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 1ttt_1_B DATA FIRST_RESID 1 DATA SEQUENCE AKGEFIRTKP HVNVGTIGHV DHGKTTLTAA LTYVAAAENP NVEVKDYGDI DATA SEQUENCE DKAPEERARG ITINTAHVEY ETAKRHYSHV DCPGHADYIK NMITGAAQMD DATA SEQUENCE GAILVVSAAD GPMPQTREHI LLARQVGVPY IVVFMNKVDM VDDPELLDLV DATA SEQUENCE EMEVRDLLNQ YEFPGDEVPV IRGSALLALE EMHKNPKTKR GENEWVDKIW DATA SEQUENCE ELLDAIDEYI PTPVRDVDKP FLMPVEDVFT ITGRGTVATG RIERGKVKVG DATA SEQUENCE DEVEIVGLAP ETRKTVVTGV EMHRKTLQEG IAGDNVGLLL RGVSREEVER DATA SEQUENCE GQVLAKPGSI TPHTKFEASV YILKKEEGGR HTGFFTGYRP QFYFRTTDVT DATA SEQUENCE GVVRLPQGVE MVMPGDNVTF TVELIKPVAL EEGLRFAIRE GGRTVGAGVV DATA SEQUENCE TKILE 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 K N -2.770 117.633 120.400 0.005 0.000 2.909 2 K HA 0.204 4.524 4.320 -0.000 0.000 0.281 2 K C 0.780 177.386 176.600 0.009 0.000 2.963 2 K CA 0.798 57.089 56.287 0.006 0.000 1.574 2 K CB -0.801 31.705 32.500 0.009 0.000 3.180 2 K HN 1.207 nan 8.250 nan 0.000 0.307 3 G N 0.746 109.557 108.800 0.018 0.000 2.753 3 G HA2 0.549 4.508 3.960 -0.000 0.000 0.285 3 G HA3 0.549 4.508 3.960 -0.000 0.000 0.285 3 G C -0.835 174.087 174.900 0.036 0.000 1.344 3 G CA -0.295 44.818 45.100 0.022 0.000 1.050 3 G HN 0.363 nan 8.290 nan 0.000 0.532 4 E N -1.818 118.406 120.200 0.040 0.000 2.754 4 E HA 0.600 4.950 4.350 -0.000 0.000 0.224 4 E C -1.714 174.963 176.600 0.128 0.000 0.851 4 E CA -0.676 55.762 56.400 0.065 0.000 1.047 4 E CB 2.073 31.791 29.700 0.031 0.000 1.584 4 E HN 0.203 nan 8.360 nan 0.000 0.429 5 F N 1.593 121.520 119.950 -0.038 0.000 2.630 5 F HA 0.331 4.858 4.527 -0.000 0.000 0.325 5 F C -1.631 174.127 175.800 -0.069 0.000 1.184 5 F CA -0.746 57.220 58.000 -0.057 0.000 1.011 5 F CB 0.775 39.736 39.000 -0.065 0.000 1.268 5 F HN 0.130 nan 8.300 nan 0.000 0.480 6 I N 5.706 125.940 120.570 -0.560 0.000 2.377 6 I HA 0.488 4.658 4.170 -0.000 0.000 0.293 6 I C -0.213 175.598 176.117 -0.511 0.000 0.987 6 I CA -0.800 60.292 61.300 -0.346 0.000 1.185 6 I CB 1.545 39.389 38.000 -0.260 0.000 1.341 6 I HN 0.579 nan 8.210 nan 0.000 0.455 7 R N 3.611 124.025 120.500 -0.143 0.000 2.357 7 R HA 0.510 4.850 4.340 -0.000 0.000 0.296 7 R C 0.550 176.803 176.300 -0.079 0.000 1.052 7 R CA -0.172 55.904 56.100 -0.041 0.000 0.988 7 R CB 0.968 31.322 30.300 0.090 0.000 1.025 7 R HN 0.847 nan 8.270 nan 0.000 0.469 8 T N -1.910 112.602 114.554 -0.069 0.000 3.177 8 T HA 0.156 4.506 4.350 -0.000 0.000 0.267 8 T C 0.203 174.899 174.700 -0.007 0.000 0.858 8 T CA -0.344 61.729 62.100 -0.045 0.000 0.846 8 T CB 0.510 69.333 68.868 -0.075 0.000 1.256 8 T HN 0.406 nan 8.240 nan 0.000 0.601 9 K N 1.276 121.686 120.400 0.016 0.000 2.466 9 K HA 0.668 4.988 4.320 -0.000 0.000 0.260 9 K C -3.212 173.433 176.600 0.074 0.000 1.011 9 K CA -2.150 54.162 56.287 0.042 0.000 0.871 9 K CB 1.542 34.073 32.500 0.052 0.000 1.404 9 K HN -0.097 nan 8.250 nan 0.000 0.450 10 P HA 0.107 nan 4.420 nan 0.000 0.274 10 P C -1.229 176.138 177.300 0.112 0.000 1.231 10 P CA -0.090 63.055 63.100 0.074 0.000 0.790 10 P CB 0.403 32.120 31.700 0.029 0.000 0.951 11 H N 0.884 119.990 119.070 0.061 0.000 2.457 11 H HA 0.664 5.220 4.556 -0.000 0.000 0.335 11 H C -1.306 174.040 175.328 0.029 0.000 1.115 11 H CA -0.577 55.533 56.048 0.104 0.000 1.219 11 H CB 0.785 30.682 29.762 0.226 0.000 1.471 11 H HN 0.036 nan 8.280 nan 0.000 0.491 12 V N 5.279 124.755 119.914 -0.730 0.000 2.851 12 V HA 0.214 4.334 4.120 -0.000 0.000 0.307 12 V C -0.851 175.037 176.094 -0.343 0.000 1.129 12 V CA -1.150 60.918 62.300 -0.387 0.000 0.932 12 V CB 2.196 33.971 31.823 -0.080 0.000 1.024 12 V HN 0.908 nan 8.190 nan 0.000 0.426 13 N N 3.277 121.872 118.700 -0.176 0.000 2.434 13 N HA 0.649 5.389 4.740 -0.000 0.000 0.272 13 N C -0.332 175.160 175.510 -0.030 0.000 1.040 13 N CA -0.078 52.931 53.050 -0.068 0.000 0.956 13 N CB 2.542 41.034 38.487 0.008 0.000 1.108 13 N HN 0.629 nan 8.380 nan 0.000 0.481 14 V N -1.159 118.707 119.914 -0.080 0.000 3.069 14 V HA 1.027 5.147 4.120 -0.000 0.000 0.312 14 V C 0.093 175.991 176.094 -0.325 0.000 1.369 14 V CA -0.656 61.557 62.300 -0.144 0.000 1.047 14 V CB 1.558 33.292 31.823 -0.149 0.000 1.098 14 V HN 0.764 nan 8.190 nan 0.000 0.473 15 G N -0.354 108.159 108.800 -0.479 0.000 2.322 15 G HA2 0.593 4.553 3.960 -0.000 0.000 0.295 15 G HA3 0.593 4.553 3.960 -0.000 0.000 0.295 15 G C -0.840 173.765 174.900 -0.492 0.000 1.369 15 G CA 0.031 44.661 45.100 -0.783 0.000 0.821 15 G HN 1.683 nan 8.290 nan 0.000 0.536 16 T N -0.610 113.734 114.554 -0.351 0.000 2.794 16 T HA 0.727 5.077 4.350 -0.000 0.000 0.280 16 T C 0.326 174.991 174.700 -0.057 0.000 0.987 16 T CA -0.480 61.563 62.100 -0.096 0.000 0.993 16 T CB 1.296 70.197 68.868 0.054 0.000 0.939 16 T HN 1.303 nan 8.240 nan 0.000 0.449 17 I N -1.170 119.396 120.570 -0.005 0.000 3.145 17 I HA 0.979 5.149 4.170 -0.000 0.000 0.313 17 I C -0.023 176.214 176.117 0.200 0.000 1.122 17 I CA -1.200 60.140 61.300 0.067 0.000 0.987 17 I CB 1.990 39.972 38.000 -0.030 0.000 1.236 17 I HN 1.093 nan 8.210 nan 0.000 0.453 18 G N 0.787 109.840 108.800 0.422 0.000 2.339 18 G HA2 0.036 3.996 3.960 -0.000 0.000 0.381 18 G HA3 0.036 3.996 3.960 -0.000 0.000 0.381 18 G C -1.218 173.602 174.900 -0.133 0.000 1.400 18 G CA -0.782 44.386 45.100 0.112 0.000 1.002 18 G HN 1.125 nan 8.290 nan 0.000 0.633 19 H N -0.769 118.046 119.070 -0.425 0.000 3.025 19 H HA 0.175 4.731 4.556 -0.000 0.000 0.365 19 H C 0.852 175.862 175.328 -0.531 0.000 1.204 19 H CA 1.192 56.856 56.048 -0.639 0.000 1.406 19 H CB 1.181 30.403 29.762 -0.900 0.000 1.355 19 H HN 0.655 nan 8.280 nan 0.000 0.610 20 V N 3.044 122.474 119.914 -0.806 0.000 2.599 20 V HA -0.103 4.017 4.120 -0.000 0.000 0.300 20 V C 0.474 176.478 176.094 -0.150 0.000 1.034 20 V CA 1.178 63.225 62.300 -0.422 0.000 1.115 20 V CB 0.082 31.616 31.823 -0.483 0.000 0.934 20 V HN 1.142 nan 8.190 nan 0.000 0.485 21 D N 2.896 123.282 120.400 -0.023 0.000 3.076 21 D HA -0.222 4.418 4.640 -0.000 0.000 0.218 21 D C 0.850 177.284 176.300 0.224 0.000 1.156 21 D CA 1.694 55.752 54.000 0.097 0.000 0.921 21 D CB -1.468 39.390 40.800 0.097 0.000 1.113 21 D HN 0.963 nan 8.370 nan 0.000 0.418 22 H N -1.073 118.039 119.070 0.071 0.000 2.563 22 H HA 0.251 4.807 4.556 -0.000 0.000 0.272 22 H C 1.867 177.247 175.328 0.087 0.000 1.005 22 H CA 0.448 56.543 56.048 0.079 0.000 1.171 22 H CB 0.384 30.198 29.762 0.087 0.000 1.351 22 H HN 0.348 nan 8.280 nan 0.000 0.602 23 G N 0.888 109.807 108.800 0.199 0.000 2.148 23 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.157 23 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.157 23 G C 0.944 175.911 174.900 0.112 0.000 1.012 23 G CA 0.077 45.267 45.100 0.150 0.000 0.677 23 G HN 0.291 nan 8.290 nan 0.000 0.506 24 K N -0.107 120.354 120.400 0.101 0.000 2.044 24 K HA -0.114 4.206 4.320 -0.000 0.000 0.210 24 K C 2.588 179.201 176.600 0.022 0.000 1.049 24 K CA 2.039 58.365 56.287 0.066 0.000 0.927 24 K CB -0.355 32.182 32.500 0.060 0.000 0.713 24 K HN 0.382 nan 8.250 nan 0.000 0.443 25 T N 0.808 115.353 114.554 -0.016 0.000 2.643 25 T HA -0.145 4.205 4.350 -0.000 0.000 0.264 25 T C 2.052 176.694 174.700 -0.097 0.000 1.045 25 T CA 1.973 63.993 62.100 -0.134 0.000 1.155 25 T CB -0.625 68.016 68.868 -0.379 0.000 0.863 25 T HN 0.264 nan 8.240 nan 0.000 0.420 26 T N 2.513 117.097 114.554 0.050 0.000 2.653 26 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 26 T C 1.865 176.550 174.700 -0.026 0.000 1.035 26 T CA 1.245 63.412 62.100 0.112 0.000 1.154 26 T CB -0.599 68.347 68.868 0.131 0.000 0.862 26 T HN 0.108 nan 8.240 nan 0.000 0.441 27 L N 0.842 122.022 121.223 -0.072 0.000 2.191 27 L HA -0.038 4.302 4.340 -0.000 0.000 0.212 27 L C 2.367 179.105 176.870 -0.220 0.000 1.103 27 L CA 1.662 56.381 54.840 -0.203 0.000 0.769 27 L CB -1.013 40.889 42.059 -0.262 0.000 0.908 27 L HN 0.199 nan 8.230 nan 0.000 0.438 28 T N -0.535 113.931 114.554 -0.146 0.000 2.770 28 T HA -0.053 4.297 4.350 -0.000 0.000 0.263 28 T C 1.923 176.497 174.700 -0.211 0.000 1.039 28 T CA 1.140 63.106 62.100 -0.223 0.000 1.142 28 T CB -0.365 68.436 68.868 -0.112 0.000 0.868 28 T HN 0.503 nan 8.240 nan 0.000 0.435 29 A N 1.776 124.537 122.820 -0.098 0.000 1.865 29 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 29 A C 2.672 180.270 177.584 0.024 0.000 1.191 29 A CA 2.037 54.084 52.037 0.017 0.000 0.623 29 A CB -1.318 17.742 19.000 0.100 0.000 0.826 29 A HN 0.497 nan 8.150 nan 0.000 0.444 30 A N -0.458 122.309 122.820 -0.089 0.000 1.917 30 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 30 A C 2.205 179.647 177.584 -0.236 0.000 1.182 30 A CA 1.741 53.682 52.037 -0.161 0.000 0.633 30 A CB -0.691 18.183 19.000 -0.210 0.000 0.819 30 A HN 0.494 nan 8.150 nan 0.000 0.448 31 L N -0.280 120.724 121.223 -0.364 0.000 1.994 31 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 31 L C 3.137 179.664 176.870 -0.572 0.000 1.071 31 L CA 2.073 56.561 54.840 -0.587 0.000 0.745 31 L CB -1.107 40.448 42.059 -0.840 0.000 0.892 31 L HN 0.680 nan 8.230 nan 0.000 0.431 32 T N -2.555 111.745 114.554 -0.422 0.000 2.635 32 T HA -0.313 4.037 4.350 -0.000 0.000 0.267 32 T C 1.772 176.347 174.700 -0.208 0.000 1.040 32 T CA 1.761 63.696 62.100 -0.276 0.000 1.156 32 T CB -0.962 67.799 68.868 -0.178 0.000 0.863 32 T HN 0.214 nan 8.240 nan 0.000 0.430 33 Y N 1.569 121.755 120.300 -0.189 0.000 2.097 33 Y HA -0.091 4.459 4.550 -0.000 0.000 0.282 33 Y C 3.035 178.842 175.900 -0.156 0.000 1.152 33 Y CA 1.301 59.322 58.100 -0.133 0.000 1.136 33 Y CB -1.021 37.359 38.460 -0.132 0.000 0.975 33 Y HN 0.043 nan 8.280 nan 0.000 0.498 34 V N -0.083 119.779 119.914 -0.086 0.000 2.282 34 V HA -0.413 3.707 4.120 -0.000 0.000 0.249 34 V C 2.479 178.410 176.094 -0.272 0.000 1.057 34 V CA 2.023 64.172 62.300 -0.251 0.000 1.032 34 V CB -1.455 30.020 31.823 -0.581 0.000 0.645 34 V HN 0.518 nan 8.190 nan 0.000 0.447 35 A N -0.381 122.232 122.820 -0.345 0.000 1.930 35 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 35 A C 2.441 180.038 177.584 0.021 0.000 1.175 35 A CA 1.968 53.896 52.037 -0.181 0.000 0.627 35 A CB -0.786 18.103 19.000 -0.186 0.000 0.815 35 A HN 0.604 nan 8.150 nan 0.000 0.443 36 A N 0.202 123.010 122.820 -0.020 0.000 1.892 36 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 36 A C 2.523 180.147 177.584 0.068 0.000 1.188 36 A CA 2.501 54.544 52.037 0.010 0.000 0.631 36 A CB -1.194 17.770 19.000 -0.061 0.000 0.822 36 A HN 1.202 nan 8.150 nan 0.000 0.447 37 A N -0.612 122.268 122.820 0.101 0.000 1.978 37 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 37 A C 1.821 179.505 177.584 0.166 0.000 1.170 37 A CA 1.687 53.807 52.037 0.138 0.000 0.636 37 A CB -0.375 18.726 19.000 0.168 0.000 0.810 37 A HN 0.671 nan 8.150 nan 0.000 0.448 38 E N -0.541 119.799 120.200 0.233 0.000 2.489 38 E HA 0.070 4.420 4.350 -0.000 0.000 0.204 38 E C -0.673 176.024 176.600 0.161 0.000 1.006 38 E CA -0.043 56.488 56.400 0.218 0.000 0.936 38 E CB 0.156 30.043 29.700 0.313 0.000 1.002 38 E HN 0.677 nan 8.360 nan 0.000 0.488 39 N N 2.085 120.871 118.700 0.143 0.000 2.581 39 N HA 0.110 4.850 4.740 -0.000 0.000 0.279 39 N C -2.439 173.117 175.510 0.076 0.000 1.124 39 N CA -1.213 51.902 53.050 0.107 0.000 0.833 39 N CB 2.123 40.688 38.487 0.130 0.000 1.338 39 N HN -0.199 nan 8.380 nan 0.000 0.533 40 P HA -0.283 nan 4.420 nan 0.000 0.211 40 P C 0.550 177.865 177.300 0.024 0.000 1.038 40 P CA 1.808 64.930 63.100 0.036 0.000 0.988 40 P CB -0.219 31.497 31.700 0.026 0.000 0.758 41 N N -0.008 118.703 118.700 0.020 0.000 2.626 41 N HA 0.016 4.756 4.740 -0.000 0.000 0.226 41 N C -0.490 175.034 175.510 0.023 0.000 1.376 41 N CA 0.044 53.101 53.050 0.011 0.000 0.894 41 N CB -1.172 37.315 38.487 -0.000 0.000 1.218 41 N HN 0.064 nan 8.380 nan 0.000 0.492 42 V N 0.566 120.494 119.914 0.024 0.000 2.370 42 V HA 0.142 4.262 4.120 -0.000 0.000 0.283 42 V C 0.154 176.236 176.094 -0.020 0.000 1.023 42 V CA -0.965 61.355 62.300 0.032 0.000 0.857 42 V CB 1.423 33.279 31.823 0.054 0.000 0.985 42 V HN 0.361 nan 8.190 nan 0.000 0.443 43 E N 4.785 124.968 120.200 -0.028 0.000 2.194 43 E HA 0.344 4.694 4.350 -0.000 0.000 0.284 43 E C -0.164 176.355 176.600 -0.135 0.000 1.035 43 E CA -0.468 55.892 56.400 -0.067 0.000 0.836 43 E CB 1.728 31.405 29.700 -0.037 0.000 1.070 43 E HN 0.633 nan 8.360 nan 0.000 0.401 44 V N 3.232 122.992 119.914 -0.256 0.000 2.924 44 V HA 0.335 4.455 4.120 -0.000 0.000 0.305 44 V C -0.690 175.186 176.094 -0.363 0.000 1.073 44 V CA -0.203 61.796 62.300 -0.502 0.000 1.098 44 V CB 1.099 32.210 31.823 -1.188 0.000 1.000 44 V HN 0.584 nan 8.190 nan 0.000 0.484 45 K N 3.120 123.337 120.400 -0.306 0.000 2.482 45 K HA 0.505 4.825 4.320 -0.000 0.000 0.251 45 K C -1.145 175.549 176.600 0.158 0.000 0.936 45 K CA -0.518 55.740 56.287 -0.048 0.000 0.791 45 K CB 2.045 34.535 32.500 -0.017 0.000 1.213 45 K HN 0.861 nan 8.250 nan 0.000 0.428 46 D N 0.437 120.966 120.400 0.215 0.000 2.387 46 D HA 0.130 4.770 4.640 -0.000 0.000 0.255 46 D C 1.103 177.530 176.300 0.211 0.000 1.081 46 D CA -0.359 53.826 54.000 0.309 0.000 0.994 46 D CB 0.956 41.938 40.800 0.304 0.000 1.127 46 D HN 0.415 nan 8.370 nan 0.000 0.513 47 Y N 1.216 121.587 120.300 0.118 0.000 2.040 47 Y HA -0.249 4.301 4.550 -0.000 0.000 0.275 47 Y C 2.296 178.235 175.900 0.064 0.000 1.171 47 Y CA 2.492 60.637 58.100 0.075 0.000 1.123 47 Y CB -0.447 38.050 38.460 0.063 0.000 0.963 47 Y HN 0.578 nan 8.280 nan 0.000 0.493 48 G N -1.175 107.779 108.800 0.258 0.000 2.501 48 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 48 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 48 G C 0.749 175.706 174.900 0.095 0.000 1.114 48 G CA 1.199 46.393 45.100 0.157 0.000 0.757 48 G HN 0.406 nan 8.290 nan 0.000 0.559 49 D N -0.465 119.985 120.400 0.083 0.000 2.342 49 D HA 0.213 4.853 4.640 -0.000 0.000 0.221 49 D C 1.818 178.141 176.300 0.039 0.000 1.101 49 D CA 0.083 54.117 54.000 0.057 0.000 0.837 49 D CB 0.415 41.247 40.800 0.053 0.000 0.938 49 D HN 0.477 nan 8.370 nan 0.000 0.508 50 I N -1.044 119.533 120.570 0.012 0.000 4.193 50 I HA 0.066 4.236 4.170 -0.000 0.000 0.287 50 I C 0.205 176.306 176.117 -0.027 0.000 1.175 50 I CA -0.050 61.239 61.300 -0.018 0.000 1.320 50 I CB 0.640 38.590 38.000 -0.084 0.000 1.523 50 I HN -0.302 nan 8.210 nan 0.000 0.450 51 D N 2.936 123.298 120.400 -0.063 0.000 3.134 51 D HA 0.075 4.715 4.640 -0.000 0.000 0.248 51 D C 1.141 177.469 176.300 0.047 0.000 1.273 51 D CA 0.101 54.088 54.000 -0.022 0.000 0.904 51 D CB 0.223 40.989 40.800 -0.056 0.000 1.089 51 D HN 0.407 nan 8.370 nan 0.000 0.478 52 K N -0.908 119.521 120.400 0.050 0.000 2.574 52 K HA 0.127 4.447 4.320 -0.000 0.000 0.193 52 K C 1.075 177.712 176.600 0.062 0.000 1.035 52 K CA 0.032 56.355 56.287 0.060 0.000 0.982 52 K CB 0.286 32.820 32.500 0.056 0.000 0.795 52 K HN 0.039 nan 8.250 nan 0.000 0.491 53 A N 2.418 125.277 122.820 0.066 0.000 2.398 53 A HA 0.236 4.556 4.320 -0.000 0.000 0.264 53 A C -1.517 176.104 177.584 0.062 0.000 1.564 53 A CA -0.763 51.314 52.037 0.066 0.000 0.828 53 A CB -0.153 18.892 19.000 0.076 0.000 1.444 53 A HN 0.208 nan 8.150 nan 0.000 0.565 54 P HA 0.193 nan 4.420 nan 0.000 0.328 54 P C 0.802 178.134 177.300 0.054 0.000 1.148 54 P CA 0.510 63.641 63.100 0.052 0.000 1.138 54 P CB 0.606 32.332 31.700 0.043 0.000 1.381 55 E N 0.518 120.754 120.200 0.060 0.000 2.371 55 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 55 E C 1.355 177.997 176.600 0.070 0.000 1.012 55 E CA 0.527 56.965 56.400 0.064 0.000 0.860 55 E CB 0.149 29.897 29.700 0.079 0.000 0.811 55 E HN 0.163 nan 8.360 nan 0.000 0.502 56 E N 0.502 120.747 120.200 0.075 0.000 2.004 56 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 56 E C 2.106 178.751 176.600 0.074 0.000 0.985 56 E CA 0.753 57.196 56.400 0.073 0.000 0.832 56 E CB 0.026 29.770 29.700 0.074 0.000 0.787 56 E HN 0.112 nan 8.360 nan 0.000 0.466 57 R N 0.734 121.281 120.500 0.079 0.000 2.174 57 R HA -0.232 4.108 4.340 -0.000 0.000 0.253 57 R C 2.179 178.516 176.300 0.062 0.000 1.165 57 R CA 1.141 57.289 56.100 0.081 0.000 0.984 57 R CB -0.481 29.861 30.300 0.071 0.000 0.873 57 R HN 0.162 nan 8.270 nan 0.000 0.456 58 A N 1.788 124.639 122.820 0.052 0.000 1.830 58 A HA -0.213 4.107 4.320 -0.000 0.000 0.214 58 A C 1.888 179.495 177.584 0.039 0.000 1.218 58 A CA 1.655 53.717 52.037 0.041 0.000 0.628 58 A CB -0.575 18.449 19.000 0.040 0.000 0.860 58 A HN 0.319 nan 8.150 nan 0.000 0.454 59 R N -0.029 120.493 120.500 0.037 0.000 2.357 59 R HA 0.235 4.575 4.340 -0.000 0.000 0.202 59 R C 1.045 177.367 176.300 0.037 0.000 1.047 59 R CA 0.476 56.594 56.100 0.030 0.000 1.034 59 R CB -0.799 29.510 30.300 0.015 0.000 0.875 59 R HN 0.896 nan 8.270 nan 0.000 0.473 60 G N 2.457 111.292 108.800 0.057 0.000 2.372 60 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.297 60 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.297 60 G C 0.006 174.961 174.900 0.091 0.000 1.005 60 G CA 0.853 46.007 45.100 0.091 0.000 1.173 60 G HN 0.586 nan 8.290 nan 0.000 0.511 61 I N -3.876 116.730 120.570 0.060 0.000 2.842 61 I HA 0.603 4.773 4.170 -0.000 0.000 0.297 61 I C -0.093 176.016 176.117 -0.014 0.000 1.380 61 I CA -1.211 60.097 61.300 0.014 0.000 1.018 61 I CB 1.700 39.672 38.000 -0.045 0.000 1.311 61 I HN -0.050 nan 8.210 nan 0.000 0.439 62 T N 5.578 120.116 114.554 -0.027 0.000 2.799 62 T HA 0.320 4.670 4.350 -0.000 0.000 0.296 62 T C 1.053 175.749 174.700 -0.006 0.000 0.947 62 T CA 0.171 62.263 62.100 -0.014 0.000 1.141 62 T CB 0.563 69.421 68.868 -0.017 0.000 0.891 62 T HN 0.639 nan 8.240 nan 0.000 0.533 63 I N 1.729 122.359 120.570 0.101 0.000 3.445 63 I HA 0.369 4.539 4.170 -0.000 0.000 0.288 63 I C 0.326 176.615 176.117 0.287 0.000 1.198 63 I CA -0.140 61.370 61.300 0.349 0.000 1.417 63 I CB 0.392 38.685 38.000 0.489 0.000 1.205 63 I HN 0.334 nan 8.210 nan 0.000 0.448 64 N N 1.647 120.442 118.700 0.159 0.000 2.430 64 N HA 0.382 5.122 4.740 -0.000 0.000 0.298 64 N C -0.196 175.376 175.510 0.102 0.000 1.130 64 N CA -0.386 52.737 53.050 0.121 0.000 0.894 64 N CB 1.435 39.989 38.487 0.111 0.000 1.209 64 N HN 0.274 nan 8.380 nan 0.000 0.503 65 T N -1.169 113.444 114.554 0.098 0.000 2.698 65 T HA 0.589 4.939 4.350 -0.000 0.000 0.295 65 T C -0.064 174.703 174.700 0.112 0.000 1.007 65 T CA -0.671 61.469 62.100 0.068 0.000 0.980 65 T CB 0.720 69.604 68.868 0.027 0.000 1.036 65 T HN 0.569 nan 8.240 nan 0.000 0.526 66 A N 0.435 123.296 122.820 0.068 0.000 2.488 66 A HA 0.535 4.855 4.320 -0.000 0.000 0.295 66 A C -0.850 176.787 177.584 0.089 0.000 1.045 66 A CA -0.849 51.274 52.037 0.144 0.000 0.703 66 A CB 0.984 20.041 19.000 0.094 0.000 1.271 66 A HN 0.967 nan 8.150 nan 0.000 0.400 67 H N 2.188 121.342 119.070 0.141 0.000 2.641 67 H HA 0.443 4.999 4.556 -0.000 0.000 0.295 67 H C 0.203 175.678 175.328 0.245 0.000 1.070 67 H CA -0.124 56.043 56.048 0.198 0.000 1.257 67 H CB 1.309 31.177 29.762 0.176 0.000 1.393 67 H HN 0.691 nan 8.280 nan 0.000 0.464 68 V N 1.025 121.095 119.914 0.260 0.000 3.193 68 V HA 0.553 4.673 4.120 -0.000 0.000 0.320 68 V C -0.009 176.052 176.094 -0.054 0.000 1.112 68 V CA -0.829 61.541 62.300 0.117 0.000 1.026 68 V CB 2.550 34.409 31.823 0.061 0.000 1.128 68 V HN 0.725 nan 8.190 nan 0.000 0.452 69 E N 0.386 120.457 120.200 -0.216 0.000 2.369 69 E HA 0.723 5.073 4.350 -0.000 0.000 0.270 69 E C -1.989 174.539 176.600 -0.121 0.000 0.909 69 E CA -0.728 55.431 56.400 -0.402 0.000 0.775 69 E CB 2.581 31.889 29.700 -0.655 0.000 1.270 69 E HN 0.998 nan 8.360 nan 0.000 0.445 70 Y N -0.397 119.874 120.300 -0.048 0.000 2.765 70 Y HA 0.394 4.944 4.550 -0.000 0.000 0.350 70 Y C -1.769 174.191 175.900 0.101 0.000 1.196 70 Y CA -1.090 57.018 58.100 0.014 0.000 1.119 70 Y CB 0.449 38.886 38.460 -0.037 0.000 1.368 70 Y HN 0.581 nan 8.280 nan 0.000 0.463 71 E N 0.333 120.796 120.200 0.437 0.000 2.449 71 E HA 0.725 5.075 4.350 -0.000 0.000 0.278 71 E C -1.471 175.335 176.600 0.344 0.000 0.992 71 E CA -0.871 55.741 56.400 0.353 0.000 0.807 71 E CB 2.858 32.696 29.700 0.230 0.000 1.350 71 E HN 0.974 nan 8.360 nan 0.000 0.462 72 T N -2.998 111.742 114.554 0.311 0.000 2.807 72 T HA 0.649 4.999 4.350 -0.000 0.000 0.277 72 T C 1.136 175.962 174.700 0.210 0.000 1.006 72 T CA -0.213 62.074 62.100 0.311 0.000 1.006 72 T CB 1.201 70.301 68.868 0.386 0.000 1.274 72 T HN 0.606 nan 8.240 nan 0.000 0.569 73 A N 0.889 123.825 122.820 0.194 0.000 1.883 73 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 73 A C 2.171 179.812 177.584 0.096 0.000 1.186 73 A CA 1.777 53.887 52.037 0.121 0.000 0.624 73 A CB -1.008 18.048 19.000 0.094 0.000 0.822 73 A HN 0.895 nan 8.150 nan 0.000 0.444 74 K N -1.267 119.199 120.400 0.110 0.000 2.103 74 K HA 0.051 4.371 4.320 -0.000 0.000 0.204 74 K C 0.741 177.363 176.600 0.038 0.000 1.052 74 K CA 0.805 57.138 56.287 0.077 0.000 0.945 74 K CB 0.026 32.581 32.500 0.092 0.000 0.722 74 K HN 0.343 nan 8.250 nan 0.000 0.443 75 R N -0.690 119.817 120.500 0.011 0.000 2.752 75 R HA 0.226 4.566 4.340 -0.000 0.000 0.271 75 R C -1.323 174.845 176.300 -0.220 0.000 1.026 75 R CA -0.787 55.227 56.100 -0.144 0.000 0.901 75 R CB 1.663 31.712 30.300 -0.419 0.000 1.243 75 R HN 0.103 nan 8.270 nan 0.000 0.463 76 H N 1.596 120.467 119.070 -0.332 0.000 2.504 76 H HA 0.306 4.862 4.556 -0.000 0.000 0.322 76 H C -1.324 173.746 175.328 -0.430 0.000 1.055 76 H CA -0.267 55.659 56.048 -0.204 0.000 1.231 76 H CB 0.687 30.504 29.762 0.092 0.000 1.417 76 H HN 0.436 nan 8.280 nan 0.000 0.472 77 Y N 2.171 122.074 120.300 -0.662 0.000 2.352 77 Y HA 0.234 4.784 4.550 -0.000 0.000 0.339 77 Y C 0.186 175.645 175.900 -0.734 0.000 0.992 77 Y CA -0.702 56.970 58.100 -0.714 0.000 1.100 77 Y CB 2.065 40.107 38.460 -0.697 0.000 1.192 77 Y HN 0.471 nan 8.280 nan 0.000 0.458 78 S N 2.226 117.816 115.700 -0.183 0.000 2.451 78 S HA 0.341 4.811 4.470 -0.000 0.000 0.301 78 S C -1.270 173.335 174.600 0.008 0.000 1.116 78 S CA -0.720 57.555 58.200 0.125 0.000 1.093 78 S CB 0.473 63.961 63.200 0.481 0.000 1.017 78 S HN 0.712 nan 8.310 nan 0.000 0.482 79 H N 1.472 120.462 119.070 -0.133 0.000 2.658 79 H HA 0.602 5.158 4.556 -0.000 0.000 0.337 79 H C -1.414 173.856 175.328 -0.096 0.000 1.009 79 H CA -0.617 55.349 56.048 -0.137 0.000 1.231 79 H CB 0.789 30.443 29.762 -0.179 0.000 1.508 79 H HN 0.390 nan 8.280 nan 0.000 0.517 80 V N 5.203 124.985 119.914 -0.220 0.000 2.347 80 V HA 0.098 4.218 4.120 -0.000 0.000 0.280 80 V C -0.212 175.773 176.094 -0.182 0.000 1.021 80 V CA -0.620 61.516 62.300 -0.272 0.000 0.847 80 V CB 1.072 32.662 31.823 -0.388 0.000 0.990 80 V HN 0.829 nan 8.190 nan 0.000 0.444 81 D N 4.327 124.723 120.400 -0.006 0.000 2.280 81 D HA 0.371 5.011 4.640 -0.000 0.000 0.243 81 D C -0.175 176.107 176.300 -0.030 0.000 1.129 81 D CA 0.032 54.050 54.000 0.031 0.000 0.848 81 D CB 0.975 41.837 40.800 0.103 0.000 1.107 81 D HN 0.524 nan 8.370 nan 0.000 0.471 82 C N 4.780 124.052 119.300 -0.047 0.000 2.423 82 C HA 0.703 5.163 4.460 -0.000 0.000 0.378 82 C C -2.086 172.903 174.990 -0.000 0.000 1.244 82 C CA -1.344 57.649 59.018 -0.042 0.000 1.978 82 C CB 1.571 29.247 27.740 -0.107 0.000 2.252 82 C HN 0.607 nan 8.230 nan 0.000 0.526 83 P HA 0.281 nan 4.420 nan 0.000 0.288 83 P C -0.169 177.190 177.300 0.100 0.000 1.267 83 P CA 0.212 63.340 63.100 0.046 0.000 0.815 83 P CB 1.198 32.950 31.700 0.087 0.000 0.989 84 G N 0.634 109.462 108.800 0.046 0.000 3.044 84 G HA2 0.001 3.961 3.960 -0.000 0.000 0.223 84 G HA3 0.001 3.961 3.960 -0.000 0.000 0.223 84 G C 0.374 175.181 174.900 -0.155 0.000 1.123 84 G CA 0.169 45.267 45.100 -0.002 0.000 0.765 84 G HN 0.608 nan 8.290 nan 0.000 0.546 85 H N 0.298 119.249 119.070 -0.199 0.000 2.815 85 H HA 0.440 4.996 4.556 -0.000 0.000 0.350 85 H C 1.690 176.944 175.328 -0.124 0.000 1.080 85 H CA 0.293 56.191 56.048 -0.250 0.000 1.433 85 H CB 1.560 31.073 29.762 -0.415 0.000 1.432 85 H HN 0.022 nan 8.280 nan 0.000 0.592 86 A N 3.444 126.234 122.820 -0.050 0.000 1.877 86 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 86 A C 1.923 179.690 177.584 0.304 0.000 1.186 86 A CA 1.715 53.810 52.037 0.096 0.000 0.620 86 A CB -0.418 18.583 19.000 0.002 0.000 0.822 86 A HN 0.909 nan 8.150 nan 0.000 0.443 87 D N -1.177 119.569 120.400 0.577 0.000 2.271 87 D HA -0.152 4.488 4.640 -0.000 0.000 0.207 87 D C 0.402 177.007 176.300 0.508 0.000 0.983 87 D CA 1.162 55.435 54.000 0.455 0.000 0.878 87 D CB -0.287 40.766 40.800 0.422 0.000 0.920 87 D HN 0.637 nan 8.370 nan 0.000 0.479 88 Y N -0.189 120.157 120.300 0.077 0.000 2.681 88 Y HA 0.264 4.814 4.550 -0.000 0.000 0.267 88 Y C 1.803 177.732 175.900 0.048 0.000 1.166 88 Y CA -1.341 56.782 58.100 0.038 0.000 1.209 88 Y CB -0.396 38.069 38.460 0.009 0.000 1.161 88 Y HN -0.088 nan 8.280 nan 0.000 0.534 89 I N 0.216 120.903 120.570 0.194 0.000 2.315 89 I HA -0.358 3.811 4.170 -0.000 0.000 0.251 89 I C 2.419 178.566 176.117 0.051 0.000 1.125 89 I CA 1.445 62.807 61.300 0.105 0.000 1.392 89 I CB -0.344 37.692 38.000 0.060 0.000 1.065 89 I HN 0.275 nan 8.210 nan 0.000 0.424 90 K N 1.270 121.723 120.400 0.089 0.000 2.020 90 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 90 K C 1.770 178.430 176.600 0.100 0.000 1.050 90 K CA 2.181 58.554 56.287 0.143 0.000 0.929 90 K CB -0.038 32.542 32.500 0.134 0.000 0.714 90 K HN 0.388 nan 8.250 nan 0.000 0.443 91 N N 1.007 119.755 118.700 0.079 0.000 2.120 91 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 91 N C 1.714 177.240 175.510 0.026 0.000 1.024 91 N CA 1.251 54.338 53.050 0.061 0.000 0.852 91 N CB -0.579 37.953 38.487 0.075 0.000 1.003 91 N HN 0.266 nan 8.380 nan 0.000 0.424 92 M N 1.338 120.939 119.600 0.002 0.000 2.065 92 M HA -0.087 4.393 4.480 -0.000 0.000 0.259 92 M C 1.786 178.018 176.300 -0.113 0.000 1.069 92 M CA 1.452 56.689 55.300 -0.106 0.000 1.110 92 M CB -0.642 31.843 32.600 -0.192 0.000 1.328 92 M HN 0.062 nan 8.290 nan 0.000 0.405 93 I N 0.290 120.818 120.570 -0.070 0.000 2.264 93 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 93 I C 2.094 178.219 176.117 0.014 0.000 1.111 93 I CA 1.840 63.117 61.300 -0.038 0.000 1.382 93 I CB -0.823 37.178 38.000 0.001 0.000 1.060 93 I HN 0.327 nan 8.210 nan 0.000 0.418 94 T N 0.174 114.751 114.554 0.039 0.000 2.951 94 T HA -0.044 4.306 4.350 -0.000 0.000 0.268 94 T C 1.931 176.646 174.700 0.025 0.000 1.073 94 T CA 1.154 63.284 62.100 0.051 0.000 1.134 94 T CB -0.560 68.344 68.868 0.060 0.000 0.884 94 T HN 0.585 nan 8.240 nan 0.000 0.479 95 G N 1.469 110.261 108.800 -0.013 0.000 2.434 95 G HA2 0.006 3.966 3.960 -0.000 0.000 0.214 95 G HA3 0.006 3.966 3.960 -0.000 0.000 0.214 95 G C 1.891 176.754 174.900 -0.063 0.000 1.202 95 G CA 0.730 45.798 45.100 -0.054 0.000 0.788 95 G HN 0.534 nan 8.290 nan 0.000 0.539 96 A N 1.375 124.146 122.820 -0.081 0.000 1.927 96 A HA 0.103 4.423 4.320 -0.000 0.000 0.220 96 A C 2.735 180.308 177.584 -0.019 0.000 1.185 96 A CA 2.482 54.475 52.037 -0.072 0.000 0.639 96 A CB -0.925 18.015 19.000 -0.100 0.000 0.820 96 A HN 1.043 nan 8.150 nan 0.000 0.451 97 A N -1.013 121.810 122.820 0.005 0.000 2.234 97 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 97 A C 1.867 179.473 177.584 0.037 0.000 1.167 97 A CA 1.542 53.600 52.037 0.034 0.000 0.698 97 A CB -0.449 18.583 19.000 0.055 0.000 0.779 97 A HN 0.758 nan 8.150 nan 0.000 0.475 98 Q N -1.050 118.765 119.800 0.025 0.000 2.317 98 Q HA 0.274 4.614 4.340 -0.000 0.000 0.220 98 Q C 0.077 176.095 176.000 0.031 0.000 0.873 98 Q CA -0.206 55.622 55.803 0.041 0.000 0.936 98 Q CB 0.166 28.943 28.738 0.066 0.000 1.105 98 Q HN 0.683 nan 8.270 nan 0.000 0.520 99 M N 1.167 120.772 119.600 0.008 0.000 2.233 99 M HA 0.109 4.589 4.480 -0.000 0.000 0.350 99 M C -0.028 176.300 176.300 0.046 0.000 1.176 99 M CA 0.271 55.573 55.300 0.003 0.000 1.150 99 M CB 0.553 33.136 32.600 -0.030 0.000 1.530 99 M HN -0.100 nan 8.290 nan 0.000 0.459 100 D N 1.239 121.672 120.400 0.055 0.000 2.379 100 D HA 0.283 4.923 4.640 -0.000 0.000 0.208 100 D C 0.464 176.851 176.300 0.144 0.000 1.065 100 D CA 0.448 54.504 54.000 0.094 0.000 0.848 100 D CB 1.003 41.839 40.800 0.060 0.000 0.949 100 D HN 0.866 nan 8.370 nan 0.000 0.509 101 G N -0.091 108.772 108.800 0.105 0.000 2.633 101 G HA2 0.547 4.507 3.960 -0.000 0.000 0.299 101 G HA3 0.547 4.507 3.960 -0.000 0.000 0.299 101 G C -1.655 173.273 174.900 0.047 0.000 1.501 101 G CA -0.220 44.965 45.100 0.142 0.000 0.887 101 G HN 0.127 nan 8.290 nan 0.000 0.561 102 A N 1.078 123.924 122.820 0.043 0.000 2.386 102 A HA 0.910 5.230 4.320 -0.000 0.000 0.308 102 A C -0.619 176.956 177.584 -0.014 0.000 1.128 102 A CA -0.790 51.227 52.037 -0.032 0.000 0.789 102 A CB 1.278 20.241 19.000 -0.061 0.000 1.325 102 A HN 0.790 nan 8.150 nan 0.000 0.437 103 I N 1.521 122.069 120.570 -0.036 0.000 2.362 103 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 103 I C -1.013 175.116 176.117 0.019 0.000 0.994 103 I CA -0.553 60.751 61.300 0.006 0.000 1.158 103 I CB 1.525 39.525 38.000 0.001 0.000 1.315 103 I HN 0.552 nan 8.210 nan 0.000 0.451 104 L N 8.684 129.928 121.223 0.035 0.000 2.272 104 L HA 0.491 4.831 4.340 -0.000 0.000 0.289 104 L C -0.619 176.319 176.870 0.114 0.000 1.032 104 L CA -0.198 54.672 54.840 0.050 0.000 0.810 104 L CB 1.413 43.473 42.059 0.001 0.000 1.205 104 L HN 0.295 nan 8.230 nan 0.000 0.422 105 V N 5.924 125.928 119.914 0.151 0.000 2.439 105 V HA 0.581 4.700 4.120 -0.000 0.000 0.282 105 V C -0.328 175.903 176.094 0.228 0.000 1.039 105 V CA -0.536 61.896 62.300 0.220 0.000 0.913 105 V CB 1.545 33.505 31.823 0.228 0.000 0.983 105 V HN 0.563 nan 8.190 nan 0.000 0.460 106 V N 3.266 123.284 119.914 0.174 0.000 2.623 106 V HA 0.379 4.499 4.120 -0.000 0.000 0.304 106 V C 0.084 176.137 176.094 -0.068 0.000 1.054 106 V CA -0.542 61.844 62.300 0.143 0.000 0.882 106 V CB 2.061 33.923 31.823 0.065 0.000 1.002 106 V HN 0.876 nan 8.190 nan 0.000 0.424 107 S N 3.690 119.158 115.700 -0.387 0.000 2.455 107 S HA 0.401 4.871 4.470 -0.000 0.000 0.278 107 S C 1.429 175.854 174.600 -0.292 0.000 1.216 107 S CA 0.141 58.093 58.200 -0.414 0.000 1.055 107 S CB 1.192 63.950 63.200 -0.737 0.000 0.939 107 S HN 1.180 nan 8.310 nan 0.000 0.494 108 A N 4.838 127.551 122.820 -0.178 0.000 2.076 108 A HA 0.115 4.435 4.320 -0.000 0.000 0.220 108 A C 2.207 179.720 177.584 -0.118 0.000 1.160 108 A CA 1.623 53.582 52.037 -0.131 0.000 0.653 108 A CB -0.891 18.047 19.000 -0.104 0.000 0.801 108 A HN 1.220 nan 8.150 nan 0.000 0.455 109 A N -0.884 121.855 122.820 -0.134 0.000 2.021 109 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 109 A C 1.647 179.163 177.584 -0.113 0.000 1.163 109 A CA 1.279 53.255 52.037 -0.102 0.000 0.676 109 A CB -0.065 18.883 19.000 -0.086 0.000 0.818 109 A HN 0.473 nan 8.150 nan 0.000 0.453 110 D N -0.974 119.317 120.400 -0.181 0.000 2.380 110 D HA 0.300 4.940 4.640 -0.000 0.000 0.212 110 D C 1.180 177.408 176.300 -0.120 0.000 1.021 110 D CA 1.133 55.041 54.000 -0.153 0.000 0.884 110 D CB 0.322 41.000 40.800 -0.203 0.000 1.001 110 D HN 0.524 nan 8.370 nan 0.000 0.506 111 G N 2.170 110.886 108.800 -0.140 0.000 2.829 111 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.628 111 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.628 111 G C -2.749 172.127 174.900 -0.040 0.000 1.412 111 G CA -1.009 44.042 45.100 -0.081 0.000 0.864 111 G HN -0.074 nan 8.290 nan 0.000 0.544 112 P HA 0.389 nan 4.420 nan 0.000 0.267 112 P C 0.100 177.359 177.300 -0.068 0.000 1.200 112 P CA 0.235 63.337 63.100 0.002 0.000 0.772 112 P CB 0.565 32.266 31.700 0.000 0.000 0.855 113 M N 2.625 122.132 119.600 -0.156 0.000 2.846 113 M HA 0.337 4.817 4.480 -0.000 0.000 0.282 113 M C -1.819 174.341 176.300 -0.233 0.000 1.266 113 M CA -2.511 52.535 55.300 -0.423 0.000 0.766 113 M CB 0.364 32.154 32.600 -1.350 0.000 1.739 113 M HN -0.026 nan 8.290 nan 0.000 0.442 114 P HA -0.137 nan 4.420 nan 0.000 0.213 114 P C 1.063 178.386 177.300 0.038 0.000 1.170 114 P CA 1.829 64.944 63.100 0.025 0.000 0.902 114 P CB 0.139 31.901 31.700 0.104 0.000 0.789 115 Q N -1.340 118.576 119.800 0.194 0.000 2.291 115 Q HA -0.091 4.249 4.340 -0.000 0.000 0.206 115 Q C 2.031 177.819 176.000 -0.354 0.000 0.976 115 Q CA 1.664 57.312 55.803 -0.258 0.000 0.875 115 Q CB -1.507 26.867 28.738 -0.606 0.000 0.927 115 Q HN 0.280 nan 8.270 nan 0.000 0.450 116 T N -0.096 114.389 114.554 -0.116 0.000 2.708 116 T HA -0.190 4.159 4.350 -0.000 0.000 0.266 116 T C 1.691 176.363 174.700 -0.047 0.000 1.037 116 T CA 1.479 63.537 62.100 -0.071 0.000 1.146 116 T CB -0.152 68.708 68.868 -0.014 0.000 0.865 116 T HN 0.305 nan 8.240 nan 0.000 0.435 117 R N 0.907 121.388 120.500 -0.033 0.000 2.066 117 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 117 R C 2.456 178.684 176.300 -0.121 0.000 1.131 117 R CA 1.566 57.653 56.100 -0.022 0.000 0.955 117 R CB -0.197 30.125 30.300 0.037 0.000 0.851 117 R HN 0.460 nan 8.270 nan 0.000 0.432 118 E N -0.682 119.458 120.200 -0.101 0.000 2.085 118 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 118 E C 1.871 178.478 176.600 0.012 0.000 0.994 118 E CA 1.447 57.797 56.400 -0.084 0.000 0.801 118 E CB -0.002 29.669 29.700 -0.049 0.000 0.743 118 E HN 0.446 nan 8.360 nan 0.000 0.453 119 H N 0.396 119.403 119.070 -0.105 0.000 2.319 119 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 119 H C 2.147 177.409 175.328 -0.111 0.000 1.092 119 H CA 1.419 57.408 56.048 -0.097 0.000 1.302 119 H CB -0.407 29.308 29.762 -0.077 0.000 1.373 119 H HN 0.241 nan 8.280 nan 0.000 0.497 120 I N -0.340 120.238 120.570 0.014 0.000 2.163 120 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 120 I C 2.427 178.541 176.117 -0.005 0.000 1.085 120 I CA 0.971 62.234 61.300 -0.062 0.000 1.347 120 I CB -0.282 37.700 38.000 -0.030 0.000 1.044 120 I HN 0.148 nan 8.210 nan 0.000 0.408 121 L N 0.956 122.069 121.223 -0.184 0.000 1.970 121 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 121 L C 2.379 179.200 176.870 -0.082 0.000 1.071 121 L CA 1.880 56.565 54.840 -0.259 0.000 0.751 121 L CB -0.688 41.057 42.059 -0.522 0.000 0.889 121 L HN 0.118 nan 8.230 nan 0.000 0.432 122 L N -0.485 120.687 121.223 -0.085 0.000 2.013 122 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 122 L C 2.715 179.568 176.870 -0.028 0.000 1.073 122 L CA 1.496 56.293 54.840 -0.073 0.000 0.753 122 L CB -1.129 40.879 42.059 -0.084 0.000 0.890 122 L HN 0.466 nan 8.230 nan 0.000 0.432 123 A N 0.239 123.053 122.820 -0.010 0.000 1.903 123 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 123 A C 2.441 180.097 177.584 0.121 0.000 1.191 123 A CA 2.402 54.455 52.037 0.026 0.000 0.638 123 A CB -0.736 18.264 19.000 -0.000 0.000 0.823 123 A HN 0.459 nan 8.150 nan 0.000 0.451 124 R N -1.342 119.281 120.500 0.205 0.000 2.092 124 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 124 R C 1.922 178.254 176.300 0.053 0.000 1.119 124 R CA 1.462 57.683 56.100 0.201 0.000 0.970 124 R CB -0.246 30.185 30.300 0.219 0.000 0.864 124 R HN 0.434 nan 8.270 nan 0.000 0.440 125 Q N 0.115 119.924 119.800 0.014 0.000 2.364 125 Q HA -0.034 4.306 4.340 -0.000 0.000 0.207 125 Q C 1.697 177.709 176.000 0.020 0.000 0.970 125 Q CA 0.713 56.504 55.803 -0.020 0.000 0.888 125 Q CB 0.191 28.895 28.738 -0.058 0.000 0.951 125 Q HN 0.216 nan 8.270 nan 0.000 0.469 126 V N -0.895 119.040 119.914 0.035 0.000 3.647 126 V HA 0.161 4.281 4.120 -0.000 0.000 0.279 126 V C 1.174 177.305 176.094 0.061 0.000 1.314 126 V CA 1.093 63.426 62.300 0.054 0.000 1.125 126 V CB 0.370 32.220 31.823 0.045 0.000 0.907 126 V HN 0.516 nan 8.190 nan 0.000 0.434 127 G N -0.247 108.589 108.800 0.060 0.000 2.201 127 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.212 127 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.212 127 G C 0.214 175.165 174.900 0.085 0.000 0.994 127 G CA -0.027 45.109 45.100 0.061 0.000 0.644 127 G HN 0.350 nan 8.290 nan 0.000 0.508 128 V N 1.664 121.648 119.914 0.117 0.000 2.485 128 V HA 0.262 4.382 4.120 -0.000 0.000 0.287 128 V C -0.406 175.816 176.094 0.212 0.000 1.022 128 V CA 0.227 62.623 62.300 0.160 0.000 1.067 128 V CB 1.224 33.130 31.823 0.139 0.000 0.967 128 V HN 0.185 nan 8.190 nan 0.000 0.479 129 P HA 0.176 nan 4.420 nan 0.000 0.232 129 P C -0.588 176.495 177.300 -0.361 0.000 1.170 129 P CA 0.486 63.524 63.100 -0.104 0.000 0.824 129 P CB 0.366 32.019 31.700 -0.078 0.000 0.896 130 Y N -0.825 119.606 120.300 0.218 0.000 2.499 130 Y HA 0.527 5.077 4.550 -0.000 0.000 0.347 130 Y C 0.228 176.245 175.900 0.195 0.000 0.987 130 Y CA -1.059 57.188 58.100 0.245 0.000 1.044 130 Y CB 1.810 40.358 38.460 0.145 0.000 1.245 130 Y HN -0.332 nan 8.280 nan 0.000 0.461 131 I N 2.945 123.734 120.570 0.366 0.000 2.498 131 I HA 0.493 4.663 4.170 -0.000 0.000 0.290 131 I C -1.234 174.956 176.117 0.121 0.000 1.032 131 I CA -1.034 60.327 61.300 0.101 0.000 1.073 131 I CB 1.994 39.852 38.000 -0.236 0.000 1.251 131 I HN 0.253 nan 8.210 nan 0.000 0.426 132 V N 6.672 126.623 119.914 0.062 0.000 2.555 132 V HA 0.446 4.566 4.120 -0.000 0.000 0.302 132 V C -0.040 176.059 176.094 0.009 0.000 1.038 132 V CA -0.656 61.640 62.300 -0.006 0.000 0.887 132 V CB 2.411 34.260 31.823 0.044 0.000 0.991 132 V HN 0.387 nan 8.190 nan 0.000 0.434 133 V N 4.533 124.442 119.914 -0.007 0.000 2.713 133 V HA 0.532 4.652 4.120 -0.000 0.000 0.307 133 V C -0.748 175.411 176.094 0.109 0.000 1.052 133 V CA -0.559 61.760 62.300 0.032 0.000 0.967 133 V CB 1.708 33.520 31.823 -0.018 0.000 1.019 133 V HN 0.733 nan 8.190 nan 0.000 0.459 134 F N 4.815 124.759 119.950 -0.011 0.000 2.828 134 F HA 0.521 5.048 4.527 -0.000 0.000 0.355 134 F C -0.271 175.532 175.800 0.005 0.000 1.200 134 F CA -0.731 57.268 58.000 -0.002 0.000 1.062 134 F CB 1.440 40.442 39.000 0.004 0.000 1.351 134 F HN 0.516 nan 8.300 nan 0.000 0.504 135 M N 6.261 125.577 119.600 -0.474 0.000 2.220 135 M HA 0.233 4.713 4.480 -0.000 0.000 0.343 135 M C -0.821 175.178 176.300 -0.501 0.000 1.470 135 M CA 0.149 55.249 55.300 -0.333 0.000 1.161 135 M CB -0.012 32.438 32.600 -0.250 0.000 1.737 135 M HN 0.741 nan 8.290 nan 0.000 0.464 136 N N 3.659 122.242 118.700 -0.194 0.000 2.478 136 N HA 0.378 5.118 4.740 -0.000 0.000 0.275 136 N C -0.669 174.807 175.510 -0.057 0.000 1.221 136 N CA 0.011 53.040 53.050 -0.035 0.000 0.979 136 N CB 0.871 39.537 38.487 0.298 0.000 1.202 136 N HN 0.698 nan 8.380 nan 0.000 0.564 137 K N -1.227 119.166 120.400 -0.012 0.000 3.391 137 K HA -0.135 4.185 4.320 -0.000 0.000 0.307 137 K C 0.588 177.159 176.600 -0.048 0.000 1.304 137 K CA 0.567 56.825 56.287 -0.049 0.000 0.904 137 K CB -2.031 30.430 32.500 -0.064 0.000 1.293 137 K HN 0.228 nan 8.250 nan 0.000 0.470 138 V N 1.735 121.638 119.914 -0.018 0.000 3.026 138 V HA -0.254 3.866 4.120 -0.000 0.000 0.265 138 V C 2.236 178.389 176.094 0.099 0.000 1.121 138 V CA 2.228 64.554 62.300 0.043 0.000 1.142 138 V CB -0.484 31.390 31.823 0.085 0.000 0.730 138 V HN 0.477 nan 8.190 nan 0.000 0.503 139 D N -0.775 119.623 120.400 -0.004 0.000 2.269 139 D HA -0.156 4.484 4.640 -0.000 0.000 0.208 139 D C 1.939 178.232 176.300 -0.011 0.000 0.963 139 D CA 0.834 54.817 54.000 -0.029 0.000 0.864 139 D CB -0.045 40.561 40.800 -0.323 0.000 0.936 139 D HN 0.382 nan 8.370 nan 0.000 0.505 140 M N 0.787 120.369 119.600 -0.030 0.000 2.357 140 M HA 0.089 4.569 4.480 -0.000 0.000 0.266 140 M C 0.923 177.214 176.300 -0.014 0.000 1.095 140 M CA 0.573 55.856 55.300 -0.029 0.000 1.156 140 M CB 0.494 33.068 32.600 -0.044 0.000 1.365 140 M HN -0.054 nan 8.290 nan 0.000 0.447 141 V N -1.095 118.813 119.914 -0.011 0.000 2.851 141 V HA 0.535 4.655 4.120 -0.000 0.000 0.307 141 V C -1.333 174.760 176.094 -0.001 0.000 1.129 141 V CA -0.850 61.444 62.300 -0.010 0.000 0.932 141 V CB 1.992 33.798 31.823 -0.028 0.000 1.024 141 V HN 0.381 nan 8.190 nan 0.000 0.426 142 D N 0.207 120.610 120.400 0.004 0.000 2.523 142 D HA 0.100 4.740 4.640 -0.000 0.000 0.269 142 D C 0.122 176.418 176.300 -0.007 0.000 1.374 142 D CA 0.124 54.128 54.000 0.005 0.000 0.820 142 D CB -0.101 40.718 40.800 0.032 0.000 1.211 142 D HN 0.719 nan 8.370 nan 0.000 0.502 143 D N 1.924 122.318 120.400 -0.010 0.000 2.502 143 D HA 0.006 4.646 4.640 -0.000 0.000 0.249 143 D C -1.305 174.984 176.300 -0.019 0.000 1.188 143 D CA -0.870 53.122 54.000 -0.013 0.000 0.890 143 D CB 1.447 42.238 40.800 -0.015 0.000 1.140 143 D HN -0.077 nan 8.370 nan 0.000 0.505 144 P HA -0.183 nan 4.420 nan 0.000 0.214 144 P C 1.122 178.408 177.300 -0.024 0.000 1.163 144 P CA 0.934 64.020 63.100 -0.022 0.000 0.889 144 P CB 0.169 31.856 31.700 -0.020 0.000 0.790 145 E N -0.822 119.365 120.200 -0.021 0.000 2.130 145 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 145 E C 1.872 178.457 176.600 -0.024 0.000 0.998 145 E CA 0.898 57.285 56.400 -0.021 0.000 0.806 145 E CB -1.036 28.654 29.700 -0.017 0.000 0.738 145 E HN 0.125 nan 8.360 nan 0.000 0.459 146 L N 0.683 121.891 121.223 -0.025 0.000 1.988 146 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 146 L C 2.330 179.178 176.870 -0.036 0.000 1.071 146 L CA 1.442 56.264 54.840 -0.030 0.000 0.744 146 L CB -0.996 41.045 42.059 -0.030 0.000 0.893 146 L HN 0.119 nan 8.230 nan 0.000 0.433 147 L N -0.693 120.507 121.223 -0.038 0.000 2.081 147 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 147 L C 2.112 178.955 176.870 -0.046 0.000 1.080 147 L CA 1.720 56.531 54.840 -0.048 0.000 0.754 147 L CB -0.954 41.076 42.059 -0.048 0.000 0.893 147 L HN 0.307 nan 8.230 nan 0.000 0.433 148 D N -0.063 120.315 120.400 -0.037 0.000 2.117 148 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 148 D C 1.980 178.262 176.300 -0.030 0.000 0.982 148 D CA 0.730 54.711 54.000 -0.033 0.000 0.828 148 D CB -0.055 40.729 40.800 -0.027 0.000 0.967 148 D HN 0.076 nan 8.370 nan 0.000 0.464 149 L N 0.540 121.746 121.223 -0.029 0.000 1.976 149 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 149 L C 2.107 178.960 176.870 -0.029 0.000 1.071 149 L CA 1.499 56.323 54.840 -0.027 0.000 0.746 149 L CB -0.768 41.275 42.059 -0.027 0.000 0.890 149 L HN -0.032 nan 8.230 nan 0.000 0.432 150 V N 0.142 120.034 119.914 -0.037 0.000 2.324 150 V HA -0.364 3.756 4.120 -0.000 0.000 0.250 150 V C 2.657 178.729 176.094 -0.036 0.000 1.060 150 V CA 2.133 64.409 62.300 -0.041 0.000 1.042 150 V CB -0.771 31.018 31.823 -0.056 0.000 0.650 150 V HN 0.673 nan 8.190 nan 0.000 0.450 151 E N -0.557 119.619 120.200 -0.040 0.000 2.051 151 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 151 E C 2.294 178.879 176.600 -0.025 0.000 0.991 151 E CA 1.646 58.024 56.400 -0.038 0.000 0.799 151 E CB -0.188 29.486 29.700 -0.042 0.000 0.748 151 E HN 0.540 nan 8.360 nan 0.000 0.449 152 M N 0.682 120.268 119.600 -0.022 0.000 2.115 152 M HA -0.254 4.226 4.480 -0.000 0.000 0.258 152 M C 2.062 178.356 176.300 -0.010 0.000 1.071 152 M CA 2.125 57.416 55.300 -0.015 0.000 1.100 152 M CB -0.277 32.314 32.600 -0.016 0.000 1.292 152 M HN 0.161 nan 8.290 nan 0.000 0.415 153 E N -0.636 119.557 120.200 -0.012 0.000 2.086 153 E HA -0.253 4.097 4.350 -0.000 0.000 0.200 153 E C 1.835 178.438 176.600 0.004 0.000 1.012 153 E CA 1.968 58.364 56.400 -0.006 0.000 0.812 153 E CB -0.534 29.160 29.700 -0.010 0.000 0.743 153 E HN 0.420 nan 8.360 nan 0.000 0.453 154 V N 1.646 121.560 119.914 -0.000 0.000 2.343 154 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 154 V C 2.280 178.384 176.094 0.017 0.000 1.051 154 V CA 2.044 64.349 62.300 0.009 0.000 1.036 154 V CB -0.623 31.198 31.823 -0.002 0.000 0.654 154 V HN 0.253 nan 8.190 nan 0.000 0.451 155 R N 0.597 121.102 120.500 0.008 0.000 2.115 155 R HA -0.140 4.200 4.340 -0.000 0.000 0.230 155 R C 2.124 178.441 176.300 0.028 0.000 1.111 155 R CA 1.506 57.617 56.100 0.018 0.000 0.976 155 R CB -0.732 29.573 30.300 0.009 0.000 0.870 155 R HN 0.709 nan 8.270 nan 0.000 0.445 156 D N 1.467 121.876 120.400 0.015 0.000 2.084 156 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 156 D C 1.906 178.213 176.300 0.012 0.000 0.990 156 D CA 0.942 54.945 54.000 0.005 0.000 0.826 156 D CB 0.081 40.877 40.800 -0.006 0.000 0.971 156 D HN 0.074 nan 8.370 nan 0.000 0.453 157 L N 1.120 122.365 121.223 0.038 0.000 2.043 157 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 157 L C 2.583 179.544 176.870 0.153 0.000 1.075 157 L CA 1.276 56.171 54.840 0.092 0.000 0.752 157 L CB -1.000 41.125 42.059 0.110 0.000 0.891 157 L HN 0.179 nan 8.230 nan 0.000 0.432 158 L N -0.953 120.350 121.223 0.132 0.000 2.083 158 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 158 L C 2.337 179.329 176.870 0.204 0.000 1.083 158 L CA 1.031 55.998 54.840 0.211 0.000 0.752 158 L CB -0.620 41.524 42.059 0.142 0.000 0.899 158 L HN 0.363 nan 8.230 nan 0.000 0.433 159 N N -0.034 118.714 118.700 0.079 0.000 2.069 159 N HA -0.216 4.524 4.740 -0.000 0.000 0.191 159 N C 1.821 177.280 175.510 -0.085 0.000 1.031 159 N CA 1.312 54.370 53.050 0.013 0.000 0.852 159 N CB -0.266 38.214 38.487 -0.012 0.000 1.018 159 N HN 0.460 nan 8.380 nan 0.000 0.423 160 Q N -0.415 119.268 119.800 -0.194 0.000 2.152 160 Q HA -0.161 4.178 4.340 -0.000 0.000 0.206 160 Q C 0.725 176.338 176.000 -0.645 0.000 0.985 160 Q CA 1.353 56.863 55.803 -0.488 0.000 0.863 160 Q CB -0.289 27.977 28.738 -0.787 0.000 0.904 160 Q HN 0.598 nan 8.270 nan 0.000 0.422 161 Y N 0.102 120.434 120.300 0.053 0.000 2.495 161 Y HA 0.162 4.712 4.550 -0.000 0.000 0.293 161 Y C -0.108 175.743 175.900 -0.082 0.000 1.186 161 Y CA 0.065 58.189 58.100 0.041 0.000 1.266 161 Y CB 0.033 38.574 38.460 0.135 0.000 1.101 161 Y HN 0.103 nan 8.280 nan 0.000 0.517 162 E N -1.659 118.510 120.200 -0.052 0.000 3.181 162 E HA -0.216 4.134 4.350 -0.000 0.000 0.293 162 E C -0.708 175.717 176.600 -0.291 0.000 0.936 162 E CA 0.080 56.371 56.400 -0.183 0.000 0.975 162 E CB -1.690 27.871 29.700 -0.232 0.000 1.496 162 E HN 0.358 nan 8.360 nan 0.000 0.429 163 F N 0.007 119.965 119.950 0.012 0.000 2.408 163 F HA 0.369 4.896 4.527 -0.000 0.000 0.325 163 F C -1.552 174.261 175.800 0.021 0.000 1.082 163 F CA -2.356 55.652 58.000 0.013 0.000 1.032 163 F CB 0.570 39.596 39.000 0.043 0.000 1.259 163 F HN -0.276 nan 8.300 nan 0.000 0.503 164 P HA 0.082 nan 4.420 nan 0.000 0.225 164 P C 0.957 178.352 177.300 0.158 0.000 1.768 164 P CA 0.306 63.500 63.100 0.158 0.000 0.943 164 P CB -0.303 31.510 31.700 0.188 0.000 1.936 165 G N 1.053 109.936 108.800 0.138 0.000 2.532 165 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.222 165 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.222 165 G C 1.151 176.084 174.900 0.056 0.000 1.102 165 G CA 0.607 45.761 45.100 0.090 0.000 0.742 165 G HN 0.223 nan 8.290 nan 0.000 0.577 166 D N 0.553 120.989 120.400 0.060 0.000 2.103 166 D HA -0.013 4.627 4.640 -0.000 0.000 0.199 166 D C 2.482 178.812 176.300 0.050 0.000 0.978 166 D CA 0.957 54.983 54.000 0.043 0.000 0.829 166 D CB -0.124 40.700 40.800 0.040 0.000 0.981 166 D HN 0.473 nan 8.370 nan 0.000 0.464 167 E N -0.067 120.184 120.200 0.086 0.000 2.385 167 E HA 0.060 4.410 4.350 -0.000 0.000 0.194 167 E C 0.439 177.077 176.600 0.063 0.000 1.013 167 E CA -0.140 56.328 56.400 0.113 0.000 0.866 167 E CB 0.628 30.444 29.700 0.194 0.000 0.832 167 E HN -0.050 nan 8.360 nan 0.000 0.500 168 V N 3.554 123.478 119.914 0.017 0.000 2.694 168 V HA -0.015 4.105 4.120 -0.000 0.000 0.306 168 V C -2.092 173.851 176.094 -0.252 0.000 1.054 168 V CA -0.899 61.277 62.300 -0.207 0.000 1.161 168 V CB 0.417 32.199 31.823 -0.069 0.000 0.916 168 V HN 0.063 nan 8.190 nan 0.000 0.490 169 P HA 0.267 nan 4.420 nan 0.000 0.281 169 P C -1.018 176.189 177.300 -0.155 0.000 1.252 169 P CA -0.034 62.908 63.100 -0.263 0.000 0.778 169 P CB 0.880 32.385 31.700 -0.324 0.000 0.895 170 V N 5.500 125.358 119.914 -0.092 0.000 2.380 170 V HA 0.265 4.385 4.120 -0.000 0.000 0.286 170 V C 0.099 176.149 176.094 -0.073 0.000 1.015 170 V CA -0.609 61.647 62.300 -0.074 0.000 0.834 170 V CB 1.443 33.223 31.823 -0.073 0.000 1.009 170 V HN 0.360 nan 8.190 nan 0.000 0.428 171 I N 4.822 125.353 120.570 -0.065 0.000 2.428 171 I HA 0.539 4.709 4.170 -0.000 0.000 0.296 171 I C 0.468 176.387 176.117 -0.331 0.000 0.985 171 I CA -0.533 60.715 61.300 -0.086 0.000 1.260 171 I CB 1.510 39.578 38.000 0.114 0.000 1.389 171 I HN 0.543 nan 8.210 nan 0.000 0.484 172 R N 3.621 123.956 120.500 -0.275 0.000 2.445 172 R HA 0.810 5.150 4.340 -0.000 0.000 0.308 172 R C 0.067 176.199 176.300 -0.281 0.000 0.961 172 R CA -0.710 55.179 56.100 -0.352 0.000 0.862 172 R CB 2.199 32.395 30.300 -0.174 0.000 1.144 172 R HN 0.913 nan 8.270 nan 0.000 0.447 173 G N -0.062 108.543 108.800 -0.325 0.000 2.561 173 G HA2 0.335 4.295 3.960 -0.000 0.000 0.310 173 G HA3 0.335 4.295 3.960 -0.000 0.000 0.310 173 G C -1.599 173.463 174.900 0.270 0.000 1.292 173 G CA -0.453 44.758 45.100 0.185 0.000 0.811 173 G HN 0.381 nan 8.290 nan 0.000 0.482 174 S N -1.029 114.890 115.700 0.365 0.000 2.733 174 S HA 0.604 5.074 4.470 -0.000 0.000 0.294 174 S C 0.894 175.517 174.600 0.037 0.000 1.149 174 S CA 0.661 58.834 58.200 -0.046 0.000 1.034 174 S CB 1.183 63.934 63.200 -0.749 0.000 1.015 174 S HN 1.687 nan 8.310 nan 0.000 0.486 175 A N 4.655 127.529 122.820 0.091 0.000 1.930 175 A HA 0.122 4.442 4.320 -0.000 0.000 0.215 175 A C 1.862 179.387 177.584 -0.098 0.000 1.176 175 A CA 0.959 52.993 52.037 -0.005 0.000 0.632 175 A CB -0.640 18.347 19.000 -0.022 0.000 0.819 175 A HN 0.871 nan 8.150 nan 0.000 0.445 176 L N -0.331 120.824 121.223 -0.114 0.000 1.989 176 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 176 L C 2.050 178.781 176.870 -0.232 0.000 1.071 176 L CA 1.917 56.668 54.840 -0.149 0.000 0.749 176 L CB -0.855 41.114 42.059 -0.149 0.000 0.890 176 L HN 0.254 nan 8.230 nan 0.000 0.431 177 L N -0.019 120.981 121.223 -0.373 0.000 2.141 177 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 177 L C 2.668 179.375 176.870 -0.272 0.000 1.094 177 L CA 1.767 56.317 54.840 -0.484 0.000 0.763 177 L CB -1.509 39.873 42.059 -1.127 0.000 0.908 177 L HN 0.368 nan 8.230 nan 0.000 0.437 178 A N -0.808 121.919 122.820 -0.155 0.000 1.898 178 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 178 A C 2.248 179.718 177.584 -0.189 0.000 1.181 178 A CA 1.567 53.572 52.037 -0.053 0.000 0.620 178 A CB -0.787 18.203 19.000 -0.017 0.000 0.819 178 A HN 0.313 nan 8.150 nan 0.000 0.442 179 L N 0.327 121.391 121.223 -0.265 0.000 2.017 179 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 179 L C 2.218 178.736 176.870 -0.587 0.000 1.073 179 L CA 2.395 56.950 54.840 -0.475 0.000 0.745 179 L CB -0.719 41.113 42.059 -0.378 0.000 0.894 179 L HN 0.512 nan 8.230 nan 0.000 0.432 180 E N -0.750 119.261 120.200 -0.315 0.000 2.130 180 E HA -0.300 4.050 4.350 -0.000 0.000 0.196 180 E C 2.019 178.536 176.600 -0.138 0.000 0.998 180 E CA 1.387 57.684 56.400 -0.172 0.000 0.806 180 E CB -0.054 29.578 29.700 -0.114 0.000 0.738 180 E HN 0.501 nan 8.360 nan 0.000 0.459 181 E N 0.352 120.470 120.200 -0.136 0.000 2.152 181 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 181 E C 1.830 178.383 176.600 -0.079 0.000 0.983 181 E CA 0.957 57.323 56.400 -0.055 0.000 0.818 181 E CB 0.110 29.817 29.700 0.013 0.000 0.758 181 E HN 0.143 nan 8.360 nan 0.000 0.467 182 M N -0.963 118.513 119.600 -0.207 0.000 2.447 182 M HA 0.002 4.482 4.480 -0.000 0.000 0.264 182 M C 1.686 177.886 176.300 -0.167 0.000 1.095 182 M CA 1.021 56.207 55.300 -0.189 0.000 1.125 182 M CB -0.774 31.673 32.600 -0.256 0.000 1.389 182 M HN 0.296 nan 8.290 nan 0.000 0.459 183 H N 0.494 119.420 119.070 -0.240 0.000 2.299 183 H HA -0.057 4.499 4.556 -0.000 0.000 0.302 183 H C 2.193 177.479 175.328 -0.070 0.000 1.078 183 H CA 1.054 56.996 56.048 -0.177 0.000 1.323 183 H CB 0.217 29.873 29.762 -0.177 0.000 1.381 183 H HN 0.262 nan 8.280 nan 0.000 0.498 184 K N 0.432 120.870 120.400 0.063 0.000 2.089 184 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 184 K C 0.195 176.823 176.600 0.047 0.000 1.048 184 K CA 1.625 57.938 56.287 0.043 0.000 0.926 184 K CB -0.089 32.428 32.500 0.029 0.000 0.714 184 K HN 0.396 nan 8.250 nan 0.000 0.448 185 N N -2.106 116.620 118.700 0.044 0.000 3.193 185 N HA 0.090 4.830 4.740 -0.000 0.000 0.234 185 N C -2.833 172.721 175.510 0.072 0.000 1.267 185 N CA -0.857 52.229 53.050 0.060 0.000 0.875 185 N CB 1.761 40.281 38.487 0.055 0.000 1.592 185 N HN -0.335 nan 8.380 nan 0.000 0.648 186 P HA -0.112 nan 4.420 nan 0.000 0.226 186 P C 0.383 177.762 177.300 0.132 0.000 1.146 186 P CA 1.086 64.285 63.100 0.165 0.000 0.773 186 P CB 0.220 32.038 31.700 0.195 0.000 0.772 187 K N -1.876 118.584 120.400 0.101 0.000 2.393 187 K HA 0.091 4.411 4.320 -0.000 0.000 0.193 187 K C 0.330 176.990 176.600 0.099 0.000 1.026 187 K CA 0.120 56.463 56.287 0.093 0.000 1.064 187 K CB -0.177 32.366 32.500 0.072 0.000 0.833 187 K HN 0.049 nan 8.250 nan 0.000 0.521 188 T N 2.804 117.419 114.554 0.101 0.000 2.923 188 T HA -0.032 4.318 4.350 -0.000 0.000 0.304 188 T C 0.180 174.979 174.700 0.164 0.000 1.044 188 T CA 0.523 62.691 62.100 0.112 0.000 1.141 188 T CB 0.404 69.335 68.868 0.106 0.000 1.023 188 T HN -0.008 nan 8.240 nan 0.000 0.533 189 K N 2.332 122.818 120.400 0.143 0.000 2.316 189 K HA 0.445 4.765 4.320 -0.000 0.000 0.234 189 K C 0.293 176.973 176.600 0.133 0.000 1.054 189 K CA -1.044 55.339 56.287 0.161 0.000 0.879 189 K CB 0.960 33.491 32.500 0.051 0.000 1.252 189 K HN 0.515 nan 8.250 nan 0.000 0.471 190 R N -0.048 120.412 120.500 -0.067 0.000 2.640 190 R HA 0.233 4.573 4.340 -0.000 0.000 0.270 190 R C 0.980 177.226 176.300 -0.090 0.000 1.024 190 R CA 0.885 56.857 56.100 -0.212 0.000 1.085 190 R CB -0.323 29.538 30.300 -0.731 0.000 0.963 190 R HN 0.937 nan 8.270 nan 0.000 0.426 191 G N 1.747 110.533 108.800 -0.024 0.000 2.420 191 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.221 191 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.221 191 G C 0.977 175.881 174.900 0.007 0.000 1.117 191 G CA 0.312 45.398 45.100 -0.023 0.000 0.657 191 G HN 0.672 nan 8.290 nan 0.000 0.512 192 E N 0.592 120.808 120.200 0.027 0.000 2.097 192 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 192 E C 1.151 177.780 176.600 0.049 0.000 1.000 192 E CA 1.306 57.731 56.400 0.040 0.000 0.804 192 E CB -0.001 29.733 29.700 0.056 0.000 0.740 192 E HN 0.559 nan 8.360 nan 0.000 0.454 193 N N -0.596 118.149 118.700 0.074 0.000 2.242 193 N HA 0.001 4.741 4.740 -0.000 0.000 0.292 193 N C 0.012 175.550 175.510 0.048 0.000 1.125 193 N CA -0.165 52.926 53.050 0.068 0.000 0.783 193 N CB 2.139 40.690 38.487 0.108 0.000 1.558 193 N HN -0.114 nan 8.380 nan 0.000 0.472 194 E N 1.969 122.139 120.200 -0.051 0.000 2.002 194 E HA -0.172 4.178 4.350 -0.000 0.000 0.205 194 E C 1.109 177.611 176.600 -0.162 0.000 1.020 194 E CA 1.938 58.197 56.400 -0.235 0.000 0.856 194 E CB -0.124 29.229 29.700 -0.580 0.000 0.788 194 E HN 0.676 nan 8.360 nan 0.000 0.477 195 W N 0.178 121.501 121.300 0.039 0.000 2.304 195 W HA -0.267 4.393 4.660 -0.000 0.000 0.315 195 W C 2.327 178.873 176.519 0.045 0.000 1.233 195 W CA 0.474 57.843 57.345 0.040 0.000 1.261 195 W CB -0.611 28.859 29.460 0.016 0.000 1.150 195 W HN 0.082 nan 8.180 nan 0.000 0.494 196 V N 0.670 120.754 119.914 0.282 0.000 2.392 196 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 196 V C 1.809 178.029 176.094 0.211 0.000 1.059 196 V CA 2.166 64.572 62.300 0.177 0.000 1.051 196 V CB -0.832 31.093 31.823 0.170 0.000 0.658 196 V HN 0.172 nan 8.190 nan 0.000 0.455 197 D N -0.034 120.497 120.400 0.219 0.000 2.144 197 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 197 D C 2.164 178.600 176.300 0.227 0.000 0.984 197 D CA 0.865 55.023 54.000 0.263 0.000 0.834 197 D CB -0.240 40.655 40.800 0.158 0.000 0.955 197 D HN 0.365 nan 8.370 nan 0.000 0.465 198 K N 0.937 121.443 120.400 0.177 0.000 2.103 198 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 198 K C 2.107 178.843 176.600 0.227 0.000 1.048 198 K CA 0.428 56.842 56.287 0.212 0.000 0.930 198 K CB -0.448 32.224 32.500 0.286 0.000 0.716 198 K HN 0.265 nan 8.250 nan 0.000 0.444 199 I N -0.722 119.915 120.570 0.113 0.000 2.286 199 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 199 I C 2.191 178.229 176.117 -0.132 0.000 1.115 199 I CA 0.958 62.196 61.300 -0.104 0.000 1.392 199 I CB -1.211 36.608 38.000 -0.302 0.000 1.065 199 I HN 0.179 nan 8.210 nan 0.000 0.418 200 W N 1.951 123.267 121.300 0.026 0.000 2.342 200 W HA -0.173 4.487 4.660 -0.000 0.000 0.297 200 W C 2.603 179.143 176.519 0.036 0.000 1.213 200 W CA 0.918 58.274 57.345 0.019 0.000 1.251 200 W CB -0.232 29.240 29.460 0.020 0.000 1.136 200 W HN 0.216 nan 8.180 nan 0.000 0.526 201 E N -0.160 120.194 120.200 0.256 0.000 2.051 201 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 201 E C 2.023 178.716 176.600 0.155 0.000 0.991 201 E CA 1.293 57.804 56.400 0.185 0.000 0.799 201 E CB -0.742 29.044 29.700 0.144 0.000 0.748 201 E HN 0.148 nan 8.360 nan 0.000 0.449 202 L N 1.545 122.855 121.223 0.144 0.000 2.012 202 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 202 L C 2.117 179.010 176.870 0.038 0.000 1.073 202 L CA 1.637 56.537 54.840 0.100 0.000 0.748 202 L CB -0.685 41.390 42.059 0.028 0.000 0.891 202 L HN 0.124 nan 8.230 nan 0.000 0.431 203 L N -0.507 120.715 121.223 -0.001 0.000 2.042 203 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 203 L C 2.332 179.286 176.870 0.140 0.000 1.076 203 L CA 1.510 56.360 54.840 0.016 0.000 0.749 203 L CB -0.844 41.195 42.059 -0.033 0.000 0.893 203 L HN 0.313 nan 8.230 nan 0.000 0.432 204 D N -0.006 120.509 120.400 0.191 0.000 2.117 204 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 204 D C 2.223 178.613 176.300 0.150 0.000 0.987 204 D CA 1.514 55.624 54.000 0.183 0.000 0.829 204 D CB -0.110 40.794 40.800 0.173 0.000 0.961 204 D HN 0.341 nan 8.370 nan 0.000 0.460 205 A N 1.076 123.973 122.820 0.127 0.000 1.865 205 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 205 A C 2.414 180.087 177.584 0.149 0.000 1.191 205 A CA 1.041 53.152 52.037 0.123 0.000 0.623 205 A CB -0.811 18.238 19.000 0.082 0.000 0.826 205 A HN 0.194 nan 8.150 nan 0.000 0.444 206 I N -0.225 120.407 120.570 0.102 0.000 2.151 206 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 206 I C 2.120 178.334 176.117 0.161 0.000 1.080 206 I CA 1.859 63.201 61.300 0.070 0.000 1.339 206 I CB -0.652 37.283 38.000 -0.108 0.000 1.039 206 I HN 0.336 nan 8.210 nan 0.000 0.409 207 D N 0.498 121.021 120.400 0.205 0.000 2.078 207 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 207 D C 2.187 178.585 176.300 0.164 0.000 0.990 207 D CA 1.261 55.408 54.000 0.246 0.000 0.827 207 D CB -0.152 40.787 40.800 0.231 0.000 0.975 207 D HN 0.298 nan 8.370 nan 0.000 0.451 208 E N -0.056 120.235 120.200 0.151 0.000 2.015 208 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 208 E C 2.221 178.898 176.600 0.128 0.000 0.991 208 E CA 0.656 57.134 56.400 0.130 0.000 0.802 208 E CB -0.731 29.043 29.700 0.124 0.000 0.759 208 E HN 0.389 nan 8.360 nan 0.000 0.447 209 Y N 1.043 121.362 120.300 0.031 0.000 2.220 209 Y HA -0.000 4.550 4.550 -0.000 0.000 0.291 209 Y C 1.079 176.931 175.900 -0.080 0.000 1.129 209 Y CA 0.694 58.805 58.100 0.018 0.000 1.161 209 Y CB 0.142 38.640 38.460 0.063 0.000 0.997 209 Y HN -0.135 nan 8.280 nan 0.000 0.522 210 I N 4.590 125.167 120.570 0.011 0.000 2.347 210 I HA 0.138 4.308 4.170 -0.000 0.000 0.294 210 I C -2.153 173.803 176.117 -0.268 0.000 1.090 210 I CA -1.966 59.195 61.300 -0.232 0.000 1.314 210 I CB 0.481 38.468 38.000 -0.021 0.000 1.423 210 I HN 0.057 nan 8.210 nan 0.000 0.503 211 P HA 0.056 nan 4.420 nan 0.000 0.271 211 P C -0.385 176.807 177.300 -0.180 0.000 1.216 211 P CA -0.263 62.649 63.100 -0.314 0.000 0.776 211 P CB 0.446 31.905 31.700 -0.401 0.000 0.881 212 T N 5.412 119.917 114.554 -0.081 0.000 2.799 212 T HA 0.205 4.555 4.350 -0.000 0.000 0.296 212 T C -1.570 173.117 174.700 -0.021 0.000 0.947 212 T CA -0.507 61.573 62.100 -0.033 0.000 1.141 212 T CB -0.584 68.279 68.868 -0.008 0.000 0.891 212 T HN 0.420 nan 8.240 nan 0.000 0.533 213 P HA 0.198 nan 4.420 nan 0.000 0.280 213 P C -0.645 176.675 177.300 0.034 0.000 1.278 213 P CA -0.493 62.623 63.100 0.028 0.000 0.787 213 P CB 0.509 32.239 31.700 0.050 0.000 1.163 214 V N 1.578 121.517 119.914 0.041 0.000 2.304 214 V HA 0.201 4.321 4.120 -0.000 0.000 0.278 214 V C 0.133 176.252 176.094 0.041 0.000 1.018 214 V CA -0.560 61.763 62.300 0.038 0.000 0.814 214 V CB 0.471 32.315 31.823 0.034 0.000 1.021 214 V HN 0.398 nan 8.190 nan 0.000 0.440 215 R N 3.047 123.574 120.500 0.045 0.000 2.267 215 R HA 0.365 4.705 4.340 -0.000 0.000 0.319 215 R C -0.472 175.851 176.300 0.040 0.000 1.067 215 R CA -0.667 55.462 56.100 0.047 0.000 0.936 215 R CB -0.052 30.283 30.300 0.058 0.000 1.006 215 R HN 0.612 nan 8.270 nan 0.000 0.452 216 D N 2.470 122.891 120.400 0.035 0.000 2.524 216 D HA 0.080 4.720 4.640 -0.000 0.000 0.222 216 D C 0.524 176.846 176.300 0.037 0.000 1.142 216 D CA -0.338 53.681 54.000 0.031 0.000 0.973 216 D CB 0.570 41.384 40.800 0.024 0.000 1.025 216 D HN 0.164 nan 8.370 nan 0.000 0.519 217 V N 0.367 120.306 119.914 0.041 0.000 3.078 217 V HA -0.166 3.954 4.120 -0.000 0.000 0.265 217 V C 1.299 177.421 176.094 0.047 0.000 1.122 217 V CA 1.173 63.503 62.300 0.050 0.000 1.141 217 V CB -0.295 31.554 31.823 0.043 0.000 0.735 217 V HN 0.386 nan 8.190 nan 0.000 0.498 218 D N -0.204 120.218 120.400 0.037 0.000 2.162 218 D HA 0.002 4.642 4.640 -0.000 0.000 0.205 218 D C 1.216 177.537 176.300 0.035 0.000 0.964 218 D CA 0.566 54.585 54.000 0.033 0.000 0.847 218 D CB 0.046 40.861 40.800 0.025 0.000 0.988 218 D HN 0.370 nan 8.370 nan 0.000 0.480 219 K N 1.481 121.899 120.400 0.031 0.000 2.285 219 K HA 0.116 4.436 4.320 -0.000 0.000 0.255 219 K C -2.334 174.292 176.600 0.043 0.000 1.000 219 K CA -1.206 55.097 56.287 0.026 0.000 0.887 219 K CB -0.753 31.755 32.500 0.013 0.000 0.997 219 K HN -0.041 nan 8.250 nan 0.000 0.510 220 P HA -0.032 nan 4.420 nan 0.000 0.267 220 P C -0.238 177.109 177.300 0.079 0.000 1.205 220 P CA -0.107 63.031 63.100 0.064 0.000 0.765 220 P CB 0.072 31.792 31.700 0.033 0.000 0.828 221 F N 5.449 125.392 119.950 -0.012 0.000 2.604 221 F HA 0.152 4.679 4.527 -0.000 0.000 0.393 221 F C -0.560 175.231 175.800 -0.016 0.000 1.043 221 F CA 0.320 58.312 58.000 -0.013 0.000 1.227 221 F CB -0.029 38.962 39.000 -0.016 0.000 1.016 221 F HN 0.141 nan 8.300 nan 0.000 0.556 222 L N 9.282 129.999 121.223 -0.843 0.000 2.464 222 L HA 0.656 4.996 4.340 -0.000 0.000 0.266 222 L C -1.339 175.040 176.870 -0.819 0.000 0.965 222 L CA -0.935 53.456 54.840 -0.747 0.000 0.833 222 L CB 1.905 43.771 42.059 -0.322 0.000 1.296 222 L HN 0.846 nan 8.230 nan 0.000 0.405 223 M N 6.006 125.192 119.600 -0.689 0.000 2.325 223 M HA 0.717 5.197 4.480 -0.000 0.000 0.285 223 M C -3.094 173.088 176.300 -0.196 0.000 1.119 223 M CA -0.982 54.091 55.300 -0.378 0.000 0.959 223 M CB 3.080 35.507 32.600 -0.289 0.000 1.737 223 M HN 0.334 nan 8.290 nan 0.000 0.486 224 P HA 0.355 nan 4.420 nan 0.000 0.304 224 P C -0.651 176.632 177.300 -0.028 0.000 1.366 224 P CA -0.403 62.660 63.100 -0.062 0.000 0.859 224 P CB 1.742 33.416 31.700 -0.042 0.000 0.961 225 V N 3.854 123.752 119.914 -0.027 0.000 2.694 225 V HA -0.067 4.053 4.120 -0.000 0.000 0.306 225 V C 1.800 177.884 176.094 -0.017 0.000 1.054 225 V CA 0.901 63.188 62.300 -0.022 0.000 1.161 225 V CB 0.323 32.126 31.823 -0.033 0.000 0.916 225 V HN 0.718 nan 8.190 nan 0.000 0.490 226 E N 2.186 122.376 120.200 -0.016 0.000 2.421 226 E HA 0.108 4.458 4.350 -0.000 0.000 0.209 226 E C -0.093 176.480 176.600 -0.046 0.000 0.871 226 E CA 0.135 56.536 56.400 0.002 0.000 1.064 226 E CB 0.912 30.641 29.700 0.049 0.000 1.075 226 E HN 0.814 nan 8.360 nan 0.000 0.513 227 D N -0.789 119.547 120.400 -0.107 0.000 2.694 227 D HA 0.323 4.963 4.640 -0.000 0.000 0.260 227 D C -1.785 174.300 176.300 -0.358 0.000 1.250 227 D CA -0.402 53.437 54.000 -0.268 0.000 0.763 227 D CB 2.331 42.919 40.800 -0.354 0.000 1.311 227 D HN -0.096 nan 8.370 nan 0.000 0.420 228 V N 1.938 121.524 119.914 -0.547 0.000 2.760 228 V HA 0.699 4.819 4.120 -0.000 0.000 0.309 228 V C -0.918 174.827 176.094 -0.581 0.000 1.077 228 V CA -0.570 61.486 62.300 -0.407 0.000 0.910 228 V CB 1.733 33.441 31.823 -0.192 0.000 1.008 228 V HN 0.441 nan 8.190 nan 0.000 0.424 229 F N 0.508 120.445 119.950 -0.022 0.000 2.613 229 F HA 0.657 5.184 4.527 -0.000 0.000 0.314 229 F C 0.250 176.040 175.800 -0.016 0.000 1.075 229 F CA -0.813 57.175 58.000 -0.019 0.000 0.945 229 F CB 2.307 41.293 39.000 -0.022 0.000 1.310 229 F HN 0.224 nan 8.300 nan 0.000 0.467 230 T N 3.541 118.229 114.554 0.223 0.000 2.842 230 T HA 0.483 4.833 4.350 -0.000 0.000 0.308 230 T C -0.673 174.085 174.700 0.097 0.000 1.041 230 T CA -0.287 61.881 62.100 0.114 0.000 0.964 230 T CB 0.197 69.108 68.868 0.071 0.000 0.972 230 T HN 0.142 nan 8.240 nan 0.000 0.460 231 I N 3.298 123.905 120.570 0.061 0.000 2.315 231 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 231 I C 1.308 177.433 176.117 0.013 0.000 1.006 231 I CA -0.663 60.646 61.300 0.015 0.000 1.265 231 I CB 0.814 38.811 38.000 -0.006 0.000 1.387 231 I HN 0.490 nan 8.210 nan 0.000 0.475 232 T N 5.040 119.598 114.554 0.007 0.000 2.939 232 T HA 0.196 4.546 4.350 -0.000 0.000 0.319 232 T C 1.276 175.977 174.700 0.002 0.000 1.082 232 T CA 1.228 63.332 62.100 0.006 0.000 1.133 232 T CB 0.278 69.148 68.868 0.003 0.000 1.019 232 T HN 1.026 nan 8.240 nan 0.000 0.548 233 G N 2.646 111.448 108.800 0.003 0.000 2.256 233 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.279 233 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.279 233 G C 1.039 175.938 174.900 -0.001 0.000 0.998 233 G CA 1.261 46.361 45.100 0.000 0.000 0.720 233 G HN 0.719 nan 8.290 nan 0.000 0.521 234 R N -1.521 118.979 120.500 0.001 0.000 2.977 234 R HA 0.485 4.825 4.340 -0.000 0.000 0.161 234 R C 1.164 177.467 176.300 0.004 0.000 0.805 234 R CA 0.782 56.882 56.100 -0.001 0.000 1.044 234 R CB 0.478 30.776 30.300 -0.004 0.000 1.433 234 R HN 1.121 nan 8.270 nan 0.000 0.570 235 G N 0.042 108.849 108.800 0.012 0.000 2.332 235 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.265 235 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.265 235 G C -1.327 173.594 174.900 0.035 0.000 1.329 235 G CA -0.768 44.343 45.100 0.018 0.000 0.949 235 G HN -0.014 nan 8.290 nan 0.000 0.476 236 T N 1.069 115.642 114.554 0.031 0.000 2.811 236 T HA 0.538 4.888 4.350 -0.000 0.000 0.309 236 T C -0.027 174.703 174.700 0.050 0.000 1.005 236 T CA -0.110 62.015 62.100 0.041 0.000 0.955 236 T CB 0.957 69.838 68.868 0.021 0.000 0.970 236 T HN 0.634 nan 8.240 nan 0.000 0.496 237 V N 3.136 123.107 119.914 0.095 0.000 2.427 237 V HA 0.684 4.804 4.120 -0.000 0.000 0.286 237 V C 0.302 176.467 176.094 0.118 0.000 1.034 237 V CA -0.991 61.377 62.300 0.114 0.000 0.893 237 V CB 1.453 33.367 31.823 0.151 0.000 0.982 237 V HN 0.945 nan 8.190 nan 0.000 0.452 238 A N 3.629 126.491 122.820 0.070 0.000 2.253 238 A HA 0.679 4.999 4.320 -0.000 0.000 0.316 238 A C 0.364 177.980 177.584 0.052 0.000 1.327 238 A CA -0.370 51.689 52.037 0.037 0.000 0.917 238 A CB 0.432 19.448 19.000 0.026 0.000 1.162 238 A HN 0.915 nan 8.150 nan 0.000 0.535 239 T N 0.350 114.931 114.554 0.045 0.000 2.875 239 T HA 0.785 5.135 4.350 -0.000 0.000 0.284 239 T C 0.209 174.915 174.700 0.010 0.000 0.995 239 T CA 0.031 62.154 62.100 0.038 0.000 1.060 239 T CB 1.599 70.516 68.868 0.082 0.000 0.967 239 T HN 1.638 nan 8.240 nan 0.000 0.476 240 G N 1.299 110.106 108.800 0.012 0.000 2.506 240 G HA2 0.508 4.468 3.960 -0.000 0.000 0.292 240 G HA3 0.508 4.468 3.960 -0.000 0.000 0.292 240 G C -1.653 173.267 174.900 0.033 0.000 1.425 240 G CA -1.095 44.020 45.100 0.026 0.000 0.788 240 G HN 0.788 nan 8.290 nan 0.000 0.490 241 R N 1.135 121.659 120.500 0.040 0.000 2.239 241 R HA 0.359 4.699 4.340 -0.000 0.000 0.332 241 R C -0.094 176.218 176.300 0.020 0.000 0.988 241 R CA -0.632 55.498 56.100 0.051 0.000 0.859 241 R CB 0.231 30.574 30.300 0.072 0.000 1.148 241 R HN 0.496 nan 8.270 nan 0.000 0.482 242 I N 4.332 124.919 120.570 0.028 0.000 2.752 242 I HA -0.151 4.019 4.170 -0.000 0.000 0.286 242 I C 1.462 177.560 176.117 -0.031 0.000 1.180 242 I CA 0.252 61.548 61.300 -0.007 0.000 1.404 242 I CB 0.544 38.605 38.000 0.103 0.000 1.389 242 I HN 0.657 nan 8.210 nan 0.000 0.549 243 E N 6.682 126.819 120.200 -0.106 0.000 2.046 243 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 243 E C 0.337 176.908 176.600 -0.050 0.000 0.982 243 E CA 1.263 57.620 56.400 -0.072 0.000 0.800 243 E CB 0.335 29.974 29.700 -0.103 0.000 0.756 243 E HN 0.709 nan 8.360 nan 0.000 0.449 244 R N -3.033 117.418 120.500 -0.081 0.000 2.716 244 R HA 0.555 4.895 4.340 -0.000 0.000 0.271 244 R C 0.397 176.712 176.300 0.025 0.000 1.028 244 R CA -0.576 55.513 56.100 -0.020 0.000 0.883 244 R CB 0.529 30.816 30.300 -0.023 0.000 1.250 244 R HN 0.161 nan 8.270 nan 0.000 0.465 245 G N 1.149 109.995 108.800 0.077 0.000 2.552 245 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.265 245 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.265 245 G C -0.934 174.089 174.900 0.206 0.000 1.234 245 G CA 0.582 45.762 45.100 0.134 0.000 0.944 245 G HN 1.077 nan 8.290 nan 0.000 0.568 246 K N -2.121 118.425 120.400 0.244 0.000 2.580 246 K HA 0.763 5.083 4.320 -0.000 0.000 0.288 246 K C -0.891 175.645 176.600 -0.108 0.000 1.041 246 K CA -0.511 55.873 56.287 0.161 0.000 0.855 246 K CB 1.817 34.352 32.500 0.058 0.000 1.543 246 K HN 1.954 nan 8.250 nan 0.000 0.388 247 V N -2.100 117.684 119.914 -0.217 0.000 3.012 247 V HA 0.730 4.850 4.120 -0.000 0.000 0.307 247 V C -1.736 174.234 176.094 -0.206 0.000 1.166 247 V CA -0.968 61.112 62.300 -0.368 0.000 0.974 247 V CB 1.856 33.271 31.823 -0.681 0.000 1.040 247 V HN 0.936 nan 8.190 nan 0.000 0.428 248 K N 1.716 122.004 120.400 -0.187 0.000 2.502 248 K HA 0.693 5.013 4.320 -0.000 0.000 0.257 248 K C -0.620 175.906 176.600 -0.124 0.000 0.938 248 K CA -0.786 55.428 56.287 -0.121 0.000 0.819 248 K CB 1.841 34.290 32.500 -0.084 0.000 1.333 248 K HN 0.805 nan 8.250 nan 0.000 0.434 249 V N 0.795 120.653 119.914 -0.093 0.000 2.814 249 V HA 0.227 4.347 4.120 -0.000 0.000 0.307 249 V C 1.586 177.637 176.094 -0.071 0.000 1.089 249 V CA 1.422 63.675 62.300 -0.077 0.000 1.212 249 V CB -0.342 31.448 31.823 -0.055 0.000 0.912 249 V HN 1.149 nan 8.190 nan 0.000 0.497 250 G N 2.465 111.225 108.800 -0.066 0.000 2.279 250 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.223 250 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.223 250 G C -0.055 174.804 174.900 -0.067 0.000 1.015 250 G CA 0.057 45.123 45.100 -0.056 0.000 0.621 250 G HN 0.703 nan 8.290 nan 0.000 0.506 251 D N 1.460 121.802 120.400 -0.097 0.000 2.382 251 D HA 0.414 5.054 4.640 -0.000 0.000 0.245 251 D C 0.372 176.614 176.300 -0.096 0.000 1.120 251 D CA 0.277 54.209 54.000 -0.113 0.000 0.890 251 D CB 1.401 42.090 40.800 -0.185 0.000 1.201 251 D HN 0.580 nan 8.370 nan 0.000 0.433 252 E N 1.045 121.204 120.200 -0.069 0.000 2.204 252 E HA 0.452 4.802 4.350 -0.000 0.000 0.276 252 E C -0.836 175.744 176.600 -0.034 0.000 0.974 252 E CA -0.791 55.583 56.400 -0.045 0.000 0.815 252 E CB 1.375 31.059 29.700 -0.027 0.000 1.119 252 E HN 0.269 nan 8.360 nan 0.000 0.393 253 V N 0.267 120.175 119.914 -0.010 0.000 3.158 253 V HA 0.585 4.705 4.120 -0.000 0.000 0.311 253 V C -0.704 175.417 176.094 0.044 0.000 1.181 253 V CA -1.001 61.322 62.300 0.039 0.000 1.054 253 V CB 1.775 33.648 31.823 0.084 0.000 1.085 253 V HN 0.782 nan 8.190 nan 0.000 0.446 254 E N 0.621 120.860 120.200 0.065 0.000 2.191 254 E HA 0.610 4.960 4.350 -0.000 0.000 0.278 254 E C -1.240 175.379 176.600 0.031 0.000 0.972 254 E CA -0.744 55.676 56.400 0.034 0.000 0.804 254 E CB 1.811 31.523 29.700 0.020 0.000 1.110 254 E HN 0.678 nan 8.360 nan 0.000 0.394 255 I N 4.694 125.269 120.570 0.009 0.000 2.337 255 I HA 0.227 4.397 4.170 -0.000 0.000 0.285 255 I C -0.636 175.467 176.117 -0.025 0.000 1.041 255 I CA -0.601 60.697 61.300 -0.004 0.000 1.199 255 I CB 1.074 39.071 38.000 -0.005 0.000 1.370 255 I HN 0.184 nan 8.210 nan 0.000 0.470 256 V N 4.913 124.802 119.914 -0.041 0.000 2.850 256 V HA 0.858 4.978 4.120 -0.000 0.000 0.315 256 V C 0.613 176.663 176.094 -0.074 0.000 1.064 256 V CA -0.345 61.919 62.300 -0.061 0.000 0.979 256 V CB 1.544 33.320 31.823 -0.078 0.000 1.039 256 V HN 0.993 nan 8.190 nan 0.000 0.452 257 G N 1.766 110.517 108.800 -0.082 0.000 2.814 257 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.677 257 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.677 257 G C -0.063 174.796 174.900 -0.069 0.000 1.429 257 G CA -0.359 44.688 45.100 -0.089 0.000 0.868 257 G HN 1.616 nan 8.290 nan 0.000 0.553 258 L N -2.317 118.864 121.223 -0.069 0.000 4.429 258 L HA -0.096 4.244 4.340 -0.000 0.000 0.422 258 L C 0.902 177.745 176.870 -0.044 0.000 1.149 258 L CA 1.533 56.340 54.840 -0.055 0.000 0.972 258 L CB -1.924 40.104 42.059 -0.052 0.000 2.059 258 L HN 2.462 nan 8.230 nan 0.000 0.870 259 A N -2.317 120.477 122.820 -0.043 0.000 2.605 259 A HA 0.698 5.018 4.320 -0.000 0.000 0.294 259 A C -1.681 175.884 177.584 -0.031 0.000 1.062 259 A CA -0.367 51.650 52.037 -0.034 0.000 0.682 259 A CB 0.988 19.969 19.000 -0.032 0.000 1.278 259 A HN -0.106 nan 8.150 nan 0.000 0.410 260 P HA -0.178 nan 4.420 nan 0.000 0.216 260 P C 0.123 177.410 177.300 -0.021 0.000 1.151 260 P CA 1.580 64.668 63.100 -0.021 0.000 0.953 260 P CB 0.173 31.862 31.700 -0.018 0.000 0.789 261 E N -1.198 118.989 120.200 -0.021 0.000 2.288 261 E HA 0.264 4.614 4.350 -0.000 0.000 0.268 261 E C -0.304 176.282 176.600 -0.023 0.000 0.885 261 E CA -0.520 55.868 56.400 -0.021 0.000 0.767 261 E CB 2.018 31.708 29.700 -0.016 0.000 1.220 261 E HN 0.085 nan 8.360 nan 0.000 0.427 262 T N 0.524 115.062 114.554 -0.026 0.000 2.918 262 T HA 0.398 4.748 4.350 -0.000 0.000 0.302 262 T C 0.315 175.004 174.700 -0.018 0.000 1.045 262 T CA -0.448 61.636 62.100 -0.026 0.000 1.114 262 T CB 1.055 69.904 68.868 -0.030 0.000 0.965 262 T HN 0.479 nan 8.240 nan 0.000 0.540 263 R N 1.453 121.943 120.500 -0.015 0.000 2.892 263 R HA 0.580 4.920 4.340 -0.000 0.000 0.265 263 R C -0.898 175.399 176.300 -0.005 0.000 1.025 263 R CA -1.025 55.069 56.100 -0.010 0.000 0.982 263 R CB 1.458 31.752 30.300 -0.011 0.000 1.185 263 R HN 0.724 nan 8.270 nan 0.000 0.484 264 K N 0.700 121.097 120.400 -0.004 0.000 2.156 264 K HA 0.509 4.829 4.320 -0.000 0.000 0.250 264 K C -1.144 175.454 176.600 -0.003 0.000 0.955 264 K CA -0.718 55.568 56.287 -0.001 0.000 0.855 264 K CB 2.343 34.842 32.500 -0.003 0.000 1.101 264 K HN 0.723 nan 8.250 nan 0.000 0.434 265 T N -0.748 113.805 114.554 -0.002 0.000 2.802 265 T HA 0.281 4.631 4.350 -0.000 0.000 0.311 265 T C -1.086 173.605 174.700 -0.016 0.000 1.405 265 T CA -0.801 61.295 62.100 -0.007 0.000 1.016 265 T CB 1.469 70.335 68.868 -0.004 0.000 1.352 265 T HN 0.189 nan 8.240 nan 0.000 0.498 266 V N 1.637 121.538 119.914 -0.022 0.000 2.459 266 V HA 0.591 4.711 4.120 -0.000 0.000 0.295 266 V C 0.213 176.282 176.094 -0.041 0.000 1.029 266 V CA -0.900 61.379 62.300 -0.035 0.000 0.874 266 V CB 1.759 33.563 31.823 -0.032 0.000 0.985 266 V HN 0.813 nan 8.190 nan 0.000 0.438 267 V N 5.079 124.955 119.914 -0.063 0.000 2.470 267 V HA 0.319 4.439 4.120 -0.000 0.000 0.276 267 V C 1.133 177.193 176.094 -0.057 0.000 1.040 267 V CA 0.939 63.200 62.300 -0.065 0.000 1.008 267 V CB 1.383 33.144 31.823 -0.104 0.000 0.990 267 V HN 1.125 nan 8.190 nan 0.000 0.477 268 T N 2.772 117.302 114.554 -0.040 0.000 3.215 268 T HA 0.600 4.950 4.350 -0.000 0.000 0.271 268 T C 0.356 175.036 174.700 -0.033 0.000 1.012 268 T CA 0.212 62.291 62.100 -0.035 0.000 0.899 268 T CB -0.477 68.376 68.868 -0.025 0.000 1.089 268 T HN 1.485 nan 8.240 nan 0.000 0.552 269 G N 0.153 108.929 108.800 -0.039 0.000 2.691 269 G HA2 0.520 4.480 3.960 -0.000 0.000 0.298 269 G HA3 0.520 4.480 3.960 -0.000 0.000 0.298 269 G C -1.957 172.915 174.900 -0.046 0.000 1.471 269 G CA -0.579 44.499 45.100 -0.036 0.000 0.912 269 G HN 0.378 nan 8.290 nan 0.000 0.553 270 V N 1.274 121.158 119.914 -0.050 0.000 2.655 270 V HA 0.659 4.779 4.120 -0.000 0.000 0.301 270 V C -0.499 175.556 176.094 -0.065 0.000 1.082 270 V CA -0.733 61.530 62.300 -0.062 0.000 0.899 270 V CB 1.596 33.374 31.823 -0.074 0.000 1.014 270 V HN 0.874 nan 8.190 nan 0.000 0.429 271 E N 3.638 123.789 120.200 -0.082 0.000 2.429 271 E HA 0.681 5.031 4.350 -0.000 0.000 0.276 271 E C -1.243 175.262 176.600 -0.159 0.000 0.953 271 E CA -0.984 55.360 56.400 -0.093 0.000 0.787 271 E CB 3.287 32.948 29.700 -0.066 0.000 1.307 271 E HN 0.606 nan 8.360 nan 0.000 0.458 272 M N 2.176 121.664 119.600 -0.188 0.000 2.090 272 M HA 0.265 4.745 4.480 -0.000 0.000 0.277 272 M C -1.313 174.948 176.300 -0.064 0.000 0.935 272 M CA -0.196 54.927 55.300 -0.295 0.000 0.966 272 M CB 0.753 32.962 32.600 -0.652 0.000 1.635 272 M HN 0.596 nan 8.290 nan 0.000 0.446 273 H N 4.121 123.165 119.070 -0.043 0.000 2.748 273 H HA -0.140 4.416 4.556 -0.000 0.000 0.322 273 H C -0.138 175.203 175.328 0.021 0.000 1.208 273 H CA 1.168 57.231 56.048 0.025 0.000 1.151 273 H CB -1.097 28.734 29.762 0.116 0.000 1.505 273 H HN 0.945 nan 8.280 nan 0.000 0.429 274 R N -1.428 119.092 120.500 0.033 0.000 3.641 274 R HA -0.197 4.143 4.340 -0.000 0.000 0.286 274 R C -0.259 176.069 176.300 0.046 0.000 1.153 274 R CA 1.463 57.572 56.100 0.015 0.000 0.775 274 R CB -0.778 29.533 30.300 0.019 0.000 1.215 274 R HN 0.440 nan 8.270 nan 0.000 0.474 275 K N -0.229 120.208 120.400 0.061 0.000 2.464 275 K HA 0.291 4.611 4.320 -0.000 0.000 0.253 275 K C -0.329 176.308 176.600 0.062 0.000 0.933 275 K CA -0.721 55.620 56.287 0.090 0.000 0.801 275 K CB 2.119 34.737 32.500 0.197 0.000 1.271 275 K HN -0.123 nan 8.250 nan 0.000 0.430 276 T N 2.320 116.905 114.554 0.053 0.000 2.928 276 T HA 0.115 4.465 4.350 -0.000 0.000 0.305 276 T C -0.422 174.307 174.700 0.047 0.000 1.035 276 T CA 0.113 62.231 62.100 0.030 0.000 1.145 276 T CB 0.152 69.033 68.868 0.021 0.000 0.963 276 T HN 0.238 nan 8.240 nan 0.000 0.545 277 L N 3.134 124.356 121.223 -0.001 0.000 2.386 277 L HA 0.347 4.687 4.340 -0.000 0.000 0.271 277 L C 1.090 177.949 176.870 -0.018 0.000 0.993 277 L CA -0.406 54.427 54.840 -0.011 0.000 0.819 277 L CB 1.918 43.921 42.059 -0.093 0.000 1.294 277 L HN 0.496 nan 8.230 nan 0.000 0.414 278 Q N 1.791 121.588 119.800 -0.005 0.000 1.990 278 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 278 Q C -0.105 175.873 176.000 -0.037 0.000 0.980 278 Q CA 1.346 57.139 55.803 -0.016 0.000 0.832 278 Q CB 0.186 28.919 28.738 -0.007 0.000 0.897 278 Q HN 0.686 nan 8.270 nan 0.000 0.427 279 E N -0.492 119.686 120.200 -0.038 0.000 2.274 279 E HA 0.462 4.812 4.350 -0.000 0.000 0.269 279 E C -0.979 175.587 176.600 -0.056 0.000 0.891 279 E CA -0.389 55.979 56.400 -0.054 0.000 0.784 279 E CB 1.418 31.093 29.700 -0.041 0.000 1.225 279 E HN 0.162 nan 8.360 nan 0.000 0.412 280 G N 4.312 113.070 108.800 -0.071 0.000 2.476 280 G HA2 0.540 4.500 3.960 -0.000 0.000 0.269 280 G HA3 0.540 4.500 3.960 -0.000 0.000 0.269 280 G C 0.070 174.965 174.900 -0.008 0.000 1.195 280 G CA -0.456 44.608 45.100 -0.060 0.000 0.843 280 G HN 0.603 nan 8.290 nan 0.000 0.545 281 I N -1.587 118.987 120.570 0.007 0.000 3.264 281 I HA 0.805 4.975 4.170 -0.000 0.000 0.315 281 I C 0.391 176.550 176.117 0.070 0.000 1.154 281 I CA -1.695 59.636 61.300 0.052 0.000 0.962 281 I CB 1.916 39.937 38.000 0.035 0.000 1.265 281 I HN 0.626 nan 8.210 nan 0.000 0.463 282 A N 1.664 124.534 122.820 0.084 0.000 2.561 282 A HA 0.430 4.750 4.320 -0.000 0.000 0.251 282 A C 1.193 178.823 177.584 0.077 0.000 1.062 282 A CA 1.029 53.109 52.037 0.071 0.000 0.761 282 A CB -1.213 17.823 19.000 0.059 0.000 0.986 282 A HN 1.922 nan 8.150 nan 0.000 0.510 283 G N 2.255 111.109 108.800 0.089 0.000 2.278 283 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.210 283 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.210 283 G C -0.125 174.883 174.900 0.180 0.000 1.000 283 G CA 0.112 45.303 45.100 0.152 0.000 0.635 283 G HN 0.770 nan 8.290 nan 0.000 0.495 284 D N 0.677 121.101 120.400 0.039 0.000 2.345 284 D HA 0.321 4.961 4.640 -0.000 0.000 0.247 284 D C 0.166 176.458 176.300 -0.013 0.000 1.108 284 D CA 0.004 53.949 54.000 -0.093 0.000 0.894 284 D CB 1.096 41.781 40.800 -0.192 0.000 1.203 284 D HN 0.421 nan 8.370 nan 0.000 0.430 285 N N 1.266 119.956 118.700 -0.017 0.000 2.439 285 N HA 0.319 5.059 4.740 -0.000 0.000 0.249 285 N C -0.348 175.085 175.510 -0.128 0.000 1.003 285 N CA -0.606 52.446 53.050 0.002 0.000 0.942 285 N CB 0.683 39.213 38.487 0.071 0.000 1.115 285 N HN 0.230 nan 8.380 nan 0.000 0.505 286 V N 0.888 120.745 119.914 -0.096 0.000 3.240 286 V HA 0.939 5.059 4.120 -0.000 0.000 0.306 286 V C 0.380 176.423 176.094 -0.085 0.000 1.227 286 V CA -0.716 61.511 62.300 -0.123 0.000 1.047 286 V CB 1.188 32.970 31.823 -0.070 0.000 1.203 286 V HN 0.521 nan 8.190 nan 0.000 0.471 287 G N 0.106 108.864 108.800 -0.070 0.000 2.638 287 G HA2 0.712 4.672 3.960 -0.000 0.000 0.302 287 G HA3 0.712 4.672 3.960 -0.000 0.000 0.302 287 G C -1.595 173.296 174.900 -0.015 0.000 1.365 287 G CA -0.785 44.298 45.100 -0.028 0.000 0.987 287 G HN 0.806 nan 8.290 nan 0.000 0.495 288 L N 1.387 122.618 121.223 0.012 0.000 2.401 288 L HA 0.535 4.875 4.340 -0.000 0.000 0.266 288 L C -0.986 175.889 176.870 0.009 0.000 0.991 288 L CA -1.006 53.834 54.840 -0.000 0.000 0.818 288 L CB 2.405 44.471 42.059 0.011 0.000 1.321 288 L HN 0.396 nan 8.230 nan 0.000 0.413 289 L N 3.165 124.385 121.223 -0.006 0.000 2.322 289 L HA 0.602 4.942 4.340 -0.000 0.000 0.279 289 L C -1.024 175.843 176.870 -0.005 0.000 1.036 289 L CA -0.010 54.830 54.840 0.000 0.000 0.807 289 L CB 1.465 43.519 42.059 -0.008 0.000 1.226 289 L HN 0.401 nan 8.230 nan 0.000 0.433 290 L N 4.764 125.988 121.223 0.001 0.000 2.343 290 L HA 0.521 4.861 4.340 -0.000 0.000 0.278 290 L C 0.059 176.926 176.870 -0.004 0.000 0.996 290 L CA -0.673 54.165 54.840 -0.003 0.000 0.831 290 L CB 1.517 43.578 42.059 0.004 0.000 1.232 290 L HN 0.518 nan 8.230 nan 0.000 0.413 291 R N 2.962 123.456 120.500 -0.010 0.000 2.633 291 R HA 0.143 4.483 4.340 -0.000 0.000 0.357 291 R C 0.727 177.023 176.300 -0.007 0.000 0.923 291 R CA 0.925 57.019 56.100 -0.009 0.000 1.046 291 R CB -0.210 30.082 30.300 -0.013 0.000 0.924 291 R HN 0.900 nan 8.270 nan 0.000 0.413 292 G N 3.166 111.963 108.800 -0.005 0.000 2.274 292 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.251 292 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.251 292 G C -0.426 174.472 174.900 -0.004 0.000 0.836 292 G CA 0.316 45.414 45.100 -0.004 0.000 1.246 292 G HN 0.805 nan 8.290 nan 0.000 0.355 293 V N -0.757 119.156 119.914 -0.002 0.000 2.711 293 V HA 0.901 5.021 4.120 -0.000 0.000 0.304 293 V C 0.266 176.359 176.094 -0.002 0.000 1.097 293 V CA -0.221 62.077 62.300 -0.003 0.000 0.906 293 V CB 1.328 33.149 31.823 -0.003 0.000 1.015 293 V HN 1.470 nan 8.190 nan 0.000 0.427 294 S N 4.084 119.781 115.700 -0.005 0.000 2.686 294 S HA 0.503 4.973 4.470 -0.000 0.000 0.270 294 S C 0.958 175.554 174.600 -0.008 0.000 1.194 294 S CA -0.292 57.905 58.200 -0.004 0.000 0.990 294 S CB 1.464 64.661 63.200 -0.005 0.000 1.029 294 S HN 0.908 nan 8.310 nan 0.000 0.560 295 R N 0.718 121.213 120.500 -0.009 0.000 2.081 295 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 295 R C 1.920 178.205 176.300 -0.024 0.000 1.131 295 R CA 1.642 57.731 56.100 -0.019 0.000 0.960 295 R CB -0.442 29.847 30.300 -0.018 0.000 0.856 295 R HN 0.773 nan 8.270 nan 0.000 0.436 296 E N 0.099 120.288 120.200 -0.019 0.000 2.331 296 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 296 E C 0.931 177.519 176.600 -0.021 0.000 1.008 296 E CA 1.087 57.474 56.400 -0.020 0.000 0.843 296 E CB 0.035 29.726 29.700 -0.016 0.000 0.761 296 E HN 0.602 nan 8.360 nan 0.000 0.507 297 E N 0.226 120.415 120.200 -0.019 0.000 2.498 297 E HA 0.103 4.453 4.350 -0.000 0.000 0.203 297 E C -0.130 176.457 176.600 -0.022 0.000 1.013 297 E CA 0.016 56.404 56.400 -0.019 0.000 0.927 297 E CB 1.133 30.825 29.700 -0.014 0.000 1.012 297 E HN -0.059 nan 8.360 nan 0.000 0.482 298 V N 2.033 121.932 119.914 -0.026 0.000 2.686 298 V HA 0.388 4.508 4.120 -0.000 0.000 0.306 298 V C -0.537 175.530 176.094 -0.045 0.000 1.065 298 V CA -0.978 61.304 62.300 -0.030 0.000 0.894 298 V CB 1.657 33.466 31.823 -0.023 0.000 1.004 298 V HN 0.200 nan 8.190 nan 0.000 0.424 299 E N 2.752 122.922 120.200 -0.049 0.000 2.392 299 E HA 0.481 4.831 4.350 -0.000 0.000 0.279 299 E C -0.849 175.715 176.600 -0.060 0.000 0.964 299 E CA -1.201 55.162 56.400 -0.062 0.000 0.777 299 E CB 2.144 31.811 29.700 -0.055 0.000 1.249 299 E HN 0.528 nan 8.360 nan 0.000 0.449 300 R N 0.388 120.845 120.500 -0.071 0.000 2.523 300 R HA 0.108 4.448 4.340 -0.000 0.000 0.281 300 R C 0.661 176.936 176.300 -0.042 0.000 0.969 300 R CA 2.242 58.307 56.100 -0.059 0.000 1.093 300 R CB -0.276 29.987 30.300 -0.062 0.000 0.917 300 R HN 0.959 nan 8.270 nan 0.000 0.408 301 G N 2.633 111.416 108.800 -0.030 0.000 2.316 301 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.203 301 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.203 301 G C -0.097 174.780 174.900 -0.038 0.000 0.999 301 G CA 0.102 45.187 45.100 -0.025 0.000 0.649 301 G HN 0.630 nan 8.290 nan 0.000 0.489 302 Q N -0.224 119.549 119.800 -0.044 0.000 2.173 302 Q HA 0.774 5.114 4.340 -0.000 0.000 0.186 302 Q C -0.478 175.489 176.000 -0.056 0.000 1.018 302 Q CA -0.723 55.048 55.803 -0.054 0.000 1.064 302 Q CB 1.899 30.608 28.738 -0.049 0.000 1.130 302 Q HN 0.277 nan 8.270 nan 0.000 0.553 303 V N 0.771 120.646 119.914 -0.065 0.000 2.841 303 V HA 0.373 4.493 4.120 -0.000 0.000 0.310 303 V C -0.888 175.168 176.094 -0.063 0.000 1.090 303 V CA -0.755 61.497 62.300 -0.079 0.000 0.930 303 V CB 1.967 33.727 31.823 -0.106 0.000 1.014 303 V HN 0.502 nan 8.190 nan 0.000 0.425 304 L N 3.851 125.034 121.223 -0.065 0.000 2.309 304 L HA 0.926 5.266 4.340 -0.000 0.000 0.282 304 L C 0.210 177.061 176.870 -0.031 0.000 1.036 304 L CA -0.132 54.728 54.840 0.034 0.000 0.806 304 L CB 1.570 43.743 42.059 0.190 0.000 1.220 304 L HN 0.859 nan 8.230 nan 0.000 0.429 305 A N 3.187 126.064 122.820 0.095 0.000 2.529 305 A HA 0.451 4.771 4.320 -0.000 0.000 0.296 305 A C -1.186 176.529 177.584 0.218 0.000 1.205 305 A CA -0.764 51.330 52.037 0.094 0.000 0.671 305 A CB 1.349 20.316 19.000 -0.054 0.000 1.301 305 A HN 0.612 nan 8.150 nan 0.000 0.450 306 K N 0.418 120.931 120.400 0.188 0.000 2.448 306 K HA 0.300 4.620 4.320 -0.000 0.000 0.278 306 K C -2.446 174.193 176.600 0.065 0.000 1.009 306 K CA -1.064 55.304 56.287 0.135 0.000 0.995 306 K CB 0.215 32.777 32.500 0.103 0.000 0.917 306 K HN 0.233 nan 8.250 nan 0.000 0.481 307 P HA 0.010 nan 4.420 nan 0.000 0.267 307 P C 0.031 177.338 177.300 0.011 0.000 1.205 307 P CA 0.903 64.017 63.100 0.022 0.000 0.765 307 P CB 0.830 32.539 31.700 0.015 0.000 0.828 308 G N 3.027 111.827 108.800 0.000 0.000 2.175 308 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.265 308 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.265 308 G C 1.180 176.074 174.900 -0.010 0.000 0.979 308 G CA 0.770 45.866 45.100 -0.007 0.000 0.663 308 G HN 0.583 nan 8.290 nan 0.000 0.533 309 S N -1.170 114.526 115.700 -0.007 0.000 2.496 309 S HA 0.464 4.934 4.470 -0.000 0.000 0.224 309 S C 0.933 175.511 174.600 -0.037 0.000 0.996 309 S CA 0.554 58.746 58.200 -0.012 0.000 0.927 309 S CB 0.407 63.606 63.200 -0.001 0.000 0.774 309 S HN 0.535 nan 8.310 nan 0.000 0.524 310 I N 2.384 122.923 120.570 -0.052 0.000 2.582 310 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 310 I C -0.897 175.147 176.117 -0.122 0.000 1.066 310 I CA -0.609 60.636 61.300 -0.093 0.000 1.053 310 I CB 2.480 40.415 38.000 -0.108 0.000 1.241 310 I HN 0.179 nan 8.210 nan 0.000 0.421 311 T N 3.525 117.966 114.554 -0.188 0.000 2.758 311 T HA 0.525 4.875 4.350 -0.000 0.000 0.285 311 T C -2.626 171.756 174.700 -0.531 0.000 0.981 311 T CA -1.996 59.952 62.100 -0.254 0.000 0.965 311 T CB 1.301 70.115 68.868 -0.090 0.000 0.927 311 T HN 0.214 nan 8.240 nan 0.000 0.448 312 P HA 0.447 nan 4.420 nan 0.000 0.274 312 P C -0.647 176.512 177.300 -0.235 0.000 1.237 312 P CA -0.315 62.599 63.100 -0.312 0.000 0.793 312 P CB 0.571 32.185 31.700 -0.143 0.000 0.977 313 H N -0.709 118.282 119.070 -0.130 0.000 2.941 313 H HA 0.504 5.060 4.556 -0.000 0.000 0.344 313 H C 0.696 175.961 175.328 -0.105 0.000 1.235 313 H CA -0.412 55.572 56.048 -0.108 0.000 1.149 313 H CB 1.490 31.181 29.762 -0.118 0.000 1.885 313 H HN 0.364 nan 8.280 nan 0.000 0.558 314 T N -2.809 111.795 114.554 0.084 0.000 3.051 314 T HA 0.329 4.679 4.350 -0.000 0.000 0.254 314 T C 0.293 175.021 174.700 0.046 0.000 0.916 314 T CA -0.177 61.940 62.100 0.028 0.000 0.894 314 T CB 1.145 70.009 68.868 -0.007 0.000 1.251 314 T HN 0.176 nan 8.240 nan 0.000 0.517 315 K N 1.278 121.704 120.400 0.043 0.000 2.316 315 K HA 0.721 5.041 4.320 -0.000 0.000 0.251 315 K C -1.658 175.007 176.600 0.108 0.000 0.934 315 K CA -0.961 55.319 56.287 -0.012 0.000 0.802 315 K CB 2.303 34.764 32.500 -0.065 0.000 1.171 315 K HN 0.359 nan 8.250 nan 0.000 0.426 316 F N -1.473 118.429 119.950 -0.080 0.000 2.741 316 F HA 0.433 4.960 4.527 -0.000 0.000 0.311 316 F C -0.972 174.838 175.800 0.016 0.000 1.149 316 F CA -1.258 56.716 58.000 -0.043 0.000 0.930 316 F CB 1.049 40.021 39.000 -0.046 0.000 1.312 316 F HN 0.326 nan 8.300 nan 0.000 0.450 317 E N 0.915 121.225 120.200 0.183 0.000 2.277 317 E HA 0.785 5.135 4.350 -0.000 0.000 0.274 317 E C -1.120 175.673 176.600 0.321 0.000 1.022 317 E CA -0.804 55.678 56.400 0.137 0.000 0.853 317 E CB 1.712 31.481 29.700 0.115 0.000 1.086 317 E HN 0.993 nan 8.360 nan 0.000 0.397 318 A N 2.155 125.109 122.820 0.224 0.000 2.589 318 A HA 0.455 4.775 4.320 -0.000 0.000 0.296 318 A C -1.141 176.494 177.584 0.085 0.000 1.062 318 A CA -0.678 51.565 52.037 0.344 0.000 0.686 318 A CB 1.829 21.247 19.000 0.696 0.000 1.282 318 A HN 0.440 nan 8.150 nan 0.000 0.404 319 S N 1.052 116.805 115.700 0.088 0.000 2.457 319 S HA 0.720 5.190 4.470 -0.000 0.000 0.289 319 S C -0.451 174.119 174.600 -0.049 0.000 1.163 319 S CA -0.317 57.873 58.200 -0.015 0.000 1.078 319 S CB 0.406 63.615 63.200 0.015 0.000 0.987 319 S HN 1.295 nan 8.310 nan 0.000 0.482 320 V N 4.269 124.115 119.914 -0.113 0.000 3.102 320 V HA 0.566 4.686 4.120 -0.000 0.000 0.312 320 V C -1.376 174.764 176.094 0.077 0.000 1.135 320 V CA -0.987 61.284 62.300 -0.049 0.000 1.022 320 V CB 1.900 33.667 31.823 -0.094 0.000 1.056 320 V HN 0.892 nan 8.190 nan 0.000 0.436 321 Y N 2.531 122.837 120.300 0.009 0.000 2.350 321 Y HA 0.687 5.237 4.550 -0.000 0.000 0.338 321 Y C -0.858 175.104 175.900 0.105 0.000 0.961 321 Y CA -1.088 57.041 58.100 0.049 0.000 1.100 321 Y CB 1.357 39.832 38.460 0.024 0.000 1.179 321 Y HN 0.448 nan 8.280 nan 0.000 0.454 322 I N 7.605 127.718 120.570 -0.761 0.000 2.315 322 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 322 I C 0.054 175.697 176.117 -0.791 0.000 1.006 322 I CA -0.555 60.461 61.300 -0.474 0.000 1.265 322 I CB 0.917 38.864 38.000 -0.090 0.000 1.387 322 I HN 0.644 nan 8.210 nan 0.000 0.475 323 L N 5.901 126.931 121.223 -0.322 0.000 2.482 323 L HA 0.150 4.490 4.340 -0.000 0.000 0.273 323 L C 0.837 177.703 176.870 -0.007 0.000 1.228 323 L CA -0.240 54.578 54.840 -0.038 0.000 0.827 323 L CB 0.098 42.229 42.059 0.120 0.000 1.099 323 L HN 0.517 nan 8.230 nan 0.000 0.494 324 K N 1.101 121.563 120.400 0.103 0.000 2.118 324 K HA 0.114 4.433 4.320 -0.000 0.000 0.264 324 K C 0.744 177.396 176.600 0.088 0.000 1.000 324 K CA -0.611 55.727 56.287 0.085 0.000 0.929 324 K CB 1.416 33.983 32.500 0.111 0.000 1.021 324 K HN 0.406 nan 8.250 nan 0.000 0.463 325 K N 2.202 122.650 120.400 0.081 0.000 2.113 325 K HA -0.274 4.046 4.320 -0.000 0.000 0.208 325 K C 1.706 178.343 176.600 0.063 0.000 1.047 325 K CA 1.868 58.206 56.287 0.086 0.000 0.928 325 K CB 0.137 32.691 32.500 0.089 0.000 0.716 325 K HN 0.670 nan 8.250 nan 0.000 0.446 326 E N 0.777 121.015 120.200 0.063 0.000 2.106 326 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 326 E C 0.534 177.181 176.600 0.078 0.000 0.984 326 E CA 1.076 57.510 56.400 0.057 0.000 0.806 326 E CB 0.111 29.844 29.700 0.054 0.000 0.750 326 E HN 0.431 nan 8.360 nan 0.000 0.458 327 E N -0.719 119.548 120.200 0.112 0.000 2.359 327 E HA 0.114 4.464 4.350 -0.000 0.000 0.187 327 E C 0.586 177.251 176.600 0.109 0.000 1.081 327 E CA 0.252 56.743 56.400 0.151 0.000 0.929 327 E CB 0.353 30.199 29.700 0.242 0.000 1.086 327 E HN 0.504 nan 8.360 nan 0.000 0.462 328 G N 0.806 109.651 108.800 0.075 0.000 2.184 328 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.264 328 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.264 328 G C 0.679 175.614 174.900 0.057 0.000 0.975 328 G CA -0.064 45.068 45.100 0.053 0.000 0.642 328 G HN 0.533 nan 8.290 nan 0.000 0.536 329 G N -0.455 108.388 108.800 0.073 0.000 2.468 329 G HA2 0.523 4.483 3.960 -0.000 0.000 0.264 329 G HA3 0.523 4.483 3.960 -0.000 0.000 0.264 329 G C 0.569 175.521 174.900 0.086 0.000 1.460 329 G CA -0.087 45.053 45.100 0.066 0.000 1.060 329 G HN 0.578 nan 8.290 nan 0.000 0.543 330 R N -1.660 118.881 120.500 0.068 0.000 2.652 330 R HA 0.384 4.724 4.340 -0.000 0.000 0.272 330 R C 0.044 176.411 176.300 0.111 0.000 1.162 330 R CA 0.158 56.292 56.100 0.057 0.000 1.199 330 R CB 0.285 30.565 30.300 -0.033 0.000 1.166 330 R HN 0.861 nan 8.270 nan 0.000 0.597 331 H N -2.819 116.242 119.070 -0.014 0.000 2.885 331 H HA 0.293 4.849 4.556 -0.000 0.000 0.237 331 H C -1.107 174.201 175.328 -0.033 0.000 1.229 331 H CA -0.525 55.513 56.048 -0.017 0.000 0.947 331 H CB 0.382 30.140 29.762 -0.008 0.000 2.223 331 H HN 0.586 nan 8.280 nan 0.000 0.628 332 T N -2.898 111.503 114.554 -0.254 0.000 2.830 332 T HA 0.618 4.968 4.350 -0.000 0.000 0.322 332 T C 0.261 174.817 174.700 -0.241 0.000 1.501 332 T CA -0.495 61.455 62.100 -0.251 0.000 1.036 332 T CB 1.456 70.113 68.868 -0.352 0.000 1.379 332 T HN 0.464 nan 8.240 nan 0.000 0.493 333 G N 0.241 108.873 108.800 -0.281 0.000 2.557 333 G HA2 0.750 4.710 3.960 -0.000 0.000 0.292 333 G HA3 0.750 4.710 3.960 -0.000 0.000 0.292 333 G C -0.881 173.631 174.900 -0.647 0.000 1.237 333 G CA -0.947 43.898 45.100 -0.424 0.000 0.978 333 G HN 1.107 nan 8.290 nan 0.000 0.498 334 F N -2.717 116.734 119.950 -0.832 0.000 2.685 334 F HA 0.834 5.361 4.527 -0.000 0.000 0.315 334 F C -1.482 173.749 175.800 -0.947 0.000 1.126 334 F CA -1.924 55.389 58.000 -1.144 0.000 0.950 334 F CB 1.295 39.609 39.000 -1.143 0.000 1.360 334 F HN 0.373 nan 8.300 nan 0.000 0.469 335 F N -1.311 118.690 119.950 0.086 0.000 2.814 335 F HA 0.674 5.201 4.527 -0.000 0.000 0.353 335 F C 0.297 176.190 175.800 0.155 0.000 1.177 335 F CA -1.660 56.355 58.000 0.026 0.000 1.036 335 F CB 0.406 39.400 39.000 -0.010 0.000 1.455 335 F HN 0.500 nan 8.300 nan 0.000 0.520 336 T N 0.656 115.399 114.554 0.315 0.000 2.937 336 T HA 0.377 4.727 4.350 -0.000 0.000 0.316 336 T C 0.910 175.736 174.700 0.210 0.000 1.079 336 T CA 1.630 63.843 62.100 0.189 0.000 1.131 336 T CB 0.106 69.044 68.868 0.117 0.000 1.000 336 T HN 1.120 nan 8.240 nan 0.000 0.549 337 G N 1.581 110.473 108.800 0.153 0.000 2.213 337 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.226 337 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.226 337 G C -0.013 174.990 174.900 0.171 0.000 0.992 337 G CA -0.207 44.976 45.100 0.137 0.000 0.632 337 G HN 0.750 nan 8.290 nan 0.000 0.511 338 Y N 3.556 123.865 120.300 0.015 0.000 2.526 338 Y HA 0.493 5.043 4.550 -0.000 0.000 0.330 338 Y C 1.043 176.894 175.900 -0.081 0.000 1.156 338 Y CA -0.586 57.466 58.100 -0.080 0.000 1.419 338 Y CB 0.377 38.702 38.460 -0.224 0.000 1.250 338 Y HN 0.471 nan 8.280 nan 0.000 0.540 339 R N 7.582 127.888 120.500 -0.323 0.000 2.607 339 R HA 0.462 4.802 4.340 -0.000 0.000 0.278 339 R C -3.258 172.799 176.300 -0.404 0.000 1.637 339 R CA -1.673 54.248 56.100 -0.299 0.000 1.325 339 R CB 1.393 31.640 30.300 -0.089 0.000 1.211 339 R HN 0.338 nan 8.270 nan 0.000 0.565 340 P HA 0.284 nan 4.420 nan 0.000 0.304 340 P C -1.053 176.106 177.300 -0.236 0.000 1.310 340 P CA -0.705 62.072 63.100 -0.538 0.000 0.796 340 P CB 1.029 32.201 31.700 -0.880 0.000 1.297 341 Q N -0.683 118.984 119.800 -0.222 0.000 2.256 341 Q HA 0.532 4.872 4.340 -0.000 0.000 0.257 341 Q C -1.074 174.836 176.000 -0.151 0.000 0.936 341 Q CA 0.022 55.792 55.803 -0.055 0.000 0.903 341 Q CB 0.717 29.446 28.738 -0.015 0.000 1.263 341 Q HN 0.263 nan 8.270 nan 0.000 0.440 342 F N 1.787 121.728 119.950 -0.015 0.000 2.427 342 F HA 0.389 4.916 4.527 -0.000 0.000 0.346 342 F C -0.719 174.926 175.800 -0.259 0.000 1.120 342 F CA -0.842 57.130 58.000 -0.047 0.000 1.033 342 F CB 0.743 39.691 39.000 -0.087 0.000 1.126 342 F HN 0.418 nan 8.300 nan 0.000 0.462 343 Y N 3.487 123.678 120.300 -0.181 0.000 2.342 343 Y HA 0.527 5.077 4.550 -0.000 0.000 0.338 343 Y C -0.897 174.865 175.900 -0.229 0.000 0.965 343 Y CA -1.163 56.878 58.100 -0.099 0.000 1.159 343 Y CB 0.700 39.136 38.460 -0.039 0.000 1.157 343 Y HN 0.341 nan 8.280 nan 0.000 0.486 344 F N 2.605 122.672 119.950 0.195 0.000 2.493 344 F HA 0.611 5.138 4.527 -0.000 0.000 0.329 344 F C 0.761 176.619 175.800 0.098 0.000 1.126 344 F CA -1.487 56.604 58.000 0.152 0.000 0.937 344 F CB 1.514 40.538 39.000 0.041 0.000 1.146 344 F HN 0.502 nan 8.300 nan 0.000 0.442 345 R N 0.069 120.721 120.500 0.254 0.000 3.793 345 R HA -0.277 4.063 4.340 -0.000 0.000 0.464 345 R C 1.457 177.842 176.300 0.142 0.000 0.241 345 R CA 2.406 58.600 56.100 0.156 0.000 1.464 345 R CB -1.580 28.788 30.300 0.113 0.000 0.954 345 R HN 0.820 nan 8.270 nan 0.000 0.583 346 T N -1.161 113.455 114.554 0.102 0.000 3.107 346 T HA 0.113 4.463 4.350 -0.000 0.000 0.249 346 T C 0.609 175.354 174.700 0.076 0.000 1.096 346 T CA 0.642 62.791 62.100 0.082 0.000 1.012 346 T CB 0.017 68.912 68.868 0.044 0.000 0.977 346 T HN 0.433 nan 8.240 nan 0.000 0.527 347 T N 3.937 118.551 114.554 0.100 0.000 2.909 347 T HA 0.478 4.827 4.350 -0.000 0.000 0.289 347 T C -0.708 174.016 174.700 0.040 0.000 1.005 347 T CA -0.763 61.383 62.100 0.077 0.000 1.084 347 T CB 1.168 70.113 68.868 0.129 0.000 0.975 347 T HN 0.555 nan 8.240 nan 0.000 0.509 348 D N 0.128 120.472 120.400 -0.093 0.000 2.890 348 D HA 0.431 5.071 4.640 -0.000 0.000 0.233 348 D C -1.203 174.987 176.300 -0.184 0.000 1.306 348 D CA -0.654 53.111 54.000 -0.391 0.000 0.929 348 D CB 1.212 41.507 40.800 -0.842 0.000 1.512 348 D HN 0.391 nan 8.370 nan 0.000 0.568 349 V N 0.213 120.099 119.914 -0.046 0.000 2.888 349 V HA 0.516 4.636 4.120 -0.000 0.000 0.309 349 V C 0.544 176.704 176.094 0.110 0.000 1.114 349 V CA -0.926 61.388 62.300 0.023 0.000 0.940 349 V CB 1.509 33.373 31.823 0.068 0.000 1.021 349 V HN 0.600 nan 8.190 nan 0.000 0.426 350 T N 2.786 117.377 114.554 0.061 0.000 2.930 350 T HA 0.551 4.901 4.350 -0.000 0.000 0.306 350 T C 0.452 175.224 174.700 0.120 0.000 1.045 350 T CA 0.818 62.979 62.100 0.102 0.000 1.134 350 T CB 0.878 69.760 68.868 0.023 0.000 0.961 350 T HN 1.267 nan 8.240 nan 0.000 0.545 351 G N 0.956 109.883 108.800 0.213 0.000 2.660 351 G HA2 0.590 4.550 3.960 -0.000 0.000 0.294 351 G HA3 0.590 4.550 3.960 -0.000 0.000 0.294 351 G C -1.387 173.548 174.900 0.058 0.000 1.369 351 G CA -0.527 44.581 45.100 0.012 0.000 0.912 351 G HN 0.671 nan 8.290 nan 0.000 0.479 352 V N 0.881 120.760 119.914 -0.059 0.000 2.427 352 V HA 0.441 4.561 4.120 -0.000 0.000 0.286 352 V C 0.308 176.371 176.094 -0.050 0.000 1.034 352 V CA -0.569 61.707 62.300 -0.039 0.000 0.893 352 V CB 1.510 33.311 31.823 -0.038 0.000 0.982 352 V HN 0.592 nan 8.190 nan 0.000 0.452 353 V N 5.784 125.685 119.914 -0.022 0.000 2.686 353 V HA 0.562 4.682 4.120 -0.000 0.000 0.295 353 V C 0.203 176.274 176.094 -0.038 0.000 1.057 353 V CA -0.745 61.511 62.300 -0.073 0.000 1.012 353 V CB 1.241 32.969 31.823 -0.158 0.000 1.006 353 V HN 0.765 nan 8.190 nan 0.000 0.477 354 R N 3.676 124.144 120.500 -0.053 0.000 2.680 354 R HA 0.409 4.749 4.340 -0.000 0.000 0.278 354 R C -1.161 175.170 176.300 0.053 0.000 1.582 354 R CA -0.526 55.579 56.100 0.009 0.000 1.177 354 R CB 1.235 31.540 30.300 0.008 0.000 1.232 354 R HN 0.618 nan 8.270 nan 0.000 0.528 355 L N 3.703 124.954 121.223 0.046 0.000 2.483 355 L HA 0.185 4.525 4.340 -0.000 0.000 0.276 355 L C -1.516 175.420 176.870 0.110 0.000 1.213 355 L CA -1.219 53.684 54.840 0.105 0.000 0.843 355 L CB -0.161 41.942 42.059 0.074 0.000 1.107 355 L HN 0.180 nan 8.230 nan 0.000 0.487 356 P HA 0.043 nan 4.420 nan 0.000 0.276 356 P C -1.056 176.283 177.300 0.064 0.000 1.244 356 P CA -0.637 62.520 63.100 0.095 0.000 0.801 356 P CB 0.601 32.364 31.700 0.105 0.000 1.006 357 Q N 0.467 120.295 119.800 0.045 0.000 2.300 357 Q HA 0.269 4.609 4.340 -0.000 0.000 0.280 357 Q C 0.859 176.878 176.000 0.031 0.000 1.033 357 Q CA 1.308 57.129 55.803 0.030 0.000 0.903 357 Q CB -0.330 28.421 28.738 0.022 0.000 1.195 357 Q HN 0.909 nan 8.270 nan 0.000 0.386 358 G N 1.888 110.702 108.800 0.023 0.000 2.131 358 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.201 358 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.201 358 G C -0.530 174.387 174.900 0.028 0.000 1.000 358 G CA -0.162 44.951 45.100 0.022 0.000 0.680 358 G HN 0.588 nan 8.290 nan 0.000 0.514 359 V N -0.347 119.586 119.914 0.032 0.000 2.739 359 V HA 0.370 4.490 4.120 -0.000 0.000 0.293 359 V C 0.485 176.598 176.094 0.032 0.000 1.199 359 V CA -0.151 62.171 62.300 0.037 0.000 0.931 359 V CB 1.605 33.468 31.823 0.067 0.000 1.052 359 V HN 0.306 nan 8.190 nan 0.000 0.441 360 E N 3.727 123.939 120.200 0.021 0.000 2.372 360 E HA 0.324 4.674 4.350 -0.000 0.000 0.201 360 E C 0.335 177.007 176.600 0.121 0.000 0.938 360 E CA 0.251 56.667 56.400 0.027 0.000 0.944 360 E CB 1.096 30.781 29.700 -0.025 0.000 0.937 360 E HN 0.645 nan 8.360 nan 0.000 0.495 361 M N 1.082 120.734 119.600 0.087 0.000 2.221 361 M HA 0.237 4.717 4.480 -0.000 0.000 0.259 361 M C -1.881 174.301 176.300 -0.195 0.000 1.001 361 M CA -0.400 54.974 55.300 0.123 0.000 1.009 361 M CB 1.612 34.473 32.600 0.436 0.000 1.939 361 M HN -0.322 nan 8.290 nan 0.000 0.477 362 V N 5.853 125.436 119.914 -0.552 0.000 2.555 362 V HA 0.328 4.448 4.120 -0.000 0.000 0.286 362 V C 0.341 176.054 176.094 -0.635 0.000 1.044 362 V CA -0.114 61.798 62.300 -0.648 0.000 1.026 362 V CB 1.104 32.331 31.823 -0.995 0.000 0.981 362 V HN 0.828 nan 8.190 nan 0.000 0.480 363 M N 6.396 125.809 119.600 -0.313 0.000 2.537 363 M HA 0.506 4.986 4.480 -0.000 0.000 0.324 363 M C -2.602 173.619 176.300 -0.130 0.000 1.187 363 M CA -3.441 51.740 55.300 -0.198 0.000 0.993 363 M CB 1.002 33.536 32.600 -0.109 0.000 1.666 363 M HN 0.215 nan 8.290 nan 0.000 0.461 364 P HA 0.220 nan 4.420 nan 0.000 0.263 364 P C 0.815 178.081 177.300 -0.057 0.000 1.195 364 P CA 0.979 64.046 63.100 -0.054 0.000 0.762 364 P CB 0.359 32.053 31.700 -0.009 0.000 0.799 365 G N 2.261 110.991 108.800 -0.117 0.000 2.213 365 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.226 365 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.226 365 G C 0.012 174.888 174.900 -0.040 0.000 0.992 365 G CA -0.330 44.748 45.100 -0.036 0.000 0.632 365 G HN 0.472 nan 8.290 nan 0.000 0.511 366 D N 0.608 120.949 120.400 -0.097 0.000 2.377 366 D HA 0.393 5.033 4.640 -0.000 0.000 0.245 366 D C 0.413 176.712 176.300 -0.002 0.000 1.196 366 D CA -0.058 53.926 54.000 -0.027 0.000 0.962 366 D CB 0.294 41.075 40.800 -0.032 0.000 1.127 366 D HN 0.304 nan 8.370 nan 0.000 0.471 367 N N 0.378 119.127 118.700 0.082 0.000 2.804 367 N HA 0.193 4.933 4.740 -0.000 0.000 0.251 367 N C -0.351 175.211 175.510 0.087 0.000 1.250 367 N CA -0.231 52.896 53.050 0.128 0.000 0.820 367 N CB 1.328 39.913 38.487 0.163 0.000 1.156 367 N HN 0.060 nan 8.380 nan 0.000 0.512 368 V N 0.489 120.463 119.914 0.100 0.000 3.781 368 V HA 0.452 4.572 4.120 -0.000 0.000 0.271 368 V C 0.860 176.960 176.094 0.010 0.000 0.951 368 V CA 0.027 62.404 62.300 0.129 0.000 0.896 368 V CB 1.140 33.179 31.823 0.360 0.000 1.224 368 V HN 0.401 nan 8.190 nan 0.000 0.403 369 T N 1.166 115.721 114.554 0.002 0.000 3.767 369 T HA 0.571 4.921 4.350 -0.000 0.000 0.360 369 T C -1.182 173.531 174.700 0.021 0.000 1.181 369 T CA -0.333 61.692 62.100 -0.126 0.000 1.110 369 T CB 0.656 69.527 68.868 0.006 0.000 1.201 369 T HN 0.631 nan 8.240 nan 0.000 0.474 370 F N -0.492 119.542 119.950 0.141 0.000 3.262 370 F HA 0.882 5.409 4.527 -0.000 0.000 0.327 370 F C -0.483 175.332 175.800 0.025 0.000 1.206 370 F CA -1.141 56.916 58.000 0.095 0.000 0.930 370 F CB 0.706 39.785 39.000 0.131 0.000 1.513 370 F HN 0.279 nan 8.300 nan 0.000 0.519 371 T N 1.196 115.970 114.554 0.368 0.000 2.841 371 T HA 0.721 5.071 4.350 -0.000 0.000 0.283 371 T C -1.214 173.416 174.700 -0.117 0.000 1.000 371 T CA -0.505 61.607 62.100 0.020 0.000 0.977 371 T CB 1.892 70.745 68.868 -0.024 0.000 0.979 371 T HN 0.567 nan 8.240 nan 0.000 0.446 372 V N 2.650 122.201 119.914 -0.604 0.000 2.864 372 V HA 0.620 4.740 4.120 -0.000 0.000 0.314 372 V C -0.325 175.410 176.094 -0.599 0.000 1.073 372 V CA -0.912 60.988 62.300 -0.668 0.000 0.956 372 V CB 2.059 33.228 31.823 -1.090 0.000 1.023 372 V HN 0.867 nan 8.190 nan 0.000 0.435 373 E N 2.352 122.340 120.200 -0.354 0.000 2.220 373 E HA 0.568 4.918 4.350 -0.000 0.000 0.256 373 E C -1.447 175.047 176.600 -0.177 0.000 0.881 373 E CA -0.483 55.797 56.400 -0.201 0.000 0.766 373 E CB 1.289 30.911 29.700 -0.130 0.000 1.187 373 E HN 0.611 nan 8.360 nan 0.000 0.419 374 L N 5.367 126.513 121.223 -0.128 0.000 2.395 374 L HA 0.317 4.657 4.340 -0.000 0.000 0.269 374 L C 1.556 178.393 176.870 -0.056 0.000 1.133 374 L CA -0.290 54.494 54.840 -0.093 0.000 0.812 374 L CB 0.915 42.941 42.059 -0.056 0.000 1.125 374 L HN 0.727 nan 8.230 nan 0.000 0.452 375 I N -1.325 119.223 120.570 -0.038 0.000 3.550 375 I HA 0.087 4.257 4.170 -0.000 0.000 0.295 375 I C -0.060 176.040 176.117 -0.029 0.000 1.291 375 I CA 0.639 61.922 61.300 -0.029 0.000 1.298 375 I CB -0.443 37.545 38.000 -0.019 0.000 1.026 375 I HN 0.514 nan 8.210 nan 0.000 0.491 376 K N 1.000 121.379 120.400 -0.034 0.000 2.589 376 K HA 0.405 4.725 4.320 -0.000 0.000 0.265 376 K C -2.964 173.605 176.600 -0.052 0.000 0.935 376 K CA -1.566 54.698 56.287 -0.038 0.000 0.850 376 K CB 1.793 34.270 32.500 -0.038 0.000 1.372 376 K HN -0.266 nan 8.250 nan 0.000 0.420 377 P HA 0.166 nan 4.420 nan 0.000 0.271 377 P C -0.856 176.375 177.300 -0.115 0.000 1.218 377 P CA -0.547 62.514 63.100 -0.065 0.000 0.780 377 P CB 0.807 32.480 31.700 -0.045 0.000 0.901 378 V N -1.722 118.089 119.914 -0.172 0.000 3.178 378 V HA 0.847 4.967 4.120 -0.000 0.000 0.302 378 V C -0.949 174.963 176.094 -0.304 0.000 1.262 378 V CA -1.554 60.596 62.300 -0.249 0.000 1.030 378 V CB 1.588 33.191 31.823 -0.366 0.000 1.074 378 V HN 0.622 nan 8.190 nan 0.000 0.438 379 A N 3.648 126.295 122.820 -0.288 0.000 2.454 379 A HA 0.774 5.094 4.320 -0.000 0.000 0.260 379 A C -0.385 176.997 177.584 -0.338 0.000 1.106 379 A CA -0.124 51.735 52.037 -0.297 0.000 0.780 379 A CB -0.338 18.533 19.000 -0.215 0.000 1.044 379 A HN 1.035 nan 8.150 nan 0.000 0.498 380 L N 1.854 122.883 121.223 -0.323 0.000 2.303 380 L HA 0.713 5.053 4.340 -0.000 0.000 0.256 380 L C -0.421 176.365 176.870 -0.139 0.000 1.034 380 L CA -0.755 53.916 54.840 -0.282 0.000 0.832 380 L CB 2.326 44.202 42.059 -0.305 0.000 1.403 380 L HN 0.888 nan 8.230 nan 0.000 0.419 381 E N 0.082 120.229 120.200 -0.088 0.000 2.378 381 E HA 0.277 4.627 4.350 -0.000 0.000 0.283 381 E C -1.705 174.895 176.600 -0.000 0.000 0.979 381 E CA -0.836 55.549 56.400 -0.026 0.000 0.795 381 E CB 1.760 31.444 29.700 -0.028 0.000 1.221 381 E HN 0.458 nan 8.360 nan 0.000 0.428 382 E N 0.304 120.519 120.200 0.025 0.000 2.418 382 E HA 0.240 4.590 4.350 -0.000 0.000 0.261 382 E C 0.917 177.547 176.600 0.050 0.000 1.070 382 E CA 0.980 57.408 56.400 0.046 0.000 0.931 382 E CB 0.392 30.122 29.700 0.049 0.000 0.954 382 E HN 0.897 nan 8.360 nan 0.000 0.439 383 G N 1.334 110.177 108.800 0.072 0.000 2.220 383 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.269 383 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.269 383 G C 0.094 175.042 174.900 0.080 0.000 0.977 383 G CA 0.483 45.623 45.100 0.066 0.000 0.634 383 G HN 0.393 nan 8.290 nan 0.000 0.539 384 L N 1.779 123.062 121.223 0.101 0.000 2.416 384 L HA 0.630 4.970 4.340 -0.000 0.000 0.272 384 L C 0.805 177.813 176.870 0.229 0.000 1.161 384 L CA -0.488 54.435 54.840 0.137 0.000 0.845 384 L CB 0.270 42.407 42.059 0.129 0.000 1.119 384 L HN 0.345 nan 8.230 nan 0.000 0.464 385 R N 4.775 125.384 120.500 0.182 0.000 2.596 385 R HA 0.778 5.118 4.340 -0.000 0.000 0.267 385 R C -1.011 175.424 176.300 0.225 0.000 1.026 385 R CA -0.463 55.709 56.100 0.120 0.000 1.087 385 R CB 1.108 31.395 30.300 -0.022 0.000 1.132 385 R HN 0.678 nan 8.270 nan 0.000 0.531 386 F N -2.162 117.776 119.950 -0.020 0.000 2.831 386 F HA 0.828 5.355 4.527 -0.000 0.000 0.318 386 F C -1.528 174.224 175.800 -0.080 0.000 1.174 386 F CA -1.506 56.405 58.000 -0.148 0.000 0.918 386 F CB 0.951 39.644 39.000 -0.511 0.000 1.364 386 F HN 0.592 nan 8.300 nan 0.000 0.475 387 A N 0.737 123.630 122.820 0.122 0.000 2.430 387 A HA 0.907 5.227 4.320 -0.000 0.000 0.300 387 A C -1.363 176.282 177.584 0.102 0.000 1.124 387 A CA -0.954 51.087 52.037 0.007 0.000 0.766 387 A CB 1.385 20.317 19.000 -0.113 0.000 1.328 387 A HN 0.735 nan 8.150 nan 0.000 0.424 388 I N 0.490 121.041 120.570 -0.032 0.000 2.465 388 I HA 0.587 4.757 4.170 -0.000 0.000 0.291 388 I C -0.134 175.894 176.117 -0.148 0.000 1.014 388 I CA -0.451 60.753 61.300 -0.160 0.000 1.093 388 I CB 2.019 39.901 38.000 -0.197 0.000 1.267 388 I HN 0.722 nan 8.210 nan 0.000 0.431 389 R N 3.532 123.953 120.500 -0.132 0.000 2.707 389 R HA 0.596 4.936 4.340 -0.000 0.000 0.272 389 R C -1.359 174.906 176.300 -0.059 0.000 1.011 389 R CA -0.767 55.275 56.100 -0.096 0.000 0.893 389 R CB 3.040 33.246 30.300 -0.156 0.000 1.233 389 R HN 0.599 nan 8.270 nan 0.000 0.464 390 E N 0.196 120.374 120.200 -0.037 0.000 2.388 390 E HA 0.195 4.545 4.350 -0.000 0.000 0.282 390 E C -0.534 176.071 176.600 0.008 0.000 1.026 390 E CA 0.322 56.701 56.400 -0.035 0.000 0.820 390 E CB 1.669 31.304 29.700 -0.108 0.000 1.226 390 E HN 0.690 nan 8.360 nan 0.000 0.432 391 G N 1.783 110.593 108.800 0.016 0.000 2.356 391 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.296 391 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.296 391 G C 0.985 175.907 174.900 0.037 0.000 1.022 391 G CA 1.524 46.642 45.100 0.031 0.000 0.961 391 G HN 1.608 nan 8.290 nan 0.000 0.510 392 G N -1.332 107.491 108.800 0.037 0.000 2.195 392 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.246 392 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.246 392 G C 0.374 175.292 174.900 0.030 0.000 0.984 392 G CA 1.270 46.396 45.100 0.043 0.000 0.633 392 G HN 2.038 nan 8.290 nan 0.000 0.525 393 R N -0.476 120.034 120.500 0.016 0.000 2.764 393 R HA 0.668 5.008 4.340 -0.000 0.000 0.270 393 R C -0.872 175.410 176.300 -0.029 0.000 1.014 393 R CA -0.184 55.916 56.100 -0.000 0.000 0.904 393 R CB 0.534 30.846 30.300 0.020 0.000 1.236 393 R HN 0.057 nan 8.270 nan 0.000 0.466 394 T N 1.295 115.823 114.554 -0.044 0.000 2.897 394 T HA 0.276 4.626 4.350 -0.000 0.000 0.294 394 T C 0.977 175.660 174.700 -0.029 0.000 1.004 394 T CA -0.143 61.914 62.100 -0.072 0.000 1.106 394 T CB 1.454 70.269 68.868 -0.087 0.000 0.949 394 T HN 0.566 nan 8.240 nan 0.000 0.520 395 V N -0.174 119.720 119.914 -0.033 0.000 3.368 395 V HA 0.649 4.768 4.120 -0.000 0.000 0.255 395 V C 0.580 176.684 176.094 0.017 0.000 1.466 395 V CA 0.629 62.931 62.300 0.004 0.000 1.095 395 V CB -0.002 31.832 31.823 0.018 0.000 0.899 395 V HN 0.924 nan 8.190 nan 0.000 0.440 396 G N -0.513 108.291 108.800 0.007 0.000 2.766 396 G HA2 0.856 4.816 3.960 -0.000 0.000 0.288 396 G HA3 0.856 4.816 3.960 -0.000 0.000 0.288 396 G C -1.430 173.485 174.900 0.025 0.000 1.408 396 G CA -0.406 44.723 45.100 0.048 0.000 0.852 396 G HN 1.183 nan 8.290 nan 0.000 0.487 397 A N -1.087 121.753 122.820 0.033 0.000 2.427 397 A HA 0.979 5.299 4.320 -0.000 0.000 0.298 397 A C -0.029 177.426 177.584 -0.215 0.000 1.036 397 A CA 0.172 52.159 52.037 -0.082 0.000 0.701 397 A CB 1.721 20.753 19.000 0.053 0.000 1.250 397 A HN 2.157 nan 8.150 nan 0.000 0.412 398 G N -0.898 107.512 108.800 -0.650 0.000 2.619 398 G HA2 0.754 4.714 3.960 -0.000 0.000 0.305 398 G HA3 0.754 4.714 3.960 -0.000 0.000 0.305 398 G C -1.624 172.702 174.900 -0.958 0.000 1.330 398 G CA 0.060 44.701 45.100 -0.764 0.000 0.789 398 G HN 2.060 nan 8.290 nan 0.000 0.487 399 V N -0.364 119.325 119.914 -0.376 0.000 2.817 399 V HA 0.568 4.688 4.120 -0.000 0.000 0.303 399 V C -0.604 175.740 176.094 0.417 0.000 1.151 399 V CA -0.694 61.643 62.300 0.061 0.000 0.929 399 V CB 1.711 33.546 31.823 0.020 0.000 1.030 399 V HN 0.902 nan 8.190 nan 0.000 0.427 400 V N 6.335 126.533 119.914 0.472 0.000 2.475 400 V HA 0.064 4.184 4.120 -0.000 0.000 0.292 400 V C 1.593 177.821 176.094 0.222 0.000 1.003 400 V CA 1.497 63.972 62.300 0.292 0.000 1.120 400 V CB 0.637 32.453 31.823 -0.012 0.000 0.937 400 V HN 1.108 nan 8.190 nan 0.000 0.476 401 T N 4.603 119.315 114.554 0.264 0.000 3.051 401 T HA 0.125 4.475 4.350 -0.000 0.000 0.255 401 T C 0.550 175.331 174.700 0.136 0.000 1.085 401 T CA 0.656 62.858 62.100 0.169 0.000 1.109 401 T CB -0.016 68.942 68.868 0.149 0.000 0.921 401 T HN 0.688 nan 8.240 nan 0.000 0.488 402 K N 0.408 120.908 120.400 0.166 0.000 2.639 402 K HA 0.318 4.638 4.320 -0.000 0.000 0.279 402 K C -2.134 174.549 176.600 0.138 0.000 0.976 402 K CA -0.624 55.732 56.287 0.115 0.000 0.861 402 K CB 0.992 33.545 32.500 0.087 0.000 1.436 402 K HN -0.029 nan 8.250 nan 0.000 0.400 403 I N 5.732 126.342 120.570 0.067 0.000 2.307 403 I HA 0.102 4.272 4.170 -0.000 0.000 0.289 403 I C 0.873 176.959 176.117 -0.052 0.000 1.021 403 I CA -0.856 60.454 61.300 0.016 0.000 1.224 403 I CB 1.045 39.008 38.000 -0.061 0.000 1.376 403 I HN 0.556 nan 8.210 nan 0.000 0.470 404 L N 5.489 126.697 121.223 -0.026 0.000 1.993 404 L HA 0.078 4.418 4.340 -0.000 0.000 0.206 404 L C 0.869 177.662 176.870 -0.128 0.000 1.074 404 L CA 1.720 56.525 54.840 -0.059 0.000 0.746 404 L CB -1.035 41.001 42.059 -0.040 0.000 0.896 404 L HN 0.652 nan 8.230 nan 0.000 0.435 405 E N 0.000 120.094 120.200 -0.177 0.000 2.725 405 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 405 E CA 0.000 56.268 56.400 -0.220 0.000 0.976 405 E CB 0.000 29.640 29.700 -0.099 0.000 0.812 405 E HN 0.000 nan 8.360 nan 0.000 0.440