.040 0.000 1.054 158 V CA 1.549 63.724 62.300 -0.208 0.000 1.073 158 V CB -1.070 30.328 31.823 -0.707 0.000 0.699 158 V HN 0.694 nan 8.190 nan 0.000 0.463 159 Y N 2.258 122.523 120.300 -0.058 0.000 2.242 159 Y HA -0.028 4.522 4.550 -0.000 0.000 0.291 159 Y C 2.291 178.184 175.900 -0.012 0.000 1.137 159 Y CA 1.606 59.698 58.100 -0.013 0.000 1.181 159 Y CB -0.525 37.932 38.460 -0.005 0.000 0.989 159 Y HN 0.194 nan 8.280 nan 0.000 0.527 160 G N -0.082 108.781 108.800 0.105 0.000 2.408 160 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 160 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 160 G C 1.814 176.663 174.900 -0.086 0.000 1.150 160 G CA 0.770 45.880 45.100 0.016 0.000 0.776 160 G HN 0.581 nan 8.290 nan 0.000 0.542 161 A N 1.075 123.847 122.820 -0.080 0.000 1.883 161 A HA -0.108 4.212 4.320 0.000 0.000 0.217 161 A C 2.680 180.165 177.584 -0.165 0.000 1.186 161 A CA 2.972 54.947 52.037 -0.104 0.000 0.624 161 A CB -1.286 17.673 19.000 -0.067 0.000 0.822 161 A HN 0.581 nan 8.150 nan 0.000 0.444 162 T N -2.565 111.886 114.554 -0.171 0.000 2.833 162 T HA -0.114 4.237 4.350 0.000 0.000 0.269 162 T C 1.716 176.278 174.700 -0.230 0.000 1.054 162 T CA 1.516 63.504 62.100 -0.187 0.000 1.135 162 T CB -0.190 68.596 68.868 -0.137 0.000 0.869 162 T HN 0.335 nan 8.240 nan 0.000 0.466 163 K N 1.009 121.255 120.400 -0.257 0.000 2.243 163 K HA 0.211 4.531 4.320 0.000 0.000 0.201 163 K C 2.600 179.094 176.600 -0.177 0.000 1.051 163 K CA 1.020 57.181 56.287 -0.211 0.000 0.970 163 K CB -0.836 31.530 32.500 -0.222 0.000 0.755 163 K HN 0.544 nan 8.250 nan 0.000 0.465 164 G N 1.142 109.834 108.800 -0.181 0.000 2.403 164 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 164 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 164 G C 1.660 176.405 174.900 -0.258 0.000 1.154 164 G CA 0.870 45.869 45.100 -0.168 0.000 0.784 164 G HN 0.330 nan 8.290 nan 0.000 0.538 165 A N 0.582 123.171 122.820 -0.384 0.000 1.929 165 A HA 0.108 4.428 4.320 0.000 0.000 0.216 165 A C 2.290 179.484 177.584 -0.651 0.000 1.176 165 A CA 1.679 53.341 52.037 -0.626 0.000 0.628 165 A CB -0.372 18.026 19.000 -1.002 0.000 0.816 165 A HN 0.383 nan 8.150 nan 0.000 0.444 166 M N -0.380 118.932 119.600 -0.479 0.000 2.117 166 M HA -0.193 4.287 4.480 0.000 0.000 0.262 166 M C 1.201 177.262 176.300 -0.397 0.000 1.065 166 M CA 2.282 57.408 55.300 -0.290 0.000 1.114 166 M CB -0.374 32.164 32.600 -0.104 0.000 1.361 166 M HN 0.320 nan 8.290 nan 0.000 0.408 167 D N 0.037 120.265 120.400 -0.286 0.000 2.097 167 D HA -0.207 4.433 4.640 0.000 0.000 0.195 167 D C 1.949 178.099 176.300 -0.250 0.000 0.989 167 D CA 1.329 55.187 54.000 -0.237 0.000 0.827 167 D CB -0.461 40.258 40.800 -0.134 0.000 0.966 167 D HN 0.405 nan 8.370 nan 0.000 0.456 168 Q N 0.410 120.061 119.800 -0.247 0.000 2.119 168 Q HA -0.078 4.262 4.340 0.000 0.000 0.201 168 Q C 2.028 177.875 176.000 -0.255 0.000 0.972 168 Q CA 0.756 56.428 55.803 -0.218 0.000 0.847 168 Q CB -0.533 28.081 28.738 -0.207 0.000 0.903 168 Q HN 0.267 nan 8.270 nan 0.000 0.433 169 L N -0.144 120.881 121.223 -0.330 0.000 2.083 169 L HA -0.129 4.211 4.340 0.000 0.000 0.209 169 L C 1.927 178.534 176.870 -0.438 0.000 1.083 169 L CA 2.174 56.797 54.840 -0.362 0.000 0.752 169 L CB -0.871 41.003 42.059 -0.310 0.000 0.899 169 L HN 0.217 nan 8.230 nan 0.000 0.433 170 T N -0.429 113.801 114.554 -0.540 0.000 2.708 170 T HA -0.188 4.162 4.350 0.000 0.000 0.266 170 T C 1.964 176.533 174.700 -0.219 0.000 1.037 170 T CA 1.743 63.573 62.100 -0.450 0.000 1.146 170 T CB -0.211 68.418 68.868 -0.398 0.000 0.865 170 T HN 0.375 nan 8.240 nan 0.000 0.435 171 R N 0.256 120.659 120.500 -0.163 0.000 2.080 171 R HA -0.076 4.264 4.340 0.000 0.000 0.236 171 R C 2.856 179.185 176.300 0.048 0.000 1.137 171 R CA 1.625 57.702 56.100 -0.038 0.000 0.943 171 R CB -1.041 29.248 30.300 -0.017 0.000 0.846 171 R HN 0.370 nan 8.270 nan 0.000 0.431 172 C N 0.936 120.211 119.300 -0.042 0.000 2.413 172 C HA -0.082 4.378 4.460 0.000 0.000 0.276 172 C C 2.618 177.561 174.990 -0.079 0.000 1.248 172 C CA 0.625 59.625 59.018 -0.029 0.000 1.742 172 C CB -0.933 26.732 27.740 -0.126 0.000 2.017 172 C HN 0.442 nan 8.230 nan 0.000 0.481 173 L N 0.857 121.921 121.223 -0.265 0.000 2.275 173 L HA -0.106 4.234 4.340 0.000 0.000 0.215 173 L C 2.783 179.480 176.870 -0.288 0.000 1.119 173 L CA 1.162 55.698 54.840 -0.506 0.000 0.790 173 L CB -0.707 40.886 42.059 -0.776 0.000 0.919 173 L HN 0.348 nan 8.230 nan 0.000 0.443 174 A N -0.118 122.605 122.820 -0.162 0.000 1.969 174 A HA -0.167 4.153 4.320 0.000 0.000 0.218 174 A C 1.941 179.375 177.584 -0.250 0.000 1.169 174 A CA 1.407 53.325 52.037 -0.197 0.000 0.635 174 A CB -0.474 18.358 19.000 -0.280 0.000 0.810 174 A HN 0.296 nan 8.150 nan 0.000 0.445 175 F N -0.290 119.622 119.950 -0.064 0.000 2.147 175 F HA 0.034 4.561 4.527 0.000 0.000 0.291 175 F C 2.438 178.252 175.800 0.023 0.000 1.093 175 F CA 1.362 59.348 58.000 -0.024 0.000 1.263 175 F CB -0.406 38.569 39.000 -0.042 0.000 1.036 175 F HN 0.205 nan 8.300 nan 0.000 0.481 176 E N -0.901 119.409 120.200 0.183 0.000 2.118 176 E HA -0.226 4.124 4.350 0.000 0.000 0.195 176 E C 1.180 178.024 176.600 0.407 0.000 0.992 176 E CA 1.267 57.789 56.400 0.204 0.000 0.804 176 E CB -0.245 29.512 29.700 0.096 0.000 0.741 176 E HN 0.409 nan 8.360 nan 0.000 0.458 177 W N -0.289 121.029 121.300 0.030 0.000 3.330 177 W HA 0.408 5.068 4.660 -0.000 0.000 0.348 177 W C 1.648 178.193 176.519 0.043 0.000 1.205 177 W CA -0.613 56.761 57.345 0.047 0.000 1.841 177 W CB -0.636 28.850 29.460 0.043 0.000 1.084 177 W HN 0.054 nan 8.180 nan 0.000 0.665 178 A N 1.515 124.461 122.820 0.211 0.000 1.902 178 A HA -0.235 4.085 4.320 0.000 0.000 0.217 178 A C 2.139 179.782 177.584 0.097 0.000 1.181 178 A CA 2.097 54.193 52.037 0.099 0.000 0.623 178 A CB -0.570 18.450 19.000 0.033 0.000 0.818 178 A HN 0.380 nan 8.150 nan 0.000 0.443 179 K N -0.711 119.756 120.400 0.113 0.000 2.442 179 K HA -0.125 4.195 4.320 0.000 0.000 0.198 179 K C -0.144 176.491 176.600 0.058 0.000 1.044 179 K CA 1.539 57.873 56.287 0.079 0.000 0.948 179 K CB -0.198 32.351 32.500 0.081 0.000 0.762 179 K HN 0.344 nan 8.250 nan 0.000 0.472 180 D N 1.124 121.573 120.400 0.082 0.000 2.368 180 D HA -0.016 4.624 4.640 0.000 0.000 0.218 180 D C -0.314 176.001 176.300 0.025 0.000 1.112 180 D CA -0.072 53.945 54.000 0.029 0.000 0.834 180 D CB -0.074 40.742 40.800 0.026 0.000 0.953 180 D HN 0.220 nan 8.370 nan 0.000 0.505 181 N N 0.682 119.409 118.700 0.044 0.000 2.735 181 N HA -0.190 4.550 4.740 0.000 0.000 0.248 181 N C -1.065 174.471 175.510 0.044 0.000 1.083 181 N CA 0.357 53.425 53.050 0.030 0.000 0.703 181 N CB -1.409 37.080 38.487 0.003 0.000 1.005 181 N HN 0.306 nan 8.380 nan 0.000 0.550 182 I N 0.701 121.331 120.570 0.100 0.000 2.354 182 I HA 0.307 4.477 4.170 0.000 0.000 0.292 182 I C 0.499 176.684 176.117 0.113 0.000 0.989 182 I CA -0.669 60.716 61.300 0.142 0.000 1.188 182 I CB 1.413 39.596 38.000 0.306 0.000 1.342 182 I HN -0.008 nan 8.210 nan 0.000 0.457 183 R N 5.088 125.621 120.500 0.055 0.000 2.294 183 R HA 0.622 4.962 4.340 0.000 0.000 0.319 183 R C -1.194 175.117 176.300 0.018 0.000 0.984 183 R CA -0.647 55.453 56.100 -0.001 0.000 0.861 183 R CB 1.902 32.175 30.300 -0.046 0.000 1.104 183 R HN 0.331 nan 8.270 nan 0.000 0.451 184 V N 3.681 123.595 119.914 0.001 0.000 2.378 184 V HA 0.353 4.473 4.120 0.000 0.000 0.288 184 V C -0.421 175.683 176.094 0.017 0.000 1.016 184 V CA -0.774 61.550 62.300 0.041 0.000 0.840 184 V CB 1.393 33.239 31.823 0.039 0.000 0.994 184 V HN 0.826 nan 8.190 nan 0.000 0.431 185 N N 1.957 120.687 118.700 0.050 0.000 2.509 185 N HA 0.846 5.586 4.740 0.000 0.000 0.280 185 N C -0.286 175.277 175.510 0.089 0.000 1.306 185 N CA -0.562 52.500 53.050 0.020 0.000 0.782 185 N CB 2.196 40.663 38.487 -0.033 0.000 1.493 185 N HN 0.811 nan 8.380 nan 0.000 0.498 186 G N -0.408 108.398 108.800 0.010 0.000 2.542 186 G HA2 0.563 4.523 3.960 0.000 0.000 0.311 186 G HA3 0.563 4.523 3.960 0.000 0.000 0.311 186 G C -1.451 173.400 174.900 -0.083 0.000 1.298 186 G CA -0.330 44.776 45.100 0.009 0.000 0.973 186 G HN 0.340 nan 8.290 nan 0.000 0.487 187 V N 1.350 121.232 119.914 -0.054 0.000 2.376 187 V HA 0.651 4.771 4.120 0.000 0.000 0.287 187 V C 0.619 176.669 176.094 -0.073 0.000 1.015 187 V CA -0.575 61.673 62.300 -0.086 0.000 0.834 187 V CB 1.540 33.349 31.823 -0.023 0.000 1.001 187 V HN 0.955 nan 8.190 nan 0.000 0.428 188 G N 6.756 115.442 108.800 -0.190 0.000 2.428 188 G HA2 0.590 4.550 3.960 0.000 0.000 0.320 188 G HA3 0.590 4.550 3.960 0.000 0.000 0.320 188 G C -2.569 172.473 174.900 0.237 0.000 1.098 188 G CA -1.237 43.882 45.100 0.032 0.000 0.984 188 G HN 0.471 nan 8.290 nan 0.000 0.444 189 P HA 0.252 nan 4.420 nan 0.000 0.276 189 P C 0.588 178.002 177.300 0.189 0.000 1.244 189 P CA 0.003 63.206 63.100 0.172 0.000 0.801 189 P CB 2.284 34.066 31.700 0.137 0.000 1.006 190 G N 0.679 109.565 108.800 0.144 0.000 3.075 190 G HA2 0.409 4.369 3.960 0.000 0.000 0.156 190 G HA3 0.409 4.369 3.960 0.000 0.000 0.156 190 G C -0.221 174.736 174.900 0.094 0.000 1.403 190 G CA -0.469 44.697 45.100 0.109 0.000 1.033 190 G HN 0.462 nan 8.290 nan 0.000 0.589 191 V N 0.057 120.014 119.914 0.071 0.000 2.387 191 V HA 0.481 4.601 4.120 0.000 0.000 0.260 191 V C -0.408 175.723 176.094 0.062 0.000 1.054 191 V CA -0.849 61.489 62.300 0.064 0.000 0.967 191 V CB 0.156 32.009 31.823 0.049 0.000 1.036 191 V HN 0.281 nan 8.190 nan 0.000 0.481 192 I N 4.575 125.186 120.570 0.069 0.000 2.354 192 I HA 0.499 4.669 4.170 0.000 0.000 0.292 192 I C 0.887 177.039 176.117 0.059 0.000 0.989 192 I CA -0.564 60.776 61.300 0.067 0.000 1.188 192 I CB 1.545 39.592 38.000 0.079 0.000 1.342 192 I HN 0.790 nan 8.210 nan 0.000 0.457 193 A N 5.950 128.801 122.820 0.051 0.000 2.541 193 A HA 0.375 4.695 4.320 0.000 0.000 0.293 193 A C 0.903 178.514 177.584 0.044 0.000 1.307 193 A CA -0.198 51.864 52.037 0.042 0.000 0.978 193 A CB -0.751 18.270 19.000 0.035 0.000 1.111 193 A HN 0.816 nan 8.150 nan 0.000 0.535 203 D N 2.253 122.603 120.400 -0.083 0.000 2.264 203 D HA 0.146 4.786 4.640 0.000 0.000 0.250 203 D C -1.931 174.332 176.300 -0.061 0.000 1.113 203 D CA -1.706 52.245 54.000 -0.082 0.000 0.871 203 D CB 1.695 42.419 40.800 -0.126 0.000 1.167 203 D HN -0.120 nan 8.370 nan 0.000 0.447 204 P HA -0.180 nan 4.420 nan 0.000 0.216 204 P C 0.651 177.939 177.300 -0.019 0.000 1.157 204 P CA 1.459 64.544 63.100 -0.025 0.000 0.880 204 P CB 0.397 32.087 31.700 -0.017 0.000 0.791 205 E N -0.938 119.253 120.200 -0.017 0.000 2.107 205 E HA -0.129 4.221 4.350 0.000 0.000 0.191 205 E C 2.111 178.711 176.600 0.000 0.000 0.982 205 E CA 0.999 57.404 56.400 0.009 0.000 0.809 205 E CB -0.720 29.006 29.700 0.044 0.000 0.756 205 E HN 0.398 nan 8.360 nan 0.000 0.459 206 Q N 0.187 119.954 119.800 -0.054 0.000 2.297 206 Q HA -0.027 4.313 4.340 0.000 0.000 0.204 206 Q C 1.767 177.730 176.000 -0.062 0.000 0.962 206 Q CA 0.715 56.464 55.803 -0.091 0.000 0.879 206 Q CB 0.051 28.656 28.738 -0.222 0.000 0.947 206 Q HN 0.206 nan 8.270 nan 0.000 0.462 207 K N 1.077 121.448 120.400 -0.047 0.000 2.025 207 K HA -0.181 4.139 4.320 0.000 0.000 0.207 207 K C 2.091 178.683 176.600 -0.013 0.000 1.049 207 K CA 1.566 57.834 56.287 -0.031 0.000 0.933 207 K CB -0.039 32.445 32.500 -0.026 0.000 0.714 207 K HN 0.355 nan 8.250 nan 0.000 0.438 208 E N 0.944 121.141 120.200 -0.005 0.000 2.072 208 E HA -0.181 4.169 4.350 0.000 0.000 0.191 208 E C 1.583 178.191 176.600 0.013 0.000 0.985 208 E CA 1.103 57.507 56.400 0.006 0.000 0.801 208 E CB -0.230 29.476 29.700 0.010 0.000 0.750 208 E HN 0.130 nan 8.360 nan 0.000 0.452 209 N N 0.935 119.646 118.700 0.018 0.000 2.166 209 N HA -0.131 4.609 4.740 0.000 0.000 0.186 209 N C 1.871 177.396 175.510 0.025 0.000 1.019 209 N CA 1.006 54.075 53.050 0.031 0.000 0.856 209 N CB -0.294 38.228 38.487 0.057 0.000 0.993 209 N HN 0.257 nan 8.380 nan 0.000 0.426 210 L N 0.927 122.157 121.223 0.011 0.000 2.156 210 L HA 0.054 4.394 4.340 0.000 0.000 0.208 210 L C 1.433 178.313 176.870 0.016 0.000 1.095 210 L CA 1.547 56.394 54.840 0.012 0.000 0.770 210 L CB -0.535 41.523 42.059 -0.002 0.000 0.914 210 L HN -0.008 nan 8.230 nan 0.000 0.439 211 N N 0.218 118.926 118.700 0.012 0.000 2.216 211 N HA -0.135 4.605 4.740 0.000 0.000 0.183 211 N C 1.692 177.213 175.510 0.019 0.000 1.017 211 N CA 1.222 54.280 53.050 0.014 0.000 0.861 211 N CB -0.128 38.365 38.487 0.010 0.000 0.986 211 N HN 0.443 nan 8.380 nan 0.000 0.428 212 K N 0.566 120.978 120.400 0.020 0.000 2.097 212 K HA -0.021 4.299 4.320 0.000 0.000 0.206 212 K C 1.961 178.576 176.600 0.026 0.000 1.049 212 K CA 0.722 57.023 56.287 0.022 0.000 0.933 212 K CB -0.111 32.402 32.500 0.022 0.000 0.717 212 K HN 0.174 nan 8.250 nan 0.000 0.442 213 L N 0.537 121.777 121.223 0.027 0.000 2.072 213 L HA -0.126 4.214 4.340 0.000 0.000 0.205 213 L C 2.302 179.189 176.870 0.027 0.000 1.079 213 L CA 0.997 55.854 54.840 0.029 0.000 0.752 213 L CB -0.374 41.705 42.059 0.034 0.000 0.906 213 L HN 0.131 nan 8.230 nan 0.000 0.436 214 I N 0.147 120.732 120.570 0.026 0.000 2.315 214 I HA -0.280 3.890 4.170 0.000 0.000 0.248 214 I C 2.126 178.258 176.117 0.026 0.000 1.117 214 I CA 1.521 62.836 61.300 0.024 0.000 1.404 214 I CB -0.327 37.686 38.000 0.022 0.000 1.071 214 I HN 0.298 nan 8.210 nan 0.000 0.419 215 D N 0.852 121.269 120.400 0.028 0.000 2.219 215 D HA -0.177 4.463 4.640 0.000 0.000 0.205 215 D C 2.095 178.423 176.300 0.046 0.000 0.970 215 D CA 1.052 55.073 54.000 0.035 0.000 0.851 215 D CB 0.146 40.965 40.800 0.031 0.000 0.943 215 D HN 0.038 nan 8.370 nan 0.000 0.488 216 R N -0.822 119.703 120.500 0.041 0.000 2.317 216 R HA 0.277 4.617 4.340 0.000 0.000 0.208 216 R C -0.196 176.125 176.300 0.035 0.000 0.914 216 R CA -0.147 55.982 56.100 0.049 0.000 1.060 216 R CB 0.023 30.347 30.300 0.040 0.000 1.015 216 R HN 0.177 nan 8.270 nan 0.000 0.498 217 C N -0.535 118.778 119.300 0.022 0.000 2.459 217 C HA 0.416 4.876 4.460 0.000 0.000 0.374 217 C C 2.039 177.019 174.990 -0.016 0.000 1.241 217 C CA -0.538 58.482 59.018 0.003 0.000 2.352 217 C CB 1.274 29.019 27.740 0.009 0.000 2.490 217 C HN 0.543 nan 8.230 nan 0.000 0.583 218 A N 1.484 124.274 122.820 -0.051 0.000 1.897 218 A HA -0.020 4.300 4.320 0.000 0.000 0.215 218 A C 1.785 179.335 177.584 -0.056 0.000 1.181 218 A CA 1.306 53.285 52.037 -0.097 0.000 0.620 218 A CB -0.445 18.478 19.000 -0.129 0.000 0.821 218 A HN 0.867 nan 8.150 nan 0.000 0.443 219 L N -1.738 119.466 121.223 -0.032 0.000 2.552 219 L HA 0.054 4.394 4.340 0.000 0.000 0.227 219 L C 0.589 177.457 176.870 -0.003 0.000 1.146 219 L CA 0.140 54.971 54.840 -0.016 0.000 0.858 219 L CB -0.375 41.678 42.059 -0.009 0.000 0.969 219 L HN 0.357 nan 8.230 nan 0.000 0.451 220 R N 1.455 121.956 120.500 0.002 0.000 3.251 220 R HA -0.195 4.145 4.340 0.000 0.000 0.249 220 R C -0.426 175.882 176.300 0.014 0.000 0.949 220 R CA 0.589 56.697 56.100 0.013 0.000 0.645 220 R CB -1.399 28.911 30.300 0.017 0.000 1.065 220 R HN 0.612 nan 8.270 nan 0.000 0.452 221 R N -1.696 118.813 120.500 0.015 0.000 2.709 221 R HA 0.408 4.748 4.340 0.000 0.000 0.270 221 R C -0.785 175.528 176.300 0.022 0.000 1.038 221 R CA -1.196 54.914 56.100 0.017 0.000 0.872 221 R CB 0.803 31.112 30.300 0.015 0.000 1.259 221 R HN -0.041 nan 8.270 nan 0.000 0.473 222 M N 1.098 120.713 119.600 0.025 0.000 2.247 222 M HA 0.361 4.841 4.480 0.000 0.000 0.326 222 M C 0.823 177.143 176.300 0.034 0.000 1.134 222 M CA -0.072 55.247 55.300 0.032 0.000 1.136 222 M CB 1.211 33.830 32.600 0.032 0.000 1.454 222 M HN 0.866 nan 8.290 nan 0.000 0.467 223 G N 0.876 109.701 108.800 0.042 0.000 2.547 223 G HA2 0.456 4.416 3.960 0.000 0.000 0.291 223 G HA3 0.456 4.416 3.960 0.000 0.000 0.291 223 G C -0.981 173.948 174.900 0.048 0.000 1.211 223 G CA -0.572 44.554 45.100 0.044 0.000 0.950 223 G HN 0.729 nan 8.290 nan 0.000 0.504 224 E N 0.090 120.321 120.200 0.051 0.000 2.207 224 E HA 0.240 4.590 4.350 0.000 0.000 0.270 224 E C -1.774 174.868 176.600 0.070 0.000 0.927 224 E CA -1.704 54.731 56.400 0.059 0.000 0.799 224 E CB 2.727 32.461 29.700 0.057 0.000 1.172 224 E HN 0.093 nan 8.360 nan 0.000 0.404 225 P HA -0.280 nan 4.420 nan 0.000 0.217 225 P C 0.884 178.237 177.300 0.088 0.000 1.148 225 P CA 1.720 64.882 63.100 0.103 0.000 0.834 225 P CB 0.119 31.907 31.700 0.146 0.000 0.783 226 K N -0.448 120.003 120.400 0.084 0.000 2.366 226 K HA -0.030 4.290 4.320 0.000 0.000 0.198 226 K C 1.660 178.287 176.600 0.046 0.000 1.044 226 K CA 1.026 57.352 56.287 0.063 0.000 0.973 226 K CB -0.358 32.185 32.500 0.073 0.000 0.767 226 K HN 0.127 nan 8.250 nan 0.000 0.475 227 E N 0.880 121.108 120.200 0.048 0.000 2.158 227 E HA -0.088 4.262 4.350 0.000 0.000 0.191 227 E C 1.883 178.505 176.600 0.036 0.000 0.982 227 E CA 0.620 57.043 56.400 0.037 0.000 0.823 227 E CB 0.030 29.753 29.700 0.038 0.000 0.766 227 E HN 0.265 nan 8.360 nan 0.000 0.468 228 L N 0.418 121.668 121.223 0.045 0.000 2.162 228 L HA 0.059 4.399 4.340 0.000 0.000 0.205 228 L C 2.229 179.115 176.870 0.027 0.000 1.086 228 L CA 1.226 56.093 54.840 0.044 0.000 0.778 228 L CB -0.136 41.959 42.059 0.059 0.000 0.928 228 L HN -0.004 nan 8.230 nan 0.000 0.446 229 A N -0.100 122.733 122.820 0.023 0.000 1.972 229 A HA -0.132 4.188 4.320 0.000 0.000 0.219 229 A C 2.440 180.014 177.584 -0.016 0.000 1.169 229 A CA 1.542 53.577 52.037 -0.004 0.000 0.635 229 A CB -1.042 17.952 19.000 -0.011 0.000 0.810 229 A HN 0.568 nan 8.150 nan 0.000 0.446 230 A N -0.933 121.888 122.820 0.002 0.000 1.940 230 A HA -0.171 4.149 4.320 0.000 0.000 0.219 230 A C 2.144 179.727 177.584 -0.002 0.000 1.176 230 A CA 2.300 54.339 52.037 0.002 0.000 0.631 230 A CB -0.446 18.561 19.000 0.012 0.000 0.814 230 A HN 0.569 nan 8.150 nan 0.000 0.446 231 M N -0.440 119.168 119.600 0.013 0.000 2.200 231 M HA -0.016 4.464 4.480 0.000 0.000 0.265 231 M C 1.837 178.150 176.300 0.022 0.000 1.066 231 M CA 1.460 56.790 55.300 0.051 0.000 1.127 231 M CB -0.456 32.169 32.600 0.041 0.000 1.379 231 M HN 0.105 nan 8.290 nan 0.000 0.420 232 V N 0.406 120.303 119.914 -0.029 0.000 2.270 232 V HA -0.220 3.900 4.120 0.000 0.000 0.245 232 V C 2.577 178.585 176.094 -0.144 0.000 1.043 232 V CA 1.803 64.061 62.300 -0.069 0.000 1.014 232 V CB -1.727 30.060 31.823 -0.059 0.000 0.645 232 V HN 0.601 nan 8.190 nan 0.000 0.447 233 A N -0.073 122.644 122.820 -0.172 0.000 1.865 233 A HA -0.288 4.032 4.320 0.000 0.000 0.217 233 A C 2.138 179.301 177.584 -0.702 0.000 1.191 233 A CA 2.295 54.154 52.037 -0.297 0.000 0.623 233 A CB -0.856 18.024 19.000 -0.200 0.000 0.826 233 A HN 0.530 nan 8.150 nan 0.000 0.444 234 F N 0.853 120.304 119.950 -0.832 0.000 2.065 234 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 234 F C 1.858 177.376 175.800 -0.470 0.000 1.112 234 F CA 1.887 59.333 58.000 -0.923 0.000 1.212 234 F CB -0.541 38.258 39.000 -0.333 0.000 0.975 234 F HN 0.147 nan 8.300 nan 0.000 0.476 235 L N -0.663 120.236 121.223 -0.540 0.000 2.349 235 L HA -0.293 4.047 4.340 0.000 0.000 0.220 235 L C 2.221 178.864 176.870 -0.379 0.000 1.130 235 L CA 0.983 55.540 54.840 -0.472 0.000 0.791 235 L CB -0.971 40.965 42.059 -0.204 0.000 0.918 235 L HN 0.340 nan 8.230 nan 0.000 0.444 236 C N -1.510 117.586 119.300 -0.339 0.000 2.634 236 C HA 0.132 4.592 4.460 0.000 0.000 0.268 236 C C 1.215 176.183 174.990 -0.037 0.000 1.322 236 C CA -1.053 57.864 59.018 -0.168 0.000 1.737 236 C CB -0.560 27.114 27.740 -0.109 0.000 1.976 236 C HN 0.126 nan 8.230 nan 0.000 0.547 237 F N 2.225 122.039 119.950 -0.226 0.000 2.553 237 F HA 0.193 4.720 4.527 0.000 0.000 0.356 237 F C -1.129 174.507 175.800 -0.274 0.000 1.142 237 F CA -2.214 55.661 58.000 -0.207 0.000 1.322 237 F CB -0.512 38.379 39.000 -0.182 0.000 1.126 237 F HN 0.012 nan 8.300 nan 0.000 0.599 238 P HA -0.102 nan 4.420 nan 0.000 0.225 238 P C 1.164 178.350 177.300 -0.190 0.000 1.148 238 P CA 1.700 64.728 63.100 -0.121 0.000 0.779 238 P CB 0.137 31.760 31.700 -0.129 0.000 0.780 239 A N 0.380 123.028 122.820 -0.286 0.000 1.972 239 A HA -0.024 4.296 4.320 0.000 0.000 0.219 239 A C 2.020 179.449 177.584 -0.258 0.000 1.169 239 A CA 1.634 53.431 52.037 -0.400 0.000 0.635 239 A CB -1.333 17.150 19.000 -0.862 0.000 0.810 239 A HN 0.213 nan 8.150 nan 0.000 0.446 240 A N 0.477 123.091 122.820 -0.343 0.000 2.359 240 A HA 0.331 4.651 4.320 0.000 0.000 0.240 240 A C 1.870 179.356 177.584 -0.164 0.000 1.306 240 A CA 0.868 52.695 52.037 -0.350 0.000 0.898 240 A CB -0.968 17.570 19.000 -0.771 0.000 0.956 240 A HN 0.805 nan 8.150 nan 0.000 0.497 241 S N -1.085 114.555 115.700 -0.100 0.000 2.407 241 S HA -0.268 4.202 4.470 0.000 0.000 0.235 241 S C 1.464 176.106 174.600 0.069 0.000 1.036 241 S CA 1.675 59.856 58.200 -0.031 0.000 1.013 241 S CB -0.586 62.595 63.200 -0.031 0.000 0.820 241 S HN 0.655 nan 8.310 nan 0.000 0.476 242 Y N 1.756 122.011 120.300 -0.075 0.000 2.457 242 Y HA 0.461 5.011 4.550 -0.000 0.000 0.263 242 Y C 0.088 175.955 175.900 -0.055 0.000 1.164 242 Y CA -1.227 56.841 58.100 -0.054 0.000 1.274 242 Y CB 0.297 38.740 38.460 -0.029 0.000 1.097 242 Y HN 0.064 nan 8.280 nan 0.000 0.523 243 V N 0.948 120.830 119.914 -0.053 0.000 2.383 243 V HA 0.492 4.612 4.120 0.000 0.000 0.275 243 V C 0.142 176.150 176.094 -0.144 0.000 1.036 243 V CA -0.110 62.124 62.300 -0.109 0.000 0.889 243 V CB 1.034 32.826 31.823 -0.053 0.000 0.985 243 V HN 0.180 nan 8.190 nan 0.000 0.459 244 T N 2.752 117.196 114.554 -0.183 0.000 2.886 244 T HA 0.560 4.910 4.350 0.000 0.000 0.330 244 T C 0.450 175.032 174.700 -0.197 0.000 1.488 244 T CA 0.610 62.602 62.100 -0.180 0.000 1.054 244 T CB 1.366 70.108 68.868 -0.211 0.000 1.348 244 T HN 1.655 nan 8.240 nan 0.000 0.489 245 G N 2.446 111.148 108.800 -0.164 0.000 2.160 245 G HA2 -0.169 3.791 3.960 0.000 0.000 0.251 245 G HA3 -0.169 3.791 3.960 0.000 0.000 0.251 245 G C -0.071 174.775 174.900 -0.090 0.000 1.008 245 G CA 0.426 45.444 45.100 -0.137 0.000 0.724 245 G HN 0.719 nan 8.290 nan 0.000 0.514 246 Q N -0.558 119.190 119.800 -0.087 0.000 2.257 246 Q HA 0.646 4.986 4.340 0.000 0.000 0.262 246 Q C 0.021 175.962 176.000 -0.097 0.000 0.997 246 Q CA -0.667 55.091 55.803 -0.075 0.000 0.873 246 Q CB 1.854 30.555 28.738 -0.062 0.000 1.312 246 Q HN 0.268 nan 8.270 nan 0.000 0.450 247 I N 3.242 123.735 120.570 -0.129 0.000 2.437 247 I HA 0.404 4.574 4.170 0.000 0.000 0.279 247 I C -0.163 175.728 176.117 -0.376 0.000 1.028 247 I CA -0.425 60.721 61.300 -0.255 0.000 1.142 247 I CB 0.608 38.459 38.000 -0.248 0.000 1.266 247 I HN 0.462 nan 8.210 nan 0.000 0.461 248 I N 6.360 126.720 120.570 -0.350 0.000 2.354 248 I HA 0.288 4.458 4.170 0.000 0.000 0.292 248 I C -0.699 175.200 176.117 -0.363 0.000 0.989 248 I CA -0.710 60.438 61.300 -0.255 0.000 1.188 248 I CB 1.129 39.083 38.000 -0.076 0.000 1.342 248 I HN 0.285 nan 8.210 nan 0.000 0.457 249 Y N 5.213 125.530 120.300 0.029 0.000 2.326 249 Y HA 0.383 4.933 4.550 -0.000 0.000 0.337 249 Y C 0.168 176.084 175.900 0.028 0.000 1.023 249 Y CA -0.749 57.369 58.100 0.030 0.000 1.143 249 Y CB 1.311 39.787 38.460 0.026 0.000 1.183 249 Y HN 0.176 nan 8.280 nan 0.000 0.485 250 V N 4.290 124.304 119.914 0.167 0.000 2.239 250 V HA 0.192 4.312 4.120 0.000 0.000 0.267 250 V C -0.530 175.634 176.094 0.117 0.000 1.056 250 V CA -0.491 61.872 62.300 0.106 0.000 0.830 250 V CB 0.271 32.137 31.823 0.071 0.000 1.090 250 V HN 0.897 nan 8.190 nan 0.000 0.459 251 D N 1.852 122.316 120.400 0.106 0.000 2.594 251 D HA 0.175 4.815 4.640 0.000 0.000 0.256 251 D C 1.239 177.565 176.300 0.044 0.000 1.393 251 D CA 0.228 54.277 54.000 0.081 0.000 0.797 251 D CB 0.345 41.197 40.800 0.086 0.000 1.110 251 D HN 0.581 nan 8.370 nan 0.000 0.495 252 G N 0.372 109.193 108.800 0.034 0.000 2.233 252 G HA2 -0.053 3.907 3.960 0.000 0.000 0.270 252 G HA3 -0.053 3.907 3.960 0.000 0.000 0.270 252 G C 1.257 176.154 174.900 -0.005 0.000 1.011 252 G CA 0.758 45.866 45.100 0.012 0.000 0.762 252 G HN 1.495 nan 8.290 nan 0.000 0.511 253 G N -1.924 106.875 108.800 -0.001 0.000 2.175 253 G HA2 -0.137 3.823 3.960 0.000 0.000 0.244 253 G HA3 -0.137 3.823 3.960 0.000 0.000 0.244 253 G C 1.167 176.051 174.900 -0.026 0.000 0.982 253 G CA 1.032 46.118 45.100 -0.023 0.000 0.641 253 G HN 1.555 nan 8.290 nan 0.000 0.527 254 L N 0.463 121.677 121.223 -0.015 0.000 1.971 254 L HA 0.010 4.350 4.340 0.000 0.000 0.215 254 L C 2.888 179.728 176.870 -0.050 0.000 1.072 254 L CA 3.087 57.914 54.840 -0.021 0.000 0.758 254 L CB -0.450 41.602 42.059 -0.011 0.000 0.889 254 L HN 0.311 nan 8.230 nan 0.000 0.433 255 M N -0.606 118.936 119.600 -0.098 0.000 2.144 255 M HA -0.187 4.293 4.480 0.000 0.000 0.260 255 M C 2.131 178.375 176.300 -0.093 0.000 1.067 255 M CA 1.865 57.064 55.300 -0.169 0.000 1.095 255 M CB -1.667 30.732 32.600 -0.335 0.000 1.365 255 M HN 0.504 nan 8.290 nan 0.000 0.406 256 A N -0.418 122.372 122.820 -0.049 0.000 2.238 256 A HA 0.018 4.338 4.320 0.000 0.000 0.208 256 A C 0.971 178.556 177.584 0.002 0.000 1.177 256 A CA 0.020 52.044 52.037 -0.022 0.000 0.804 256 A CB -0.588 18.401 19.000 -0.018 0.000 0.823 256 A HN 0.430 nan 8.150 nan 0.000 0.482 257 N N -1.612 117.093 118.700 0.008 0.000 2.463 257 N HA 0.357 5.097 4.740 0.000 0.000 0.270 257 N C 0.407 175.959 175.510 0.070 0.000 1.205 257 N CA 0.154 53.243 53.050 0.064 0.000 0.974 257 N CB 1.380 39.906 38.487 0.064 0.000 1.197 257 N HN 0.197 nan 8.380 nan 0.000 0.504 258 C N -0.788 118.580 119.300 0.114 0.000 3.330 258 C HA 0.496 4.955 4.460 0.000 0.000 0.411 258 C C 1.554 176.577 174.990 0.056 0.000 1.640 258 C CA 0.690 59.748 59.018 0.066 0.000 2.082 258 C CB -0.116 27.656 27.740 0.053 0.000 2.488 258 C HN 0.723 nan 8.230 nan 0.000 0.520 259 G N -0.268 108.567 108.800 0.057 0.000 3.192 259 G HA2 0.340 4.300 3.960 0.000 0.000 0.239 259 G HA3 0.340 4.300 3.960 0.000 0.000 0.239 259 G C 0.252 175.101 174.900 -0.085 0.000 1.084 259 G CA 0.109 45.184 45.100 -0.043 0.000 0.784 259 G HN 0.398 nan 8.290 nan 0.000 0.540 260 F N 0.000 119.948 119.950 -0.004 0.000 2.286 260 F HA 0.000 4.527 4.527 0.000 0.000 0.279 260 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 260 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574