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 1er8_1_E DATA FIRST_RESID -2 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVDGQTIYT PSKSTAKLLS GATWSISYGD GSSSGDVYTD TVSVGGLTVT DATA SEQUENCE GQAVESAKKV SSSFTEDSTI DGLLGLAFST LNTVSPQQKT FFDNAKASLD DATA SEQUENCE SPVFTADLGY HAXXPGTYNF GFIDTTAYTG SITYTASTKQ GFWEWTSTGY DATA SEQUENCE AVGSGFSTSI XXXDGIADTG TTLLYLPATV VSAYWAQVSG KSSSSVGGYV DATA SEQUENCE FPcSATLPSF TFGVGSARIV IPGDYIDFGP ISTGScFGGI QSXXXXSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TPTLGFASK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.670 174.600 0.116 0.000 1.055 -2 S CA 0.000 58.239 58.200 0.064 0.000 1.107 -2 S CB 0.000 63.229 63.200 0.048 0.000 0.593 -1 T N -1.367 113.261 114.554 0.123 0.000 2.864 -1 T HA 0.918 5.253 4.350 -0.024 0.000 0.299 -1 T C -0.008 174.852 174.700 0.266 0.000 1.166 -1 T CA -0.439 61.801 62.100 0.233 0.000 1.007 -1 T CB 1.306 70.261 68.868 0.146 0.000 1.219 -1 T HN 1.824 nan 8.240 nan 0.000 0.506 0 G N -0.439 108.635 108.800 0.456 0.000 2.571 0 G HA2 0.610 4.555 3.960 -0.024 0.000 0.304 0 G HA3 0.610 4.555 3.960 -0.024 0.000 0.304 0 G C -1.398 173.834 174.900 0.553 0.000 1.314 0 G CA -0.771 44.584 45.100 0.425 0.000 0.975 0 G HN 0.863 nan 8.290 nan 0.000 0.485 1 S N -0.607 115.337 115.700 0.407 0.000 2.614 1 S HA 0.816 5.272 4.470 -0.024 0.000 0.288 1 S C -0.333 174.439 174.600 0.285 0.000 1.137 1 S CA -0.054 58.379 58.200 0.388 0.000 0.992 1 S CB 1.130 64.558 63.200 0.380 0.000 1.026 1 S HN 1.654 nan 8.310 nan 0.000 0.486 2 A N 3.222 126.209 122.820 0.279 0.000 2.498 2 A HA 0.822 5.128 4.320 -0.024 0.000 0.298 2 A C -0.347 177.311 177.584 0.124 0.000 1.075 2 A CA -0.679 51.464 52.037 0.176 0.000 0.714 2 A CB 1.625 20.731 19.000 0.177 0.000 1.299 2 A HN 0.619 nan 8.150 nan 0.000 0.407 3 T N 1.266 115.860 114.554 0.067 0.000 2.882 3 T HA 0.583 4.918 4.350 -0.024 0.000 0.287 3 T C -0.126 174.583 174.700 0.015 0.000 0.992 3 T CA 0.150 62.274 62.100 0.040 0.000 1.076 3 T CB 1.069 69.958 68.868 0.034 0.000 0.961 3 T HN 0.716 nan 8.240 nan 0.000 0.490 4 T N 2.540 117.108 114.554 0.025 0.000 2.841 4 T HA 0.567 4.902 4.350 -0.024 0.000 0.285 4 T C -0.855 173.933 174.700 0.147 0.000 0.991 4 T CA -0.484 61.651 62.100 0.058 0.000 0.966 4 T CB 0.820 69.740 68.868 0.088 0.000 0.962 4 T HN 0.558 nan 8.240 nan 0.000 0.438 5 T N 7.545 122.185 114.554 0.143 0.000 2.841 5 T HA 0.576 4.912 4.350 -0.024 0.000 0.283 5 T C -2.692 172.007 174.700 -0.001 0.000 1.000 5 T CA -1.208 60.951 62.100 0.098 0.000 0.977 5 T CB 1.888 70.765 68.868 0.015 0.000 0.979 5 T HN 0.485 nan 8.240 nan 0.000 0.446 6 P HA 0.166 nan 4.420 nan 0.000 0.271 6 P C 0.999 178.156 177.300 -0.238 0.000 1.216 6 P CA -0.360 62.446 63.100 -0.490 0.000 0.776 6 P CB 0.786 32.232 31.700 -0.423 0.000 0.881 7 I N -0.392 120.046 120.570 -0.219 0.000 2.830 7 I HA -0.044 4.111 4.170 -0.024 0.000 0.263 7 I C 0.124 176.186 176.117 -0.093 0.000 1.230 7 I CA 0.829 62.061 61.300 -0.113 0.000 1.480 7 I CB -0.552 37.403 38.000 -0.075 0.000 1.095 7 I HN 0.221 nan 8.210 nan 0.000 0.455 8 D N -0.579 119.756 120.400 -0.109 0.000 2.677 8 D HA 0.138 4.763 4.640 -0.024 0.000 0.298 8 D C 0.558 176.801 176.300 -0.096 0.000 1.250 8 D CA -0.088 53.861 54.000 -0.086 0.000 0.888 8 D CB 0.730 41.493 40.800 -0.062 0.000 1.397 8 D HN -0.057 nan 8.370 nan 0.000 0.461 9 S N -0.918 114.719 115.700 -0.104 0.000 2.547 9 S HA -0.031 4.424 4.470 -0.024 0.000 0.235 9 S C 1.345 175.865 174.600 -0.133 0.000 0.980 9 S CA 0.330 58.442 58.200 -0.146 0.000 0.941 9 S CB -0.621 62.468 63.200 -0.184 0.000 0.763 9 S HN 0.489 nan 8.310 nan 0.000 0.532 10 L N 0.565 121.711 121.223 -0.130 0.000 2.607 10 L HA 0.244 4.569 4.340 -0.024 0.000 0.228 10 L C -0.171 176.590 176.870 -0.182 0.000 1.123 10 L CA -0.052 54.623 54.840 -0.274 0.000 0.890 10 L CB -0.339 41.500 42.059 -0.368 0.000 1.103 10 L HN 0.093 nan 8.230 nan 0.000 0.468 11 D N 0.138 120.487 120.400 -0.085 0.000 2.772 11 D HA -0.225 4.401 4.640 -0.024 0.000 0.233 11 D C 0.851 177.190 176.300 0.065 0.000 1.143 11 D CA 0.730 54.650 54.000 -0.135 0.000 0.700 11 D CB -0.781 39.980 40.800 -0.065 0.000 1.076 11 D HN 0.298 nan 8.370 nan 0.000 0.430 12 D N -0.753 119.719 120.400 0.119 0.000 2.178 12 D HA 0.017 4.643 4.640 -0.024 0.000 0.201 12 D C 0.977 177.352 176.300 0.126 0.000 0.980 12 D CA 1.788 55.931 54.000 0.237 0.000 0.842 12 D CB 0.275 41.179 40.800 0.174 0.000 0.948 12 D HN 0.531 nan 8.370 nan 0.000 0.472 13 A N -0.948 121.857 122.820 -0.025 0.000 2.612 13 A HA 0.555 4.860 4.320 -0.024 0.000 0.293 13 A C -1.889 175.571 177.584 -0.206 0.000 1.075 13 A CA -0.669 51.373 52.037 0.009 0.000 0.680 13 A CB 0.861 19.898 19.000 0.061 0.000 1.279 13 A HN 0.010 nan 8.150 nan 0.000 0.411 14 Y N 0.274 120.613 120.300 0.065 0.000 2.409 14 Y HA 0.655 5.190 4.550 -0.025 0.000 0.343 14 Y C 0.345 176.238 175.900 -0.011 0.000 0.973 14 Y CA -0.565 57.555 58.100 0.034 0.000 1.064 14 Y CB 1.927 40.431 38.460 0.072 0.000 1.207 14 Y HN 0.723 nan 8.280 nan 0.000 0.452 15 I N -0.451 120.153 120.570 0.056 0.000 2.603 15 I HA 0.842 4.998 4.170 -0.024 0.000 0.300 15 I C -0.799 175.245 176.117 -0.122 0.000 1.017 15 I CA -0.711 60.568 61.300 -0.036 0.000 1.098 15 I CB 2.270 40.243 38.000 -0.045 0.000 1.279 15 I HN 0.419 nan 8.210 nan 0.000 0.437 16 T N 3.863 118.249 114.554 -0.280 0.000 2.886 16 T HA 0.521 4.857 4.350 -0.024 0.000 0.292 16 T C -2.771 171.797 174.700 -0.219 0.000 1.012 16 T CA -1.277 60.598 62.100 -0.376 0.000 0.982 16 T CB 1.985 70.215 68.868 -1.063 0.000 1.018 16 T HN 0.444 nan 8.240 nan 0.000 0.451 17 P HA 0.548 nan 4.420 nan 0.000 0.278 17 P C -1.173 176.096 177.300 -0.051 0.000 1.238 17 P CA -0.562 62.496 63.100 -0.069 0.000 0.794 17 P CB 0.767 32.442 31.700 -0.041 0.000 0.955 18 V N 3.078 122.960 119.914 -0.053 0.000 2.686 18 V HA 0.291 4.397 4.120 -0.024 0.000 0.306 18 V C -0.498 175.551 176.094 -0.075 0.000 1.065 18 V CA -0.580 61.672 62.300 -0.081 0.000 0.894 18 V CB 2.044 33.796 31.823 -0.118 0.000 1.004 18 V HN 0.369 nan 8.190 nan 0.000 0.424 19 Q N 3.814 123.573 119.800 -0.067 0.000 2.340 19 Q HA 0.676 5.002 4.340 -0.024 0.000 0.259 19 Q C -0.966 175.005 176.000 -0.048 0.000 0.964 19 Q CA 0.209 55.990 55.803 -0.036 0.000 0.900 19 Q CB 1.662 30.394 28.738 -0.011 0.000 1.228 19 Q HN 0.645 nan 8.270 nan 0.000 0.449 20 I N 2.047 122.593 120.570 -0.040 0.000 2.433 20 I HA 0.754 4.909 4.170 -0.024 0.000 0.292 20 I C 0.605 176.758 176.117 0.060 0.000 1.001 20 I CA -0.391 60.873 61.300 -0.059 0.000 1.119 20 I CB 1.762 39.635 38.000 -0.211 0.000 1.289 20 I HN 0.711 nan 8.210 nan 0.000 0.438 21 G N 4.306 113.147 108.800 0.068 0.000 2.698 21 G HA2 -0.125 3.821 3.960 -0.024 0.000 0.225 21 G HA3 -0.125 3.821 3.960 -0.024 0.000 0.225 21 G C -0.608 174.334 174.900 0.070 0.000 1.345 21 G CA -0.688 44.483 45.100 0.119 0.000 0.871 21 G HN 0.608 nan 8.290 nan 0.000 0.540 22 T N 3.077 117.666 114.554 0.059 0.000 3.031 22 T HA 0.664 4.999 4.350 -0.024 0.000 0.305 22 T C -2.349 172.368 174.700 0.027 0.000 0.985 22 T CA -0.223 61.900 62.100 0.038 0.000 1.008 22 T CB 2.915 71.804 68.868 0.035 0.000 1.005 22 T HN 0.695 nan 8.240 nan 0.000 0.444 23 P HA 0.444 nan 4.420 nan 0.000 0.279 23 P C -0.600 176.718 177.300 0.031 0.000 1.282 23 P CA -0.597 62.517 63.100 0.023 0.000 0.788 23 P CB 0.651 32.360 31.700 0.016 0.000 1.139 24 A N 0.988 123.826 122.820 0.029 0.000 2.492 24 A HA 0.074 4.380 4.320 -0.024 0.000 0.254 24 A C 0.358 177.963 177.584 0.035 0.000 1.091 24 A CA 0.027 52.083 52.037 0.032 0.000 0.768 24 A CB -0.683 18.329 19.000 0.020 0.000 1.028 24 A HN 0.437 nan 8.150 nan 0.000 0.498 25 Q N 1.873 121.705 119.800 0.054 0.000 2.303 25 Q HA 0.324 4.650 4.340 -0.024 0.000 0.257 25 Q C -0.601 175.419 176.000 0.032 0.000 0.941 25 Q CA -0.154 55.683 55.803 0.056 0.000 0.931 25 Q CB 1.259 30.070 28.738 0.122 0.000 1.215 25 Q HN 0.680 nan 8.270 nan 0.000 0.437 26 T N 3.675 118.238 114.554 0.014 0.000 2.743 26 T HA 0.424 4.760 4.350 -0.024 0.000 0.293 26 T C -0.623 174.071 174.700 -0.010 0.000 0.945 26 T CA -0.312 61.784 62.100 -0.006 0.000 1.030 26 T CB 0.237 69.100 68.868 -0.007 0.000 0.912 26 T HN 0.220 nan 8.240 nan 0.000 0.483 27 L N 4.048 125.254 121.223 -0.029 0.000 2.381 27 L HA 0.410 4.736 4.340 -0.024 0.000 0.268 27 L C -0.006 176.831 176.870 -0.055 0.000 0.997 27 L CA -0.466 54.353 54.840 -0.036 0.000 0.818 27 L CB 1.921 43.955 42.059 -0.042 0.000 1.310 27 L HN 0.560 nan 8.230 nan 0.000 0.416 28 N N 3.722 122.387 118.700 -0.059 0.000 2.439 28 N HA 0.445 5.171 4.740 -0.024 0.000 0.243 28 N C -1.083 174.380 175.510 -0.078 0.000 1.088 28 N CA -0.331 52.679 53.050 -0.067 0.000 0.940 28 N CB 0.470 38.920 38.487 -0.062 0.000 1.180 28 N HN 0.355 nan 8.380 nan 0.000 0.505 29 L N 0.725 121.905 121.223 -0.071 0.000 2.357 29 L HA 0.321 4.646 4.340 -0.024 0.000 0.273 29 L C 0.376 177.240 176.870 -0.010 0.000 1.080 29 L CA -0.791 54.013 54.840 -0.060 0.000 0.803 29 L CB 0.777 42.808 42.059 -0.046 0.000 1.174 29 L HN 0.396 nan 8.230 nan 0.000 0.443 30 D N 2.346 122.743 120.400 -0.004 0.000 2.352 30 D HA 0.179 4.804 4.640 -0.024 0.000 0.245 30 D C -0.597 175.801 176.300 0.163 0.000 1.224 30 D CA -0.041 53.996 54.000 0.061 0.000 0.879 30 D CB 0.275 41.090 40.800 0.025 0.000 1.057 30 D HN 0.173 nan 8.370 nan 0.000 0.491 31 F N 2.540 122.376 119.950 -0.191 0.000 2.471 31 F HA 0.077 4.590 4.527 -0.024 0.000 0.365 31 F C 0.948 176.647 175.800 -0.169 0.000 1.095 31 F CA -0.566 57.239 58.000 -0.325 0.000 1.174 31 F CB 0.836 39.382 39.000 -0.757 0.000 1.105 31 F HN 0.223 nan 8.300 nan 0.000 0.535 32 D N 2.932 123.331 120.400 -0.003 0.000 2.420 32 D HA 0.060 4.686 4.640 -0.024 0.000 0.255 32 D C 0.841 177.184 176.300 0.070 0.000 1.185 32 D CA -0.473 53.572 54.000 0.076 0.000 0.904 32 D CB 1.137 42.001 40.800 0.107 0.000 1.102 32 D HN 0.520 nan 8.370 nan 0.000 0.534 33 T N 0.083 114.678 114.554 0.069 0.000 3.155 33 T HA 0.077 4.413 4.350 -0.024 0.000 0.264 33 T C 1.339 176.243 174.700 0.341 0.000 1.160 33 T CA 0.447 62.619 62.100 0.120 0.000 1.075 33 T CB -0.035 68.781 68.868 -0.086 0.000 0.921 33 T HN 0.305 nan 8.240 nan 0.000 0.533 34 G N 0.507 109.504 108.800 0.329 0.000 3.605 34 G HA2 0.494 4.440 3.960 -0.024 0.000 0.277 34 G HA3 0.494 4.440 3.960 -0.024 0.000 0.277 34 G C 0.142 175.352 174.900 0.518 0.000 1.093 34 G CA 0.049 45.434 45.100 0.476 0.000 0.821 34 G HN 0.782 nan 8.290 nan 0.000 0.532 35 S N -2.079 113.847 115.700 0.375 0.000 2.752 35 S HA 0.655 5.111 4.470 -0.024 0.000 0.284 35 S C -0.080 174.634 174.600 0.191 0.000 1.189 35 S CA -0.299 58.094 58.200 0.321 0.000 0.835 35 S CB 1.655 65.125 63.200 0.450 0.000 1.192 35 S HN -0.054 nan 8.310 nan 0.000 0.506 36 S N -0.000 115.785 115.700 0.142 0.000 2.900 36 S HA 0.387 4.843 4.470 -0.024 0.000 0.253 36 S C -1.370 173.254 174.600 0.039 0.000 1.029 36 S CA -0.345 57.897 58.200 0.070 0.000 1.096 36 S CB -0.022 63.211 63.200 0.054 0.000 1.067 36 S HN 0.682 nan 8.310 nan 0.000 0.610 37 D N 1.564 122.005 120.400 0.068 0.000 2.192 37 D HA 0.405 5.030 4.640 -0.024 0.000 0.246 37 D C -0.806 175.464 176.300 -0.050 0.000 1.042 37 D CA -0.289 53.712 54.000 0.002 0.000 0.847 37 D CB 1.406 42.229 40.800 0.039 0.000 1.186 37 D HN 0.097 nan 8.370 nan 0.000 0.461 38 L N 4.658 125.792 121.223 -0.148 0.000 2.264 38 L HA 0.459 4.785 4.340 -0.024 0.000 0.287 38 L C -1.065 175.661 176.870 -0.240 0.000 1.039 38 L CA -0.573 54.140 54.840 -0.212 0.000 0.829 38 L CB 0.098 42.027 42.059 -0.217 0.000 1.211 38 L HN 0.465 nan 8.230 nan 0.000 0.427 39 W N 5.827 126.904 121.300 -0.371 0.000 2.799 39 W HA 0.762 5.407 4.660 -0.024 0.000 0.349 39 W C -1.671 174.706 176.519 -0.236 0.000 1.100 39 W CA -1.022 56.045 57.345 -0.462 0.000 1.174 39 W CB 1.027 30.058 29.460 -0.714 0.000 1.427 39 W HN 0.316 nan 8.180 nan 0.000 0.547 40 V N -0.955 119.058 119.914 0.164 0.000 3.049 40 V HA 0.525 4.631 4.120 -0.024 0.000 0.309 40 V C -0.793 175.509 176.094 0.346 0.000 1.148 40 V CA -1.469 60.876 62.300 0.075 0.000 0.990 40 V CB 1.744 33.560 31.823 -0.012 0.000 1.039 40 V HN 0.521 nan 8.190 nan 0.000 0.430 41 F N 3.155 123.256 119.950 0.251 0.000 2.623 41 F HA 0.459 4.971 4.527 -0.024 0.000 0.383 41 F C 1.275 177.199 175.800 0.205 0.000 1.077 41 F CA 1.940 60.089 58.000 0.247 0.000 1.268 41 F CB 0.745 39.838 39.000 0.155 0.000 1.053 41 F HN 1.022 nan 8.300 nan 0.000 0.571 42 S N 0.002 115.899 115.700 0.328 0.000 2.840 42 S HA 0.367 4.823 4.470 -0.024 0.000 0.307 42 S C 0.559 175.252 174.600 0.155 0.000 1.180 42 S CA -0.165 58.177 58.200 0.237 0.000 0.846 42 S CB 1.102 64.442 63.200 0.234 0.000 1.233 42 S HN 0.490 nan 8.310 nan 0.000 0.548 43 S N -0.196 115.543 115.700 0.064 0.000 2.515 43 S HA 0.027 4.482 4.470 -0.024 0.000 0.231 43 S C 0.918 175.551 174.600 0.056 0.000 0.987 43 S CA 0.704 58.924 58.200 0.034 0.000 0.936 43 S CB -0.721 62.459 63.200 -0.034 0.000 0.766 43 S HN 0.734 nan 8.310 nan 0.000 0.528 44 E N 1.278 121.528 120.200 0.083 0.000 2.385 44 E HA 0.051 4.387 4.350 -0.024 0.000 0.194 44 E C -0.114 176.538 176.600 0.087 0.000 1.013 44 E CA 0.210 56.664 56.400 0.091 0.000 0.866 44 E CB -0.064 29.712 29.700 0.127 0.000 0.832 44 E HN 0.411 nan 8.360 nan 0.000 0.500 45 T N 2.399 117.020 114.554 0.110 0.000 2.928 45 T HA 0.017 4.353 4.350 -0.024 0.000 0.305 45 T C 0.476 175.230 174.700 0.091 0.000 1.035 45 T CA 0.053 62.214 62.100 0.102 0.000 1.145 45 T CB 0.858 69.823 68.868 0.162 0.000 0.963 45 T HN 0.180 nan 8.240 nan 0.000 0.545 46 T N 0.817 115.409 114.554 0.063 0.000 2.867 46 T HA 0.266 4.601 4.350 -0.024 0.000 0.297 46 T C 1.540 176.289 174.700 0.082 0.000 0.989 46 T CA -0.401 61.733 62.100 0.058 0.000 1.159 46 T CB 0.593 69.482 68.868 0.034 0.000 0.928 46 T HN 0.637 nan 8.240 nan 0.000 0.538 47 A N 3.833 126.695 122.820 0.070 0.000 1.972 47 A HA -0.028 4.277 4.320 -0.024 0.000 0.219 47 A C 2.609 180.242 177.584 0.081 0.000 1.169 47 A CA 1.744 53.827 52.037 0.077 0.000 0.635 47 A CB -1.065 17.968 19.000 0.055 0.000 0.810 47 A HN 1.260 nan 8.150 nan 0.000 0.446 48 S N -0.500 115.242 115.700 0.069 0.000 2.522 48 S HA -0.002 4.454 4.470 -0.024 0.000 0.227 48 S C 1.120 175.773 174.600 0.089 0.000 0.986 48 S CA 0.887 59.127 58.200 0.067 0.000 0.929 48 S CB -0.205 63.024 63.200 0.049 0.000 0.769 48 S HN 0.685 nan 8.310 nan 0.000 0.529 49 E N 0.776 121.045 120.200 0.116 0.000 2.479 49 E HA 0.175 4.511 4.350 -0.024 0.000 0.193 49 E C -0.681 176.080 176.600 0.269 0.000 1.049 49 E CA -0.090 56.412 56.400 0.170 0.000 0.870 49 E CB 0.609 30.398 29.700 0.148 0.000 0.944 49 E HN 0.329 nan 8.360 nan 0.000 0.492 50 V N 2.535 122.584 119.914 0.226 0.000 2.383 50 V HA 0.032 4.137 4.120 -0.024 0.000 0.275 50 V C 0.365 176.523 176.094 0.106 0.000 1.036 50 V CA -0.344 62.099 62.300 0.238 0.000 0.889 50 V CB 1.218 33.164 31.823 0.205 0.000 0.985 50 V HN 0.137 nan 8.190 nan 0.000 0.459 51 D N 5.226 125.652 120.400 0.042 0.000 2.714 51 D HA 0.191 4.816 4.640 -0.024 0.000 0.259 51 D C 1.722 177.992 176.300 -0.049 0.000 1.242 51 D CA 0.960 54.959 54.000 -0.001 0.000 1.106 51 D CB 0.066 40.861 40.800 -0.008 0.000 0.931 51 D HN 0.450 nan 8.370 nan 0.000 0.231 52 G N -1.367 107.381 108.800 -0.086 0.000 2.887 52 G HA2 0.066 4.012 3.960 -0.024 0.000 0.211 52 G HA3 0.066 4.012 3.960 -0.024 0.000 0.211 52 G C 0.250 175.068 174.900 -0.137 0.000 1.152 52 G CA -0.133 44.916 45.100 -0.086 0.000 0.769 52 G HN 0.340 nan 8.290 nan 0.000 0.541 53 Q N 1.099 120.742 119.800 -0.261 0.000 2.375 53 Q HA 0.148 4.474 4.340 -0.024 0.000 0.344 53 Q C 0.274 176.166 176.000 -0.179 0.000 1.169 53 Q CA 0.687 56.282 55.803 -0.347 0.000 1.035 53 Q CB 0.183 28.391 28.738 -0.883 0.000 1.222 53 Q HN 0.102 nan 8.270 nan 0.000 0.412 54 T N 2.921 117.405 114.554 -0.118 0.000 2.869 54 T HA 0.493 4.828 4.350 -0.024 0.000 0.295 54 T C 0.268 174.984 174.700 0.027 0.000 0.987 54 T CA -0.513 61.566 62.100 -0.036 0.000 1.109 54 T CB 0.048 68.903 68.868 -0.023 0.000 0.932 54 T HN 0.482 nan 8.240 nan 0.000 0.518 55 I N 0.456 121.068 120.570 0.070 0.000 2.607 55 I HA 0.609 4.764 4.170 -0.024 0.000 0.305 55 I C -0.590 175.623 176.117 0.161 0.000 0.995 55 I CA -1.482 59.907 61.300 0.148 0.000 1.148 55 I CB 1.236 39.324 38.000 0.147 0.000 1.323 55 I HN 0.573 nan 8.210 nan 0.000 0.461 56 Y N 3.103 123.433 120.300 0.051 0.000 2.327 56 Y HA 0.431 4.966 4.550 -0.024 0.000 0.336 56 Y C -0.468 175.416 175.900 -0.026 0.000 1.035 56 Y CA -0.205 57.891 58.100 -0.005 0.000 1.165 56 Y CB 1.277 39.725 38.460 -0.019 0.000 1.181 56 Y HN 0.648 nan 8.280 nan 0.000 0.494 57 T N 9.430 123.740 114.554 -0.407 0.000 2.821 57 T HA 0.223 4.559 4.350 -0.024 0.000 0.307 57 T C -2.173 172.087 174.700 -0.734 0.000 1.034 57 T CA -1.318 60.502 62.100 -0.467 0.000 0.953 57 T CB 1.322 70.064 68.868 -0.211 0.000 0.968 57 T HN 0.557 nan 8.240 nan 0.000 0.462 58 P HA -0.026 nan 4.420 nan 0.000 0.229 58 P C 1.492 178.546 177.300 -0.410 0.000 1.160 58 P CA 0.365 62.892 63.100 -0.956 0.000 0.777 58 P CB 0.159 31.168 31.700 -1.151 0.000 0.814 59 S N -1.297 114.233 115.700 -0.284 0.000 2.561 59 S HA 0.061 4.516 4.470 -0.024 0.000 0.225 59 S C 1.578 176.118 174.600 -0.100 0.000 0.977 59 S CA 0.532 58.656 58.200 -0.128 0.000 0.926 59 S CB -0.530 62.623 63.200 -0.078 0.000 0.769 59 S HN 0.137 nan 8.310 nan 0.000 0.533 60 K N 1.107 121.427 120.400 -0.132 0.000 2.367 60 K HA 0.241 4.546 4.320 -0.024 0.000 0.194 60 K C 0.366 176.931 176.600 -0.060 0.000 1.027 60 K CA -0.001 56.238 56.287 -0.081 0.000 1.075 60 K CB 0.406 32.856 32.500 -0.084 0.000 0.845 60 K HN 0.300 nan 8.250 nan 0.000 0.529 61 S N 1.484 117.140 115.700 -0.073 0.000 2.452 61 S HA 0.050 4.505 4.470 -0.024 0.000 0.284 61 S C 0.651 175.258 174.600 0.011 0.000 1.171 61 S CA -0.688 57.507 58.200 -0.010 0.000 1.064 61 S CB 0.929 64.148 63.200 0.033 0.000 0.967 61 S HN 0.300 nan 8.310 nan 0.000 0.484 62 T N 2.906 117.473 114.554 0.022 0.000 3.609 62 T HA 0.522 4.857 4.350 -0.024 0.000 0.245 62 T C 0.631 175.355 174.700 0.039 0.000 0.980 62 T CA 0.102 62.217 62.100 0.025 0.000 0.940 62 T CB -1.482 67.398 68.868 0.020 0.000 1.105 62 T HN 1.629 nan 8.240 nan 0.000 0.627 63 A N 1.269 124.152 122.820 0.105 0.000 2.434 63 A HA 0.008 4.314 4.320 -0.024 0.000 0.685 63 A C 0.030 177.733 177.584 0.197 0.000 0.145 63 A CA 0.228 52.367 52.037 0.171 0.000 0.062 63 A CB -0.951 18.137 19.000 0.147 0.000 3.970 63 A HN 0.898 nan 8.150 nan 0.000 0.548 64 K N 2.035 122.580 120.400 0.241 0.000 2.422 64 K HA 0.749 5.055 4.320 -0.024 0.000 0.251 64 K C -0.741 175.946 176.600 0.144 0.000 0.933 64 K CA -1.112 55.283 56.287 0.180 0.000 0.798 64 K CB 1.933 34.486 32.500 0.088 0.000 1.238 64 K HN 0.844 nan 8.250 nan 0.000 0.428 65 L N 2.417 123.630 121.223 -0.016 0.000 2.455 65 L HA 0.109 4.434 4.340 -0.024 0.000 0.272 65 L C -0.634 176.111 176.870 -0.209 0.000 1.174 65 L CA -0.218 54.394 54.840 -0.381 0.000 0.869 65 L CB 0.310 42.217 42.059 -0.253 0.000 1.130 65 L HN 0.666 nan 8.230 nan 0.000 0.474 66 L N 5.576 126.658 121.223 -0.234 0.000 2.288 66 L HA 0.423 4.748 4.340 -0.024 0.000 0.283 66 L C 0.014 176.829 176.870 -0.091 0.000 1.072 66 L CA 0.156 54.934 54.840 -0.103 0.000 0.862 66 L CB 0.233 42.258 42.059 -0.056 0.000 1.245 66 L HN 0.811 nan 8.230 nan 0.000 0.432 67 S N 2.335 117.993 115.700 -0.069 0.000 2.617 67 S HA 0.754 5.209 4.470 -0.024 0.000 0.269 67 S C 1.147 175.725 174.600 -0.037 0.000 1.292 67 S CA -0.146 58.018 58.200 -0.061 0.000 1.010 67 S CB 1.448 64.619 63.200 -0.049 0.000 0.944 67 S HN 1.234 nan 8.310 nan 0.000 0.536 68 G N 0.480 109.261 108.800 -0.032 0.000 2.383 68 G HA2 -0.119 3.826 3.960 -0.024 0.000 0.229 68 G HA3 -0.119 3.826 3.960 -0.024 0.000 0.229 68 G C 0.239 175.132 174.900 -0.011 0.000 1.089 68 G CA -0.068 45.020 45.100 -0.019 0.000 0.640 68 G HN 1.620 nan 8.290 nan 0.000 0.510 69 A N 1.059 123.874 122.820 -0.007 0.000 2.320 69 A HA 0.786 5.092 4.320 -0.024 0.000 0.287 69 A C 0.548 178.167 177.584 0.058 0.000 1.181 69 A CA 1.239 53.291 52.037 0.024 0.000 0.831 69 A CB 0.506 19.520 19.000 0.024 0.000 1.102 69 A HN 1.782 nan 8.150 nan 0.000 0.513 70 T N -0.177 114.421 114.554 0.072 0.000 2.865 70 T HA 0.834 5.169 4.350 -0.024 0.000 0.294 70 T C -0.681 174.119 174.700 0.167 0.000 1.119 70 T CA -0.720 61.435 62.100 0.091 0.000 1.007 70 T CB 1.589 70.440 68.868 -0.029 0.000 1.225 70 T HN 1.289 nan 8.240 nan 0.000 0.515 71 W N -0.068 121.203 121.300 -0.047 0.000 3.033 71 W HA 0.778 5.423 4.660 -0.024 0.000 0.336 71 W C -1.582 174.881 176.519 -0.093 0.000 1.173 71 W CA -1.263 56.047 57.345 -0.059 0.000 1.185 71 W CB 1.088 30.522 29.460 -0.043 0.000 1.425 71 W HN 0.995 nan 8.180 nan 0.000 0.536 72 S N 3.038 118.678 115.700 -0.100 0.000 2.603 72 S HA 0.644 5.100 4.470 -0.024 0.000 0.274 72 S C -1.875 172.667 174.600 -0.097 0.000 1.168 72 S CA -0.523 57.488 58.200 -0.315 0.000 0.963 72 S CB 1.264 64.297 63.200 -0.278 0.000 1.078 72 S HN 0.584 nan 8.310 nan 0.000 0.477 73 I N 3.168 123.670 120.570 -0.112 0.000 2.785 73 I HA 0.757 4.912 4.170 -0.024 0.000 0.302 73 I C -0.656 175.336 176.117 -0.209 0.000 1.069 73 I CA -0.229 61.005 61.300 -0.110 0.000 1.045 73 I CB 2.252 40.229 38.000 -0.039 0.000 1.236 73 I HN 0.665 nan 8.210 nan 0.000 0.429 74 S N 4.173 119.714 115.700 -0.265 0.000 2.548 74 S HA 0.641 5.097 4.470 -0.024 0.000 0.286 74 S C -1.372 173.062 174.600 -0.275 0.000 1.098 74 S CA -0.287 57.806 58.200 -0.177 0.000 0.930 74 S CB 1.039 64.202 63.200 -0.062 0.000 1.070 74 S HN 0.489 nan 8.310 nan 0.000 0.480 75 Y N 0.916 121.314 120.300 0.163 0.000 2.654 75 Y HA 0.469 5.004 4.550 -0.024 0.000 0.327 75 Y C 1.745 177.711 175.900 0.110 0.000 1.122 75 Y CA -0.307 57.900 58.100 0.179 0.000 1.227 75 Y CB 0.941 39.541 38.460 0.234 0.000 1.370 75 Y HN 0.782 nan 8.280 nan 0.000 0.528 76 G N -0.261 108.719 108.800 0.301 0.000 2.479 76 G HA2 -0.250 3.696 3.960 -0.024 0.000 0.220 76 G HA3 -0.250 3.696 3.960 -0.024 0.000 0.220 76 G C 0.795 175.745 174.900 0.084 0.000 1.115 76 G CA 1.257 46.440 45.100 0.139 0.000 0.757 76 G HN 0.748 nan 8.290 nan 0.000 0.560 77 D N -1.058 119.411 120.400 0.114 0.000 2.339 77 D HA 0.211 4.837 4.640 -0.024 0.000 0.217 77 D C 1.692 178.023 176.300 0.051 0.000 1.050 77 D CA 0.647 54.677 54.000 0.050 0.000 0.856 77 D CB -0.435 40.376 40.800 0.017 0.000 0.922 77 D HN 0.476 nan 8.370 nan 0.000 0.518 78 G N 0.331 109.185 108.800 0.090 0.000 2.175 78 G HA2 -0.287 3.659 3.960 -0.024 0.000 0.244 78 G HA3 -0.287 3.659 3.960 -0.024 0.000 0.244 78 G C 0.459 175.411 174.900 0.086 0.000 0.982 78 G CA 0.461 45.601 45.100 0.066 0.000 0.641 78 G HN 0.809 nan 8.290 nan 0.000 0.527 79 S N -0.220 115.558 115.700 0.131 0.000 2.634 79 S HA 0.838 5.293 4.470 -0.024 0.000 0.261 79 S C 0.305 175.121 174.600 0.360 0.000 1.271 79 S CA 0.869 59.161 58.200 0.153 0.000 0.985 79 S CB 1.962 65.099 63.200 -0.105 0.000 0.968 79 S HN 2.067 nan 8.310 nan 0.000 0.568 80 S N -0.736 114.835 115.700 -0.215 0.000 2.611 80 S HA 0.790 5.246 4.470 -0.024 0.000 0.268 80 S C -0.853 173.248 174.600 -0.831 0.000 1.156 80 S CA -0.367 57.514 58.200 -0.532 0.000 0.817 80 S CB 0.961 63.581 63.200 -0.967 0.000 1.122 80 S HN 1.894 nan 8.310 nan 0.000 0.466 81 S N -0.629 114.426 115.700 -1.076 0.000 2.643 81 S HA 1.032 5.488 4.470 -0.024 0.000 0.270 81 S C 0.028 173.808 174.600 -1.366 0.000 1.166 81 S CA -0.254 56.992 58.200 -1.590 0.000 0.815 81 S CB 0.903 63.618 63.200 -0.807 0.000 1.139 81 S HN 2.501 nan 8.310 nan 0.000 0.472 82 G N 0.373 108.379 108.800 -1.323 0.000 2.404 82 G HA2 0.456 4.402 3.960 -0.024 0.000 0.253 82 G HA3 0.456 4.402 3.960 -0.024 0.000 0.253 82 G C -2.312 172.537 174.900 -0.085 0.000 1.253 82 G CA 0.161 45.019 45.100 -0.404 0.000 0.917 82 G HN 1.222 nan 8.290 nan 0.000 0.480 83 D N -1.709 118.900 120.400 0.348 0.000 2.732 83 D HA 0.683 5.308 4.640 -0.024 0.000 0.292 83 D C -0.797 175.731 176.300 0.381 0.000 1.135 83 D CA -0.811 53.366 54.000 0.295 0.000 1.071 83 D CB 1.454 42.319 40.800 0.109 0.000 1.457 83 D HN 0.814 nan 8.370 nan 0.000 0.547 84 V N -0.087 119.921 119.914 0.157 0.000 2.588 84 V HA 0.494 4.599 4.120 -0.024 0.000 0.304 84 V C -1.259 174.772 176.094 -0.104 0.000 1.042 84 V CA -0.671 61.693 62.300 0.105 0.000 0.877 84 V CB 1.039 32.910 31.823 0.080 0.000 0.996 84 V HN 0.526 nan 8.190 nan 0.000 0.425 85 Y N 1.268 121.623 120.300 0.092 0.000 2.524 85 Y HA 0.660 5.195 4.550 -0.024 0.000 0.344 85 Y C 0.718 176.648 175.900 0.051 0.000 1.012 85 Y CA -0.811 57.344 58.100 0.091 0.000 1.068 85 Y CB 2.445 41.008 38.460 0.173 0.000 1.249 85 Y HN 0.711 nan 8.280 nan 0.000 0.468 86 T N -1.045 113.625 114.554 0.193 0.000 2.902 86 T HA 0.657 4.993 4.350 -0.024 0.000 0.283 86 T C -1.049 173.738 174.700 0.145 0.000 1.009 86 T CA -0.486 61.686 62.100 0.121 0.000 1.051 86 T CB 1.943 70.849 68.868 0.063 0.000 0.999 86 T HN 0.587 nan 8.240 nan 0.000 0.474 87 D N 0.049 120.505 120.400 0.092 0.000 2.694 87 D HA 0.273 4.899 4.640 -0.024 0.000 0.260 87 D C -0.933 175.393 176.300 0.043 0.000 1.250 87 D CA -0.384 53.669 54.000 0.088 0.000 0.763 87 D CB 2.197 43.067 40.800 0.116 0.000 1.311 87 D HN 0.602 nan 8.370 nan 0.000 0.420 88 T N 0.698 115.278 114.554 0.044 0.000 2.888 88 T HA 0.438 4.773 4.350 -0.024 0.000 0.301 88 T C -0.066 174.647 174.700 0.022 0.000 1.001 88 T CA -0.082 62.038 62.100 0.033 0.000 1.147 88 T CB 0.499 69.388 68.868 0.035 0.000 0.931 88 T HN 0.129 nan 8.240 nan 0.000 0.541 89 V N 3.379 123.321 119.914 0.047 0.000 2.686 89 V HA 0.476 4.582 4.120 -0.024 0.000 0.306 89 V C -0.410 175.750 176.094 0.111 0.000 1.065 89 V CA -0.893 61.424 62.300 0.028 0.000 0.894 89 V CB 2.486 34.320 31.823 0.018 0.000 1.004 89 V HN 0.954 nan 8.190 nan 0.000 0.424 90 S N 3.384 119.102 115.700 0.030 0.000 2.473 90 S HA 0.727 5.183 4.470 -0.024 0.000 0.307 90 S C -0.606 173.963 174.600 -0.051 0.000 1.094 90 S CA -0.680 57.551 58.200 0.051 0.000 1.070 90 S CB 1.906 65.131 63.200 0.043 0.000 1.019 90 S HN 0.442 nan 8.310 nan 0.000 0.480 91 V N 2.352 122.239 119.914 -0.045 0.000 2.378 91 V HA 0.650 4.755 4.120 -0.024 0.000 0.288 91 V C 0.968 177.110 176.094 0.080 0.000 1.016 91 V CA -0.095 62.161 62.300 -0.073 0.000 0.840 91 V CB 0.569 32.188 31.823 -0.341 0.000 0.994 91 V HN 1.269 nan 8.190 nan 0.000 0.431 92 G N 3.723 112.582 108.800 0.098 0.000 2.179 92 G HA2 0.016 3.961 3.960 -0.024 0.000 0.257 92 G HA3 0.016 3.961 3.960 -0.024 0.000 0.257 92 G C 1.117 176.103 174.900 0.144 0.000 1.010 92 G CA 0.706 45.898 45.100 0.153 0.000 0.736 92 G HN 2.252 nan 8.290 nan 0.000 0.513 93 G N -2.158 106.704 108.800 0.104 0.000 2.176 93 G HA2 0.039 3.985 3.960 -0.024 0.000 0.232 93 G HA3 0.039 3.985 3.960 -0.024 0.000 0.232 93 G C 0.361 175.316 174.900 0.092 0.000 0.986 93 G CA 0.486 45.640 45.100 0.089 0.000 0.643 93 G HN 1.935 nan 8.290 nan 0.000 0.522 94 L N 2.479 123.773 121.223 0.118 0.000 2.257 94 L HA 0.797 5.123 4.340 -0.024 0.000 0.290 94 L C -0.091 176.847 176.870 0.114 0.000 1.044 94 L CA -0.201 54.705 54.840 0.110 0.000 0.810 94 L CB 1.485 43.623 42.059 0.131 0.000 1.193 94 L HN 0.043 nan 8.230 nan 0.000 0.425 95 T N 5.104 119.690 114.554 0.054 0.000 2.756 95 T HA 0.500 4.836 4.350 -0.024 0.000 0.290 95 T C -0.383 174.310 174.700 -0.012 0.000 0.985 95 T CA -0.337 61.792 62.100 0.048 0.000 0.955 95 T CB 1.043 69.932 68.868 0.035 0.000 0.930 95 T HN 0.368 nan 8.240 nan 0.000 0.451 96 V N 4.717 124.623 119.914 -0.013 0.000 2.427 96 V HA 0.509 4.614 4.120 -0.024 0.000 0.286 96 V C 0.853 176.936 176.094 -0.018 0.000 1.034 96 V CA -0.833 61.414 62.300 -0.088 0.000 0.893 96 V CB 1.540 33.217 31.823 -0.244 0.000 0.982 96 V HN 1.047 nan 8.190 nan 0.000 0.452 97 T N 0.677 115.214 114.554 -0.029 0.000 2.928 97 T HA 0.596 4.932 4.350 -0.024 0.000 0.284 97 T C 0.999 175.693 174.700 -0.010 0.000 1.008 97 T CA 0.152 62.248 62.100 -0.007 0.000 1.057 97 T CB 1.483 70.348 68.868 -0.004 0.000 1.018 97 T HN 1.745 nan 8.240 nan 0.000 0.493 98 G N 0.933 109.738 108.800 0.008 0.000 2.225 98 G HA2 -0.265 3.680 3.960 -0.024 0.000 0.267 98 G HA3 -0.265 3.680 3.960 -0.024 0.000 0.267 98 G C -0.043 174.856 174.900 -0.003 0.000 1.024 98 G CA 0.444 45.548 45.100 0.007 0.000 0.784 98 G HN 1.104 nan 8.290 nan 0.000 0.507 99 Q N 0.418 120.219 119.800 0.001 0.000 2.297 99 Q HA 0.633 4.958 4.340 -0.024 0.000 0.267 99 Q C 0.525 176.524 176.000 -0.001 0.000 1.006 99 Q CA 0.516 56.320 55.803 0.001 0.000 0.896 99 Q CB 0.788 29.549 28.738 0.038 0.000 1.186 99 Q HN 1.162 nan 8.270 nan 0.000 0.392 100 A N 4.427 127.239 122.820 -0.014 0.000 2.404 100 A HA 0.450 4.756 4.320 -0.024 0.000 0.273 100 A C -0.747 176.802 177.584 -0.059 0.000 1.144 100 A CA -0.525 51.501 52.037 -0.019 0.000 0.806 100 A CB 0.340 19.324 19.000 -0.027 0.000 1.080 100 A HN 0.586 nan 8.150 nan 0.000 0.509 101 V N 4.410 124.298 119.914 -0.044 0.000 2.347 101 V HA 0.188 4.294 4.120 -0.024 0.000 0.280 101 V C 0.091 176.148 176.094 -0.061 0.000 1.021 101 V CA -0.438 61.790 62.300 -0.121 0.000 0.847 101 V CB 1.086 32.780 31.823 -0.214 0.000 0.990 101 V HN 0.975 nan 8.190 nan 0.000 0.444 102 E N 2.488 122.556 120.200 -0.220 0.000 2.194 102 E HA 0.269 4.605 4.350 -0.024 0.000 0.284 102 E C -0.161 176.432 176.600 -0.010 0.000 1.035 102 E CA -0.106 56.065 56.400 -0.382 0.000 0.836 102 E CB 1.272 30.157 29.700 -1.359 0.000 1.070 102 E HN 0.558 nan 8.360 nan 0.000 0.401 103 S N 2.512 118.442 115.700 0.382 0.000 2.399 103 S HA 0.377 4.833 4.470 -0.024 0.000 0.301 103 S C -0.262 174.691 174.600 0.590 0.000 1.093 103 S CA -0.712 57.777 58.200 0.482 0.000 1.077 103 S CB 0.184 63.695 63.200 0.519 0.000 0.980 103 S HN 0.574 nan 8.310 nan 0.000 0.494 104 A N 5.232 128.360 122.820 0.514 0.000 2.451 104 A HA 0.303 4.609 4.320 -0.024 0.000 0.266 104 A C 1.100 178.749 177.584 0.108 0.000 1.119 104 A CA -0.136 52.077 52.037 0.293 0.000 0.786 104 A CB 0.212 19.270 19.000 0.096 0.000 1.061 104 A HN 0.971 nan 8.150 nan 0.000 0.503 105 K N 1.173 121.563 120.400 -0.016 0.000 2.186 105 K HA 0.030 4.336 4.320 -0.024 0.000 0.202 105 K C 0.163 176.719 176.600 -0.073 0.000 1.052 105 K CA 1.037 57.302 56.287 -0.037 0.000 0.965 105 K CB 0.103 32.559 32.500 -0.072 0.000 0.746 105 K HN 0.648 nan 8.250 nan 0.000 0.457 106 K N 0.663 120.965 120.400 -0.164 0.000 2.498 106 K HA 0.404 4.710 4.320 -0.024 0.000 0.254 106 K C -1.479 175.002 176.600 -0.199 0.000 0.933 106 K CA -0.537 55.665 56.287 -0.140 0.000 0.806 106 K CB 3.041 35.454 32.500 -0.146 0.000 1.301 106 K HN -0.240 nan 8.250 nan 0.000 0.432 107 V N 1.260 121.108 119.914 -0.111 0.000 3.040 107 V HA 0.380 4.486 4.120 -0.024 0.000 0.312 107 V C -0.256 175.903 176.094 0.107 0.000 1.115 107 V CA -0.794 61.461 62.300 -0.075 0.000 0.998 107 V CB 2.263 34.015 31.823 -0.119 0.000 1.042 107 V HN 0.993 nan 8.190 nan 0.000 0.433 108 S N 1.332 117.183 115.700 0.252 0.000 2.632 108 S HA 0.228 4.683 4.470 -0.024 0.000 0.267 108 S C 1.252 175.969 174.600 0.195 0.000 1.276 108 S CA 0.074 58.385 58.200 0.184 0.000 0.998 108 S CB 1.266 64.558 63.200 0.155 0.000 0.953 108 S HN 0.673 nan 8.310 nan 0.000 0.547 109 S N 1.658 117.424 115.700 0.109 0.000 2.400 109 S HA -0.174 4.282 4.470 -0.024 0.000 0.234 109 S C 2.051 176.698 174.600 0.079 0.000 1.049 109 S CA 1.944 60.198 58.200 0.089 0.000 1.039 109 S CB -0.813 62.415 63.200 0.047 0.000 0.856 109 S HN 0.816 nan 8.310 nan 0.000 0.465 110 S N 0.911 116.612 115.700 0.001 0.000 2.395 110 S HA 0.063 4.518 4.470 -0.024 0.000 0.225 110 S C 1.498 176.097 174.600 -0.002 0.000 1.027 110 S CA 0.753 58.903 58.200 -0.083 0.000 0.965 110 S CB -0.466 62.576 63.200 -0.262 0.000 0.812 110 S HN 0.442 nan 8.310 nan 0.000 0.482 111 F N 2.640 122.733 119.950 0.238 0.000 2.146 111 F HA -0.046 4.467 4.527 -0.024 0.000 0.298 111 F C 2.840 178.906 175.800 0.442 0.000 1.096 111 F CA 0.945 59.177 58.000 0.387 0.000 1.275 111 F CB -1.608 37.697 39.000 0.508 0.000 1.008 111 F HN 0.114 nan 8.300 nan 0.000 0.480 112 T N -0.557 114.319 114.554 0.537 0.000 2.720 112 T HA -0.208 4.127 4.350 -0.024 0.000 0.268 112 T C 1.652 176.476 174.700 0.207 0.000 1.037 112 T CA 1.653 63.983 62.100 0.383 0.000 1.144 112 T CB -0.367 68.665 68.868 0.273 0.000 0.864 112 T HN 0.282 nan 8.240 nan 0.000 0.444 113 E N 0.678 120.972 120.200 0.157 0.000 2.418 113 E HA -0.018 4.318 4.350 -0.024 0.000 0.197 113 E C 0.216 176.857 176.600 0.069 0.000 1.026 113 E CA 0.355 56.805 56.400 0.083 0.000 0.862 113 E CB 0.181 29.913 29.700 0.053 0.000 0.799 113 E HN 0.333 nan 8.360 nan 0.000 0.518 114 D N 0.082 120.549 120.400 0.111 0.000 2.473 114 D HA 0.040 4.666 4.640 -0.024 0.000 0.226 114 D C 0.456 176.771 176.300 0.025 0.000 1.089 114 D CA 0.023 54.072 54.000 0.081 0.000 0.883 114 D CB 1.343 42.240 40.800 0.162 0.000 1.029 114 D HN 0.054 nan 8.370 nan 0.000 0.517 115 S N 0.202 115.892 115.700 -0.017 0.000 2.522 115 S HA -0.116 4.340 4.470 -0.024 0.000 0.227 115 S C 1.581 176.133 174.600 -0.080 0.000 0.986 115 S CA 0.456 58.615 58.200 -0.068 0.000 0.929 115 S CB -0.097 63.071 63.200 -0.053 0.000 0.769 115 S HN 0.407 nan 8.310 nan 0.000 0.529 116 T N -0.227 114.300 114.554 -0.046 0.000 3.081 116 T HA 0.439 4.775 4.350 -0.024 0.000 0.250 116 T C 0.420 175.093 174.700 -0.044 0.000 1.100 116 T CA -0.175 61.897 62.100 -0.046 0.000 1.038 116 T CB -0.372 68.477 68.868 -0.032 0.000 0.962 116 T HN 0.407 nan 8.240 nan 0.000 0.516 117 I N 2.070 122.622 120.570 -0.031 0.000 2.439 117 I HA 0.326 4.482 4.170 -0.024 0.000 0.283 117 I C -0.427 175.672 176.117 -0.030 0.000 1.023 117 I CA -0.723 60.571 61.300 -0.010 0.000 1.100 117 I CB 2.053 40.096 38.000 0.073 0.000 1.238 117 I HN -0.083 nan 8.210 nan 0.000 0.445 118 D N 4.844 125.205 120.400 -0.066 0.000 2.349 118 D HA 0.294 4.920 4.640 -0.024 0.000 0.214 118 D C 0.839 177.165 176.300 0.044 0.000 1.063 118 D CA 0.497 54.488 54.000 -0.015 0.000 0.847 118 D CB 1.189 41.964 40.800 -0.042 0.000 0.933 118 D HN 0.797 nan 8.370 nan 0.000 0.513 119 G N -0.356 108.301 108.800 -0.239 0.000 2.352 119 G HA2 0.270 4.216 3.960 -0.024 0.000 0.283 119 G HA3 0.270 4.216 3.960 -0.024 0.000 0.283 119 G C -2.080 172.371 174.900 -0.748 0.000 1.308 119 G CA -0.923 43.661 45.100 -0.860 0.000 0.892 119 G HN 0.023 nan 8.290 nan 0.000 0.504 120 L N -0.547 120.078 121.223 -0.996 0.000 2.354 120 L HA 0.873 5.199 4.340 -0.024 0.000 0.264 120 L C -0.594 176.041 176.870 -0.392 0.000 1.008 120 L CA -0.809 53.707 54.840 -0.540 0.000 0.819 120 L CB 2.016 43.793 42.059 -0.469 0.000 1.339 120 L HN 0.714 nan 8.230 nan 0.000 0.420 121 L N 1.395 122.456 121.223 -0.270 0.000 2.345 121 L HA 0.749 5.074 4.340 -0.024 0.000 0.274 121 L C 0.088 176.775 176.870 -0.306 0.000 0.999 121 L CA -0.164 54.450 54.840 -0.377 0.000 0.849 121 L CB 1.201 42.852 42.059 -0.679 0.000 1.220 121 L HN 0.641 nan 8.230 nan 0.000 0.422 122 G N 4.346 113.044 108.800 -0.170 0.000 2.432 122 G HA2 0.429 4.374 3.960 -0.024 0.000 0.257 122 G HA3 0.429 4.374 3.960 -0.024 0.000 0.257 122 G C 0.087 174.914 174.900 -0.122 0.000 1.238 122 G CA -0.387 44.673 45.100 -0.066 0.000 0.838 122 G HN 0.711 nan 8.290 nan 0.000 0.547 123 L N 1.533 122.703 121.223 -0.088 0.000 3.069 123 L HA 0.317 4.643 4.340 -0.024 0.000 0.271 123 L C 1.619 178.576 176.870 0.146 0.000 1.201 123 L CA -0.227 54.540 54.840 -0.122 0.000 1.015 123 L CB 0.198 41.989 42.059 -0.447 0.000 1.371 123 L HN 0.630 nan 8.230 nan 0.000 0.574 124 A N -0.096 122.810 122.820 0.143 0.000 2.296 124 A HA 0.489 4.795 4.320 -0.024 0.000 0.276 124 A C -0.305 177.108 177.584 -0.285 0.000 1.356 124 A CA -0.073 52.004 52.037 0.066 0.000 0.825 124 A CB 0.043 19.188 19.000 0.242 0.000 1.308 124 A HN 0.055 nan 8.150 nan 0.000 0.515 125 F N -0.984 118.966 119.950 0.001 0.000 2.370 125 F HA 0.291 4.804 4.527 -0.025 0.000 0.324 125 F C 1.696 177.488 175.800 -0.013 0.000 1.116 125 F CA 0.367 58.347 58.000 -0.034 0.000 1.123 125 F CB 1.380 40.299 39.000 -0.136 0.000 1.238 125 F HN 0.401 nan 8.300 nan 0.000 0.536 126 S N -0.297 115.502 115.700 0.166 0.000 2.522 126 S HA -0.128 4.327 4.470 -0.024 0.000 0.227 126 S C 2.013 176.648 174.600 0.058 0.000 0.986 126 S CA 0.897 59.144 58.200 0.078 0.000 0.929 126 S CB -0.260 62.976 63.200 0.060 0.000 0.769 126 S HN 0.814 nan 8.310 nan 0.000 0.529 127 T N 1.551 116.146 114.554 0.068 0.000 3.098 127 T HA 0.112 4.448 4.350 -0.024 0.000 0.266 127 T C 1.128 175.826 174.700 -0.002 0.000 1.145 127 T CA 0.638 62.751 62.100 0.021 0.000 1.092 127 T CB -0.326 68.543 68.868 0.001 0.000 0.908 127 T HN 0.335 nan 8.240 nan 0.000 0.526 128 L N 0.836 122.059 121.223 -0.001 0.000 2.592 128 L HA 0.281 4.607 4.340 -0.024 0.000 0.227 128 L C 0.869 177.745 176.870 0.010 0.000 1.127 128 L CA -0.337 54.487 54.840 -0.027 0.000 0.884 128 L CB -0.361 41.662 42.059 -0.059 0.000 1.065 128 L HN 0.179 nan 8.230 nan 0.000 0.457 129 N N 0.457 119.170 118.700 0.022 0.000 2.483 129 N HA -0.070 4.655 4.740 -0.024 0.000 0.264 129 N C 1.317 176.852 175.510 0.041 0.000 1.197 129 N CA 0.296 53.365 53.050 0.031 0.000 0.927 129 N CB 0.993 39.493 38.487 0.021 0.000 1.065 129 N HN 0.053 nan 8.380 nan 0.000 0.461 130 T N 0.105 114.702 114.554 0.071 0.000 3.160 130 T HA 0.087 4.422 4.350 -0.024 0.000 0.257 130 T C 0.460 175.239 174.700 0.132 0.000 1.147 130 T CA -0.172 61.990 62.100 0.103 0.000 1.064 130 T CB -0.371 68.583 68.868 0.143 0.000 0.949 130 T HN 0.119 nan 8.240 nan 0.000 0.526 131 V N 2.265 122.244 119.914 0.109 0.000 2.567 131 V HA 0.649 4.754 4.120 -0.024 0.000 0.289 131 V C 0.269 176.407 176.094 0.073 0.000 1.049 131 V CA -0.521 61.856 62.300 0.129 0.000 0.969 131 V CB 1.422 33.297 31.823 0.086 0.000 0.995 131 V HN 0.618 nan 8.190 nan 0.000 0.471 132 S N 5.398 121.141 115.700 0.073 0.000 2.541 132 S HA 0.674 5.130 4.470 -0.024 0.000 0.280 132 S C -3.004 171.613 174.600 0.028 0.000 1.112 132 S CA -1.456 56.766 58.200 0.037 0.000 0.925 132 S CB 2.613 65.828 63.200 0.024 0.000 1.067 132 S HN 0.512 nan 8.310 nan 0.000 0.479 133 P HA 0.391 nan 4.420 nan 0.000 0.206 133 P C -1.066 176.239 177.300 0.008 0.000 1.854 133 P CA -0.181 62.924 63.100 0.008 0.000 0.969 133 P CB -0.054 31.647 31.700 0.001 0.000 1.843 134 Q N 0.147 119.954 119.800 0.011 0.000 2.399 134 Q HA 0.483 4.809 4.340 -0.024 0.000 0.276 134 Q C -0.338 175.667 176.000 0.008 0.000 1.098 134 Q CA -0.999 54.812 55.803 0.014 0.000 0.827 134 Q CB 1.996 30.742 28.738 0.013 0.000 1.386 134 Q HN 0.130 nan 8.270 nan 0.000 0.443 135 Q N 0.838 120.641 119.800 0.005 0.000 2.297 135 Q HA 0.410 4.736 4.340 -0.024 0.000 0.268 135 Q C -0.877 175.119 176.000 -0.007 0.000 1.045 135 Q CA -0.605 55.194 55.803 -0.006 0.000 0.861 135 Q CB 1.666 30.394 28.738 -0.016 0.000 1.344 135 Q HN 0.364 nan 8.270 nan 0.000 0.452 136 K N 1.203 121.595 120.400 -0.013 0.000 2.326 136 K HA 0.166 4.471 4.320 -0.024 0.000 0.275 136 K C 0.523 177.116 176.600 -0.012 0.000 1.018 136 K CA -0.028 56.251 56.287 -0.014 0.000 0.962 136 K CB 0.480 32.959 32.500 -0.034 0.000 0.953 136 K HN 0.742 nan 8.250 nan 0.000 0.475 137 T N -0.948 113.609 114.554 0.006 0.000 2.726 137 T HA 0.003 4.339 4.350 -0.024 0.000 0.294 137 T C 1.180 175.899 174.700 0.031 0.000 1.013 137 T CA -0.419 61.693 62.100 0.020 0.000 0.996 137 T CB 0.236 69.134 68.868 0.050 0.000 1.016 137 T HN 0.496 nan 8.240 nan 0.000 0.529 138 F N 0.297 120.170 119.950 -0.128 0.000 2.161 138 F HA -0.016 4.496 4.527 -0.024 0.000 0.300 138 F C 1.854 177.618 175.800 -0.059 0.000 1.089 138 F CA 1.191 59.095 58.000 -0.159 0.000 1.282 138 F CB -0.555 38.262 39.000 -0.305 0.000 1.010 138 F HN 0.718 nan 8.300 nan 0.000 0.485 139 F N 0.523 120.405 119.950 -0.113 0.000 2.113 139 F HA -0.219 4.294 4.527 -0.023 0.000 0.297 139 F C 2.138 177.886 175.800 -0.086 0.000 1.103 139 F CA 1.599 59.548 58.000 -0.086 0.000 1.248 139 F CB -0.299 38.712 39.000 0.017 0.000 0.999 139 F HN -0.108 nan 8.300 nan 0.000 0.475 140 D N 0.242 120.563 120.400 -0.132 0.000 2.117 140 D HA -0.162 4.463 4.640 -0.024 0.000 0.198 140 D C 1.793 177.964 176.300 -0.215 0.000 0.982 140 D CA 1.388 55.250 54.000 -0.231 0.000 0.828 140 D CB -0.471 40.277 40.800 -0.087 0.000 0.967 140 D HN 0.369 nan 8.370 nan 0.000 0.464 141 N N -0.162 118.418 118.700 -0.200 0.000 2.166 141 N HA -0.119 4.606 4.740 -0.024 0.000 0.186 141 N C 1.617 176.961 175.510 -0.277 0.000 1.019 141 N CA 1.003 53.926 53.050 -0.212 0.000 0.856 141 N CB 0.026 38.381 38.487 -0.220 0.000 0.993 141 N HN 0.080 nan 8.380 nan 0.000 0.426 142 A N 0.945 123.528 122.820 -0.395 0.000 2.066 142 A HA -0.080 4.226 4.320 -0.024 0.000 0.218 142 A C 1.959 179.434 177.584 -0.181 0.000 1.157 142 A CA 1.068 52.894 52.037 -0.352 0.000 0.670 142 A CB -0.144 18.574 19.000 -0.469 0.000 0.804 142 A HN 0.162 nan 8.150 nan 0.000 0.453 143 K N -0.261 120.014 120.400 -0.208 0.000 2.148 143 K HA -0.021 4.284 4.320 -0.024 0.000 0.204 143 K C 2.251 178.802 176.600 -0.082 0.000 1.050 143 K CA 0.841 57.031 56.287 -0.163 0.000 0.942 143 K CB -0.286 32.048 32.500 -0.278 0.000 0.724 143 K HN 0.442 nan 8.250 nan 0.000 0.446 144 A N 1.202 123.970 122.820 -0.087 0.000 1.927 144 A HA -0.232 4.073 4.320 -0.024 0.000 0.220 144 A C 2.047 179.616 177.584 -0.026 0.000 1.185 144 A CA 2.539 54.546 52.037 -0.050 0.000 0.639 144 A CB -0.588 18.379 19.000 -0.055 0.000 0.820 144 A HN 0.426 nan 8.150 nan 0.000 0.451 145 S N -2.155 113.526 115.700 -0.032 0.000 2.540 145 S HA 0.373 4.829 4.470 -0.024 0.000 0.218 145 S C 0.312 174.929 174.600 0.028 0.000 0.977 145 S CA -0.439 57.757 58.200 -0.007 0.000 0.918 145 S CB -0.267 62.919 63.200 -0.023 0.000 0.806 145 S HN 0.143 nan 8.310 nan 0.000 0.496 146 L N 2.988 124.242 121.223 0.052 0.000 2.439 146 L HA 0.333 4.659 4.340 -0.024 0.000 0.269 146 L C 0.938 177.881 176.870 0.123 0.000 1.179 146 L CA 0.363 55.278 54.840 0.124 0.000 0.828 146 L CB 0.289 42.460 42.059 0.186 0.000 1.106 146 L HN 0.062 nan 8.230 nan 0.000 0.467 147 D N -0.005 120.486 120.400 0.151 0.000 2.178 147 D HA -0.047 4.579 4.640 -0.024 0.000 0.202 147 D C 0.246 176.629 176.300 0.138 0.000 0.974 147 D CA 1.013 55.090 54.000 0.128 0.000 0.841 147 D CB 0.298 41.179 40.800 0.134 0.000 0.953 147 D HN 0.359 nan 8.370 nan 0.000 0.478 148 S N -1.000 114.809 115.700 0.182 0.000 2.546 148 S HA 0.346 4.801 4.470 -0.024 0.000 0.272 148 S C -2.733 172.009 174.600 0.238 0.000 1.140 148 S CA -1.120 57.192 58.200 0.187 0.000 0.920 148 S CB 2.283 65.605 63.200 0.203 0.000 1.083 148 S HN -0.154 nan 8.310 nan 0.000 0.476 149 P HA 0.271 nan 4.420 nan 0.000 0.225 149 P C -0.567 177.037 177.300 0.506 0.000 1.830 149 P CA -0.188 63.073 63.100 0.268 0.000 1.051 149 P CB -0.252 31.531 31.700 0.139 0.000 1.929 150 V N 0.612 120.860 119.914 0.558 0.000 3.130 150 V HA 0.868 4.973 4.120 -0.024 0.000 0.310 150 V C -0.952 175.340 176.094 0.331 0.000 1.158 150 V CA -1.444 61.120 62.300 0.439 0.000 1.029 150 V CB 2.284 34.226 31.823 0.198 0.000 1.057 150 V HN 0.220 nan 8.190 nan 0.000 0.436 151 F N 0.027 119.841 119.950 -0.226 0.000 2.599 151 F HA 0.953 5.466 4.527 -0.023 0.000 0.311 151 F C -0.354 175.216 175.800 -0.383 0.000 1.076 151 F CA -0.222 57.495 58.000 -0.472 0.000 0.937 151 F CB 1.815 40.233 39.000 -0.971 0.000 1.282 151 F HN 0.885 nan 8.300 nan 0.000 0.460 152 T N 0.361 114.686 114.554 -0.382 0.000 2.887 152 T HA 0.856 5.192 4.350 -0.024 0.000 0.288 152 T C -0.907 173.541 174.700 -0.421 0.000 1.021 152 T CA -0.577 61.186 62.100 -0.561 0.000 1.000 152 T CB 1.546 69.985 68.868 -0.714 0.000 1.034 152 T HN 1.323 nan 8.240 nan 0.000 0.467 153 A N 2.040 124.552 122.820 -0.514 0.000 2.291 153 A HA 0.620 4.926 4.320 -0.024 0.000 0.311 153 A C -0.529 176.720 177.584 -0.559 0.000 1.224 153 A CA -0.662 51.030 52.037 -0.575 0.000 0.821 153 A CB 0.817 19.646 19.000 -0.284 0.000 1.172 153 A HN 0.831 nan 8.150 nan 0.000 0.494 154 D N 3.501 123.586 120.400 -0.526 0.000 2.517 154 D HA 0.386 5.011 4.640 -0.024 0.000 0.301 154 D C -0.481 175.645 176.300 -0.290 0.000 1.202 154 D CA -0.022 53.822 54.000 -0.260 0.000 0.910 154 D CB -0.043 40.742 40.800 -0.026 0.000 1.021 154 D HN 0.458 nan 8.370 nan 0.000 0.499 155 L N 0.797 121.815 121.223 -0.342 0.000 2.418 155 L HA 0.613 4.939 4.340 -0.024 0.000 0.265 155 L C 1.388 178.159 176.870 -0.165 0.000 1.143 155 L CA -0.691 53.888 54.840 -0.435 0.000 0.809 155 L CB 1.345 43.018 42.059 -0.643 0.000 1.124 155 L HN 0.226 nan 8.230 nan 0.000 0.456 156 G N -0.115 108.661 108.800 -0.041 0.000 2.434 156 G HA2 0.346 4.292 3.960 -0.024 0.000 0.330 156 G HA3 0.346 4.292 3.960 -0.024 0.000 0.330 156 G C -1.754 173.234 174.900 0.145 0.000 1.155 156 G CA -0.282 44.877 45.100 0.099 0.000 0.917 156 G HN 0.458 nan 8.290 nan 0.000 0.493 157 Y N 1.555 121.801 120.300 -0.090 0.000 2.454 157 Y HA 0.330 4.869 4.550 -0.018 0.000 0.345 157 Y C 0.636 176.426 175.900 -0.184 0.000 0.970 157 Y CA -0.730 57.165 58.100 -0.342 0.000 1.204 157 Y CB -0.311 37.760 38.460 -0.649 0.000 1.122 157 Y HN 0.791 nan 8.280 nan 0.000 0.514 158 H N 2.550 121.395 119.070 -0.375 0.000 2.862 158 H HA -0.167 4.374 4.556 -0.025 0.000 0.290 158 H C -0.400 174.821 175.328 -0.178 0.000 1.211 158 H CA 0.787 56.612 56.048 -0.373 0.000 1.140 158 H CB -1.473 27.940 29.762 -0.582 0.000 1.341 158 H HN 0.784 nan 8.280 nan 0.000 0.392 163 G N -0.737 108.083 108.800 0.033 0.000 3.058 163 G HA2 0.765 4.711 3.960 -0.024 0.000 0.282 163 G HA3 0.765 4.711 3.960 -0.024 0.000 0.282 163 G C -1.569 173.289 174.900 -0.069 0.000 1.248 163 G CA -0.477 44.596 45.100 -0.044 0.000 0.822 163 G HN 0.703 nan 8.290 nan 0.000 0.579 164 T N -0.618 113.842 114.554 -0.157 0.000 2.923 164 T HA 0.474 4.810 4.350 -0.024 0.000 0.311 164 T C -1.931 172.595 174.700 -0.289 0.000 1.183 164 T CA -0.249 61.784 62.100 -0.112 0.000 1.020 164 T CB 1.768 70.628 68.868 -0.013 0.000 1.165 164 T HN 0.320 nan 8.240 nan 0.000 0.482 165 Y N 2.032 122.311 120.300 -0.035 0.000 2.342 165 Y HA 0.440 4.976 4.550 -0.022 0.000 0.338 165 Y C 0.715 176.594 175.900 -0.034 0.000 0.965 165 Y CA -0.502 57.564 58.100 -0.057 0.000 1.159 165 Y CB 0.916 39.422 38.460 0.076 0.000 1.157 165 Y HN 0.572 nan 8.280 nan 0.000 0.486 166 N N 2.814 121.470 118.700 -0.073 0.000 2.430 166 N HA 0.563 5.288 4.740 -0.024 0.000 0.298 166 N C -1.732 173.672 175.510 -0.177 0.000 1.130 166 N CA -0.722 52.312 53.050 -0.028 0.000 0.894 166 N CB 1.410 39.637 38.487 -0.434 0.000 1.209 166 N HN 0.277 nan 8.380 nan 0.000 0.503 167 F N 0.335 120.463 119.950 0.295 0.000 2.460 167 F HA 0.485 4.998 4.527 -0.023 0.000 0.341 167 F C 1.016 177.063 175.800 0.411 0.000 1.130 167 F CA -0.287 57.916 58.000 0.337 0.000 0.962 167 F CB 1.879 41.085 39.000 0.343 0.000 1.171 167 F HN 0.716 nan 8.300 nan 0.000 0.436 168 G N 2.797 111.890 108.800 0.488 0.000 2.184 168 G HA2 -0.195 3.751 3.960 -0.024 0.000 0.206 168 G HA3 -0.195 3.751 3.960 -0.024 0.000 0.206 168 G C -0.379 174.825 174.900 0.505 0.000 0.995 168 G CA 0.023 45.405 45.100 0.470 0.000 0.651 168 G HN 0.981 nan 8.290 nan 0.000 0.511 169 F N -2.011 118.058 119.950 0.197 0.000 2.770 169 F HA 0.764 5.277 4.527 -0.023 0.000 0.313 169 F C -1.309 174.599 175.800 0.181 0.000 1.154 169 F CA -1.886 56.214 58.000 0.167 0.000 0.923 169 F CB 0.801 39.892 39.000 0.152 0.000 1.301 169 F HN -0.012 nan 8.300 nan 0.000 0.449 170 I N 2.070 122.745 120.570 0.175 0.000 2.389 170 I HA 0.251 4.406 4.170 -0.024 0.000 0.288 170 I C -0.859 175.366 176.117 0.179 0.000 0.999 170 I CA -0.320 61.043 61.300 0.106 0.000 1.129 170 I CB 1.336 39.467 38.000 0.219 0.000 1.288 170 I HN 0.541 nan 8.210 nan 0.000 0.444 171 D N 4.066 124.510 120.400 0.074 0.000 2.338 171 D HA -0.004 4.621 4.640 -0.024 0.000 0.255 171 D C 1.170 177.462 176.300 -0.013 0.000 1.237 171 D CA 0.249 54.318 54.000 0.115 0.000 0.883 171 D CB 1.124 41.962 40.800 0.064 0.000 1.087 171 D HN 0.602 nan 8.370 nan 0.000 0.485 172 T N 0.765 115.298 114.554 -0.035 0.000 3.129 172 T HA -0.010 4.325 4.350 -0.024 0.000 0.251 172 T C 1.339 175.718 174.700 -0.536 0.000 1.117 172 T CA 0.541 62.469 62.100 -0.287 0.000 1.034 172 T CB 0.060 68.865 68.868 -0.104 0.000 0.968 172 T HN 0.239 nan 8.240 nan 0.000 0.526 173 T N 0.820 115.180 114.554 -0.323 0.000 3.107 173 T HA 0.481 4.817 4.350 -0.024 0.000 0.249 173 T C 1.780 176.289 174.700 -0.318 0.000 1.096 173 T CA 0.510 62.439 62.100 -0.284 0.000 1.012 173 T CB -0.161 68.628 68.868 -0.130 0.000 0.977 173 T HN 0.514 nan 8.240 nan 0.000 0.527 174 A N 0.532 123.105 122.820 -0.412 0.000 2.195 174 A HA 0.392 4.697 4.320 -0.024 0.000 0.210 174 A C 0.488 177.887 177.584 -0.308 0.000 1.165 174 A CA 0.049 51.906 52.037 -0.299 0.000 0.806 174 A CB -0.086 18.750 19.000 -0.273 0.000 0.847 174 A HN 0.625 nan 8.150 nan 0.000 0.482 175 Y N -3.753 116.252 120.300 -0.491 0.000 2.698 175 Y HA 0.817 5.351 4.550 -0.026 0.000 0.332 175 Y C -0.315 175.456 175.900 -0.216 0.000 1.119 175 Y CA -1.245 56.642 58.100 -0.355 0.000 1.109 175 Y CB 0.446 38.640 38.460 -0.444 0.000 1.308 175 Y HN -0.197 nan 8.280 nan 0.000 0.499 176 T N 0.673 115.239 114.554 0.019 0.000 2.924 176 T HA 0.587 4.923 4.350 -0.024 0.000 0.291 176 T C 0.425 175.163 174.700 0.063 0.000 1.045 176 T CA 0.249 62.310 62.100 -0.065 0.000 1.015 176 T CB 1.132 69.973 68.868 -0.045 0.000 1.103 176 T HN 1.459 nan 8.240 nan 0.000 0.496 177 G N 2.474 111.278 108.800 0.007 0.000 2.634 177 G HA2 -0.215 3.730 3.960 -0.024 0.000 0.309 177 G HA3 -0.215 3.730 3.960 -0.024 0.000 0.309 177 G C 0.065 175.041 174.900 0.126 0.000 1.265 177 G CA 0.369 45.489 45.100 0.034 0.000 0.998 177 G HN 1.643 nan 8.290 nan 0.000 0.551 178 S N -1.189 114.567 115.700 0.094 0.000 2.599 178 S HA 0.744 5.200 4.470 -0.024 0.000 0.287 178 S C -0.317 174.256 174.600 -0.047 0.000 1.105 178 S CA -0.696 57.561 58.200 0.095 0.000 0.899 178 S CB 2.130 65.362 63.200 0.054 0.000 1.100 178 S HN 0.924 nan 8.310 nan 0.000 0.482 179 I N 2.105 122.589 120.570 -0.143 0.000 2.416 179 I HA 0.209 4.364 4.170 -0.024 0.000 0.288 179 I C 0.149 176.068 176.117 -0.330 0.000 1.051 179 I CA 0.026 61.091 61.300 -0.393 0.000 1.375 179 I CB 1.123 38.779 38.000 -0.574 0.000 1.407 179 I HN 0.635 nan 8.210 nan 0.000 0.516 180 T N 6.048 120.425 114.554 -0.296 0.000 2.771 180 T HA 0.352 4.688 4.350 -0.024 0.000 0.291 180 T C -0.585 173.930 174.700 -0.309 0.000 0.954 180 T CA -0.138 61.846 62.100 -0.193 0.000 1.045 180 T CB 0.241 69.044 68.868 -0.108 0.000 0.917 180 T HN 0.147 nan 8.240 nan 0.000 0.484 181 Y N 1.371 121.652 120.300 -0.033 0.000 2.361 181 Y HA 0.559 5.096 4.550 -0.022 0.000 0.332 181 Y C 0.942 176.850 175.900 0.013 0.000 1.101 181 Y CA -0.454 57.623 58.100 -0.037 0.000 1.137 181 Y CB 1.937 40.380 38.460 -0.028 0.000 1.207 181 Y HN 0.518 nan 8.280 nan 0.000 0.463 182 T N 1.342 116.007 114.554 0.185 0.000 2.906 182 T HA 0.800 5.136 4.350 -0.024 0.000 0.295 182 T C -0.141 174.688 174.700 0.214 0.000 1.075 182 T CA -0.452 61.764 62.100 0.193 0.000 1.005 182 T CB 0.816 69.812 68.868 0.214 0.000 1.136 182 T HN 0.825 nan 8.240 nan 0.000 0.498 183 A N 1.781 124.728 122.820 0.212 0.000 2.495 183 A HA 0.773 5.078 4.320 -0.024 0.000 0.260 183 A C 0.273 178.006 177.584 0.248 0.000 1.608 183 A CA -0.205 51.947 52.037 0.192 0.000 0.834 183 A CB -0.171 18.914 19.000 0.142 0.000 1.526 183 A HN 1.003 nan 8.150 nan 0.000 0.578 184 S N -2.284 113.499 115.700 0.138 0.000 2.603 184 S HA 0.431 4.887 4.470 -0.024 0.000 0.274 184 S C -0.037 174.534 174.600 -0.049 0.000 1.168 184 S CA 0.185 58.411 58.200 0.043 0.000 0.963 184 S CB 0.990 64.240 63.200 0.083 0.000 1.078 184 S HN 1.334 nan 8.310 nan 0.000 0.477 185 T N 1.605 116.032 114.554 -0.212 0.000 3.145 185 T HA 0.268 4.604 4.350 -0.024 0.000 0.255 185 T C 1.290 175.873 174.700 -0.195 0.000 1.039 185 T CA -0.193 61.677 62.100 -0.384 0.000 0.928 185 T CB 0.056 68.452 68.868 -0.786 0.000 1.029 185 T HN 0.452 nan 8.240 nan 0.000 0.554 186 K N 1.604 121.952 120.400 -0.086 0.000 2.152 186 K HA 0.019 4.324 4.320 -0.024 0.000 0.206 186 K C 2.091 178.669 176.600 -0.037 0.000 1.048 186 K CA 1.303 57.560 56.287 -0.049 0.000 0.933 186 K CB -0.071 32.429 32.500 -0.000 0.000 0.721 186 K HN 0.366 nan 8.250 nan 0.000 0.447 187 Q N -1.503 118.293 119.800 -0.007 0.000 2.155 187 Q HA 0.152 4.477 4.340 -0.024 0.000 0.220 187 Q C 0.038 175.903 176.000 -0.225 0.000 0.819 187 Q CA 0.433 56.216 55.803 -0.033 0.000 1.032 187 Q CB 1.036 29.855 28.738 0.135 0.000 1.151 187 Q HN 0.517 nan 8.270 nan 0.000 0.487 188 G N 0.895 109.604 108.800 -0.152 0.000 2.168 188 G HA2 -0.290 3.655 3.960 -0.024 0.000 0.263 188 G HA3 -0.290 3.655 3.960 -0.024 0.000 0.263 188 G C -0.063 174.890 174.900 0.088 0.000 0.977 188 G CA 0.231 45.282 45.100 -0.082 0.000 0.659 188 G HN 0.340 nan 8.290 nan 0.000 0.533 189 F N -1.401 118.723 119.950 0.290 0.000 2.403 189 F HA 0.591 5.104 4.527 -0.023 0.000 0.326 189 F C 0.752 176.803 175.800 0.419 0.000 1.081 189 F CA -1.393 56.819 58.000 0.354 0.000 1.041 189 F CB 0.665 39.856 39.000 0.319 0.000 1.234 189 F HN 0.026 nan 8.300 nan 0.000 0.503 190 W N 2.270 124.030 121.300 0.767 0.000 1.872 190 W HA 0.142 4.788 4.660 -0.023 0.000 0.503 190 W C 0.121 176.998 176.519 0.597 0.000 0.794 190 W CA -0.033 57.713 57.345 0.668 0.000 1.972 190 W CB -0.412 29.396 29.460 0.579 0.000 1.730 190 W HN 0.323 nan 8.180 nan 0.000 0.253 191 E N 4.243 124.836 120.200 0.655 0.000 2.151 191 E HA 0.296 4.631 4.350 -0.024 0.000 0.275 191 E C -0.293 176.632 176.600 0.541 0.000 0.936 191 E CA -0.738 55.985 56.400 0.538 0.000 0.777 191 E CB 1.157 31.088 29.700 0.384 0.000 1.108 191 E HN 0.348 nan 8.360 nan 0.000 0.401 192 W N 2.131 123.570 121.300 0.231 0.000 3.018 192 W HA 0.525 5.169 4.660 -0.027 0.000 0.352 192 W C -1.680 174.924 176.519 0.141 0.000 1.230 192 W CA -1.084 56.365 57.345 0.174 0.000 1.162 192 W CB 0.501 30.062 29.460 0.170 0.000 1.483 192 W HN 0.250 nan 8.180 nan 0.000 0.584 193 T N 1.983 116.591 114.554 0.089 0.000 2.833 193 T HA 0.305 4.641 4.350 -0.024 0.000 0.297 193 T C -0.150 174.438 174.700 -0.186 0.000 1.015 193 T CA -0.243 61.761 62.100 -0.161 0.000 0.963 193 T CB 1.271 70.147 68.868 0.013 0.000 0.955 193 T HN 0.549 nan 8.240 nan 0.000 0.449 194 S N 1.944 117.301 115.700 -0.572 0.000 2.601 194 S HA 0.277 4.733 4.470 -0.024 0.000 0.271 194 S C 1.479 176.132 174.600 0.088 0.000 1.305 194 S CA -0.228 57.868 58.200 -0.174 0.000 1.022 194 S CB 0.649 63.722 63.200 -0.212 0.000 0.940 194 S HN 0.783 nan 8.310 nan 0.000 0.525 195 T N 0.573 115.266 114.554 0.231 0.000 3.086 195 T HA 0.558 4.893 4.350 -0.024 0.000 0.250 195 T C 0.939 175.805 174.700 0.277 0.000 1.074 195 T CA 0.244 62.484 62.100 0.233 0.000 0.988 195 T CB -0.283 68.735 68.868 0.250 0.000 0.988 195 T HN 1.240 nan 8.240 nan 0.000 0.530 196 G N 0.633 109.592 108.800 0.265 0.000 2.368 196 G HA2 0.433 4.379 3.960 -0.024 0.000 0.269 196 G HA3 0.433 4.379 3.960 -0.024 0.000 0.269 196 G C -2.075 172.634 174.900 -0.317 0.000 1.291 196 G CA -0.445 44.545 45.100 -0.184 0.000 0.903 196 G HN 0.807 nan 8.290 nan 0.000 0.483 197 Y N -1.939 117.678 120.300 -1.138 0.000 2.604 197 Y HA 0.870 5.405 4.550 -0.025 0.000 0.331 197 Y C -0.608 174.863 175.900 -0.716 0.000 1.158 197 Y CA -0.934 56.750 58.100 -0.693 0.000 1.056 197 Y CB 1.069 39.283 38.460 -0.410 0.000 1.330 197 Y HN 1.853 nan 8.280 nan 0.000 0.457 198 A N 1.717 124.233 122.820 -0.507 0.000 2.475 198 A HA 0.794 5.100 4.320 -0.024 0.000 0.301 198 A C -1.898 175.524 177.584 -0.270 0.000 1.059 198 A CA -0.887 50.929 52.037 -0.368 0.000 0.710 198 A CB 1.691 20.615 19.000 -0.127 0.000 1.288 198 A HN 0.925 nan 8.150 nan 0.000 0.408 199 V N 2.504 122.368 119.914 -0.082 0.000 2.350 199 V HA 0.608 4.714 4.120 -0.024 0.000 0.276 199 V C 1.258 177.332 176.094 -0.033 0.000 1.028 199 V CA 0.753 63.076 62.300 0.039 0.000 0.860 199 V CB -0.007 31.858 31.823 0.070 0.000 0.990 199 V HN 2.162 nan 8.190 nan 0.000 0.453 200 G N 5.248 114.040 108.800 -0.014 0.000 2.596 200 G HA2 -0.316 3.629 3.960 -0.024 0.000 0.295 200 G HA3 -0.316 3.629 3.960 -0.024 0.000 0.295 200 G C 0.894 175.762 174.900 -0.054 0.000 1.240 200 G CA 0.548 45.620 45.100 -0.046 0.000 0.985 200 G HN 1.563 nan 8.290 nan 0.000 0.555 201 S N 0.822 116.488 115.700 -0.056 0.000 2.660 201 S HA 0.505 4.961 4.470 -0.024 0.000 0.227 201 S C 1.520 176.088 174.600 -0.054 0.000 0.948 201 S CA 0.825 58.993 58.200 -0.053 0.000 0.948 201 S CB 0.319 63.491 63.200 -0.046 0.000 0.779 201 S HN 1.642 nan 8.310 nan 0.000 0.487 202 G N 1.233 109.996 108.800 -0.063 0.000 2.964 202 G HA2 0.485 4.430 3.960 -0.024 0.000 0.191 202 G HA3 0.485 4.430 3.960 -0.024 0.000 0.191 202 G C -0.134 174.722 174.900 -0.074 0.000 1.978 202 G CA -0.281 44.778 45.100 -0.068 0.000 0.861 202 G HN 0.442 nan 8.290 nan 0.000 0.584 203 F N -0.657 119.165 119.950 -0.213 0.000 2.914 203 F HA 0.710 5.221 4.527 -0.028 0.000 0.379 203 F C -0.319 175.303 175.800 -0.296 0.000 1.324 203 F CA -0.589 57.247 58.000 -0.274 0.000 1.112 203 F CB 1.807 40.686 39.000 -0.202 0.000 1.574 203 F HN 0.343 nan 8.300 nan 0.000 0.483 204 S N 1.106 116.662 115.700 -0.240 0.000 2.736 204 S HA 0.547 5.003 4.470 -0.024 0.000 0.285 204 S C -1.331 173.237 174.600 -0.052 0.000 1.163 204 S CA -0.183 57.984 58.200 -0.055 0.000 1.025 204 S CB 0.875 64.122 63.200 0.078 0.000 1.030 204 S HN 0.901 nan 8.310 nan 0.000 0.486 205 T N 3.120 117.659 114.554 -0.024 0.000 3.193 205 T HA 0.456 4.792 4.350 -0.024 0.000 0.332 205 T C -1.124 173.608 174.700 0.053 0.000 1.208 205 T CA -0.396 61.720 62.100 0.028 0.000 1.080 205 T CB 1.240 70.141 68.868 0.055 0.000 1.180 205 T HN 0.479 nan 8.240 nan 0.000 0.469 206 S N 4.749 120.476 115.700 0.045 0.000 2.481 206 S HA 0.554 5.009 4.470 -0.024 0.000 0.276 206 S C 0.157 174.765 174.600 0.014 0.000 1.247 206 S CA -0.438 57.783 58.200 0.035 0.000 1.053 206 S CB -0.115 63.103 63.200 0.030 0.000 0.925 206 S HN 0.567 nan 8.310 nan 0.000 0.491 212 G N 1.295 110.010 108.800 -0.141 0.000 2.721 212 G HA2 0.619 4.564 3.960 -0.024 0.000 0.296 212 G HA3 0.619 4.564 3.960 -0.024 0.000 0.296 212 G C -1.148 173.844 174.900 0.154 0.000 1.383 212 G CA -0.772 44.352 45.100 0.039 0.000 0.788 212 G HN 0.822 nan 8.290 nan 0.000 0.500 213 I N -1.697 119.040 120.570 0.278 0.000 2.404 213 I HA 0.820 4.975 4.170 -0.024 0.000 0.293 213 I C 0.265 176.705 176.117 0.538 0.000 0.992 213 I CA -1.078 60.446 61.300 0.373 0.000 1.149 213 I CB 2.068 40.075 38.000 0.013 0.000 1.315 213 I HN 0.612 nan 8.210 nan 0.000 0.446 214 A N 4.438 127.648 122.820 0.650 0.000 2.347 214 A HA 0.383 4.688 4.320 -0.024 0.000 0.287 214 A C -0.591 177.252 177.584 0.433 0.000 1.199 214 A CA -0.139 52.222 52.037 0.541 0.000 0.851 214 A CB 0.027 19.282 19.000 0.425 0.000 1.118 214 A HN 0.776 nan 8.150 nan 0.000 0.525 215 D N 2.732 123.335 120.400 0.338 0.000 2.421 215 D HA 0.211 4.837 4.640 -0.024 0.000 0.254 215 D C 1.327 177.769 176.300 0.237 0.000 1.238 215 D CA 0.242 54.400 54.000 0.263 0.000 0.919 215 D CB 1.021 41.932 40.800 0.185 0.000 1.152 215 D HN 0.473 nan 8.370 nan 0.000 0.552 216 T N -0.088 114.597 114.554 0.219 0.000 2.977 216 T HA -0.005 4.330 4.350 -0.024 0.000 0.271 216 T C 1.581 176.411 174.700 0.217 0.000 1.105 216 T CA 0.814 63.041 62.100 0.212 0.000 1.116 216 T CB 0.054 69.051 68.868 0.216 0.000 0.878 216 T HN 0.325 nan 8.240 nan 0.000 0.509 217 G N 0.166 109.083 108.800 0.195 0.000 3.088 217 G HA2 0.273 4.218 3.960 -0.024 0.000 0.217 217 G HA3 0.273 4.218 3.960 -0.024 0.000 0.217 217 G C 0.206 175.202 174.900 0.159 0.000 1.159 217 G CA -0.267 44.935 45.100 0.170 0.000 0.760 217 G HN 0.475 nan 8.290 nan 0.000 0.550 218 T N 0.852 115.512 114.554 0.178 0.000 2.758 218 T HA 0.338 4.674 4.350 -0.024 0.000 0.285 218 T C 1.518 176.335 174.700 0.194 0.000 0.981 218 T CA -0.306 61.899 62.100 0.175 0.000 0.965 218 T CB 1.716 70.689 68.868 0.175 0.000 0.927 218 T HN 0.034 nan 8.240 nan 0.000 0.448 219 T N 3.814 118.467 114.554 0.166 0.000 2.607 219 T HA -0.021 4.314 4.350 -0.024 0.000 0.267 219 T C 1.053 175.774 174.700 0.035 0.000 1.049 219 T CA 1.201 63.373 62.100 0.120 0.000 1.162 219 T CB -0.117 68.754 68.868 0.006 0.000 0.863 219 T HN 0.355 nan 8.240 nan 0.000 0.424 220 L N 0.002 121.212 121.223 -0.023 0.000 2.492 220 L HA 0.618 4.944 4.340 -0.024 0.000 0.263 220 L C -0.621 176.068 176.870 -0.302 0.000 1.062 220 L CA -1.254 53.414 54.840 -0.286 0.000 0.817 220 L CB 0.846 42.556 42.059 -0.583 0.000 1.441 220 L HN 0.143 nan 8.230 nan 0.000 0.493 221 L N 0.586 121.498 121.223 -0.518 0.000 2.316 221 L HA 0.392 4.717 4.340 -0.024 0.000 0.280 221 L C -1.567 174.944 176.870 -0.599 0.000 1.006 221 L CA -0.082 54.508 54.840 -0.416 0.000 0.836 221 L CB 0.616 42.442 42.059 -0.389 0.000 1.221 221 L HN 0.200 nan 8.230 nan 0.000 0.418 222 Y N 6.035 126.145 120.300 -0.316 0.000 2.464 222 Y HA 0.596 5.133 4.550 -0.022 0.000 0.326 222 Y C -0.288 175.409 175.900 -0.338 0.000 0.969 222 Y CA -0.454 57.493 58.100 -0.256 0.000 1.270 222 Y CB 1.226 39.589 38.460 -0.162 0.000 1.103 222 Y HN 0.469 nan 8.280 nan 0.000 0.491 223 L N 5.112 126.209 121.223 -0.211 0.000 2.313 223 L HA 0.646 4.972 4.340 -0.024 0.000 0.268 223 L C -2.476 174.303 176.870 -0.153 0.000 1.010 223 L CA -2.533 52.144 54.840 -0.272 0.000 0.814 223 L CB 2.301 44.117 42.059 -0.406 0.000 1.304 223 L HN 0.300 nan 8.230 nan 0.000 0.441 224 P HA 0.095 nan 4.420 nan 0.000 0.274 224 P C -0.104 177.162 177.300 -0.056 0.000 1.237 224 P CA -0.174 62.877 63.100 -0.080 0.000 0.793 224 P CB 0.881 32.534 31.700 -0.079 0.000 0.977 225 A N 1.946 124.764 122.820 -0.004 0.000 1.948 225 A HA -0.198 4.107 4.320 -0.024 0.000 0.220 225 A C 1.922 179.533 177.584 0.044 0.000 1.177 225 A CA 2.649 54.713 52.037 0.046 0.000 0.636 225 A CB -1.950 17.082 19.000 0.053 0.000 0.815 225 A HN 0.645 nan 8.150 nan 0.000 0.449 226 T N -3.700 110.861 114.554 0.011 0.000 3.043 226 T HA 0.062 4.398 4.350 -0.024 0.000 0.263 226 T C 1.588 176.272 174.700 -0.026 0.000 1.094 226 T CA 1.082 63.194 62.100 0.019 0.000 1.127 226 T CB -0.244 68.640 68.868 0.027 0.000 0.905 226 T HN 0.057 nan 8.240 nan 0.000 0.490 227 V N 1.263 121.101 119.914 -0.128 0.000 2.379 227 V HA -0.057 4.048 4.120 -0.024 0.000 0.245 227 V C 2.882 178.860 176.094 -0.195 0.000 1.044 227 V CA 1.058 63.172 62.300 -0.311 0.000 1.036 227 V CB -0.576 30.941 31.823 -0.511 0.000 0.664 227 V HN 0.362 nan 8.190 nan 0.000 0.453 228 V N -0.127 119.693 119.914 -0.156 0.000 2.407 228 V HA -0.256 3.850 4.120 -0.024 0.000 0.248 228 V C 2.681 178.751 176.094 -0.040 0.000 1.055 228 V CA 2.388 64.608 62.300 -0.133 0.000 1.049 228 V CB -0.560 31.243 31.823 -0.032 0.000 0.662 228 V HN 0.625 nan 8.190 nan 0.000 0.455 229 S N -0.289 115.439 115.700 0.047 0.000 2.423 229 S HA -0.119 4.336 4.470 -0.024 0.000 0.231 229 S C 2.023 176.666 174.600 0.071 0.000 1.014 229 S CA 1.374 59.641 58.200 0.112 0.000 0.965 229 S CB -0.203 63.096 63.200 0.166 0.000 0.785 229 S HN 0.617 nan 8.310 nan 0.000 0.495 230 A N -0.370 122.482 122.820 0.054 0.000 2.016 230 A HA 0.065 4.370 4.320 -0.024 0.000 0.217 230 A C 1.882 179.482 177.584 0.026 0.000 1.162 230 A CA 1.091 53.172 52.037 0.074 0.000 0.662 230 A CB -0.875 18.221 19.000 0.160 0.000 0.812 230 A HN 0.748 nan 8.150 nan 0.000 0.450 231 Y N -1.352 118.860 120.300 -0.147 0.000 2.163 231 Y HA -0.201 4.332 4.550 -0.027 0.000 0.288 231 Y C 1.931 177.561 175.900 -0.449 0.000 1.136 231 Y CA 1.875 59.780 58.100 -0.325 0.000 1.147 231 Y CB -0.247 37.853 38.460 -0.599 0.000 0.987 231 Y HN 0.423 nan 8.280 nan 0.000 0.509 232 W N -0.530 120.644 121.300 -0.211 0.000 2.905 232 W HA 0.166 4.816 4.660 -0.017 0.000 0.251 232 W C 2.313 178.722 176.519 -0.183 0.000 1.305 232 W CA 0.563 57.736 57.345 -0.287 0.000 1.465 232 W CB -0.096 29.068 29.460 -0.495 0.000 1.122 232 W HN 0.108 nan 8.180 nan 0.000 0.659 233 A N -0.155 122.689 122.820 0.040 0.000 2.178 233 A HA -0.172 4.134 4.320 -0.024 0.000 0.218 233 A C 1.810 179.367 177.584 -0.045 0.000 1.157 233 A CA 1.047 53.104 52.037 0.034 0.000 0.689 233 A CB -0.216 18.799 19.000 0.026 0.000 0.787 233 A HN 0.207 nan 8.150 nan 0.000 0.465 234 Q N -0.681 119.017 119.800 -0.170 0.000 2.360 234 Q HA 0.180 4.506 4.340 -0.024 0.000 0.202 234 Q C -0.388 175.505 176.000 -0.178 0.000 0.915 234 Q CA 0.331 56.016 55.803 -0.197 0.000 0.943 234 Q CB 0.279 28.827 28.738 -0.316 0.000 1.064 234 Q HN 0.351 nan 8.270 nan 0.000 0.511 235 V N 2.397 122.246 119.914 -0.108 0.000 2.378 235 V HA 0.201 4.307 4.120 -0.024 0.000 0.288 235 V C 0.154 176.304 176.094 0.094 0.000 1.016 235 V CA -0.747 61.546 62.300 -0.012 0.000 0.840 235 V CB 1.592 33.474 31.823 0.099 0.000 0.994 235 V HN 0.199 nan 8.190 nan 0.000 0.431 236 S N 3.257 118.999 115.700 0.070 0.000 2.576 236 S HA 0.569 5.024 4.470 -0.024 0.000 0.276 236 S C 0.779 175.447 174.600 0.114 0.000 1.339 236 S CA 0.301 58.547 58.200 0.078 0.000 1.039 236 S CB 1.193 64.427 63.200 0.057 0.000 0.902 236 S HN 2.289 nan 8.310 nan 0.000 0.516 237 G N 1.664 110.528 108.800 0.107 0.000 2.638 237 G HA2 0.012 3.958 3.960 -0.024 0.000 0.269 237 G HA3 0.012 3.958 3.960 -0.024 0.000 0.269 237 G C -0.472 174.527 174.900 0.166 0.000 1.141 237 G CA -0.189 44.986 45.100 0.126 0.000 1.081 237 G HN 1.483 nan 8.290 nan 0.000 0.527 238 K N -2.314 118.139 120.400 0.089 0.000 2.927 238 K HA 0.478 4.783 4.320 -0.024 0.000 0.305 238 K C -0.750 175.771 176.600 -0.132 0.000 1.129 238 K CA -0.471 55.837 56.287 0.036 0.000 0.898 238 K CB 0.060 32.569 32.500 0.015 0.000 1.401 238 K HN 0.750 nan 8.250 nan 0.000 0.372 239 S N 0.773 116.271 115.700 -0.336 0.000 2.505 239 S HA 0.242 4.698 4.470 -0.024 0.000 0.276 239 S C -0.598 173.856 174.600 -0.244 0.000 1.274 239 S CA -0.193 57.686 58.200 -0.535 0.000 1.053 239 S CB 0.458 63.255 63.200 -0.671 0.000 0.919 239 S HN 0.514 nan 8.310 nan 0.000 0.490 240 S N 3.847 119.436 115.700 -0.186 0.000 2.594 240 S HA 0.338 4.793 4.470 -0.024 0.000 0.322 240 S C 1.003 175.569 174.600 -0.056 0.000 1.085 240 S CA -0.752 57.400 58.200 -0.080 0.000 1.116 240 S CB 0.925 64.111 63.200 -0.024 0.000 0.979 240 S HN 0.708 nan 8.310 nan 0.000 0.465 241 S N 3.245 118.913 115.700 -0.053 0.000 2.382 241 S HA -0.105 4.350 4.470 -0.024 0.000 0.228 241 S C 2.104 176.691 174.600 -0.022 0.000 1.027 241 S CA 1.745 59.922 58.200 -0.037 0.000 0.991 241 S CB -0.207 62.973 63.200 -0.034 0.000 0.823 241 S HN 0.905 nan 8.310 nan 0.000 0.469 242 S N 1.281 116.968 115.700 -0.020 0.000 2.356 242 S HA -0.064 4.391 4.470 -0.024 0.000 0.223 242 S C 1.798 176.385 174.600 -0.021 0.000 1.032 242 S CA 1.391 59.580 58.200 -0.019 0.000 1.005 242 S CB -0.565 62.625 63.200 -0.018 0.000 0.867 242 S HN 0.374 nan 8.310 nan 0.000 0.449 243 V N 0.891 120.800 119.914 -0.009 0.000 3.354 243 V HA 0.394 4.500 4.120 -0.024 0.000 0.258 243 V C 1.563 177.652 176.094 -0.008 0.000 1.159 243 V CA 0.520 62.807 62.300 -0.022 0.000 1.125 243 V CB -0.856 30.985 31.823 0.031 0.000 0.774 243 V HN 0.769 nan 8.190 nan 0.000 0.464 244 G N -0.200 108.628 108.800 0.047 0.000 2.270 244 G HA2 0.278 4.224 3.960 -0.024 0.000 0.224 244 G HA3 0.278 4.224 3.960 -0.024 0.000 0.224 244 G C 0.296 175.316 174.900 0.200 0.000 1.079 244 G CA -0.132 45.019 45.100 0.086 0.000 0.807 244 G HN 1.468 nan 8.290 nan 0.000 0.492 245 G N -1.900 106.975 108.800 0.124 0.000 2.356 245 G HA2 0.494 4.439 3.960 -0.024 0.000 0.300 245 G HA3 0.494 4.439 3.960 -0.024 0.000 0.300 245 G C -0.657 174.128 174.900 -0.191 0.000 1.331 245 G CA -0.520 44.604 45.100 0.041 0.000 0.905 245 G HN 0.830 nan 8.290 nan 0.000 0.587 246 Y N -0.172 119.875 120.300 -0.421 0.000 2.425 246 Y HA 0.408 4.946 4.550 -0.021 0.000 0.331 246 Y C 1.262 176.793 175.900 -0.614 0.000 1.157 246 Y CA 0.672 58.388 58.100 -0.640 0.000 1.372 246 Y CB 1.324 38.974 38.460 -1.349 0.000 1.253 246 Y HN 0.686 nan 8.280 nan 0.000 0.536 247 V N 2.405 122.186 119.914 -0.222 0.000 2.914 247 V HA 0.836 4.942 4.120 -0.024 0.000 0.314 247 V C -1.020 175.091 176.094 0.029 0.000 1.084 247 V CA -1.225 61.030 62.300 -0.076 0.000 0.963 247 V CB 1.849 33.682 31.823 0.017 0.000 1.025 247 V HN 0.612 nan 8.190 nan 0.000 0.432 248 F N 1.080 120.990 119.950 -0.065 0.000 2.643 248 F HA 1.042 5.557 4.527 -0.020 0.000 0.314 248 F C -3.226 172.619 175.800 0.076 0.000 1.096 248 F CA -3.088 54.929 58.000 0.028 0.000 0.953 248 F CB 1.187 40.263 39.000 0.128 0.000 1.345 248 F HN 0.366 nan 8.300 nan 0.000 0.468 249 P HA 0.193 nan 4.420 nan 0.000 0.276 249 P C 0.183 177.485 177.300 0.002 0.000 1.230 249 P CA -0.300 62.810 63.100 0.016 0.000 0.776 249 P CB 0.983 32.751 31.700 0.113 0.000 0.888 250 c N 1.242 119.751 118.600 -0.151 0.000 2.401 250 c HA -0.130 4.425 4.570 -0.024 0.000 0.286 250 c C 2.418 176.582 174.090 0.124 0.000 1.332 250 c CA 1.913 58.199 56.329 -0.071 0.000 1.795 250 c CB -1.801 40.672 42.510 -0.062 0.000 1.922 250 c HN 0.642 nan 8.230 nan 0.000 0.520 251 S N 1.094 116.871 115.700 0.127 0.000 2.489 251 S HA 0.208 4.664 4.470 -0.024 0.000 0.228 251 S C 0.991 175.702 174.600 0.186 0.000 0.995 251 S CA 0.575 58.856 58.200 0.136 0.000 0.934 251 S CB -0.352 62.905 63.200 0.095 0.000 0.771 251 S HN 0.637 nan 8.310 nan 0.000 0.522 252 A N 2.037 125.025 122.820 0.279 0.000 2.531 252 A HA 0.409 4.714 4.320 -0.024 0.000 0.236 252 A C 0.397 178.108 177.584 0.212 0.000 1.062 252 A CA 0.072 52.264 52.037 0.259 0.000 0.760 252 A CB -0.141 19.077 19.000 0.363 0.000 0.995 252 A HN 0.268 nan 8.150 nan 0.000 0.501 253 T N 3.794 118.421 114.554 0.122 0.000 2.727 253 T HA 0.435 4.770 4.350 -0.024 0.000 0.298 253 T C 0.104 174.819 174.700 0.024 0.000 0.942 253 T CA 0.135 62.285 62.100 0.082 0.000 0.997 253 T CB -0.260 68.643 68.868 0.058 0.000 0.917 253 T HN 0.425 nan 8.240 nan 0.000 0.487 254 L N 6.056 127.286 121.223 0.011 0.000 2.399 254 L HA 0.458 4.783 4.340 -0.024 0.000 0.266 254 L C -1.689 175.142 176.870 -0.065 0.000 1.114 254 L CA -2.230 52.558 54.840 -0.087 0.000 0.804 254 L CB 0.836 42.833 42.059 -0.103 0.000 1.146 254 L HN 0.386 nan 8.230 nan 0.000 0.451 255 P HA 0.144 nan 4.420 nan 0.000 0.276 255 P C -0.826 176.510 177.300 0.060 0.000 1.261 255 P CA -0.623 62.426 63.100 -0.085 0.000 0.800 255 P CB 0.794 32.371 31.700 -0.205 0.000 1.066 256 S N 0.059 115.787 115.700 0.047 0.000 2.614 256 S HA 0.474 4.930 4.470 -0.024 0.000 0.265 256 S C -0.634 174.093 174.600 0.210 0.000 1.303 256 S CA -0.401 57.847 58.200 0.081 0.000 1.000 256 S CB -0.005 63.194 63.200 -0.003 0.000 0.935 256 S HN 0.397 nan 8.310 nan 0.000 0.551 257 F N 0.768 120.735 119.950 0.028 0.000 2.518 257 F HA 0.511 5.025 4.527 -0.023 0.000 0.323 257 F C -0.363 175.490 175.800 0.087 0.000 1.129 257 F CA -0.260 57.778 58.000 0.063 0.000 0.920 257 F CB 1.934 40.884 39.000 -0.083 0.000 1.160 257 F HN 0.683 nan 8.300 nan 0.000 0.440 258 T N 7.085 121.405 114.554 -0.390 0.000 2.824 258 T HA 0.535 4.871 4.350 -0.024 0.000 0.280 258 T C -1.026 173.584 174.700 -0.150 0.000 0.995 258 T CA -0.246 61.732 62.100 -0.203 0.000 1.009 258 T CB 0.770 69.560 68.868 -0.130 0.000 0.955 258 T HN 0.413 nan 8.240 nan 0.000 0.452 259 F N -0.188 119.796 119.950 0.056 0.000 2.532 259 F HA 0.831 5.347 4.527 -0.020 0.000 0.321 259 F C 0.237 176.153 175.800 0.194 0.000 1.089 259 F CA -1.509 56.614 58.000 0.204 0.000 0.926 259 F CB 0.929 40.188 39.000 0.431 0.000 1.168 259 F HN 0.613 nan 8.300 nan 0.000 0.459 260 G N 1.836 110.917 108.800 0.469 0.000 2.339 260 G HA2 0.515 4.461 3.960 -0.024 0.000 0.287 260 G HA3 0.515 4.461 3.960 -0.024 0.000 0.287 260 G C -1.457 173.562 174.900 0.198 0.000 1.163 260 G CA -0.668 44.612 45.100 0.301 0.000 0.872 260 G HN 0.699 nan 8.290 nan 0.000 0.464 261 V N 3.464 123.364 119.914 -0.024 0.000 2.349 261 V HA 0.661 4.766 4.120 -0.024 0.000 0.284 261 V C 1.157 177.253 176.094 0.004 0.000 1.014 261 V CA 0.414 62.720 62.300 0.010 0.000 0.826 261 V CB 0.213 31.879 31.823 -0.262 0.000 1.009 261 V HN 1.488 nan 8.190 nan 0.000 0.431 262 G N 5.286 114.138 108.800 0.087 0.000 2.651 262 G HA2 -0.349 3.597 3.960 -0.024 0.000 0.315 262 G HA3 -0.349 3.597 3.960 -0.024 0.000 0.315 262 G C 1.144 176.036 174.900 -0.013 0.000 1.258 262 G CA 0.868 46.000 45.100 0.053 0.000 1.002 262 G HN 1.366 nan 8.290 nan 0.000 0.551 263 S N 0.605 116.276 115.700 -0.048 0.000 2.603 263 S HA 0.612 5.068 4.470 -0.024 0.000 0.220 263 S C 1.053 175.553 174.600 -0.167 0.000 0.967 263 S CA 1.235 59.371 58.200 -0.106 0.000 0.920 263 S CB 0.103 63.257 63.200 -0.077 0.000 0.773 263 S HN 1.917 nan 8.310 nan 0.000 0.529 264 A N 2.063 124.793 122.820 -0.151 0.000 2.256 264 A HA 0.781 5.086 4.320 -0.024 0.000 0.318 264 A C 0.048 177.472 177.584 -0.267 0.000 1.103 264 A CA -0.913 51.008 52.037 -0.193 0.000 0.860 264 A CB 0.736 19.639 19.000 -0.162 0.000 1.182 264 A HN 0.315 nan 8.150 nan 0.000 0.501 265 R N 0.903 121.226 120.500 -0.296 0.000 2.513 265 R HA 0.473 4.798 4.340 -0.024 0.000 0.301 265 R C -1.456 174.607 176.300 -0.394 0.000 0.968 265 R CA -0.473 55.418 56.100 -0.349 0.000 0.872 265 R CB 1.301 31.405 30.300 -0.325 0.000 1.177 265 R HN 0.570 nan 8.270 nan 0.000 0.444 266 I N 3.521 123.715 120.570 -0.626 0.000 2.362 266 I HA 0.280 4.436 4.170 -0.024 0.000 0.289 266 I C 0.145 175.961 176.117 -0.502 0.000 0.994 266 I CA -0.927 59.990 61.300 -0.639 0.000 1.158 266 I CB 1.905 39.270 38.000 -1.057 0.000 1.315 266 I HN 0.177 nan 8.210 nan 0.000 0.451 267 V N 7.417 127.165 119.914 -0.277 0.000 2.383 267 V HA 0.358 4.463 4.120 -0.024 0.000 0.275 267 V C 0.431 176.444 176.094 -0.135 0.000 1.036 267 V CA -0.561 61.641 62.300 -0.163 0.000 0.889 267 V CB 1.512 33.247 31.823 -0.146 0.000 0.985 267 V HN 0.427 nan 8.190 nan 0.000 0.459 268 I N 7.769 128.318 120.570 -0.036 0.000 2.379 268 I HA 0.262 4.418 4.170 -0.024 0.000 0.290 268 I C -2.174 173.819 176.117 -0.207 0.000 1.063 268 I CA -1.700 59.527 61.300 -0.121 0.000 1.351 268 I CB 0.938 38.985 38.000 0.078 0.000 1.410 268 I HN 0.410 nan 8.210 nan 0.000 0.505 269 P HA 0.025 nan 4.420 nan 0.000 0.269 269 P C 1.033 178.250 177.300 -0.139 0.000 1.209 269 P CA -0.044 62.857 63.100 -0.331 0.000 0.776 269 P CB 0.770 32.195 31.700 -0.458 0.000 0.876 270 G N 1.633 110.415 108.800 -0.030 0.000 2.448 270 G HA2 -0.219 3.727 3.960 -0.024 0.000 0.219 270 G HA3 -0.219 3.727 3.960 -0.024 0.000 0.219 270 G C 0.878 175.838 174.900 0.099 0.000 1.127 270 G CA 0.466 45.591 45.100 0.040 0.000 0.766 270 G HN 0.433 nan 8.290 nan 0.000 0.552 271 D N -0.287 120.193 120.400 0.134 0.000 2.312 271 D HA -0.053 4.573 4.640 -0.024 0.000 0.211 271 D C 1.676 178.161 176.300 0.308 0.000 0.964 271 D CA 0.467 54.611 54.000 0.240 0.000 0.877 271 D CB -0.088 40.859 40.800 0.247 0.000 0.924 271 D HN 0.350 nan 8.370 nan 0.000 0.515 272 Y N 0.577 120.819 120.300 -0.097 0.000 2.439 272 Y HA 0.041 4.581 4.550 -0.018 0.000 0.292 272 Y C 2.242 178.232 175.900 0.149 0.000 1.130 272 Y CA -0.058 58.020 58.100 -0.037 0.000 1.254 272 Y CB -0.385 38.005 38.460 -0.116 0.000 1.000 272 Y HN -0.014 nan 8.280 nan 0.000 0.554 273 I N -0.634 120.095 120.570 0.264 0.000 3.419 273 I HA -0.082 4.074 4.170 -0.024 0.000 0.286 273 I C 0.486 176.811 176.117 0.347 0.000 1.268 273 I CA 0.394 61.797 61.300 0.173 0.000 1.414 273 I CB 0.032 38.001 38.000 -0.051 0.000 1.074 273 I HN -0.074 nan 8.210 nan 0.000 0.457 274 D N 0.789 121.443 120.400 0.423 0.000 2.383 274 D HA -0.074 4.552 4.640 -0.024 0.000 0.245 274 D C 0.860 177.475 176.300 0.525 0.000 1.263 274 D CA 0.096 54.461 54.000 0.609 0.000 0.936 274 D CB 0.365 41.512 40.800 0.578 0.000 1.053 274 D HN 0.040 nan 8.370 nan 0.000 0.507 275 F N 3.384 123.571 119.950 0.396 0.000 2.039 275 F HA 0.173 4.684 4.527 -0.026 0.000 0.294 275 F C 1.505 177.469 175.800 0.272 0.000 1.130 275 F CA 1.741 59.932 58.000 0.319 0.000 1.189 275 F CB -0.183 39.033 39.000 0.361 0.000 0.983 275 F HN 0.466 nan 8.300 nan 0.000 0.471 276 G N -1.584 107.341 108.800 0.208 0.000 2.335 276 G HA2 0.301 4.246 3.960 -0.024 0.000 0.291 276 G HA3 0.301 4.246 3.960 -0.024 0.000 0.291 276 G C -3.064 171.879 174.900 0.072 0.000 1.261 276 G CA -0.592 44.545 45.100 0.061 0.000 0.871 276 G HN -0.003 nan 8.290 nan 0.000 0.491 277 P HA 0.344 nan 4.420 nan 0.000 0.278 277 P C 1.152 178.459 177.300 0.012 0.000 1.258 277 P CA -0.580 62.511 63.100 -0.014 0.000 0.811 277 P CB 1.486 33.164 31.700 -0.037 0.000 1.063 278 I N -1.716 118.858 120.570 0.007 0.000 2.876 278 I HA 0.095 4.250 4.170 -0.024 0.000 0.264 278 I C 0.607 176.711 176.117 -0.021 0.000 1.204 278 I CA 0.721 62.026 61.300 0.009 0.000 1.485 278 I CB 0.032 38.040 38.000 0.012 0.000 1.103 278 I HN 0.209 nan 8.210 nan 0.000 0.446 279 S N 0.268 115.955 115.700 -0.022 0.000 2.540 279 S HA 0.375 4.831 4.470 -0.024 0.000 0.275 279 S C -0.075 174.509 174.600 -0.027 0.000 1.123 279 S CA -0.451 57.733 58.200 -0.026 0.000 0.907 279 S CB 1.562 64.747 63.200 -0.026 0.000 1.081 279 S HN 0.242 nan 8.310 nan 0.000 0.476 280 T N 3.133 117.670 114.554 -0.029 0.000 2.765 280 T HA 0.373 4.709 4.350 -0.024 0.000 0.275 280 T C 1.219 175.903 174.700 -0.027 0.000 1.007 280 T CA 1.876 63.957 62.100 -0.031 0.000 1.175 280 T CB -0.448 68.401 68.868 -0.032 0.000 0.993 280 T HN 1.820 nan 8.240 nan 0.000 0.510 281 G N 3.182 111.966 108.800 -0.027 0.000 2.207 281 G HA2 -0.184 3.761 3.960 -0.024 0.000 0.216 281 G HA3 -0.184 3.761 3.960 -0.024 0.000 0.216 281 G C 0.200 175.086 174.900 -0.022 0.000 1.053 281 G CA -0.198 44.888 45.100 -0.023 0.000 0.764 281 G HN 1.090 nan 8.290 nan 0.000 0.495 282 S N -1.907 113.746 115.700 -0.077 0.000 4.218 282 S HA -0.182 4.274 4.470 -0.024 0.000 0.818 282 S C 0.813 175.307 174.600 -0.176 0.000 1.245 282 S CA 0.793 58.916 58.200 -0.128 0.000 0.988 282 S CB -0.288 62.872 63.200 -0.068 0.000 1.713 282 S HN 1.380 nan 8.310 nan 0.000 0.312 283 c N 4.064 122.437 118.600 -0.378 0.000 2.529 283 c HA 0.752 5.308 4.570 -0.024 0.000 0.329 283 c C 0.122 174.084 174.090 -0.215 0.000 1.194 283 c CA -0.713 55.374 56.329 -0.403 0.000 1.779 283 c CB 0.952 42.963 42.510 -0.832 0.000 2.322 283 c HN 0.776 nan 8.230 nan 0.000 0.500 284 F N 1.522 121.448 119.950 -0.041 0.000 2.385 284 F HA 0.596 5.110 4.527 -0.022 0.000 0.336 284 F C 0.683 176.702 175.800 0.365 0.000 1.100 284 F CA -0.153 57.917 58.000 0.117 0.000 1.116 284 F CB 0.783 39.879 39.000 0.159 0.000 1.166 284 F HN 0.669 nan 8.300 nan 0.000 0.511 285 G N 2.077 110.683 108.800 -0.322 0.000 2.448 285 G HA2 0.409 4.355 3.960 -0.024 0.000 0.285 285 G HA3 0.409 4.355 3.960 -0.024 0.000 0.285 285 G C 0.632 175.486 174.900 -0.077 0.000 1.176 285 G CA -0.308 44.857 45.100 0.109 0.000 0.852 285 G HN 1.036 nan 8.290 nan 0.000 0.530 286 G N -0.039 108.870 108.800 0.182 0.000 3.042 286 G HA2 0.212 4.157 3.960 -0.024 0.000 0.212 286 G HA3 0.212 4.157 3.960 -0.024 0.000 0.212 286 G C 0.489 175.248 174.900 -0.236 0.000 1.166 286 G CA -0.153 44.929 45.100 -0.029 0.000 0.767 286 G HN 0.490 nan 8.290 nan 0.000 0.546 287 I N 1.205 121.667 120.570 -0.181 0.000 2.362 287 I HA 0.362 4.517 4.170 -0.024 0.000 0.289 287 I C -0.606 175.407 176.117 -0.173 0.000 0.994 287 I CA -0.514 60.559 61.300 -0.379 0.000 1.158 287 I CB 1.607 39.161 38.000 -0.743 0.000 1.315 287 I HN 0.018 nan 8.210 nan 0.000 0.451 288 Q N 3.359 122.968 119.800 -0.318 0.000 2.683 288 Q HA 0.443 4.769 4.340 -0.024 0.000 0.302 288 Q C -0.547 175.461 176.000 0.013 0.000 1.042 288 Q CA -0.682 55.074 55.803 -0.080 0.000 0.773 288 Q CB 2.064 30.722 28.738 -0.133 0.000 1.508 288 Q HN 0.576 nan 8.270 nan 0.000 0.459 295 A N 1.996 124.833 122.820 0.029 0.000 1.908 295 A HA 0.317 4.623 4.320 -0.024 0.000 0.218 295 A C 2.082 179.669 177.584 0.005 0.000 1.181 295 A CA 1.943 53.989 52.037 0.015 0.000 0.627 295 A CB -1.344 17.672 19.000 0.025 0.000 0.818 295 A HN 1.128 nan 8.150 nan 0.000 0.445 296 G N -0.819 107.984 108.800 0.005 0.000 2.880 296 G HA2 0.150 4.095 3.960 -0.024 0.000 0.209 296 G HA3 0.150 4.095 3.960 -0.024 0.000 0.209 296 G C 1.346 176.228 174.900 -0.030 0.000 1.157 296 G CA 0.639 45.735 45.100 -0.008 0.000 0.779 296 G HN 0.589 nan 8.290 nan 0.000 0.539 297 I N 0.065 120.600 120.570 -0.059 0.000 2.113 297 I HA 0.118 4.274 4.170 -0.024 0.000 0.238 297 I C 2.079 178.168 176.117 -0.046 0.000 1.070 297 I CA 2.524 63.771 61.300 -0.087 0.000 1.332 297 I CB 0.147 38.036 38.000 -0.184 0.000 1.044 297 I HN 0.295 nan 8.210 nan 0.000 0.402 298 G N 0.718 109.499 108.800 -0.033 0.000 2.253 298 G HA2 -0.159 3.787 3.960 -0.024 0.000 0.209 298 G HA3 -0.159 3.787 3.960 -0.024 0.000 0.209 298 G C 0.220 175.114 174.900 -0.011 0.000 0.997 298 G CA 0.082 45.176 45.100 -0.010 0.000 0.640 298 G HN 0.522 nan 8.290 nan 0.000 0.496 299 I N 0.909 121.456 120.570 -0.038 0.000 2.752 299 I HA 0.366 4.522 4.170 -0.024 0.000 0.295 299 I C -1.161 174.911 176.117 -0.075 0.000 1.219 299 I CA -0.972 60.302 61.300 -0.043 0.000 1.030 299 I CB 1.836 39.816 38.000 -0.033 0.000 1.259 299 I HN 0.162 nan 8.210 nan 0.000 0.423 300 N N 6.842 125.494 118.700 -0.081 0.000 2.513 300 N HA 0.443 5.169 4.740 -0.024 0.000 0.268 300 N C -1.177 174.257 175.510 -0.128 0.000 1.180 300 N CA 0.031 52.998 53.050 -0.139 0.000 0.948 300 N CB 0.907 39.275 38.487 -0.199 0.000 1.083 300 N HN 0.320 nan 8.380 nan 0.000 0.455 301 I N 2.565 123.050 120.570 -0.142 0.000 2.468 301 I HA 0.218 4.374 4.170 -0.024 0.000 0.284 301 I C -0.884 175.169 176.117 -0.107 0.000 1.038 301 I CA -0.593 60.693 61.300 -0.023 0.000 1.083 301 I CB 0.994 39.025 38.000 0.051 0.000 1.223 301 I HN 0.392 nan 8.210 nan 0.000 0.443 302 F N 5.024 125.024 119.950 0.083 0.000 2.494 302 F HA 0.347 4.858 4.527 -0.026 0.000 0.351 302 F C 1.327 177.207 175.800 0.132 0.000 1.205 302 F CA 0.020 58.063 58.000 0.072 0.000 1.125 302 F CB 0.304 39.415 39.000 0.185 0.000 1.268 302 F HN 0.485 nan 8.300 nan 0.000 0.593 303 G N 1.706 110.622 108.800 0.193 0.000 2.531 303 G HA2 0.059 4.005 3.960 -0.024 0.000 0.281 303 G HA3 0.059 4.005 3.960 -0.024 0.000 0.281 303 G C 0.582 175.601 174.900 0.198 0.000 1.382 303 G CA -0.458 44.761 45.100 0.199 0.000 1.045 303 G HN 0.394 nan 8.290 nan 0.000 0.533 304 D N -0.924 119.599 120.400 0.206 0.000 2.149 304 D HA -0.160 4.466 4.640 -0.024 0.000 0.198 304 D C 2.533 178.975 176.300 0.237 0.000 0.990 304 D CA 1.182 55.322 54.000 0.233 0.000 0.839 304 D CB -0.364 40.638 40.800 0.338 0.000 0.948 304 D HN 0.113 nan 8.370 nan 0.000 0.460 305 V N 0.372 120.411 119.914 0.208 0.000 2.568 305 V HA -0.185 3.921 4.120 -0.024 0.000 0.253 305 V C 1.857 178.107 176.094 0.261 0.000 1.072 305 V CA 2.215 64.656 62.300 0.236 0.000 1.084 305 V CB -0.237 31.671 31.823 0.142 0.000 0.676 305 V HN 0.179 nan 8.190 nan 0.000 0.469 306 A N -0.494 122.456 122.820 0.218 0.000 1.924 306 A HA 0.221 4.526 4.320 -0.024 0.000 0.211 306 A C 2.059 179.860 177.584 0.362 0.000 1.198 306 A CA 1.096 53.309 52.037 0.293 0.000 0.657 306 A CB -0.372 18.745 19.000 0.195 0.000 0.852 306 A HN 0.532 nan 8.150 nan 0.000 0.454 307 L N 0.270 121.665 121.223 0.287 0.000 2.141 307 L HA -0.152 4.174 4.340 -0.024 0.000 0.209 307 L C 2.461 179.432 176.870 0.169 0.000 1.094 307 L CA 1.721 56.697 54.840 0.226 0.000 0.763 307 L CB -0.396 41.752 42.059 0.148 0.000 0.908 307 L HN 0.578 nan 8.230 nan 0.000 0.437 308 K N 0.701 121.220 120.400 0.198 0.000 2.439 308 K HA -0.002 4.304 4.320 -0.024 0.000 0.197 308 K C 1.704 178.494 176.600 0.315 0.000 1.041 308 K CA 0.982 57.376 56.287 0.178 0.000 0.970 308 K CB -0.076 32.525 32.500 0.168 0.000 0.773 308 K HN 0.159 nan 8.250 nan 0.000 0.479 309 A N 0.841 123.872 122.820 0.353 0.000 2.206 309 A HA 0.356 4.661 4.320 -0.024 0.000 0.211 309 A C 0.893 178.573 177.584 0.160 0.000 1.158 309 A CA 0.501 52.681 52.037 0.238 0.000 0.761 309 A CB -0.158 18.902 19.000 0.102 0.000 0.801 309 A HN 0.516 nan 8.150 nan 0.000 0.473 310 A N -1.490 121.436 122.820 0.177 0.000 2.530 310 A HA 0.691 4.996 4.320 -0.024 0.000 0.288 310 A C -1.139 176.501 177.584 0.093 0.000 1.172 310 A CA -0.596 51.526 52.037 0.141 0.000 0.733 310 A CB 0.590 19.734 19.000 0.239 0.000 1.320 310 A HN 0.613 nan 8.150 nan 0.000 0.419 311 F N 1.246 121.127 119.950 -0.114 0.000 2.411 311 F HA 0.606 5.118 4.527 -0.025 0.000 0.352 311 F C -0.719 174.828 175.800 -0.422 0.000 1.123 311 F CA -0.560 57.306 58.000 -0.224 0.000 1.044 311 F CB 1.397 40.292 39.000 -0.174 0.000 1.135 311 F HN 0.306 nan 8.300 nan 0.000 0.461 312 V N 6.790 126.128 119.914 -0.961 0.000 2.398 312 V HA 0.466 4.572 4.120 -0.024 0.000 0.286 312 V C -0.481 174.842 176.094 -1.285 0.000 1.026 312 V CA -0.930 60.665 62.300 -1.174 0.000 0.868 312 V CB 1.248 32.377 31.823 -1.158 0.000 0.982 312 V HN 0.577 nan 8.190 nan 0.000 0.443 313 V N 4.948 124.135 119.914 -1.210 0.000 2.398 313 V HA 0.447 4.553 4.120 -0.024 0.000 0.286 313 V C -0.548 174.909 176.094 -1.062 0.000 1.026 313 V CA -0.366 61.384 62.300 -0.917 0.000 0.868 313 V CB 1.295 32.809 31.823 -0.514 0.000 0.982 313 V HN 0.692 nan 8.190 nan 0.000 0.443 314 F N 3.498 122.813 119.950 -1.058 0.000 2.335 314 F HA 0.337 4.850 4.527 -0.023 0.000 0.365 314 F C 0.783 176.317 175.800 -0.443 0.000 1.122 314 F CA -0.422 56.880 58.000 -1.162 0.000 1.151 314 F CB 0.485 38.090 39.000 -2.325 0.000 1.282 314 F HN 0.474 nan 8.300 nan 0.000 0.513 315 N N 2.490 121.252 118.700 0.104 0.000 2.448 315 N HA 0.139 4.864 4.740 -0.024 0.000 0.250 315 N C 0.872 176.704 175.510 0.535 0.000 1.136 315 N CA -0.095 53.129 53.050 0.290 0.000 0.953 315 N CB 0.856 39.447 38.487 0.174 0.000 1.251 315 N HN 0.675 nan 8.380 nan 0.000 0.502 316 G N 1.911 111.110 108.800 0.666 0.000 3.379 316 G HA2 0.307 4.253 3.960 -0.024 0.000 0.253 316 G HA3 0.307 4.253 3.960 -0.024 0.000 0.253 316 G C 0.608 175.706 174.900 0.331 0.000 1.262 316 G CA 0.028 45.557 45.100 0.714 0.000 0.959 316 G HN 0.735 nan 8.290 nan 0.000 0.524 317 A N -0.286 122.686 122.820 0.253 0.000 2.387 317 A HA 0.425 4.731 4.320 -0.024 0.000 0.251 317 A C 1.392 179.042 177.584 0.110 0.000 1.113 317 A CA 0.198 52.315 52.037 0.134 0.000 0.794 317 A CB 0.054 19.109 19.000 0.092 0.000 1.069 317 A HN 0.151 nan 8.150 nan 0.000 0.506 318 T N 2.235 116.824 114.554 0.058 0.000 4.036 318 T HA 0.331 4.666 4.350 -0.024 0.000 0.251 318 T C -2.172 172.540 174.700 0.021 0.000 0.981 318 T CA 0.434 62.553 62.100 0.032 0.000 0.945 318 T CB -1.446 67.430 68.868 0.012 0.000 1.186 318 T HN 0.589 nan 8.240 nan 0.000 0.658 319 P HA 0.564 nan 4.420 nan 0.000 0.352 319 P C -1.298 176.145 177.300 0.239 0.000 1.277 319 P CA -0.703 62.536 63.100 0.232 0.000 1.419 319 P CB 2.143 34.007 31.700 0.274 0.000 2.584 320 T N -1.655 113.090 114.554 0.319 0.000 2.864 320 T HA 0.762 5.098 4.350 -0.024 0.000 0.299 320 T C -1.404 173.469 174.700 0.288 0.000 1.166 320 T CA -0.787 61.480 62.100 0.278 0.000 1.007 320 T CB 1.229 70.210 68.868 0.187 0.000 1.219 320 T HN 0.345 nan 8.240 nan 0.000 0.506 321 L N 0.895 122.206 121.223 0.147 0.000 2.346 321 L HA 0.862 5.188 4.340 -0.024 0.000 0.274 321 L C 0.082 176.761 176.870 -0.319 0.000 1.007 321 L CA -0.179 54.511 54.840 -0.250 0.000 0.818 321 L CB 1.588 43.425 42.059 -0.371 0.000 1.284 321 L HN 1.161 nan 8.230 nan 0.000 0.424 322 G N 3.025 111.408 108.800 -0.694 0.000 2.495 322 G HA2 0.646 4.592 3.960 -0.024 0.000 0.318 322 G HA3 0.646 4.592 3.960 -0.024 0.000 0.318 322 G C -1.753 172.591 174.900 -0.927 0.000 1.257 322 G CA -0.242 44.320 45.100 -0.897 0.000 0.962 322 G HN 0.325 nan 8.290 nan 0.000 0.483 323 F N 0.680 120.246 119.950 -0.639 0.000 2.547 323 F HA 0.710 5.223 4.527 -0.024 0.000 0.316 323 F C 0.361 175.926 175.800 -0.391 0.000 1.121 323 F CA -0.630 57.080 58.000 -0.483 0.000 0.911 323 F CB 2.805 41.567 39.000 -0.398 0.000 1.179 323 F HN 0.693 nan 8.300 nan 0.000 0.443 324 A N 1.808 124.547 122.820 -0.135 0.000 2.386 324 A HA 0.766 5.072 4.320 -0.024 0.000 0.311 324 A C -0.555 177.038 177.584 0.015 0.000 1.068 324 A CA -0.671 51.306 52.037 -0.099 0.000 0.743 324 A CB 1.101 19.938 19.000 -0.271 0.000 1.258 324 A HN 0.627 nan 8.150 nan 0.000 0.429 325 S N 0.633 116.336 115.700 0.004 0.000 2.589 325 S HA 0.447 4.903 4.470 -0.024 0.000 0.265 325 S C 0.284 174.929 174.600 0.074 0.000 1.342 325 S CA -0.033 58.174 58.200 0.013 0.000 1.005 325 S CB 0.457 63.639 63.200 -0.030 0.000 0.909 325 S HN 0.797 nan 8.310 nan 0.000 0.555 326 K N 0.000 120.433 120.400 0.056 0.000 2.780 326 K HA 0.000 4.306 4.320 -0.024 0.000 0.191 326 K CA 0.000 56.326 56.287 0.066 0.000 0.838 326 K CB 0.000 32.569 32.500 0.115 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543