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_A 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 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 K N 1.826 122.232 120.400 0.011 0.000 2.778 2 K HA 0.561 4.880 4.320 -0.000 0.000 0.238 2 K C 0.327 176.941 176.600 0.025 0.000 1.233 2 K CA 0.598 56.894 56.287 0.016 0.000 1.195 2 K CB -0.024 32.484 32.500 0.014 0.000 1.743 2 K HN 1.442 nan 8.250 nan 0.000 0.418 3 G N 1.193 110.006 108.800 0.023 0.000 2.354 3 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.582 3 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.582 3 G C -1.502 173.419 174.900 0.035 0.000 1.316 3 G CA -0.971 44.143 45.100 0.024 0.000 0.995 3 G HN 0.347 nan 8.290 nan 0.000 0.573 4 E N -1.293 118.923 120.200 0.027 0.000 2.235 4 E HA 0.753 5.103 4.350 -0.000 0.000 0.265 4 E C -1.323 175.316 176.600 0.065 0.000 0.940 4 E CA -1.094 55.332 56.400 0.043 0.000 0.819 4 E CB 2.530 32.238 29.700 0.014 0.000 1.206 4 E HN 0.634 nan 8.360 nan 0.000 0.409 5 F N 2.098 122.026 119.950 -0.037 0.000 2.436 5 F HA 0.473 4.999 4.527 -0.000 0.000 0.340 5 F C -0.876 174.885 175.800 -0.064 0.000 1.113 5 F CA -0.983 56.985 58.000 -0.053 0.000 1.022 5 F CB 0.956 39.915 39.000 -0.070 0.000 1.128 5 F HN 0.374 nan 8.300 nan 0.000 0.466 6 I N 7.341 127.407 120.570 -0.841 0.000 2.439 6 I HA 0.297 4.467 4.170 -0.000 0.000 0.283 6 I C -0.476 175.275 176.117 -0.610 0.000 1.023 6 I CA -0.702 60.288 61.300 -0.516 0.000 1.100 6 I CB 1.530 39.345 38.000 -0.309 0.000 1.238 6 I HN 0.613 nan 8.210 nan 0.000 0.445 7 R N 4.253 124.606 120.500 -0.245 0.000 2.458 7 R HA 0.124 4.464 4.340 -0.000 0.000 0.303 7 R C 0.777 177.013 176.300 -0.106 0.000 1.013 7 R CA 0.240 56.285 56.100 -0.092 0.000 1.026 7 R CB 0.179 30.512 30.300 0.056 0.000 0.948 7 R HN 0.715 nan 8.270 nan 0.000 0.417 8 T N -0.971 113.525 114.554 -0.096 0.000 3.252 8 T HA 0.143 4.493 4.350 -0.000 0.000 0.295 8 T C 0.001 174.688 174.700 -0.022 0.000 0.897 8 T CA -0.449 61.613 62.100 -0.064 0.000 0.905 8 T CB 0.470 69.282 68.868 -0.093 0.000 1.202 8 T HN 0.528 nan 8.240 nan 0.000 0.592 9 K N 1.039 121.441 120.400 0.003 0.000 2.548 9 K HA 0.646 4.966 4.320 -0.000 0.000 0.282 9 K C -3.399 173.235 176.600 0.057 0.000 1.006 9 K CA -2.098 54.205 56.287 0.028 0.000 0.892 9 K CB 0.899 33.422 32.500 0.038 0.000 1.499 9 K HN -0.136 nan 8.250 nan 0.000 0.433 10 P HA 0.164 nan 4.420 nan 0.000 0.278 10 P C -1.323 176.033 177.300 0.093 0.000 1.238 10 P CA -0.236 62.900 63.100 0.061 0.000 0.794 10 P CB 0.430 32.141 31.700 0.018 0.000 0.955 11 H N 1.315 120.417 119.070 0.052 0.000 2.467 11 H HA 0.613 5.169 4.556 -0.000 0.000 0.326 11 H C -1.208 174.159 175.328 0.066 0.000 1.094 11 H CA -0.505 55.612 56.048 0.115 0.000 1.253 11 H CB 0.640 30.501 29.762 0.164 0.000 1.439 11 H HN 0.038 nan 8.280 nan 0.000 0.479 12 V N 5.680 125.173 119.914 -0.701 0.000 2.808 12 V HA 0.214 4.334 4.120 -0.000 0.000 0.308 12 V C -0.574 175.301 176.094 -0.365 0.000 1.099 12 V CA -1.172 60.891 62.300 -0.395 0.000 0.920 12 V CB 2.112 33.896 31.823 -0.064 0.000 1.014 12 V HN 0.881 nan 8.190 nan 0.000 0.425 13 N N 2.929 121.506 118.700 -0.205 0.000 2.472 13 N HA 0.645 5.385 4.740 -0.000 0.000 0.277 13 N C -0.339 175.141 175.510 -0.050 0.000 1.081 13 N CA 0.011 53.021 53.050 -0.067 0.000 0.973 13 N CB 2.447 40.944 38.487 0.016 0.000 1.105 13 N HN 0.661 nan 8.380 nan 0.000 0.470 14 V N -1.241 118.603 119.914 -0.118 0.000 3.080 14 V HA 1.019 5.139 4.120 -0.000 0.000 0.311 14 V C 0.007 175.863 176.094 -0.397 0.000 1.389 14 V CA -0.559 61.612 62.300 -0.214 0.000 1.049 14 V CB 1.586 33.261 31.823 -0.246 0.000 1.078 14 V HN 0.765 nan 8.190 nan 0.000 0.468 15 G N -0.219 108.239 108.800 -0.570 0.000 2.320 15 G HA2 0.610 4.570 3.960 -0.000 0.000 0.296 15 G HA3 0.610 4.570 3.960 -0.000 0.000 0.296 15 G C -0.814 173.778 174.900 -0.514 0.000 1.306 15 G CA 0.072 44.679 45.100 -0.821 0.000 0.836 15 G HN 1.798 nan 8.290 nan 0.000 0.517 16 T N -0.645 113.734 114.554 -0.291 0.000 2.797 16 T HA 0.736 5.086 4.350 -0.000 0.000 0.279 16 T C 0.130 174.812 174.700 -0.030 0.000 0.991 16 T CA -0.494 61.562 62.100 -0.072 0.000 0.979 16 T CB 1.376 70.293 68.868 0.081 0.000 0.943 16 T HN 1.447 nan 8.240 nan 0.000 0.444 17 I N -1.236 119.342 120.570 0.013 0.000 2.994 17 I HA 0.965 5.134 4.170 -0.000 0.000 0.306 17 I C -0.268 175.945 176.117 0.160 0.000 1.195 17 I CA -1.088 60.278 61.300 0.109 0.000 1.001 17 I CB 2.015 40.041 38.000 0.043 0.000 1.244 17 I HN 1.089 nan 8.210 nan 0.000 0.437 18 G N 1.483 110.437 108.800 0.257 0.000 2.350 18 G HA2 0.099 4.059 3.960 -0.000 0.000 0.304 18 G HA3 0.099 4.059 3.960 -0.000 0.000 0.304 18 G C -1.627 173.110 174.900 -0.271 0.000 1.421 18 G CA -0.843 44.243 45.100 -0.023 0.000 0.934 18 G HN 1.087 nan 8.290 nan 0.000 0.632 19 H N -0.444 118.299 119.070 -0.545 0.000 2.913 19 H HA 0.232 4.788 4.556 -0.000 0.000 0.365 19 H C 0.827 175.942 175.328 -0.355 0.000 1.155 19 H CA 0.992 56.661 56.048 -0.632 0.000 1.417 19 H CB 1.385 30.571 29.762 -0.961 0.000 1.386 19 H HN 0.587 nan 8.280 nan 0.000 0.614 20 V N 3.602 123.077 119.914 -0.731 0.000 2.694 20 V HA -0.137 3.983 4.120 -0.000 0.000 0.306 20 V C 0.536 176.661 176.094 0.051 0.000 1.054 20 V CA 1.271 63.409 62.300 -0.271 0.000 1.161 20 V CB -0.077 31.551 31.823 -0.324 0.000 0.916 20 V HN 1.161 nan 8.190 nan 0.000 0.490 21 D N 2.999 123.466 120.400 0.112 0.000 3.059 21 D HA -0.219 4.421 4.640 -0.000 0.000 0.220 21 D C 0.890 177.340 176.300 0.250 0.000 1.169 21 D CA 1.673 55.779 54.000 0.176 0.000 0.902 21 D CB -1.475 39.424 40.800 0.164 0.000 1.116 21 D HN 0.953 nan 8.370 nan 0.000 0.417 22 H N -1.007 118.109 119.070 0.077 0.000 2.556 22 H HA 0.252 4.808 4.556 -0.000 0.000 0.268 22 H C 1.792 177.173 175.328 0.088 0.000 0.996 22 H CA 0.713 56.810 56.048 0.083 0.000 1.157 22 H CB 0.364 30.180 29.762 0.089 0.000 1.355 22 H HN 0.367 nan 8.280 nan 0.000 0.597 23 G N 1.102 110.015 108.800 0.188 0.000 2.151 23 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.156 23 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.156 23 G C 0.926 175.898 174.900 0.120 0.000 1.017 23 G CA 0.147 45.335 45.100 0.147 0.000 0.686 23 G HN 0.295 nan 8.290 nan 0.000 0.503 24 K N -0.276 120.189 120.400 0.109 0.000 1.991 24 K HA -0.105 4.215 4.320 -0.000 0.000 0.212 24 K C 2.615 179.233 176.600 0.028 0.000 1.049 24 K CA 2.126 58.456 56.287 0.073 0.000 0.932 24 K CB -0.349 32.193 32.500 0.070 0.000 0.717 24 K HN 0.338 nan 8.250 nan 0.000 0.441 25 T N 0.589 115.136 114.554 -0.011 0.000 2.746 25 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 25 T C 1.995 176.662 174.700 -0.055 0.000 1.039 25 T CA 1.758 63.793 62.100 -0.109 0.000 1.142 25 T CB -0.422 68.254 68.868 -0.321 0.000 0.866 25 T HN 0.272 nan 8.240 nan 0.000 0.444 26 T N 2.321 116.930 114.554 0.092 0.000 2.622 26 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 26 T C 1.906 176.613 174.700 0.011 0.000 1.047 26 T CA 1.225 63.422 62.100 0.162 0.000 1.159 26 T CB -0.608 68.357 68.868 0.161 0.000 0.863 26 T HN 0.161 nan 8.240 nan 0.000 0.422 27 L N 0.928 122.129 121.223 -0.037 0.000 2.129 27 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 27 L C 2.381 179.124 176.870 -0.212 0.000 1.087 27 L CA 1.805 56.547 54.840 -0.163 0.000 0.757 27 L CB -1.011 40.918 42.059 -0.217 0.000 0.896 27 L HN 0.265 nan 8.230 nan 0.000 0.434 28 T N -0.401 114.053 114.554 -0.167 0.000 2.643 28 T HA -0.152 4.198 4.350 -0.000 0.000 0.264 28 T C 1.917 176.446 174.700 -0.286 0.000 1.045 28 T CA 1.439 63.360 62.100 -0.298 0.000 1.155 28 T CB -0.619 68.103 68.868 -0.244 0.000 0.863 28 T HN 0.537 nan 8.240 nan 0.000 0.420 29 A N 1.542 124.280 122.820 -0.138 0.000 1.908 29 A HA 0.100 4.420 4.320 -0.000 0.000 0.218 29 A C 2.634 180.216 177.584 -0.004 0.000 1.181 29 A CA 1.937 53.951 52.037 -0.037 0.000 0.627 29 A CB -1.141 17.933 19.000 0.124 0.000 0.818 29 A HN 0.519 nan 8.150 nan 0.000 0.445 30 A N -0.527 122.251 122.820 -0.071 0.000 1.972 30 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 30 A C 2.148 179.585 177.584 -0.245 0.000 1.169 30 A CA 1.458 53.426 52.037 -0.115 0.000 0.635 30 A CB -0.515 18.389 19.000 -0.160 0.000 0.810 30 A HN 0.486 nan 8.150 nan 0.000 0.446 31 L N -0.254 120.731 121.223 -0.396 0.000 2.056 31 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 31 L C 3.111 179.590 176.870 -0.653 0.000 1.078 31 L CA 1.804 56.266 54.840 -0.631 0.000 0.749 31 L CB -0.894 40.624 42.059 -0.902 0.000 0.901 31 L HN 0.659 nan 8.230 nan 0.000 0.433 32 T N -2.640 111.587 114.554 -0.543 0.000 2.665 32 T HA -0.285 4.065 4.350 -0.000 0.000 0.268 32 T C 1.733 176.237 174.700 -0.327 0.000 1.035 32 T CA 1.438 63.286 62.100 -0.421 0.000 1.151 32 T CB -0.749 67.911 68.868 -0.347 0.000 0.862 32 T HN 0.171 nan 8.240 nan 0.000 0.438 33 Y N 1.771 121.939 120.300 -0.220 0.000 2.036 33 Y HA -0.101 4.449 4.550 -0.000 0.000 0.273 33 Y C 3.038 178.847 175.900 -0.153 0.000 1.135 33 Y CA 1.407 59.414 58.100 -0.155 0.000 1.106 33 Y CB -1.090 37.268 38.460 -0.171 0.000 0.976 33 Y HN 0.013 nan 8.280 nan 0.000 0.483 34 V N 0.019 119.892 119.914 -0.068 0.000 2.317 34 V HA -0.417 3.703 4.120 -0.000 0.000 0.251 34 V C 2.421 178.431 176.094 -0.140 0.000 1.065 34 V CA 1.994 64.192 62.300 -0.169 0.000 1.049 34 V CB -1.607 29.897 31.823 -0.531 0.000 0.651 34 V HN 0.533 nan 8.190 nan 0.000 0.450 35 A N -0.261 122.412 122.820 -0.246 0.000 1.898 35 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 35 A C 2.461 180.094 177.584 0.082 0.000 1.181 35 A CA 1.836 53.833 52.037 -0.067 0.000 0.620 35 A CB -0.785 18.152 19.000 -0.105 0.000 0.819 35 A HN 0.601 nan 8.150 nan 0.000 0.442 36 A N 0.201 123.028 122.820 0.012 0.000 1.917 36 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 36 A C 2.516 180.156 177.584 0.093 0.000 1.182 36 A CA 2.467 54.526 52.037 0.036 0.000 0.633 36 A CB -1.139 17.844 19.000 -0.027 0.000 0.819 36 A HN 1.136 nan 8.150 nan 0.000 0.448 37 A N -0.161 122.737 122.820 0.130 0.000 1.892 37 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 37 A C 1.789 179.473 177.584 0.166 0.000 1.188 37 A CA 1.673 53.804 52.037 0.157 0.000 0.631 37 A CB -0.462 18.655 19.000 0.194 0.000 0.822 37 A HN 0.643 nan 8.150 nan 0.000 0.447 38 E N -0.088 120.255 120.200 0.238 0.000 2.463 38 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 38 E C -0.810 175.878 176.600 0.148 0.000 1.041 38 E CA -0.065 56.440 56.400 0.175 0.000 0.879 38 E CB -0.008 29.794 29.700 0.170 0.000 0.997 38 E HN 0.636 nan 8.360 nan 0.000 0.478 39 N N 1.750 120.539 118.700 0.148 0.000 2.701 39 N HA 0.094 4.834 4.740 -0.000 0.000 0.258 39 N C -2.435 173.129 175.510 0.090 0.000 1.262 39 N CA -1.112 52.008 53.050 0.118 0.000 0.780 39 N CB 1.836 40.410 38.487 0.146 0.000 1.380 39 N HN -0.188 nan 8.380 nan 0.000 0.548 40 P HA -0.291 nan 4.420 nan 0.000 0.222 40 P C 0.542 177.868 177.300 0.043 0.000 0.821 40 P CA 1.777 64.907 63.100 0.050 0.000 1.062 40 P CB -0.253 31.470 31.700 0.038 0.000 0.720 41 N N -0.115 118.609 118.700 0.040 0.000 2.678 41 N HA 0.019 4.759 4.740 -0.000 0.000 0.223 41 N C -0.520 175.019 175.510 0.047 0.000 1.455 41 N CA 0.060 53.132 53.050 0.036 0.000 0.907 41 N CB -1.211 37.293 38.487 0.030 0.000 1.239 41 N HN 0.070 nan 8.380 nan 0.000 0.497 42 V N 0.579 120.519 119.914 0.043 0.000 2.328 42 V HA 0.133 4.253 4.120 -0.000 0.000 0.278 42 V C 0.226 176.314 176.094 -0.010 0.000 1.021 42 V CA -0.960 61.365 62.300 0.042 0.000 0.838 42 V CB 1.162 33.017 31.823 0.052 0.000 0.999 42 V HN 0.377 nan 8.190 nan 0.000 0.447 43 E N 4.638 124.825 120.200 -0.022 0.000 2.289 43 E HA 0.383 4.733 4.350 -0.000 0.000 0.278 43 E C -0.157 176.364 176.600 -0.132 0.000 1.032 43 E CA -0.474 55.892 56.400 -0.058 0.000 0.854 43 E CB 1.745 31.424 29.700 -0.035 0.000 1.046 43 E HN 0.618 nan 8.360 nan 0.000 0.409 44 V N 2.587 122.367 119.914 -0.225 0.000 3.083 44 V HA 0.501 4.621 4.120 -0.000 0.000 0.306 44 V C -0.707 175.151 176.094 -0.393 0.000 1.077 44 V CA -0.437 61.578 62.300 -0.474 0.000 1.073 44 V CB 1.379 32.644 31.823 -0.929 0.000 1.081 44 V HN 0.600 nan 8.190 nan 0.000 0.474 45 K N 2.285 122.415 120.400 -0.451 0.000 2.535 45 K HA 0.467 4.787 4.320 -0.000 0.000 0.251 45 K C -1.129 175.465 176.600 -0.010 0.000 0.942 45 K CA -0.461 55.725 56.287 -0.168 0.000 0.798 45 K CB 2.008 34.446 32.500 -0.104 0.000 1.267 45 K HN 0.906 nan 8.250 nan 0.000 0.434 46 D N 0.390 120.880 120.400 0.151 0.000 2.423 46 D HA 0.103 4.743 4.640 -0.000 0.000 0.255 46 D C 1.007 177.442 176.300 0.226 0.000 1.174 46 D CA -0.190 54.004 54.000 0.323 0.000 1.008 46 D CB 0.878 41.849 40.800 0.286 0.000 1.101 46 D HN 0.411 nan 8.370 nan 0.000 0.516 47 Y N 1.016 121.387 120.300 0.118 0.000 2.053 47 Y HA -0.203 4.347 4.550 -0.000 0.000 0.277 47 Y C 2.274 178.200 175.900 0.045 0.000 1.159 47 Y CA 2.453 60.591 58.100 0.063 0.000 1.125 47 Y CB -0.590 37.904 38.460 0.058 0.000 0.969 47 Y HN 0.560 nan 8.280 nan 0.000 0.492 48 G N -0.654 108.326 108.800 0.300 0.000 2.485 48 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.221 48 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.221 48 G C 1.215 176.168 174.900 0.088 0.000 1.115 48 G CA 1.276 46.478 45.100 0.171 0.000 0.751 48 G HN 0.413 nan 8.290 nan 0.000 0.567 49 D N 0.263 120.715 120.400 0.087 0.000 2.219 49 D HA -0.030 4.609 4.640 -0.000 0.000 0.205 49 D C 2.426 178.732 176.300 0.010 0.000 0.970 49 D CA 0.602 54.628 54.000 0.044 0.000 0.851 49 D CB 0.092 40.916 40.800 0.040 0.000 0.943 49 D HN 0.479 nan 8.370 nan 0.000 0.488 50 I N -0.253 120.304 120.570 -0.022 0.000 2.962 50 I HA 0.007 4.177 4.170 -0.000 0.000 0.246 50 I C 0.304 176.361 176.117 -0.101 0.000 1.091 50 I CA 0.028 61.283 61.300 -0.075 0.000 1.469 50 I CB 0.038 37.958 38.000 -0.133 0.000 1.324 50 I HN -0.308 nan 8.210 nan 0.000 0.461 51 D N 2.500 122.790 120.400 -0.184 0.000 2.374 51 D HA 0.090 4.729 4.640 -0.000 0.000 0.240 51 D C 0.765 177.045 176.300 -0.032 0.000 1.229 51 D CA 0.243 54.155 54.000 -0.146 0.000 0.895 51 D CB 0.787 41.431 40.800 -0.259 0.000 1.046 51 D HN 0.431 nan 8.370 nan 0.000 0.498 52 K N 1.449 121.841 120.400 -0.015 0.000 2.511 52 K HA 0.337 4.657 4.320 -0.000 0.000 0.206 52 K C 0.600 177.208 176.600 0.014 0.000 1.333 52 K CA -0.382 55.914 56.287 0.014 0.000 0.957 52 K CB 0.536 33.045 32.500 0.016 0.000 1.172 52 K HN 0.147 nan 8.250 nan 0.000 0.547 53 A N 3.011 125.832 122.820 0.001 0.000 2.445 53 A HA 0.271 4.590 4.320 -0.000 0.000 0.242 53 A C -1.683 175.905 177.584 0.006 0.000 1.075 53 A CA -1.365 50.673 52.037 0.002 0.000 0.777 53 A CB 0.125 19.118 19.000 -0.011 0.000 1.013 53 A HN 0.162 nan 8.150 nan 0.000 0.493 54 P HA -0.266 nan 4.420 nan 0.000 0.216 54 P C 1.184 178.494 177.300 0.018 0.000 1.157 54 P CA 1.927 65.037 63.100 0.017 0.000 0.880 54 P CB 0.087 31.796 31.700 0.016 0.000 0.791 55 E N -0.007 120.199 120.200 0.010 0.000 2.153 55 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 55 E C 1.981 178.589 176.600 0.014 0.000 0.988 55 E CA 1.021 57.429 56.400 0.014 0.000 0.811 55 E CB -0.342 29.364 29.700 0.009 0.000 0.746 55 E HN 0.267 nan 8.360 nan 0.000 0.466 56 E N 0.190 120.388 120.200 -0.003 0.000 2.051 56 E HA -0.191 4.158 4.350 -0.000 0.000 0.192 56 E C 2.284 178.910 176.600 0.044 0.000 0.991 56 E CA 1.358 57.757 56.400 -0.002 0.000 0.799 56 E CB -0.008 29.674 29.700 -0.030 0.000 0.748 56 E HN 0.312 nan 8.360 nan 0.000 0.449 57 R N 0.720 121.249 120.500 0.047 0.000 2.096 57 R HA -0.064 4.275 4.340 -0.000 0.000 0.235 57 R C 2.296 178.634 176.300 0.063 0.000 1.127 57 R CA 1.052 57.196 56.100 0.072 0.000 0.968 57 R CB -0.432 29.902 30.300 0.057 0.000 0.861 57 R HN 0.066 nan 8.270 nan 0.000 0.440 58 A N 2.476 125.323 122.820 0.045 0.000 1.819 58 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 58 A C 2.142 179.754 177.584 0.047 0.000 1.226 58 A CA 0.984 53.044 52.037 0.039 0.000 0.608 58 A CB -0.519 18.500 19.000 0.031 0.000 0.877 58 A HN 0.215 nan 8.150 nan 0.000 0.452 59 R N -0.547 119.982 120.500 0.049 0.000 2.261 59 R HA -0.031 4.308 4.340 -0.000 0.000 0.236 59 R C 1.181 177.527 176.300 0.076 0.000 1.141 59 R CA 0.707 56.843 56.100 0.059 0.000 1.001 59 R CB -0.770 29.567 30.300 0.062 0.000 0.866 59 R HN 1.040 nan 8.270 nan 0.000 0.468 60 G N 2.105 110.955 108.800 0.084 0.000 2.272 60 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.280 60 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.280 60 G C 0.057 175.037 174.900 0.133 0.000 1.067 60 G CA 0.645 45.817 45.100 0.120 0.000 0.902 60 G HN 0.539 nan 8.290 nan 0.000 0.500 61 I N -4.339 116.291 120.570 0.099 0.000 3.095 61 I HA 0.773 4.943 4.170 -0.000 0.000 0.310 61 I C -0.009 176.114 176.117 0.010 0.000 1.196 61 I CA -1.318 60.034 61.300 0.086 0.000 0.985 61 I CB 1.827 39.902 38.000 0.124 0.000 1.250 61 I HN -0.056 nan 8.210 nan 0.000 0.446 62 T N 3.433 117.979 114.554 -0.013 0.000 2.869 62 T HA 0.451 4.801 4.350 -0.000 0.000 0.295 62 T C 0.713 175.309 174.700 -0.174 0.000 0.987 62 T CA 0.025 62.073 62.100 -0.087 0.000 1.109 62 T CB 1.226 70.055 68.868 -0.065 0.000 0.932 62 T HN 0.672 nan 8.240 nan 0.000 0.518 63 I N 1.774 122.167 120.570 -0.296 0.000 3.873 63 I HA 0.431 4.600 4.170 -0.000 0.000 0.284 63 I C 0.313 176.166 176.117 -0.440 0.000 1.186 63 I CA -0.203 60.694 61.300 -0.671 0.000 1.362 63 I CB 0.454 37.938 38.000 -0.859 0.000 1.432 63 I HN 0.353 nan 8.210 nan 0.000 0.454 64 N N 1.628 120.182 118.700 -0.243 0.000 2.476 64 N HA 0.413 5.153 4.740 -0.000 0.000 0.275 64 N C -0.526 174.932 175.510 -0.087 0.000 1.190 64 N CA -0.233 52.736 53.050 -0.135 0.000 0.977 64 N CB 1.048 39.493 38.487 -0.070 0.000 1.200 64 N HN 0.347 nan 8.380 nan 0.000 0.515 65 T N -1.595 112.934 114.554 -0.041 0.000 2.899 65 T HA 0.682 5.032 4.350 -0.000 0.000 0.284 65 T C -0.284 174.410 174.700 -0.010 0.000 1.004 65 T CA -0.908 61.164 62.100 -0.045 0.000 1.043 65 T CB 1.282 70.117 68.868 -0.054 0.000 1.013 65 T HN 0.501 nan 8.240 nan 0.000 0.518 66 A N 1.286 124.081 122.820 -0.042 0.000 2.414 66 A HA 0.611 4.931 4.320 -0.000 0.000 0.306 66 A C -0.616 176.952 177.584 -0.027 0.000 1.054 66 A CA -0.935 51.118 52.037 0.026 0.000 0.724 66 A CB 0.963 19.971 19.000 0.014 0.000 1.267 66 A HN 0.977 nan 8.150 nan 0.000 0.418 67 H N 1.131 120.261 119.070 0.100 0.000 2.488 67 H HA 0.525 5.081 4.556 -0.000 0.000 0.322 67 H C -0.357 175.059 175.328 0.147 0.000 1.078 67 H CA -0.198 55.942 56.048 0.153 0.000 1.260 67 H CB 1.700 31.567 29.762 0.176 0.000 1.425 67 H HN 0.690 nan 8.280 nan 0.000 0.471 68 V N 0.784 120.817 119.914 0.199 0.000 2.962 68 V HA 0.493 4.613 4.120 -0.000 0.000 0.313 68 V C -0.439 175.590 176.094 -0.109 0.000 1.099 68 V CA -0.959 61.370 62.300 0.047 0.000 0.971 68 V CB 2.695 34.524 31.823 0.010 0.000 1.028 68 V HN 0.785 nan 8.190 nan 0.000 0.430 69 E N 2.165 122.181 120.200 -0.307 0.000 2.212 69 E HA 0.773 5.123 4.350 -0.000 0.000 0.270 69 E C -1.805 174.722 176.600 -0.122 0.000 0.956 69 E CA -0.692 55.423 56.400 -0.475 0.000 0.825 69 E CB 2.160 31.446 29.700 -0.690 0.000 1.167 69 E HN 1.033 nan 8.360 nan 0.000 0.400 70 Y N -0.256 119.969 120.300 -0.125 0.000 2.717 70 Y HA 0.314 4.864 4.550 -0.000 0.000 0.345 70 Y C -1.733 174.216 175.900 0.081 0.000 1.187 70 Y CA -1.115 56.967 58.100 -0.029 0.000 1.128 70 Y CB 0.340 38.757 38.460 -0.072 0.000 1.360 70 Y HN 0.577 nan 8.280 nan 0.000 0.467 71 E N 0.565 121.002 120.200 0.394 0.000 2.458 71 E HA 0.812 5.162 4.350 -0.000 0.000 0.278 71 E C -1.371 175.437 176.600 0.346 0.000 1.004 71 E CA -1.002 55.598 56.400 0.333 0.000 0.823 71 E CB 2.957 32.784 29.700 0.212 0.000 1.396 71 E HN 0.920 nan 8.360 nan 0.000 0.463 72 T N -3.347 111.386 114.554 0.298 0.000 2.742 72 T HA 0.654 5.004 4.350 -0.000 0.000 0.282 72 T C 0.992 175.815 174.700 0.206 0.000 1.025 72 T CA -0.278 62.014 62.100 0.320 0.000 1.020 72 T CB 1.066 70.157 68.868 0.372 0.000 1.317 72 T HN 0.584 nan 8.240 nan 0.000 0.538 73 A N 1.049 123.978 122.820 0.182 0.000 1.845 73 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 73 A C 2.171 179.805 177.584 0.084 0.000 1.195 73 A CA 1.753 53.854 52.037 0.106 0.000 0.616 73 A CB -1.119 17.924 19.000 0.072 0.000 0.832 73 A HN 0.899 nan 8.150 nan 0.000 0.443 74 K N -0.609 119.846 120.400 0.091 0.000 2.020 74 K HA -0.132 4.188 4.320 -0.000 0.000 0.212 74 K C 0.637 177.243 176.600 0.010 0.000 1.050 74 K CA 1.334 57.656 56.287 0.057 0.000 0.929 74 K CB -0.193 32.352 32.500 0.075 0.000 0.714 74 K HN 0.441 nan 8.250 nan 0.000 0.443 75 R N -0.897 119.577 120.500 -0.043 0.000 2.831 75 R HA 0.273 4.613 4.340 -0.000 0.000 0.266 75 R C -0.927 175.213 176.300 -0.267 0.000 1.051 75 R CA -0.838 55.145 56.100 -0.195 0.000 0.943 75 R CB 1.420 31.431 30.300 -0.481 0.000 1.228 75 R HN 0.140 nan 8.270 nan 0.000 0.467 76 H N 1.147 120.010 119.070 -0.344 0.000 2.476 76 H HA 0.360 4.916 4.556 -0.000 0.000 0.328 76 H C -1.361 173.786 175.328 -0.302 0.000 1.073 76 H CA -0.316 55.632 56.048 -0.167 0.000 1.229 76 H CB 0.807 30.652 29.762 0.138 0.000 1.432 76 H HN 0.460 nan 8.280 nan 0.000 0.477 77 Y N 1.642 121.591 120.300 -0.586 0.000 2.462 77 Y HA 0.245 4.794 4.550 -0.000 0.000 0.346 77 Y C 0.090 175.595 175.900 -0.658 0.000 0.976 77 Y CA -0.808 56.918 58.100 -0.624 0.000 1.044 77 Y CB 2.316 40.394 38.460 -0.636 0.000 1.230 77 Y HN 0.477 nan 8.280 nan 0.000 0.455 78 S N 1.589 117.247 115.700 -0.070 0.000 2.422 78 S HA 0.256 4.726 4.470 -0.000 0.000 0.308 78 S C -1.254 173.363 174.600 0.029 0.000 1.097 78 S CA -0.571 57.736 58.200 0.177 0.000 1.099 78 S CB -0.098 63.361 63.200 0.431 0.000 0.976 78 S HN 0.698 nan 8.310 nan 0.000 0.471 79 H N 2.290 121.279 119.070 -0.135 0.000 2.589 79 H HA 0.579 5.134 4.556 -0.000 0.000 0.335 79 H C -1.104 174.167 175.328 -0.095 0.000 1.019 79 H CA -0.828 55.135 56.048 -0.143 0.000 1.213 79 H CB 0.670 30.329 29.762 -0.172 0.000 1.472 79 H HN 0.371 nan 8.280 nan 0.000 0.508 80 V N 4.715 124.555 119.914 -0.122 0.000 2.364 80 V HA 0.111 4.230 4.120 -0.000 0.000 0.272 80 V C 0.037 176.079 176.094 -0.087 0.000 1.036 80 V CA -0.644 61.544 62.300 -0.187 0.000 0.880 80 V CB 0.867 32.511 31.823 -0.299 0.000 0.991 80 V HN 0.820 nan 8.190 nan 0.000 0.460 81 D N 3.969 124.379 120.400 0.017 0.000 2.280 81 D HA 0.448 5.088 4.640 -0.000 0.000 0.236 81 D C -0.466 175.811 176.300 -0.037 0.000 1.082 81 D CA -0.038 53.990 54.000 0.047 0.000 0.834 81 D CB 1.125 41.973 40.800 0.080 0.000 1.100 81 D HN 0.601 nan 8.370 nan 0.000 0.486 82 C N 5.299 124.576 119.300 -0.038 0.000 2.397 82 C HA 0.667 5.127 4.460 -0.000 0.000 0.343 82 C C -2.128 172.864 174.990 0.003 0.000 1.188 82 C CA -1.372 57.619 59.018 -0.044 0.000 1.992 82 C CB 1.573 29.262 27.740 -0.086 0.000 2.358 82 C HN 0.593 nan 8.230 nan 0.000 0.518 83 P HA 0.246 nan 4.420 nan 0.000 0.285 83 P C 0.024 177.422 177.300 0.163 0.000 1.259 83 P CA 0.307 63.445 63.100 0.062 0.000 0.794 83 P CB 1.016 32.734 31.700 0.030 0.000 0.940 84 G N 0.865 109.754 108.800 0.148 0.000 3.159 84 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.232 84 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.232 84 G C 0.256 175.116 174.900 -0.067 0.000 1.116 84 G CA 0.141 45.279 45.100 0.063 0.000 0.767 84 G HN 0.611 nan 8.290 nan 0.000 0.547 85 H N 0.565 119.645 119.070 0.015 0.000 2.722 85 H HA 0.475 5.031 4.556 -0.000 0.000 0.328 85 H C 1.625 176.953 175.328 -0.001 0.000 1.067 85 H CA 0.107 56.155 56.048 -0.001 0.000 1.447 85 H CB 1.673 31.526 29.762 0.152 0.000 1.469 85 H HN 0.005 nan 8.280 nan 0.000 0.544 86 A N 3.635 126.414 122.820 -0.069 0.000 2.076 86 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 86 A C 1.773 179.415 177.584 0.096 0.000 1.160 86 A CA 1.731 53.778 52.037 0.016 0.000 0.653 86 A CB -0.210 18.742 19.000 -0.080 0.000 0.801 86 A HN 0.854 nan 8.150 nan 0.000 0.455 87 D N -2.058 118.497 120.400 0.257 0.000 2.348 87 D HA -0.037 4.603 4.640 -0.000 0.000 0.216 87 D C 0.017 176.098 176.300 -0.365 0.000 0.970 87 D CA 0.955 54.840 54.000 -0.191 0.000 0.889 87 D CB -0.104 40.244 40.800 -0.754 0.000 0.912 87 D HN 0.629 nan 8.370 nan 0.000 0.524 88 Y N -0.440 119.916 120.300 0.094 0.000 2.719 88 Y HA 0.262 4.812 4.550 -0.000 0.000 0.251 88 Y C 1.616 177.535 175.900 0.032 0.000 1.159 88 Y CA -0.714 57.409 58.100 0.039 0.000 1.166 88 Y CB 0.180 38.650 38.460 0.017 0.000 1.219 88 Y HN -0.110 nan 8.280 nan 0.000 0.551 89 I N 0.486 121.133 120.570 0.129 0.000 2.423 89 I HA -0.326 3.844 4.170 -0.000 0.000 0.254 89 I C 2.451 178.569 176.117 0.001 0.000 1.151 89 I CA 1.497 62.823 61.300 0.043 0.000 1.421 89 I CB -0.279 37.710 38.000 -0.018 0.000 1.079 89 I HN 0.326 nan 8.210 nan 0.000 0.431 90 K N 1.400 121.838 120.400 0.063 0.000 2.026 90 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 90 K C 1.737 178.389 176.600 0.088 0.000 1.048 90 K CA 1.821 58.176 56.287 0.114 0.000 0.929 90 K CB -0.033 32.578 32.500 0.185 0.000 0.713 90 K HN 0.244 nan 8.250 nan 0.000 0.439 91 N N 0.948 119.699 118.700 0.085 0.000 2.043 91 N HA -0.200 4.540 4.740 -0.000 0.000 0.193 91 N C 1.716 177.227 175.510 0.002 0.000 1.037 91 N CA 1.764 54.842 53.050 0.046 0.000 0.851 91 N CB -0.264 38.241 38.487 0.031 0.000 1.027 91 N HN 0.201 nan 8.380 nan 0.000 0.422 92 M N 0.627 120.213 119.600 -0.023 0.000 2.082 92 M HA -0.145 4.335 4.480 -0.000 0.000 0.258 92 M C 1.794 178.020 176.300 -0.124 0.000 1.069 92 M CA 1.569 56.802 55.300 -0.112 0.000 1.102 92 M CB -0.714 31.761 32.600 -0.207 0.000 1.336 92 M HN 0.176 nan 8.290 nan 0.000 0.404 93 I N 0.122 120.634 120.570 -0.096 0.000 2.208 93 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 93 I C 2.158 178.274 176.117 -0.001 0.000 1.097 93 I CA 1.849 63.107 61.300 -0.069 0.000 1.363 93 I CB -0.564 37.403 38.000 -0.054 0.000 1.051 93 I HN 0.336 nan 8.210 nan 0.000 0.413 94 T N 0.019 114.593 114.554 0.032 0.000 2.788 94 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 94 T C 1.851 176.567 174.700 0.026 0.000 1.044 94 T CA 1.446 63.577 62.100 0.052 0.000 1.139 94 T CB -0.649 68.257 68.868 0.064 0.000 0.867 94 T HN 0.600 nan 8.240 nan 0.000 0.454 95 G N 0.931 109.721 108.800 -0.017 0.000 2.394 95 G HA2 0.065 4.025 3.960 -0.000 0.000 0.215 95 G HA3 0.065 4.025 3.960 -0.000 0.000 0.215 95 G C 1.809 176.677 174.900 -0.053 0.000 1.165 95 G CA 0.657 45.728 45.100 -0.049 0.000 0.784 95 G HN 0.557 nan 8.290 nan 0.000 0.535 96 A N 1.011 123.788 122.820 -0.073 0.000 2.070 96 A HA 0.341 4.661 4.320 -0.000 0.000 0.220 96 A C 2.570 180.144 177.584 -0.016 0.000 1.159 96 A CA 1.824 53.819 52.037 -0.070 0.000 0.656 96 A CB -0.456 18.479 19.000 -0.108 0.000 0.800 96 A HN 0.741 nan 8.150 nan 0.000 0.453 97 A N -0.737 122.087 122.820 0.007 0.000 2.239 97 A HA -0.022 4.298 4.320 -0.000 0.000 0.209 97 A C 1.752 179.362 177.584 0.044 0.000 1.171 97 A CA 1.155 53.216 52.037 0.039 0.000 0.768 97 A CB -0.301 18.736 19.000 0.061 0.000 0.790 97 A HN 0.707 nan 8.150 nan 0.000 0.478 98 Q N -0.872 118.949 119.800 0.035 0.000 2.217 98 Q HA 0.317 4.657 4.340 -0.000 0.000 0.217 98 Q C 0.017 176.041 176.000 0.041 0.000 0.844 98 Q CA -0.265 55.570 55.803 0.053 0.000 0.957 98 Q CB 0.175 28.965 28.738 0.087 0.000 1.127 98 Q HN 0.671 nan 8.270 nan 0.000 0.503 99 M N 0.963 120.572 119.600 0.014 0.000 2.241 99 M HA 0.129 4.609 4.480 -0.000 0.000 0.335 99 M C 0.094 176.420 176.300 0.044 0.000 1.122 99 M CA 0.224 55.527 55.300 0.004 0.000 1.164 99 M CB 0.579 33.156 32.600 -0.038 0.000 1.459 99 M HN -0.096 nan 8.290 nan 0.000 0.461 100 D N 0.526 120.956 120.400 0.050 0.000 2.449 100 D HA 0.277 4.917 4.640 -0.000 0.000 0.210 100 D C 0.387 176.773 176.300 0.145 0.000 1.094 100 D CA 0.401 54.457 54.000 0.093 0.000 0.846 100 D CB 1.134 41.970 40.800 0.061 0.000 1.003 100 D HN 0.834 nan 8.370 nan 0.000 0.504 101 G N -0.040 108.821 108.800 0.100 0.000 2.703 101 G HA2 0.579 4.539 3.960 -0.000 0.000 0.294 101 G HA3 0.579 4.539 3.960 -0.000 0.000 0.294 101 G C -1.784 173.136 174.900 0.034 0.000 1.451 101 G CA -0.345 44.838 45.100 0.139 0.000 0.869 101 G HN 0.104 nan 8.290 nan 0.000 0.516 102 A N 0.753 123.588 122.820 0.025 0.000 2.414 102 A HA 0.815 5.135 4.320 -0.000 0.000 0.306 102 A C -0.611 176.944 177.584 -0.047 0.000 1.054 102 A CA -0.644 51.360 52.037 -0.056 0.000 0.724 102 A CB 1.133 20.085 19.000 -0.080 0.000 1.267 102 A HN 0.740 nan 8.150 nan 0.000 0.418 103 I N 2.338 122.864 120.570 -0.073 0.000 2.304 103 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 103 I C -0.542 175.570 176.117 -0.009 0.000 1.018 103 I CA -0.441 60.842 61.300 -0.028 0.000 1.260 103 I CB 1.324 39.302 38.000 -0.037 0.000 1.390 103 I HN 0.571 nan 8.210 nan 0.000 0.475 104 L N 9.135 130.364 121.223 0.010 0.000 2.264 104 L HA 0.425 4.765 4.340 -0.000 0.000 0.287 104 L C -0.448 176.474 176.870 0.087 0.000 1.039 104 L CA -0.265 54.588 54.840 0.021 0.000 0.829 104 L CB 0.992 43.029 42.059 -0.035 0.000 1.211 104 L HN 0.305 nan 8.230 nan 0.000 0.427 105 V N 5.494 125.479 119.914 0.119 0.000 2.432 105 V HA 0.491 4.611 4.120 -0.000 0.000 0.275 105 V C -0.065 176.150 176.094 0.202 0.000 1.043 105 V CA -0.582 61.837 62.300 0.197 0.000 0.925 105 V CB 1.209 33.162 31.823 0.217 0.000 0.985 105 V HN 0.502 nan 8.190 nan 0.000 0.466 106 V N 3.599 123.642 119.914 0.214 0.000 2.482 106 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 106 V C 0.276 176.467 176.094 0.162 0.000 1.026 106 V CA -0.454 62.016 62.300 0.284 0.000 0.856 106 V CB 1.928 33.836 31.823 0.142 0.000 1.001 106 V HN 0.957 nan 8.190 nan 0.000 0.424 107 S N 4.170 119.918 115.700 0.080 0.000 2.515 107 S HA 0.309 4.779 4.470 -0.000 0.000 0.285 107 S C 1.422 175.920 174.600 -0.170 0.000 1.265 107 S CA 0.199 58.248 58.200 -0.251 0.000 1.079 107 S CB 1.175 63.906 63.200 -0.782 0.000 0.877 107 S HN 1.157 nan 8.310 nan 0.000 0.493 108 A N 4.732 127.484 122.820 -0.113 0.000 2.121 108 A HA 0.233 4.553 4.320 -0.000 0.000 0.218 108 A C 2.236 179.767 177.584 -0.088 0.000 1.154 108 A CA 1.319 53.305 52.037 -0.085 0.000 0.679 108 A CB -0.913 18.043 19.000 -0.074 0.000 0.795 108 A HN 1.258 nan 8.150 nan 0.000 0.458 109 A N -0.538 122.211 122.820 -0.119 0.000 2.021 109 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 109 A C 1.583 179.104 177.584 -0.105 0.000 1.163 109 A CA 1.404 53.381 52.037 -0.101 0.000 0.676 109 A CB -0.094 18.845 19.000 -0.103 0.000 0.818 109 A HN 0.443 nan 8.150 nan 0.000 0.453 110 D N -1.157 119.147 120.400 -0.160 0.000 2.388 110 D HA 0.308 4.948 4.640 -0.000 0.000 0.208 110 D C 1.240 177.512 176.300 -0.047 0.000 1.035 110 D CA 1.115 55.042 54.000 -0.121 0.000 0.875 110 D CB 0.269 40.947 40.800 -0.203 0.000 0.984 110 D HN 0.528 nan 8.370 nan 0.000 0.508 111 G N 2.024 110.806 108.800 -0.031 0.000 2.796 111 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.226 111 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.226 111 G C -2.689 172.256 174.900 0.075 0.000 1.381 111 G CA -0.985 44.120 45.100 0.010 0.000 0.867 111 G HN -0.061 nan 8.290 nan 0.000 0.552 112 P HA 0.367 nan 4.420 nan 0.000 0.268 112 P C 0.025 177.278 177.300 -0.079 0.000 1.204 112 P CA 0.310 63.410 63.100 -0.000 0.000 0.768 112 P CB 0.698 32.394 31.700 -0.006 0.000 0.842 113 M N 4.217 123.690 119.600 -0.212 0.000 2.788 113 M HA 0.365 4.845 4.480 -0.000 0.000 0.291 113 M C -1.747 174.375 176.300 -0.296 0.000 1.213 113 M CA -2.631 52.399 55.300 -0.450 0.000 0.768 113 M CB 0.233 32.045 32.600 -1.314 0.000 1.766 113 M HN -0.042 nan 8.290 nan 0.000 0.460 114 P HA -0.129 nan 4.420 nan 0.000 0.213 114 P C 0.904 178.208 177.300 0.007 0.000 1.170 114 P CA 1.703 64.790 63.100 -0.022 0.000 0.902 114 P CB 0.183 31.903 31.700 0.034 0.000 0.789 115 Q N -1.512 118.359 119.800 0.118 0.000 2.500 115 Q HA -0.054 4.285 4.340 -0.000 0.000 0.213 115 Q C 1.869 177.655 176.000 -0.357 0.000 0.974 115 Q CA 1.262 56.899 55.803 -0.276 0.000 0.918 115 Q CB -1.440 26.901 28.738 -0.661 0.000 0.980 115 Q HN 0.265 nan 8.270 nan 0.000 0.505 116 T N -0.232 114.217 114.554 -0.176 0.000 2.674 116 T HA -0.180 4.170 4.350 -0.000 0.000 0.265 116 T C 1.683 176.323 174.700 -0.099 0.000 1.039 116 T CA 1.412 63.422 62.100 -0.150 0.000 1.150 116 T CB -0.116 68.685 68.868 -0.112 0.000 0.864 116 T HN 0.337 nan 8.240 nan 0.000 0.427 117 R N 1.056 121.507 120.500 -0.081 0.000 2.082 117 R HA -0.134 4.205 4.340 -0.000 0.000 0.234 117 R C 2.445 178.637 176.300 -0.180 0.000 1.136 117 R CA 1.971 58.019 56.100 -0.088 0.000 0.935 117 R CB -0.305 29.977 30.300 -0.031 0.000 0.842 117 R HN 0.460 nan 8.270 nan 0.000 0.430 118 E N -0.894 119.236 120.200 -0.117 0.000 2.097 118 E HA -0.263 4.086 4.350 -0.000 0.000 0.196 118 E C 1.890 178.497 176.600 0.012 0.000 1.000 118 E CA 1.742 58.097 56.400 -0.074 0.000 0.804 118 E CB -0.026 29.664 29.700 -0.016 0.000 0.740 118 E HN 0.479 nan 8.360 nan 0.000 0.454 119 H N 0.082 119.063 119.070 -0.148 0.000 2.357 119 H HA -0.032 4.524 4.556 -0.000 0.000 0.301 119 H C 2.090 177.324 175.328 -0.158 0.000 1.082 119 H CA 1.206 57.173 56.048 -0.135 0.000 1.342 119 H CB -0.212 29.481 29.762 -0.115 0.000 1.389 119 H HN 0.214 nan 8.280 nan 0.000 0.511 120 I N -0.191 120.350 120.570 -0.049 0.000 2.163 120 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 120 I C 2.326 178.388 176.117 -0.092 0.000 1.085 120 I CA 1.193 62.406 61.300 -0.145 0.000 1.347 120 I CB -0.230 37.684 38.000 -0.142 0.000 1.044 120 I HN 0.184 nan 8.210 nan 0.000 0.408 121 L N 0.626 121.689 121.223 -0.266 0.000 2.072 121 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 121 L C 2.278 179.097 176.870 -0.084 0.000 1.079 121 L CA 1.620 56.310 54.840 -0.250 0.000 0.752 121 L CB -0.293 41.467 42.059 -0.498 0.000 0.906 121 L HN 0.100 nan 8.230 nan 0.000 0.436 122 L N -0.516 120.645 121.223 -0.104 0.000 2.141 122 L HA -0.141 4.198 4.340 -0.000 0.000 0.209 122 L C 2.728 179.572 176.870 -0.044 0.000 1.094 122 L CA 0.946 55.731 54.840 -0.090 0.000 0.763 122 L CB -0.982 40.995 42.059 -0.137 0.000 0.908 122 L HN 0.382 nan 8.230 nan 0.000 0.437 123 A N 0.556 123.357 122.820 -0.032 0.000 1.892 123 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 123 A C 2.436 180.087 177.584 0.112 0.000 1.188 123 A CA 2.159 54.200 52.037 0.006 0.000 0.631 123 A CB -0.639 18.341 19.000 -0.034 0.000 0.822 123 A HN 0.407 nan 8.150 nan 0.000 0.447 124 R N -1.041 119.590 120.500 0.218 0.000 2.073 124 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 124 R C 1.946 178.297 176.300 0.084 0.000 1.134 124 R CA 1.718 57.959 56.100 0.235 0.000 0.952 124 R CB -0.295 30.158 30.300 0.255 0.000 0.850 124 R HN 0.421 nan 8.270 nan 0.000 0.433 125 Q N -0.003 119.825 119.800 0.046 0.000 2.437 125 Q HA -0.045 4.295 4.340 -0.000 0.000 0.210 125 Q C 1.507 177.539 176.000 0.054 0.000 0.972 125 Q CA 0.672 56.486 55.803 0.019 0.000 0.903 125 Q CB 0.250 28.976 28.738 -0.021 0.000 0.967 125 Q HN 0.241 nan 8.270 nan 0.000 0.486 126 V N -1.057 118.892 119.914 0.059 0.000 3.621 126 V HA 0.224 4.344 4.120 -0.000 0.000 0.285 126 V C 1.087 177.227 176.094 0.076 0.000 1.346 126 V CA 0.980 63.323 62.300 0.072 0.000 1.104 126 V CB 0.525 32.385 31.823 0.062 0.000 0.913 126 V HN 0.487 nan 8.190 nan 0.000 0.432 127 G N -0.146 108.700 108.800 0.077 0.000 2.201 127 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.212 127 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.212 127 G C 0.230 175.187 174.900 0.095 0.000 0.994 127 G CA -0.004 45.140 45.100 0.074 0.000 0.644 127 G HN 0.355 nan 8.290 nan 0.000 0.508 128 V N 1.736 121.725 119.914 0.125 0.000 2.485 128 V HA 0.269 4.389 4.120 -0.000 0.000 0.287 128 V C -0.577 175.664 176.094 0.246 0.000 1.022 128 V CA 0.417 62.816 62.300 0.165 0.000 1.067 128 V CB 1.333 33.227 31.823 0.120 0.000 0.967 128 V HN 0.186 nan 8.190 nan 0.000 0.479 129 P HA 0.227 nan 4.420 nan 0.000 0.259 129 P C -0.838 176.303 177.300 -0.265 0.000 1.233 129 P CA 0.297 63.399 63.100 0.003 0.000 0.827 129 P CB 0.389 32.117 31.700 0.047 0.000 1.154 130 Y N -1.188 119.271 120.300 0.265 0.000 2.544 130 Y HA 0.522 5.071 4.550 -0.000 0.000 0.342 130 Y C -0.285 175.732 175.900 0.195 0.000 1.062 130 Y CA -0.938 57.336 58.100 0.290 0.000 1.023 130 Y CB 1.773 40.353 38.460 0.199 0.000 1.308 130 Y HN -0.355 nan 8.280 nan 0.000 0.457 131 I N 2.378 123.149 120.570 0.334 0.000 2.686 131 I HA 0.618 4.788 4.170 -0.000 0.000 0.295 131 I C -1.289 174.878 176.117 0.084 0.000 1.114 131 I CA -1.058 60.282 61.300 0.068 0.000 1.038 131 I CB 2.272 40.128 38.000 -0.241 0.000 1.238 131 I HN 0.273 nan 8.210 nan 0.000 0.420 132 V N 5.914 125.844 119.914 0.026 0.000 2.680 132 V HA 0.533 4.653 4.120 -0.000 0.000 0.309 132 V C -0.402 175.688 176.094 -0.006 0.000 1.052 132 V CA -0.737 61.542 62.300 -0.035 0.000 0.908 132 V CB 2.303 34.137 31.823 0.020 0.000 1.001 132 V HN 0.370 nan 8.190 nan 0.000 0.431 133 V N 3.760 123.670 119.914 -0.006 0.000 2.513 133 V HA 0.522 4.642 4.120 -0.000 0.000 0.299 133 V C -0.931 175.237 176.094 0.122 0.000 1.035 133 V CA -0.564 61.760 62.300 0.040 0.000 0.889 133 V CB 1.742 33.564 31.823 -0.003 0.000 0.988 133 V HN 0.720 nan 8.190 nan 0.000 0.440 134 F N 5.084 125.031 119.950 -0.005 0.000 2.496 134 F HA 0.567 5.094 4.527 -0.000 0.000 0.341 134 F C -0.043 175.771 175.800 0.024 0.000 1.134 134 F CA -0.709 57.296 58.000 0.009 0.000 0.968 134 F CB 1.545 40.552 39.000 0.012 0.000 1.205 134 F HN 0.501 nan 8.300 nan 0.000 0.436 135 M N 6.379 125.748 119.600 -0.384 0.000 2.193 135 M HA 0.201 4.681 4.480 -0.000 0.000 0.342 135 M C -0.759 175.278 176.300 -0.437 0.000 1.413 135 M CA 0.056 55.195 55.300 -0.268 0.000 1.191 135 M CB -0.133 32.346 32.600 -0.202 0.000 1.633 135 M HN 0.706 nan 8.290 nan 0.000 0.458 136 N N 3.074 121.688 118.700 -0.144 0.000 2.491 136 N HA 0.346 5.086 4.740 -0.000 0.000 0.279 136 N C -0.493 174.984 175.510 -0.054 0.000 1.236 136 N CA 0.048 53.082 53.050 -0.026 0.000 0.982 136 N CB 0.860 39.483 38.487 0.226 0.000 1.194 136 N HN 0.641 nan 8.380 nan 0.000 0.582 137 K N -1.180 119.202 120.400 -0.030 0.000 3.274 137 K HA -0.179 4.141 4.320 -0.000 0.000 0.300 137 K C 0.924 177.478 176.600 -0.076 0.000 1.230 137 K CA 0.561 56.805 56.287 -0.072 0.000 0.884 137 K CB -1.885 30.564 32.500 -0.086 0.000 1.242 137 K HN 0.251 nan 8.250 nan 0.000 0.467 138 V N 1.256 121.137 119.914 -0.056 0.000 2.317 138 V HA -0.388 3.732 4.120 -0.000 0.000 0.251 138 V C 2.182 178.290 176.094 0.023 0.000 1.065 138 V CA 2.585 64.883 62.300 -0.002 0.000 1.049 138 V CB -0.654 31.213 31.823 0.073 0.000 0.651 138 V HN 0.639 nan 8.190 nan 0.000 0.450 139 D N -0.170 120.199 120.400 -0.052 0.000 2.172 139 D HA -0.277 4.363 4.640 -0.000 0.000 0.196 139 D C 1.786 178.061 176.300 -0.042 0.000 0.999 139 D CA 1.625 55.574 54.000 -0.086 0.000 0.856 139 D CB -0.361 40.236 40.800 -0.339 0.000 0.934 139 D HN 0.381 nan 8.370 nan 0.000 0.453 140 M N 0.513 120.077 119.600 -0.061 0.000 2.619 140 M HA 0.139 4.618 4.480 -0.000 0.000 0.251 140 M C 0.478 176.763 176.300 -0.026 0.000 1.106 140 M CA 0.281 55.553 55.300 -0.047 0.000 1.086 140 M CB -0.117 32.446 32.600 -0.062 0.000 1.465 140 M HN 0.194 nan 8.290 nan 0.000 0.506 141 V N -3.303 116.605 119.914 -0.010 0.000 2.888 141 V HA 0.471 4.590 4.120 -0.000 0.000 0.309 141 V C -0.700 175.400 176.094 0.010 0.000 1.114 141 V CA -0.770 61.526 62.300 -0.006 0.000 0.940 141 V CB 2.633 34.444 31.823 -0.021 0.000 1.021 141 V HN 0.148 nan 8.190 nan 0.000 0.426 142 D N 1.123 121.527 120.400 0.007 0.000 2.498 142 D HA 0.084 4.724 4.640 -0.000 0.000 0.223 142 D C 0.028 176.330 176.300 0.002 0.000 1.125 142 D CA 0.080 54.087 54.000 0.012 0.000 0.835 142 D CB 0.830 41.641 40.800 0.017 0.000 1.086 142 D HN 0.850 nan 8.370 nan 0.000 0.510 143 D N 2.541 122.939 120.400 -0.003 0.000 2.371 143 D HA 0.016 4.656 4.640 -0.000 0.000 0.256 143 D C -1.663 174.633 176.300 -0.008 0.000 1.193 143 D CA -1.462 52.534 54.000 -0.006 0.000 0.881 143 D CB 2.488 43.283 40.800 -0.008 0.000 1.143 143 D HN -0.111 nan 8.370 nan 0.000 0.473 144 P HA -0.088 nan 4.420 nan 0.000 0.217 144 P C 0.865 178.158 177.300 -0.011 0.000 1.151 144 P CA 1.006 64.100 63.100 -0.009 0.000 0.828 144 P CB 0.327 32.022 31.700 -0.009 0.000 0.788 145 E N -0.358 119.836 120.200 -0.010 0.000 2.085 145 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 145 E C 1.899 178.492 176.600 -0.012 0.000 0.994 145 E CA 0.878 57.272 56.400 -0.010 0.000 0.801 145 E CB -0.837 28.857 29.700 -0.009 0.000 0.743 145 E HN 0.145 nan 8.360 nan 0.000 0.453 146 L N 0.852 122.067 121.223 -0.013 0.000 2.131 146 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 146 L C 1.843 178.701 176.870 -0.020 0.000 1.092 146 L CA 1.355 56.185 54.840 -0.016 0.000 0.759 146 L CB -0.169 41.879 42.059 -0.018 0.000 0.903 146 L HN 0.066 nan 8.230 nan 0.000 0.435 147 L N -0.170 121.040 121.223 -0.020 0.000 1.988 147 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 147 L C 2.331 179.187 176.870 -0.024 0.000 1.071 147 L CA 1.767 56.592 54.840 -0.026 0.000 0.744 147 L CB -1.772 40.272 42.059 -0.025 0.000 0.893 147 L HN 0.283 nan 8.230 nan 0.000 0.433 148 D N -0.529 119.859 120.400 -0.019 0.000 2.239 148 D HA -0.215 4.425 4.640 -0.000 0.000 0.202 148 D C 2.106 178.398 176.300 -0.013 0.000 0.993 148 D CA 0.857 54.847 54.000 -0.016 0.000 0.874 148 D CB -0.053 40.739 40.800 -0.013 0.000 0.922 148 D HN 0.114 nan 8.370 nan 0.000 0.464 149 L N -0.079 121.136 121.223 -0.013 0.000 2.068 149 L HA -0.036 4.304 4.340 -0.000 0.000 0.204 149 L C 2.109 178.973 176.870 -0.010 0.000 1.076 149 L CA 1.171 56.005 54.840 -0.011 0.000 0.753 149 L CB -0.606 41.446 42.059 -0.011 0.000 0.910 149 L HN -0.093 nan 8.230 nan 0.000 0.439 150 V N 0.086 119.991 119.914 -0.014 0.000 2.392 150 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 150 V C 2.615 178.703 176.094 -0.010 0.000 1.059 150 V CA 1.950 64.242 62.300 -0.012 0.000 1.051 150 V CB -0.570 31.241 31.823 -0.020 0.000 0.658 150 V HN 0.595 nan 8.190 nan 0.000 0.455 151 E N -0.374 119.816 120.200 -0.015 0.000 2.031 151 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 151 E C 2.305 178.903 176.600 -0.004 0.000 0.994 151 E CA 1.900 58.292 56.400 -0.015 0.000 0.800 151 E CB -0.205 29.483 29.700 -0.020 0.000 0.752 151 E HN 0.522 nan 8.360 nan 0.000 0.447 152 M N 0.632 120.230 119.600 -0.003 0.000 2.110 152 M HA -0.285 4.195 4.480 -0.000 0.000 0.257 152 M C 1.980 178.284 176.300 0.008 0.000 1.071 152 M CA 2.126 57.427 55.300 0.002 0.000 1.096 152 M CB -0.204 32.396 32.600 0.000 0.000 1.300 152 M HN 0.147 nan 8.290 nan 0.000 0.411 153 E N -0.844 119.360 120.200 0.006 0.000 2.097 153 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 153 E C 1.869 178.481 176.600 0.021 0.000 1.000 153 E CA 1.795 58.202 56.400 0.012 0.000 0.804 153 E CB -0.350 29.354 29.700 0.007 0.000 0.740 153 E HN 0.426 nan 8.360 nan 0.000 0.454 154 V N 1.288 121.211 119.914 0.015 0.000 2.295 154 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 154 V C 2.312 178.424 176.094 0.030 0.000 1.049 154 V CA 1.858 64.170 62.300 0.020 0.000 1.024 154 V CB -0.542 31.287 31.823 0.010 0.000 0.648 154 V HN 0.196 nan 8.190 nan 0.000 0.447 155 R N 0.292 120.806 120.500 0.024 0.000 2.080 155 R HA -0.210 4.130 4.340 -0.000 0.000 0.236 155 R C 2.309 178.638 176.300 0.047 0.000 1.137 155 R CA 1.940 58.060 56.100 0.034 0.000 0.943 155 R CB -0.810 29.505 30.300 0.024 0.000 0.846 155 R HN 0.708 nan 8.270 nan 0.000 0.431 156 D N 0.800 121.220 120.400 0.034 0.000 2.158 156 D HA -0.198 4.441 4.640 -0.000 0.000 0.197 156 D C 1.854 178.182 176.300 0.046 0.000 0.995 156 D CA 1.022 55.041 54.000 0.030 0.000 0.846 156 D CB 0.114 40.923 40.800 0.016 0.000 0.941 156 D HN 0.072 nan 8.370 nan 0.000 0.456 157 L N 0.991 122.258 121.223 0.074 0.000 2.046 157 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 157 L C 2.555 179.550 176.870 0.207 0.000 1.077 157 L CA 1.173 56.096 54.840 0.137 0.000 0.747 157 L CB -0.975 41.158 42.059 0.124 0.000 0.896 157 L HN 0.125 nan 8.230 nan 0.000 0.432 158 L N -0.587 120.735 121.223 0.166 0.000 2.046 158 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 158 L C 2.327 179.348 176.870 0.252 0.000 1.077 158 L CA 1.105 56.089 54.840 0.239 0.000 0.747 158 L CB -0.653 41.504 42.059 0.163 0.000 0.896 158 L HN 0.368 nan 8.230 nan 0.000 0.432 159 N N -0.114 118.661 118.700 0.124 0.000 2.069 159 N HA -0.217 4.523 4.740 -0.000 0.000 0.191 159 N C 1.806 177.298 175.510 -0.029 0.000 1.031 159 N CA 1.246 54.326 53.050 0.050 0.000 0.852 159 N CB -0.328 38.167 38.487 0.015 0.000 1.018 159 N HN 0.429 nan 8.380 nan 0.000 0.423 160 Q N -0.393 119.350 119.800 -0.095 0.000 2.096 160 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 160 Q C 0.742 176.392 176.000 -0.583 0.000 0.993 160 Q CA 1.551 57.126 55.803 -0.381 0.000 0.862 160 Q CB -0.306 28.096 28.738 -0.561 0.000 0.915 160 Q HN 0.590 nan 8.270 nan 0.000 0.416 161 Y N 0.177 120.510 120.300 0.056 0.000 2.583 161 Y HA 0.165 4.715 4.550 -0.000 0.000 0.294 161 Y C -0.329 175.530 175.900 -0.068 0.000 1.170 161 Y CA -0.102 58.021 58.100 0.038 0.000 1.265 161 Y CB -0.006 38.548 38.460 0.156 0.000 1.119 161 Y HN 0.085 nan 8.280 nan 0.000 0.522 162 E N -0.335 119.846 120.200 -0.032 0.000 2.271 162 E HA -0.235 4.115 4.350 -0.000 0.000 0.223 162 E C -1.108 175.365 176.600 -0.211 0.000 1.223 162 E CA 0.114 56.440 56.400 -0.123 0.000 0.704 162 E CB -1.529 28.046 29.700 -0.209 0.000 1.194 162 E HN 0.331 nan 8.360 nan 0.000 0.375 163 F N 0.123 120.084 119.950 0.019 0.000 2.492 163 F HA 0.343 4.870 4.527 -0.000 0.000 0.327 163 F C -1.621 174.196 175.800 0.029 0.000 1.079 163 F CA -2.465 55.546 58.000 0.018 0.000 0.967 163 F CB 1.156 40.184 39.000 0.047 0.000 1.169 163 F HN -0.183 nan 8.300 nan 0.000 0.472 164 P HA 0.027 nan 4.420 nan 0.000 0.235 164 P C 0.918 178.314 177.300 0.159 0.000 1.670 164 P CA 0.393 63.581 63.100 0.146 0.000 1.017 164 P CB -0.355 31.446 31.700 0.167 0.000 1.945 165 G N 1.414 110.296 108.800 0.138 0.000 2.479 165 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 165 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 165 G C 1.105 176.047 174.900 0.069 0.000 1.115 165 G CA 0.408 45.569 45.100 0.102 0.000 0.757 165 G HN 0.230 nan 8.290 nan 0.000 0.560 166 D N 0.203 120.646 120.400 0.070 0.000 2.224 166 D HA 0.030 4.670 4.640 -0.000 0.000 0.205 166 D C 2.367 178.703 176.300 0.060 0.000 0.965 166 D CA 0.751 54.783 54.000 0.054 0.000 0.852 166 D CB 0.074 40.902 40.800 0.048 0.000 0.947 166 D HN 0.465 nan 8.370 nan 0.000 0.494 167 E N -0.555 119.701 120.200 0.093 0.000 2.431 167 E HA 0.103 4.453 4.350 -0.000 0.000 0.200 167 E C 0.206 176.848 176.600 0.070 0.000 0.995 167 E CA -0.132 56.341 56.400 0.122 0.000 0.915 167 E CB 0.933 30.756 29.700 0.205 0.000 0.930 167 E HN -0.077 nan 8.360 nan 0.000 0.496 168 V N 4.055 123.986 119.914 0.028 0.000 2.584 168 V HA -0.028 4.092 4.120 -0.000 0.000 0.303 168 V C -2.169 173.791 176.094 -0.224 0.000 1.035 168 V CA -0.843 61.355 62.300 -0.171 0.000 1.172 168 V CB 0.193 31.986 31.823 -0.048 0.000 0.896 168 V HN 0.046 nan 8.190 nan 0.000 0.486 169 P HA 0.147 nan 4.420 nan 0.000 0.267 169 P C -0.803 176.422 177.300 -0.126 0.000 1.205 169 P CA 0.112 63.073 63.100 -0.233 0.000 0.765 169 P CB 0.482 32.007 31.700 -0.291 0.000 0.828 170 V N 5.903 125.777 119.914 -0.067 0.000 2.327 170 V HA 0.189 4.309 4.120 -0.000 0.000 0.272 170 V C 0.034 176.100 176.094 -0.047 0.000 1.019 170 V CA -0.532 61.739 62.300 -0.048 0.000 0.814 170 V CB 0.717 32.511 31.823 -0.047 0.000 1.040 170 V HN 0.375 nan 8.190 nan 0.000 0.440 171 I N 5.286 125.839 120.570 -0.028 0.000 2.416 171 I HA 0.341 4.510 4.170 -0.000 0.000 0.288 171 I C 0.885 176.810 176.117 -0.321 0.000 1.051 171 I CA 0.172 61.440 61.300 -0.053 0.000 1.375 171 I CB 0.575 38.672 38.000 0.161 0.000 1.407 171 I HN 0.455 nan 8.210 nan 0.000 0.516 172 R N 4.939 125.279 120.500 -0.268 0.000 2.428 172 R HA 0.869 5.209 4.340 -0.000 0.000 0.294 172 R C 0.146 176.251 176.300 -0.324 0.000 1.000 172 R CA -0.806 55.092 56.100 -0.336 0.000 0.960 172 R CB 1.575 31.788 30.300 -0.145 0.000 1.076 172 R HN 0.834 nan 8.270 nan 0.000 0.475 173 G N -0.082 108.504 108.800 -0.357 0.000 2.340 173 G HA2 0.233 4.193 3.960 -0.000 0.000 0.299 173 G HA3 0.233 4.193 3.960 -0.000 0.000 0.299 173 G C -1.682 173.285 174.900 0.113 0.000 1.291 173 G CA -0.522 44.608 45.100 0.050 0.000 0.841 173 G HN 0.445 nan 8.290 nan 0.000 0.500 174 S N -1.136 114.693 115.700 0.215 0.000 2.594 174 S HA 0.676 5.146 4.470 -0.000 0.000 0.296 174 S C 0.824 175.455 174.600 0.051 0.000 1.124 174 S CA 0.703 58.853 58.200 -0.083 0.000 1.011 174 S CB 1.441 64.232 63.200 -0.681 0.000 1.016 174 S HN 1.891 nan 8.310 nan 0.000 0.485 175 A N 4.460 127.322 122.820 0.069 0.000 1.997 175 A HA 0.213 4.533 4.320 -0.000 0.000 0.212 175 A C 1.739 179.282 177.584 -0.068 0.000 1.178 175 A CA 0.428 52.480 52.037 0.025 0.000 0.698 175 A CB -0.663 18.357 19.000 0.033 0.000 0.842 175 A HN 0.796 nan 8.150 nan 0.000 0.458 176 L N -0.108 121.058 121.223 -0.095 0.000 1.970 176 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 176 L C 2.109 178.861 176.870 -0.196 0.000 1.071 176 L CA 1.871 56.634 54.840 -0.129 0.000 0.751 176 L CB -0.816 41.154 42.059 -0.147 0.000 0.889 176 L HN 0.269 nan 8.230 nan 0.000 0.432 177 L N -0.055 120.973 121.223 -0.326 0.000 2.079 177 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 177 L C 2.682 179.436 176.870 -0.194 0.000 1.081 177 L CA 2.005 56.599 54.840 -0.409 0.000 0.752 177 L CB -1.720 39.720 42.059 -1.032 0.000 0.896 177 L HN 0.389 nan 8.230 nan 0.000 0.433 178 A N -0.948 121.815 122.820 -0.096 0.000 1.877 178 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 178 A C 2.265 179.760 177.584 -0.148 0.000 1.186 178 A CA 1.693 53.719 52.037 -0.018 0.000 0.620 178 A CB -0.874 18.126 19.000 -0.001 0.000 0.822 178 A HN 0.310 nan 8.150 nan 0.000 0.443 179 L N 0.261 121.351 121.223 -0.221 0.000 1.971 179 L HA -0.213 4.127 4.340 -0.000 0.000 0.215 179 L C 2.312 178.833 176.870 -0.583 0.000 1.072 179 L CA 2.504 57.088 54.840 -0.427 0.000 0.758 179 L CB -0.896 40.985 42.059 -0.296 0.000 0.889 179 L HN 0.539 nan 8.230 nan 0.000 0.433 180 E N -0.843 119.186 120.200 -0.285 0.000 2.086 180 E HA -0.333 4.017 4.350 -0.000 0.000 0.200 180 E C 2.064 178.593 176.600 -0.120 0.000 1.012 180 E CA 1.669 57.996 56.400 -0.121 0.000 0.812 180 E CB -0.110 29.539 29.700 -0.085 0.000 0.743 180 E HN 0.511 nan 8.360 nan 0.000 0.453 181 E N 0.460 120.590 120.200 -0.117 0.000 2.058 181 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 181 E C 1.886 178.425 176.600 -0.101 0.000 0.997 181 E CA 1.331 57.700 56.400 -0.051 0.000 0.801 181 E CB -0.018 29.691 29.700 0.015 0.000 0.746 181 E HN 0.100 nan 8.360 nan 0.000 0.450 182 M N -0.242 119.218 119.600 -0.232 0.000 2.358 182 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 182 M C 1.917 178.051 176.300 -0.277 0.000 1.064 182 M CA 1.458 56.601 55.300 -0.260 0.000 1.093 182 M CB -1.352 31.022 32.600 -0.377 0.000 1.401 182 M HN 0.319 nan 8.290 nan 0.000 0.440 183 H N 0.217 119.110 119.070 -0.295 0.000 2.293 183 H HA -0.089 4.467 4.556 -0.000 0.000 0.300 183 H C 2.199 177.460 175.328 -0.112 0.000 1.082 183 H CA 1.287 57.191 56.048 -0.239 0.000 1.308 183 H CB 0.126 29.758 29.762 -0.217 0.000 1.375 183 H HN 0.329 nan 8.280 nan 0.000 0.495 184 K N 0.412 120.840 120.400 0.046 0.000 2.044 184 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 184 K C 0.052 176.668 176.600 0.027 0.000 1.049 184 K CA 1.565 57.869 56.287 0.028 0.000 0.927 184 K CB -0.062 32.451 32.500 0.021 0.000 0.713 184 K HN 0.475 nan 8.250 nan 0.000 0.443 185 N N -2.235 116.476 118.700 0.017 0.000 2.752 185 N HA 0.116 4.856 4.740 -0.000 0.000 0.268 185 N C -2.818 172.715 175.510 0.040 0.000 1.190 185 N CA -1.127 51.942 53.050 0.033 0.000 0.897 185 N CB 1.921 40.430 38.487 0.038 0.000 1.515 185 N HN -0.353 nan 8.380 nan 0.000 0.567 186 P HA -0.233 nan 4.420 nan 0.000 0.218 186 P C 0.263 177.628 177.300 0.108 0.000 1.154 186 P CA 1.628 64.794 63.100 0.110 0.000 0.872 186 P CB 0.180 31.957 31.700 0.129 0.000 0.790 187 K N -1.236 119.216 120.400 0.087 0.000 2.569 187 K HA 0.075 4.395 4.320 -0.000 0.000 0.193 187 K C 0.317 176.971 176.600 0.090 0.000 1.026 187 K CA 0.185 56.523 56.287 0.086 0.000 1.093 187 K CB -0.616 31.924 32.500 0.067 0.000 0.849 187 K HN 0.148 nan 8.250 nan 0.000 0.509 188 T N 2.081 116.692 114.554 0.096 0.000 2.926 188 T HA 0.086 4.436 4.350 -0.000 0.000 0.307 188 T C 0.267 175.061 174.700 0.157 0.000 1.059 188 T CA 0.016 62.180 62.100 0.107 0.000 1.122 188 T CB 0.614 69.545 68.868 0.105 0.000 0.972 188 T HN -0.030 nan 8.240 nan 0.000 0.545 189 K N 1.597 122.078 120.400 0.136 0.000 2.378 189 K HA 0.444 4.764 4.320 -0.000 0.000 0.244 189 K C 0.015 176.674 176.600 0.098 0.000 1.039 189 K CA -1.063 55.303 56.287 0.132 0.000 0.863 189 K CB 0.966 33.483 32.500 0.028 0.000 1.326 189 K HN 0.518 nan 8.250 nan 0.000 0.460 190 R N -0.023 120.419 120.500 -0.097 0.000 2.640 190 R HA 0.232 4.572 4.340 -0.000 0.000 0.270 190 R C 0.995 177.249 176.300 -0.077 0.000 1.024 190 R CA 0.990 56.967 56.100 -0.204 0.000 1.085 190 R CB -0.403 29.511 30.300 -0.643 0.000 0.963 190 R HN 0.911 nan 8.270 nan 0.000 0.426 191 G N 1.588 110.380 108.800 -0.013 0.000 2.336 191 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.233 191 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.233 191 G C 0.949 175.852 174.900 0.005 0.000 1.053 191 G CA 0.392 45.483 45.100 -0.015 0.000 0.625 191 G HN 0.690 nan 8.290 nan 0.000 0.511 192 E N 0.373 120.588 120.200 0.026 0.000 2.077 192 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 192 E C 1.099 177.723 176.600 0.040 0.000 0.989 192 E CA 1.021 57.441 56.400 0.033 0.000 0.800 192 E CB 0.035 29.764 29.700 0.049 0.000 0.746 192 E HN 0.536 nan 8.360 nan 0.000 0.452 193 N N -0.122 118.618 118.700 0.066 0.000 2.225 193 N HA -0.006 4.734 4.740 -0.000 0.000 0.298 193 N C 0.092 175.610 175.510 0.014 0.000 1.076 193 N CA -0.071 53.010 53.050 0.052 0.000 0.792 193 N CB 2.289 40.836 38.487 0.100 0.000 1.498 193 N HN -0.068 nan 8.380 nan 0.000 0.474 194 E N 2.739 122.877 120.200 -0.103 0.000 1.995 194 E HA -0.195 4.155 4.350 -0.000 0.000 0.207 194 E C 1.039 177.498 176.600 -0.236 0.000 1.016 194 E CA 1.970 58.194 56.400 -0.293 0.000 0.865 194 E CB -0.156 29.179 29.700 -0.608 0.000 0.797 194 E HN 0.706 nan 8.360 nan 0.000 0.491 195 W N 0.090 121.415 121.300 0.040 0.000 2.275 195 W HA -0.320 4.340 4.660 0.000 0.000 0.321 195 W C 2.356 178.901 176.519 0.044 0.000 1.269 195 W CA 0.815 58.183 57.345 0.039 0.000 1.274 195 W CB -0.819 28.651 29.460 0.017 0.000 1.141 195 W HN 0.107 nan 8.180 nan 0.000 0.493 196 V N 0.506 120.577 119.914 0.262 0.000 2.255 196 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 196 V C 1.800 178.004 176.094 0.184 0.000 1.051 196 V CA 2.336 64.735 62.300 0.165 0.000 1.018 196 V CB -1.019 30.906 31.823 0.170 0.000 0.641 196 V HN 0.074 nan 8.190 nan 0.000 0.445 197 D N -0.104 120.432 120.400 0.226 0.000 2.228 197 D HA -0.159 4.481 4.640 -0.000 0.000 0.203 197 D C 2.172 178.607 176.300 0.224 0.000 0.988 197 D CA 0.919 55.086 54.000 0.278 0.000 0.864 197 D CB -0.206 40.682 40.800 0.147 0.000 0.928 197 D HN 0.362 nan 8.370 nan 0.000 0.469 198 K N 0.345 120.849 120.400 0.175 0.000 2.057 198 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 198 K C 1.999 178.723 176.600 0.208 0.000 1.050 198 K CA 0.334 56.743 56.287 0.204 0.000 0.935 198 K CB -0.397 32.262 32.500 0.264 0.000 0.715 198 K HN 0.233 nan 8.250 nan 0.000 0.439 199 I N -0.468 120.158 120.570 0.093 0.000 2.335 199 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 199 I C 2.075 178.076 176.117 -0.193 0.000 1.129 199 I CA 0.830 62.051 61.300 -0.131 0.000 1.402 199 I CB -1.258 36.538 38.000 -0.340 0.000 1.069 199 I HN 0.181 nan 8.210 nan 0.000 0.424 200 W N 1.578 122.906 121.300 0.047 0.000 2.418 200 W HA -0.101 4.559 4.660 -0.000 0.000 0.292 200 W C 2.556 179.108 176.519 0.055 0.000 1.213 200 W CA 0.533 57.902 57.345 0.040 0.000 1.283 200 W CB -0.159 29.322 29.460 0.035 0.000 1.119 200 W HN 0.160 nan 8.180 nan 0.000 0.542 201 E N 0.020 120.380 120.200 0.267 0.000 2.077 201 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 201 E C 2.014 178.713 176.600 0.165 0.000 0.989 201 E CA 1.403 57.921 56.400 0.198 0.000 0.800 201 E CB -0.620 29.178 29.700 0.165 0.000 0.746 201 E HN 0.169 nan 8.360 nan 0.000 0.452 202 L N 1.286 122.594 121.223 0.142 0.000 1.994 202 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 202 L C 2.175 179.075 176.870 0.049 0.000 1.071 202 L CA 1.554 56.450 54.840 0.093 0.000 0.745 202 L CB -0.749 41.298 42.059 -0.020 0.000 0.892 202 L HN 0.098 nan 8.230 nan 0.000 0.431 203 L N -0.203 121.024 121.223 0.007 0.000 2.081 203 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 203 L C 2.237 179.213 176.870 0.178 0.000 1.080 203 L CA 1.523 56.392 54.840 0.048 0.000 0.754 203 L CB -0.714 41.345 42.059 0.001 0.000 0.893 203 L HN 0.375 nan 8.230 nan 0.000 0.433 204 D N -0.381 120.146 120.400 0.212 0.000 2.103 204 D HA -0.127 4.512 4.640 -0.000 0.000 0.199 204 D C 2.257 178.656 176.300 0.165 0.000 0.978 204 D CA 1.372 55.495 54.000 0.205 0.000 0.829 204 D CB -0.197 40.719 40.800 0.194 0.000 0.981 204 D HN 0.326 nan 8.370 nan 0.000 0.464 205 A N 1.295 124.199 122.820 0.139 0.000 1.892 205 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 205 A C 2.386 180.062 177.584 0.153 0.000 1.188 205 A CA 1.249 53.362 52.037 0.127 0.000 0.631 205 A CB -0.885 18.166 19.000 0.086 0.000 0.822 205 A HN 0.219 nan 8.150 nan 0.000 0.447 206 I N -0.486 120.155 120.570 0.117 0.000 2.226 206 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 206 I C 2.010 178.235 176.117 0.180 0.000 1.100 206 I CA 1.526 62.888 61.300 0.103 0.000 1.374 206 I CB -0.651 37.331 38.000 -0.030 0.000 1.057 206 I HN 0.278 nan 8.210 nan 0.000 0.413 207 D N 0.753 121.287 120.400 0.223 0.000 2.078 207 D HA -0.152 4.488 4.640 -0.000 0.000 0.193 207 D C 2.201 178.596 176.300 0.159 0.000 0.990 207 D CA 1.246 55.394 54.000 0.247 0.000 0.827 207 D CB -0.102 40.837 40.800 0.233 0.000 0.975 207 D HN 0.271 nan 8.370 nan 0.000 0.451 208 E N -0.023 120.267 120.200 0.149 0.000 2.006 208 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 208 E C 2.241 178.912 176.600 0.119 0.000 0.993 208 E CA 0.630 57.104 56.400 0.123 0.000 0.808 208 E CB -0.874 28.899 29.700 0.123 0.000 0.764 208 E HN 0.375 nan 8.360 nan 0.000 0.449 209 Y N 1.211 121.526 120.300 0.025 0.000 2.181 209 Y HA -0.052 4.498 4.550 -0.000 0.000 0.288 209 Y C 1.120 176.949 175.900 -0.119 0.000 1.146 209 Y CA 0.885 58.985 58.100 -0.001 0.000 1.164 209 Y CB 0.149 38.641 38.460 0.052 0.000 0.982 209 Y HN -0.099 nan 8.280 nan 0.000 0.515 210 I N 4.564 125.133 120.570 -0.002 0.000 2.308 210 I HA 0.139 4.309 4.170 -0.000 0.000 0.293 210 I C -2.077 173.865 176.117 -0.293 0.000 1.078 210 I CA -2.001 59.142 61.300 -0.263 0.000 1.292 210 I CB 0.438 38.425 38.000 -0.021 0.000 1.423 210 I HN 0.039 nan 8.210 nan 0.000 0.493 211 P HA 0.023 nan 4.420 nan 0.000 0.270 211 P C -0.242 176.960 177.300 -0.164 0.000 1.223 211 P CA -0.131 62.795 63.100 -0.290 0.000 0.785 211 P CB 0.532 32.030 31.700 -0.335 0.000 0.923 212 T N 3.613 118.121 114.554 -0.078 0.000 2.817 212 T HA 0.327 4.677 4.350 -0.000 0.000 0.293 212 T C -1.758 172.928 174.700 -0.023 0.000 0.964 212 T CA -0.865 61.215 62.100 -0.034 0.000 1.085 212 T CB 0.017 68.877 68.868 -0.014 0.000 0.921 212 T HN 0.403 nan 8.240 nan 0.000 0.502 213 P HA 0.243 nan 4.420 nan 0.000 0.273 213 P C -0.274 177.044 177.300 0.030 0.000 1.250 213 P CA -0.503 62.612 63.100 0.025 0.000 0.793 213 P CB 0.570 32.299 31.700 0.047 0.000 1.011 214 V N 1.071 121.006 119.914 0.036 0.000 2.743 214 V HA 0.366 4.486 4.120 -0.000 0.000 0.301 214 V C 0.078 176.196 176.094 0.040 0.000 1.057 214 V CA -0.432 61.888 62.300 0.033 0.000 1.006 214 V CB 0.945 32.787 31.823 0.031 0.000 1.024 214 V HN 0.468 nan 8.190 nan 0.000 0.473 215 R N 2.523 123.046 120.500 0.040 0.000 2.513 215 R HA 0.468 4.808 4.340 -0.000 0.000 0.301 215 R C -1.453 174.869 176.300 0.038 0.000 0.968 215 R CA -0.515 55.611 56.100 0.044 0.000 0.872 215 R CB 1.263 31.594 30.300 0.053 0.000 1.177 215 R HN 0.752 nan 8.270 nan 0.000 0.444 216 D N 3.061 123.482 120.400 0.035 0.000 2.563 216 D HA 0.050 4.690 4.640 -0.000 0.000 0.222 216 D C 0.808 177.131 176.300 0.037 0.000 1.145 216 D CA -0.240 53.779 54.000 0.031 0.000 1.001 216 D CB 0.574 41.389 40.800 0.025 0.000 1.049 216 D HN 0.220 nan 8.370 nan 0.000 0.515 217 V N -0.356 119.581 119.914 0.040 0.000 3.141 217 V HA -0.157 3.963 4.120 -0.000 0.000 0.265 217 V C 1.335 177.455 176.094 0.043 0.000 1.126 217 V CA 1.103 63.431 62.300 0.046 0.000 1.141 217 V CB -0.247 31.599 31.823 0.038 0.000 0.743 217 V HN 0.364 nan 8.190 nan 0.000 0.492 218 D N -0.109 120.312 120.400 0.035 0.000 2.240 218 D HA 0.022 4.661 4.640 -0.000 0.000 0.206 218 D C 1.049 177.369 176.300 0.033 0.000 0.963 218 D CA 0.408 54.426 54.000 0.030 0.000 0.863 218 D CB 0.207 41.020 40.800 0.022 0.000 0.973 218 D HN 0.433 nan 8.370 nan 0.000 0.501 219 K N 1.845 122.264 120.400 0.032 0.000 2.187 219 K HA 0.168 4.487 4.320 -0.000 0.000 0.247 219 K C -2.313 174.314 176.600 0.045 0.000 1.019 219 K CA -1.390 54.914 56.287 0.028 0.000 0.893 219 K CB -0.556 31.954 32.500 0.017 0.000 1.025 219 K HN -0.047 nan 8.250 nan 0.000 0.500 220 P HA -0.063 nan 4.420 nan 0.000 0.267 220 P C -0.234 177.124 177.300 0.098 0.000 1.200 220 P CA -0.058 63.082 63.100 0.067 0.000 0.772 220 P CB 0.163 31.885 31.700 0.037 0.000 0.855 221 F N 3.968 123.910 119.950 -0.014 0.000 2.529 221 F HA 0.336 4.863 4.527 -0.000 0.000 0.365 221 F C -0.512 175.277 175.800 -0.018 0.000 1.102 221 F CA -0.045 57.947 58.000 -0.015 0.000 1.271 221 F CB 0.067 39.057 39.000 -0.017 0.000 1.120 221 F HN 0.095 nan 8.300 nan 0.000 0.579 222 L N 9.118 129.844 121.223 -0.828 0.000 2.580 222 L HA 0.492 4.831 4.340 -0.000 0.000 0.266 222 L C -1.504 174.918 176.870 -0.746 0.000 0.955 222 L CA -0.794 53.615 54.840 -0.717 0.000 0.886 222 L CB 1.652 43.526 42.059 -0.309 0.000 1.263 222 L HN 0.804 nan 8.230 nan 0.000 0.406 223 M N 6.298 125.452 119.600 -0.743 0.000 2.224 223 M HA 0.768 5.248 4.480 -0.000 0.000 0.281 223 M C -2.862 173.324 176.300 -0.190 0.000 1.025 223 M CA -1.188 53.889 55.300 -0.372 0.000 0.954 223 M CB 2.757 35.217 32.600 -0.232 0.000 1.639 223 M HN 0.271 nan 8.290 nan 0.000 0.461 224 P HA 0.214 nan 4.420 nan 0.000 0.287 224 P C -0.528 176.759 177.300 -0.021 0.000 1.307 224 P CA -0.225 62.840 63.100 -0.058 0.000 0.777 224 P CB 1.060 32.744 31.700 -0.027 0.000 0.883 225 V N 4.263 124.167 119.914 -0.016 0.000 2.617 225 V HA -0.054 4.066 4.120 -0.000 0.000 0.304 225 V C 1.690 177.791 176.094 0.011 0.000 1.040 225 V CA 0.879 63.178 62.300 -0.001 0.000 1.149 225 V CB 0.386 32.204 31.823 -0.008 0.000 0.914 225 V HN 0.674 nan 8.190 nan 0.000 0.487 226 E N 2.558 122.771 120.200 0.022 0.000 2.421 226 E HA 0.103 4.453 4.350 -0.000 0.000 0.209 226 E C -0.062 176.547 176.600 0.015 0.000 0.871 226 E CA 0.189 56.615 56.400 0.043 0.000 1.064 226 E CB 0.949 30.702 29.700 0.089 0.000 1.075 226 E HN 0.809 nan 8.360 nan 0.000 0.513 227 D N -0.793 119.596 120.400 -0.019 0.000 2.694 227 D HA 0.307 4.947 4.640 -0.000 0.000 0.260 227 D C -1.666 174.513 176.300 -0.202 0.000 1.250 227 D CA -0.406 53.511 54.000 -0.139 0.000 0.763 227 D CB 2.298 43.016 40.800 -0.138 0.000 1.311 227 D HN -0.117 nan 8.370 nan 0.000 0.420 228 V N 1.770 121.410 119.914 -0.457 0.000 2.709 228 V HA 0.681 4.801 4.120 -0.000 0.000 0.308 228 V C -0.818 174.856 176.094 -0.700 0.000 1.062 228 V CA -0.648 61.423 62.300 -0.381 0.000 0.901 228 V CB 1.606 33.321 31.823 -0.181 0.000 1.003 228 V HN 0.405 nan 8.190 nan 0.000 0.425 229 F N 0.430 120.370 119.950 -0.017 0.000 2.620 229 F HA 0.712 5.239 4.527 -0.000 0.000 0.320 229 F C 0.342 176.135 175.800 -0.012 0.000 1.069 229 F CA -0.970 57.021 58.000 -0.015 0.000 0.953 229 F CB 2.152 41.141 39.000 -0.019 0.000 1.322 229 F HN 0.245 nan 8.300 nan 0.000 0.479 230 T N 3.380 118.058 114.554 0.207 0.000 2.809 230 T HA 0.536 4.885 4.350 -0.000 0.000 0.296 230 T C -0.739 174.024 174.700 0.105 0.000 1.015 230 T CA -0.279 61.887 62.100 0.110 0.000 0.954 230 T CB 0.206 69.113 68.868 0.066 0.000 0.950 230 T HN 0.156 nan 8.240 nan 0.000 0.450 231 I N 3.933 124.546 120.570 0.072 0.000 2.392 231 I HA 0.249 4.419 4.170 -0.000 0.000 0.295 231 I C 1.307 177.436 176.117 0.019 0.000 0.985 231 I CA -1.249 60.072 61.300 0.034 0.000 1.221 231 I CB 1.259 39.266 38.000 0.012 0.000 1.366 231 I HN 0.653 nan 8.210 nan 0.000 0.467 232 T N 2.494 117.055 114.554 0.011 0.000 2.708 232 T HA 0.330 4.680 4.350 -0.000 0.000 0.271 232 T C 1.219 175.921 174.700 0.003 0.000 0.985 232 T CA 0.287 62.391 62.100 0.007 0.000 1.229 232 T CB 0.006 68.880 68.868 0.011 0.000 0.934 232 T HN 1.141 nan 8.240 nan 0.000 0.522 233 G N 4.429 113.231 108.800 0.005 0.000 2.579 233 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.222 233 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.222 233 G C 1.379 176.280 174.900 0.002 0.000 1.201 233 G CA 0.170 45.271 45.100 0.002 0.000 0.710 233 G HN 0.634 nan 8.290 nan 0.000 0.516 234 R N 1.324 121.825 120.500 0.001 0.000 2.052 234 R HA 0.436 4.776 4.340 -0.000 0.000 0.226 234 R C 1.774 178.077 176.300 0.006 0.000 1.145 234 R CA 2.328 58.428 56.100 0.000 0.000 0.952 234 R CB -1.097 29.201 30.300 -0.005 0.000 0.847 234 R HN 1.801 nan 8.270 nan 0.000 0.431 235 G N -0.636 108.172 108.800 0.013 0.000 2.240 235 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.199 235 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.199 235 G C -1.198 173.722 174.900 0.034 0.000 1.342 235 G CA -0.382 44.729 45.100 0.019 0.000 1.145 235 G HN 0.101 nan 8.290 nan 0.000 0.477 236 T N 0.959 115.531 114.554 0.031 0.000 2.729 236 T HA 0.543 4.893 4.350 -0.000 0.000 0.296 236 T C -0.045 174.687 174.700 0.052 0.000 0.928 236 T CA -0.051 62.075 62.100 0.043 0.000 1.045 236 T CB 1.332 70.215 68.868 0.026 0.000 0.902 236 T HN 0.739 nan 8.240 nan 0.000 0.500 237 V N 2.954 122.925 119.914 0.095 0.000 2.459 237 V HA 0.750 4.870 4.120 -0.000 0.000 0.295 237 V C 0.056 176.236 176.094 0.143 0.000 1.029 237 V CA -0.921 61.446 62.300 0.112 0.000 0.874 237 V CB 1.629 33.532 31.823 0.134 0.000 0.985 237 V HN 1.023 nan 8.190 nan 0.000 0.438 238 A N 3.315 126.192 122.820 0.095 0.000 2.303 238 A HA 0.822 5.141 4.320 -0.000 0.000 0.320 238 A C 0.075 177.710 177.584 0.085 0.000 1.192 238 A CA -0.381 51.704 52.037 0.080 0.000 0.821 238 A CB 1.257 20.288 19.000 0.051 0.000 1.188 238 A HN 0.911 nan 8.150 nan 0.000 0.492 239 T N -0.200 114.415 114.554 0.100 0.000 2.925 239 T HA 0.886 5.236 4.350 -0.000 0.000 0.285 239 T C 0.136 174.852 174.700 0.027 0.000 1.021 239 T CA -0.035 62.099 62.100 0.056 0.000 1.042 239 T CB 1.761 70.687 68.868 0.096 0.000 1.037 239 T HN 2.094 nan 8.240 nan 0.000 0.481 240 G N 0.852 109.655 108.800 0.004 0.000 2.322 240 G HA2 0.449 4.409 3.960 -0.000 0.000 0.295 240 G HA3 0.449 4.409 3.960 -0.000 0.000 0.295 240 G C -1.768 173.145 174.900 0.022 0.000 1.369 240 G CA -1.093 44.021 45.100 0.022 0.000 0.821 240 G HN 0.784 nan 8.290 nan 0.000 0.536 241 R N 0.917 121.441 120.500 0.039 0.000 2.265 241 R HA 0.391 4.730 4.340 -0.000 0.000 0.328 241 R C 0.198 176.513 176.300 0.025 0.000 0.969 241 R CA -0.681 55.449 56.100 0.050 0.000 0.832 241 R CB 0.323 30.669 30.300 0.076 0.000 1.139 241 R HN 0.504 nan 8.270 nan 0.000 0.457 242 I N 4.500 125.092 120.570 0.036 0.000 2.752 242 I HA -0.148 4.022 4.170 -0.000 0.000 0.286 242 I C 1.416 177.532 176.117 -0.001 0.000 1.180 242 I CA 0.229 61.544 61.300 0.026 0.000 1.404 242 I CB 0.478 38.545 38.000 0.113 0.000 1.389 242 I HN 0.631 nan 8.210 nan 0.000 0.549 243 E N 6.867 127.023 120.200 -0.074 0.000 2.015 243 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 243 E C 0.550 177.138 176.600 -0.021 0.000 0.991 243 E CA 1.420 57.788 56.400 -0.052 0.000 0.802 243 E CB 0.296 29.937 29.700 -0.097 0.000 0.759 243 E HN 0.745 nan 8.360 nan 0.000 0.447 244 R N -3.072 117.406 120.500 -0.036 0.000 2.716 244 R HA 0.542 4.881 4.340 -0.000 0.000 0.271 244 R C 0.436 176.773 176.300 0.062 0.000 1.028 244 R CA -0.426 55.682 56.100 0.013 0.000 0.883 244 R CB 0.730 31.030 30.300 -0.000 0.000 1.250 244 R HN 0.222 nan 8.270 nan 0.000 0.465 245 G N 1.076 109.929 108.800 0.089 0.000 2.512 245 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.254 245 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.254 245 G C -1.077 173.928 174.900 0.175 0.000 1.199 245 G CA 0.423 45.603 45.100 0.134 0.000 0.941 245 G HN 1.079 nan 8.290 nan 0.000 0.569 246 K N -1.943 118.583 120.400 0.211 0.000 2.672 246 K HA 0.726 5.045 4.320 -0.000 0.000 0.295 246 K C -0.893 175.578 176.600 -0.214 0.000 1.042 246 K CA -0.509 55.827 56.287 0.082 0.000 0.869 246 K CB 1.787 34.302 32.500 0.025 0.000 1.541 246 K HN 1.984 nan 8.250 nan 0.000 0.396 247 V N -2.304 117.457 119.914 -0.255 0.000 3.178 247 V HA 0.765 4.885 4.120 -0.000 0.000 0.302 247 V C -1.734 174.236 176.094 -0.206 0.000 1.262 247 V CA -0.983 61.092 62.300 -0.376 0.000 1.030 247 V CB 1.903 33.379 31.823 -0.577 0.000 1.074 247 V HN 1.009 nan 8.190 nan 0.000 0.438 248 K N 0.878 121.164 120.400 -0.192 0.000 2.562 248 K HA 0.609 4.929 4.320 -0.000 0.000 0.267 248 K C -0.850 175.677 176.600 -0.121 0.000 0.938 248 K CA -0.735 55.478 56.287 -0.123 0.000 0.840 248 K CB 1.705 34.151 32.500 -0.089 0.000 1.390 248 K HN 0.694 nan 8.250 nan 0.000 0.428 249 V N 1.376 121.237 119.914 -0.089 0.000 2.975 249 V HA 0.057 4.176 4.120 -0.000 0.000 0.300 249 V C 1.715 177.769 176.094 -0.068 0.000 1.186 249 V CA 2.207 64.465 62.300 -0.071 0.000 1.311 249 V CB -0.264 31.528 31.823 -0.051 0.000 0.917 249 V HN 1.166 nan 8.190 nan 0.000 0.512 250 G N 2.907 111.671 108.800 -0.060 0.000 2.336 250 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.233 250 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.233 250 G C 0.008 174.870 174.900 -0.063 0.000 1.053 250 G CA 0.138 45.206 45.100 -0.053 0.000 0.625 250 G HN 0.715 nan 8.290 nan 0.000 0.511 251 D N 1.700 122.046 120.400 -0.091 0.000 2.414 251 D HA 0.397 5.037 4.640 -0.000 0.000 0.242 251 D C 0.485 176.734 176.300 -0.086 0.000 1.129 251 D CA 0.331 54.270 54.000 -0.102 0.000 0.885 251 D CB 1.245 41.942 40.800 -0.171 0.000 1.198 251 D HN 0.616 nan 8.370 nan 0.000 0.437 252 E N 0.982 121.147 120.200 -0.058 0.000 2.231 252 E HA 0.416 4.766 4.350 -0.000 0.000 0.277 252 E C -0.671 175.917 176.600 -0.020 0.000 0.999 252 E CA -0.784 55.595 56.400 -0.034 0.000 0.827 252 E CB 1.212 30.901 29.700 -0.019 0.000 1.101 252 E HN 0.279 nan 8.360 nan 0.000 0.393 253 V N 0.383 120.300 119.914 0.004 0.000 3.155 253 V HA 0.604 4.723 4.120 -0.000 0.000 0.313 253 V C -0.697 175.431 176.094 0.056 0.000 1.162 253 V CA -0.967 61.369 62.300 0.060 0.000 1.048 253 V CB 1.804 33.699 31.823 0.119 0.000 1.092 253 V HN 0.773 nan 8.190 nan 0.000 0.447 254 E N 0.606 120.852 120.200 0.077 0.000 2.176 254 E HA 0.577 4.927 4.350 -0.000 0.000 0.267 254 E C -1.197 175.420 176.600 0.029 0.000 0.893 254 E CA -0.722 55.701 56.400 0.038 0.000 0.761 254 E CB 1.831 31.544 29.700 0.022 0.000 1.133 254 E HN 0.697 nan 8.360 nan 0.000 0.409 255 I N 5.065 125.642 120.570 0.012 0.000 2.269 255 I HA 0.162 4.331 4.170 -0.000 0.000 0.293 255 I C -0.590 175.514 176.117 -0.023 0.000 1.106 255 I CA -0.533 60.766 61.300 -0.001 0.000 1.248 255 I CB 0.594 38.594 38.000 -0.001 0.000 1.444 255 I HN 0.167 nan 8.210 nan 0.000 0.497 256 V N 5.439 125.329 119.914 -0.041 0.000 2.472 256 V HA 0.868 4.988 4.120 -0.000 0.000 0.290 256 V C 0.644 176.694 176.094 -0.074 0.000 1.037 256 V CA -0.386 61.877 62.300 -0.062 0.000 0.908 256 V CB 0.999 32.771 31.823 -0.086 0.000 0.985 256 V HN 1.016 nan 8.190 nan 0.000 0.454 257 G N 2.919 111.673 108.800 -0.075 0.000 2.707 257 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.686 257 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.686 257 G C -0.259 174.610 174.900 -0.052 0.000 1.315 257 G CA -0.590 44.463 45.100 -0.078 0.000 0.832 257 G HN 1.490 nan 8.290 nan 0.000 0.573 258 L N -2.147 119.049 121.223 -0.046 0.000 4.001 258 L HA -0.052 4.288 4.340 -0.000 0.000 0.413 258 L C 0.830 177.687 176.870 -0.023 0.000 1.185 258 L CA 1.472 56.295 54.840 -0.028 0.000 0.963 258 L CB -1.881 40.163 42.059 -0.024 0.000 1.976 258 L HN 2.482 nan 8.230 nan 0.000 0.939 259 A N -2.686 120.119 122.820 -0.025 0.000 2.590 259 A HA 0.643 4.963 4.320 -0.000 0.000 0.296 259 A C -1.792 175.781 177.584 -0.019 0.000 1.050 259 A CA -0.458 51.568 52.037 -0.019 0.000 0.697 259 A CB 0.834 19.823 19.000 -0.018 0.000 1.277 259 A HN -0.092 nan 8.150 nan 0.000 0.411 260 P HA -0.176 nan 4.420 nan 0.000 0.209 260 P C 0.172 177.464 177.300 -0.013 0.000 1.080 260 P CA 1.470 64.563 63.100 -0.010 0.000 0.971 260 P CB 0.085 31.780 31.700 -0.008 0.000 0.768 261 E N -0.793 119.399 120.200 -0.013 0.000 2.202 261 E HA 0.256 4.606 4.350 -0.000 0.000 0.272 261 E C 0.044 176.634 176.600 -0.018 0.000 0.951 261 E CA -0.417 55.975 56.400 -0.014 0.000 0.813 261 E CB 1.429 31.123 29.700 -0.011 0.000 1.151 261 E HN 0.176 nan 8.360 nan 0.000 0.398 262 T N 0.445 114.986 114.554 -0.021 0.000 2.813 262 T HA 0.418 4.768 4.350 -0.000 0.000 0.297 262 T C 0.273 174.964 174.700 -0.015 0.000 1.036 262 T CA -0.535 61.551 62.100 -0.023 0.000 1.044 262 T CB 1.110 69.960 68.868 -0.030 0.000 0.993 262 T HN 0.482 nan 8.240 nan 0.000 0.535 263 R N 0.718 121.211 120.500 -0.011 0.000 2.725 263 R HA 0.500 4.840 4.340 -0.000 0.000 0.277 263 R C -1.094 175.206 176.300 -0.000 0.000 0.987 263 R CA -0.920 55.177 56.100 -0.006 0.000 0.901 263 R CB 1.615 31.912 30.300 -0.005 0.000 1.207 263 R HN 0.727 nan 8.270 nan 0.000 0.463 264 K N 1.379 121.780 120.400 0.001 0.000 2.098 264 K HA 0.509 4.829 4.320 -0.000 0.000 0.258 264 K C -1.006 175.597 176.600 0.004 0.000 0.973 264 K CA -0.431 55.859 56.287 0.004 0.000 0.898 264 K CB 2.067 34.569 32.500 0.002 0.000 1.057 264 K HN 0.755 nan 8.250 nan 0.000 0.447 265 T N -1.346 113.211 114.554 0.006 0.000 2.769 265 T HA 0.293 4.643 4.350 -0.000 0.000 0.306 265 T C -1.101 173.596 174.700 -0.005 0.000 1.400 265 T CA -0.878 61.222 62.100 0.001 0.000 1.007 265 T CB 1.207 70.078 68.868 0.005 0.000 1.392 265 T HN 0.175 nan 8.240 nan 0.000 0.500 266 V N 1.578 121.484 119.914 -0.013 0.000 2.417 266 V HA 0.590 4.710 4.120 -0.000 0.000 0.291 266 V C 0.407 176.482 176.094 -0.032 0.000 1.024 266 V CA -0.980 61.304 62.300 -0.027 0.000 0.861 266 V CB 1.586 33.393 31.823 -0.026 0.000 0.985 266 V HN 0.868 nan 8.190 nan 0.000 0.436 267 V N 4.964 124.846 119.914 -0.052 0.000 2.479 267 V HA 0.215 4.335 4.120 -0.000 0.000 0.281 267 V C 1.246 177.310 176.094 -0.051 0.000 1.031 267 V CA 1.178 63.445 62.300 -0.055 0.000 1.038 267 V CB 1.228 32.999 31.823 -0.087 0.000 0.981 267 V HN 1.126 nan 8.190 nan 0.000 0.478 268 T N 2.760 117.293 114.554 -0.035 0.000 3.069 268 T HA 0.517 4.867 4.350 -0.000 0.000 0.252 268 T C 0.603 175.284 174.700 -0.032 0.000 1.053 268 T CA 0.309 62.391 62.100 -0.031 0.000 0.964 268 T CB -0.058 68.797 68.868 -0.021 0.000 1.005 268 T HN 1.383 nan 8.240 nan 0.000 0.532 269 G N 0.052 108.830 108.800 -0.037 0.000 2.742 269 G HA2 0.557 4.517 3.960 -0.000 0.000 0.296 269 G HA3 0.557 4.517 3.960 -0.000 0.000 0.296 269 G C -2.016 172.855 174.900 -0.048 0.000 1.436 269 G CA -0.643 44.434 45.100 -0.037 0.000 0.928 269 G HN 0.276 nan 8.290 nan 0.000 0.520 270 V N 1.248 121.130 119.914 -0.053 0.000 2.610 270 V HA 0.519 4.639 4.120 -0.000 0.000 0.298 270 V C -0.467 175.583 176.094 -0.072 0.000 1.067 270 V CA -0.702 61.557 62.300 -0.068 0.000 0.894 270 V CB 1.433 33.211 31.823 -0.076 0.000 1.015 270 V HN 0.863 nan 8.190 nan 0.000 0.432 271 E N 3.390 123.533 120.200 -0.095 0.000 2.431 271 E HA 0.787 5.137 4.350 -0.000 0.000 0.268 271 E C -1.161 175.328 176.600 -0.186 0.000 0.953 271 E CA -1.155 55.181 56.400 -0.107 0.000 0.810 271 E CB 3.171 32.816 29.700 -0.091 0.000 1.369 271 E HN 0.564 nan 8.360 nan 0.000 0.440 272 M N 1.285 120.759 119.600 -0.209 0.000 2.298 272 M HA 0.175 4.655 4.480 -0.000 0.000 0.255 272 M C -1.613 174.594 176.300 -0.155 0.000 1.021 272 M CA -0.202 54.887 55.300 -0.352 0.000 0.968 272 M CB 1.058 33.279 32.600 -0.632 0.000 2.037 272 M HN 0.601 nan 8.290 nan 0.000 0.478 273 H N 3.861 122.888 119.070 -0.071 0.000 2.592 273 H HA -0.156 4.400 4.556 -0.000 0.000 0.323 273 H C 0.009 175.338 175.328 0.001 0.000 1.117 273 H CA 1.333 57.379 56.048 -0.004 0.000 1.120 273 H CB -1.136 28.673 29.762 0.079 0.000 1.561 273 H HN 0.905 nan 8.280 nan 0.000 0.409 274 R N -1.342 119.165 120.500 0.012 0.000 3.627 274 R HA -0.218 4.122 4.340 -0.000 0.000 0.281 274 R C -0.399 175.924 176.300 0.038 0.000 1.140 274 R CA 1.560 57.661 56.100 0.001 0.000 0.761 274 R CB -0.881 29.424 30.300 0.007 0.000 1.181 274 R HN 0.497 nan 8.270 nan 0.000 0.472 275 K N -0.186 120.248 120.400 0.057 0.000 2.507 275 K HA 0.281 4.601 4.320 -0.000 0.000 0.251 275 K C -0.291 176.354 176.600 0.075 0.000 0.943 275 K CA -0.776 55.568 56.287 0.096 0.000 0.794 275 K CB 2.080 34.705 32.500 0.207 0.000 1.188 275 K HN -0.132 nan 8.250 nan 0.000 0.428 276 T N 2.439 117.025 114.554 0.053 0.000 2.946 276 T HA 0.029 4.379 4.350 -0.000 0.000 0.312 276 T C -0.357 174.383 174.700 0.067 0.000 1.066 276 T CA 0.235 62.355 62.100 0.034 0.000 1.138 276 T CB 0.123 69.004 68.868 0.022 0.000 1.014 276 T HN 0.243 nan 8.240 nan 0.000 0.544 277 L N 2.823 124.058 121.223 0.021 0.000 2.408 277 L HA 0.344 4.684 4.340 -0.000 0.000 0.268 277 L C 1.010 177.880 176.870 -0.001 0.000 0.986 277 L CA -0.282 54.574 54.840 0.027 0.000 0.820 277 L CB 1.955 43.983 42.059 -0.051 0.000 1.303 277 L HN 0.536 nan 8.230 nan 0.000 0.411 278 Q N 1.642 121.447 119.800 0.008 0.000 1.990 278 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 278 Q C -0.141 175.841 176.000 -0.031 0.000 0.980 278 Q CA 1.363 57.159 55.803 -0.011 0.000 0.832 278 Q CB 0.290 29.026 28.738 -0.004 0.000 0.897 278 Q HN 0.673 nan 8.270 nan 0.000 0.427 279 E N -0.602 119.580 120.200 -0.031 0.000 2.290 279 E HA 0.462 4.812 4.350 -0.000 0.000 0.274 279 E C -1.218 175.351 176.600 -0.052 0.000 0.889 279 E CA -0.371 55.998 56.400 -0.051 0.000 0.760 279 E CB 1.680 31.352 29.700 -0.045 0.000 1.206 279 E HN 0.174 nan 8.360 nan 0.000 0.419 280 G N 3.855 112.611 108.800 -0.072 0.000 2.400 280 G HA2 0.590 4.550 3.960 -0.000 0.000 0.301 280 G HA3 0.590 4.550 3.960 -0.000 0.000 0.301 280 G C -0.118 174.764 174.900 -0.029 0.000 1.154 280 G CA -0.614 44.443 45.100 -0.072 0.000 0.852 280 G HN 0.564 nan 8.290 nan 0.000 0.511 281 I N -1.080 119.481 120.570 -0.015 0.000 3.002 281 I HA 0.805 4.975 4.170 -0.000 0.000 0.310 281 I C 0.571 176.718 176.117 0.050 0.000 1.087 281 I CA -1.562 59.755 61.300 0.029 0.000 1.017 281 I CB 2.113 40.126 38.000 0.022 0.000 1.226 281 I HN 0.641 nan 8.210 nan 0.000 0.443 282 A N 2.694 125.560 122.820 0.076 0.000 2.581 282 A HA 0.353 4.673 4.320 -0.000 0.000 0.257 282 A C 1.327 178.959 177.584 0.080 0.000 1.022 282 A CA 1.112 53.194 52.037 0.075 0.000 0.812 282 A CB -1.448 17.592 19.000 0.065 0.000 0.918 282 A HN 1.979 nan 8.150 nan 0.000 0.516 283 G N 2.275 111.132 108.800 0.094 0.000 2.278 283 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.210 283 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.210 283 G C -0.093 174.922 174.900 0.192 0.000 1.000 283 G CA 0.126 45.325 45.100 0.166 0.000 0.635 283 G HN 0.796 nan 8.290 nan 0.000 0.495 284 D N 0.719 121.133 120.400 0.023 0.000 2.389 284 D HA 0.296 4.936 4.640 -0.000 0.000 0.247 284 D C 0.258 176.515 176.300 -0.073 0.000 1.128 284 D CA 0.147 54.050 54.000 -0.161 0.000 0.884 284 D CB 0.916 41.579 40.800 -0.229 0.000 1.194 284 D HN 0.395 nan 8.370 nan 0.000 0.441 285 N N 1.491 120.122 118.700 -0.114 0.000 2.500 285 N HA 0.284 5.024 4.740 -0.000 0.000 0.236 285 N C -0.236 175.156 175.510 -0.197 0.000 1.022 285 N CA -0.588 52.430 53.050 -0.054 0.000 0.935 285 N CB 0.576 39.073 38.487 0.017 0.000 1.147 285 N HN 0.226 nan 8.380 nan 0.000 0.512 286 V N 0.981 120.811 119.914 -0.139 0.000 3.420 286 V HA 0.952 5.072 4.120 -0.000 0.000 0.295 286 V C 0.407 176.424 176.094 -0.129 0.000 1.201 286 V CA -0.603 61.601 62.300 -0.161 0.000 0.995 286 V CB 1.181 32.936 31.823 -0.114 0.000 1.244 286 V HN 0.481 nan 8.190 nan 0.000 0.466 287 G N 0.437 109.174 108.800 -0.104 0.000 2.740 287 G HA2 0.658 4.618 3.960 -0.000 0.000 0.296 287 G HA3 0.658 4.618 3.960 -0.000 0.000 0.296 287 G C -1.598 173.279 174.900 -0.037 0.000 1.439 287 G CA -0.718 44.343 45.100 -0.066 0.000 1.066 287 G HN 0.827 nan 8.290 nan 0.000 0.527 288 L N 2.348 123.572 121.223 0.002 0.000 2.381 288 L HA 0.489 4.828 4.340 -0.000 0.000 0.274 288 L C -0.694 176.181 176.870 0.008 0.000 0.988 288 L CA -1.051 53.788 54.840 -0.001 0.000 0.824 288 L CB 2.199 44.268 42.059 0.018 0.000 1.263 288 L HN 0.368 nan 8.230 nan 0.000 0.410 289 L N 4.206 125.425 121.223 -0.007 0.000 2.349 289 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 289 L C -0.735 176.134 176.870 -0.001 0.000 1.115 289 L CA 0.234 55.074 54.840 -0.000 0.000 0.820 289 L CB 1.024 43.078 42.059 -0.009 0.000 1.135 289 L HN 0.397 nan 8.230 nan 0.000 0.445 290 L N 4.801 126.028 121.223 0.007 0.000 2.356 290 L HA 0.530 4.870 4.340 -0.000 0.000 0.277 290 L C 0.070 176.941 176.870 0.001 0.000 0.996 290 L CA -0.776 54.067 54.840 0.004 0.000 0.822 290 L CB 1.513 43.580 42.059 0.013 0.000 1.256 290 L HN 0.500 nan 8.230 nan 0.000 0.413 291 R N 2.545 123.043 120.500 -0.004 0.000 2.507 291 R HA 0.199 4.539 4.340 -0.000 0.000 0.341 291 R C 1.036 177.335 176.300 -0.001 0.000 0.960 291 R CA 1.151 57.248 56.100 -0.004 0.000 1.032 291 R CB -0.160 30.135 30.300 -0.008 0.000 0.933 291 R HN 0.927 nan 8.270 nan 0.000 0.418 292 G N 3.183 111.983 108.800 0.000 0.000 2.305 292 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.287 292 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.287 292 G C -0.123 174.778 174.900 0.002 0.000 1.036 292 G CA 0.378 45.479 45.100 0.001 0.000 0.887 292 G HN 0.716 nan 8.290 nan 0.000 0.505 293 V N -1.825 118.092 119.914 0.004 0.000 2.513 293 V HA 0.924 5.044 4.120 -0.000 0.000 0.299 293 V C 0.576 176.672 176.094 0.004 0.000 1.035 293 V CA -0.191 62.111 62.300 0.003 0.000 0.889 293 V CB 1.571 33.397 31.823 0.005 0.000 0.988 293 V HN 1.121 nan 8.190 nan 0.000 0.440 294 S N 4.224 119.925 115.700 0.001 0.000 2.686 294 S HA 0.434 4.904 4.470 -0.000 0.000 0.270 294 S C 0.950 175.549 174.600 -0.002 0.000 1.194 294 S CA -0.444 57.757 58.200 0.001 0.000 0.990 294 S CB 1.165 64.365 63.200 -0.001 0.000 1.029 294 S HN 0.860 nan 8.310 nan 0.000 0.560 295 R N 0.573 121.070 120.500 -0.004 0.000 2.115 295 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 295 R C 2.011 178.299 176.300 -0.019 0.000 1.111 295 R CA 1.518 57.609 56.100 -0.015 0.000 0.976 295 R CB -0.360 29.928 30.300 -0.020 0.000 0.870 295 R HN 0.800 nan 8.270 nan 0.000 0.445 296 E N 0.263 120.455 120.200 -0.013 0.000 2.110 296 E HA -0.200 4.149 4.350 -0.000 0.000 0.193 296 E C 1.244 177.836 176.600 -0.013 0.000 0.988 296 E CA 1.227 57.619 56.400 -0.013 0.000 0.804 296 E CB -0.031 29.664 29.700 -0.009 0.000 0.745 296 E HN 0.553 nan 8.360 nan 0.000 0.458 297 E N 0.689 120.883 120.200 -0.010 0.000 2.502 297 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 297 E C -0.160 176.433 176.600 -0.011 0.000 1.062 297 E CA 0.101 56.496 56.400 -0.009 0.000 0.867 297 E CB 0.444 30.141 29.700 -0.006 0.000 0.888 297 E HN -0.011 nan 8.360 nan 0.000 0.510 298 V N 1.174 121.079 119.914 -0.015 0.000 2.808 298 V HA 0.411 4.531 4.120 -0.000 0.000 0.308 298 V C -0.592 175.484 176.094 -0.029 0.000 1.099 298 V CA -1.119 61.171 62.300 -0.017 0.000 0.920 298 V CB 1.863 33.680 31.823 -0.009 0.000 1.014 298 V HN 0.234 nan 8.190 nan 0.000 0.425 299 E N 2.211 122.393 120.200 -0.030 0.000 2.401 299 E HA 0.468 4.818 4.350 -0.000 0.000 0.280 299 E C -0.809 175.771 176.600 -0.034 0.000 1.039 299 E CA -1.231 55.144 56.400 -0.041 0.000 0.814 299 E CB 2.029 31.709 29.700 -0.034 0.000 1.275 299 E HN 0.656 nan 8.360 nan 0.000 0.448 300 R N 0.389 120.865 120.500 -0.041 0.000 2.619 300 R HA 0.171 4.511 4.340 -0.000 0.000 0.268 300 R C 0.836 177.130 176.300 -0.010 0.000 0.990 300 R CA 2.067 58.153 56.100 -0.024 0.000 1.092 300 R CB -0.235 30.051 30.300 -0.023 0.000 0.935 300 R HN 0.991 nan 8.270 nan 0.000 0.415 301 G N 2.035 110.836 108.800 0.001 0.000 2.284 301 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.230 301 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.230 301 G C 0.000 174.893 174.900 -0.013 0.000 1.021 301 G CA 0.317 45.421 45.100 0.006 0.000 0.619 301 G HN 0.656 nan 8.290 nan 0.000 0.510 302 Q N -0.309 119.477 119.800 -0.023 0.000 2.272 302 Q HA 0.716 5.056 4.340 -0.000 0.000 0.192 302 Q C -0.281 175.692 176.000 -0.045 0.000 1.059 302 Q CA -0.295 55.486 55.803 -0.037 0.000 1.084 302 Q CB 1.696 30.415 28.738 -0.032 0.000 1.139 302 Q HN 0.300 nan 8.270 nan 0.000 0.593 303 V N 0.537 120.416 119.914 -0.059 0.000 3.007 303 V HA 0.383 4.503 4.120 -0.000 0.000 0.311 303 V C -1.136 174.915 176.094 -0.071 0.000 1.120 303 V CA -0.768 61.485 62.300 -0.079 0.000 0.980 303 V CB 2.167 33.924 31.823 -0.110 0.000 1.033 303 V HN 0.482 nan 8.190 nan 0.000 0.429 304 L N 3.732 124.896 121.223 -0.099 0.000 2.287 304 L HA 0.895 5.235 4.340 -0.000 0.000 0.287 304 L C 0.023 176.772 176.870 -0.200 0.000 1.022 304 L CA -0.235 54.587 54.840 -0.031 0.000 0.814 304 L CB 1.455 43.581 42.059 0.112 0.000 1.217 304 L HN 0.801 nan 8.230 nan 0.000 0.420 305 A N 3.418 126.224 122.820 -0.023 0.000 2.569 305 A HA 0.494 4.814 4.320 -0.000 0.000 0.290 305 A C -0.949 176.737 177.584 0.169 0.000 1.136 305 A CA -0.806 51.218 52.037 -0.022 0.000 0.710 305 A CB 1.592 20.537 19.000 -0.091 0.000 1.303 305 A HN 0.636 nan 8.150 nan 0.000 0.413 306 K N 1.030 121.532 120.400 0.171 0.000 2.436 306 K HA 0.221 4.541 4.320 -0.000 0.000 0.282 306 K C -2.379 174.259 176.600 0.064 0.000 1.044 306 K CA -1.071 55.300 56.287 0.140 0.000 1.028 306 K CB 0.034 32.599 32.500 0.108 0.000 0.919 306 K HN 0.265 nan 8.250 nan 0.000 0.474 307 P HA -0.087 nan 4.420 nan 0.000 0.261 307 P C 0.481 177.787 177.300 0.011 0.000 1.173 307 P CA 1.161 64.275 63.100 0.024 0.000 0.760 307 P CB 0.576 32.287 31.700 0.018 0.000 0.783 308 G N 3.135 111.935 108.800 -0.001 0.000 2.353 308 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.258 308 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.258 308 G C 1.441 176.334 174.900 -0.012 0.000 1.013 308 G CA 0.815 45.910 45.100 -0.008 0.000 0.622 308 G HN 0.622 nan 8.290 nan 0.000 0.535 309 S N -0.474 115.222 115.700 -0.006 0.000 2.465 309 S HA 0.274 4.744 4.470 -0.000 0.000 0.241 309 S C 0.936 175.513 174.600 -0.039 0.000 1.000 309 S CA 1.359 59.551 58.200 -0.013 0.000 0.964 309 S CB 0.060 63.260 63.200 -0.001 0.000 0.763 309 S HN 0.844 nan 8.310 nan 0.000 0.512 310 I N 1.072 121.609 120.570 -0.055 0.000 2.802 310 I HA 0.279 4.449 4.170 -0.000 0.000 0.298 310 I C -0.976 175.065 176.117 -0.127 0.000 1.176 310 I CA -0.798 60.445 61.300 -0.095 0.000 1.025 310 I CB 2.567 40.498 38.000 -0.116 0.000 1.243 310 I HN 0.052 nan 8.210 nan 0.000 0.424 311 T N 3.021 117.458 114.554 -0.195 0.000 2.756 311 T HA 0.518 4.868 4.350 -0.000 0.000 0.290 311 T C -2.661 171.665 174.700 -0.624 0.000 0.985 311 T CA -1.904 60.008 62.100 -0.313 0.000 0.955 311 T CB 1.059 69.846 68.868 -0.134 0.000 0.930 311 T HN 0.187 nan 8.240 nan 0.000 0.451 312 P HA 0.420 nan 4.420 nan 0.000 0.277 312 P C -0.612 176.435 177.300 -0.422 0.000 1.240 312 P CA -0.385 62.481 63.100 -0.391 0.000 0.798 312 P CB 0.891 32.481 31.700 -0.183 0.000 0.979 313 H N -0.147 118.840 119.070 -0.139 0.000 3.024 313 H HA 0.531 5.087 4.556 -0.000 0.000 0.305 313 H C 0.931 176.215 175.328 -0.073 0.000 1.506 313 H CA -0.295 55.689 56.048 -0.107 0.000 1.324 313 H CB 1.311 30.994 29.762 -0.132 0.000 1.925 313 H HN 0.400 nan 8.280 nan 0.000 0.661 314 T N -2.878 111.761 114.554 0.143 0.000 3.525 314 T HA 0.300 4.650 4.350 -0.000 0.000 0.286 314 T C 0.185 174.954 174.700 0.115 0.000 0.944 314 T CA -0.242 61.909 62.100 0.085 0.000 1.063 314 T CB 0.960 69.851 68.868 0.039 0.000 1.179 314 T HN 0.203 nan 8.240 nan 0.000 0.493 315 K N 1.315 121.764 120.400 0.082 0.000 2.221 315 K HA 0.775 5.095 4.320 -0.000 0.000 0.243 315 K C -1.423 175.278 176.600 0.169 0.000 0.968 315 K CA -1.024 55.274 56.287 0.019 0.000 0.846 315 K CB 1.881 34.346 32.500 -0.057 0.000 1.141 315 K HN 0.456 nan 8.250 nan 0.000 0.434 316 F N -2.166 117.727 119.950 -0.096 0.000 2.765 316 F HA 0.340 4.867 4.527 -0.000 0.000 0.313 316 F C -1.048 174.733 175.800 -0.032 0.000 1.136 316 F CA -1.218 56.733 58.000 -0.081 0.000 0.952 316 F CB 0.886 39.823 39.000 -0.106 0.000 1.268 316 F HN 0.385 nan 8.300 nan 0.000 0.441 317 E N 1.155 121.438 120.200 0.139 0.000 2.318 317 E HA 0.808 5.158 4.350 -0.000 0.000 0.265 317 E C -1.014 175.716 176.600 0.216 0.000 1.069 317 E CA -0.720 55.723 56.400 0.071 0.000 0.893 317 E CB 1.674 31.421 29.700 0.078 0.000 1.076 317 E HN 1.001 nan 8.360 nan 0.000 0.414 318 A N 1.607 124.493 122.820 0.110 0.000 2.566 318 A HA 0.418 4.738 4.320 -0.000 0.000 0.297 318 A C -1.241 176.343 177.584 -0.000 0.000 1.059 318 A CA -0.627 51.539 52.037 0.216 0.000 0.691 318 A CB 1.864 21.137 19.000 0.454 0.000 1.282 318 A HN 0.383 nan 8.150 nan 0.000 0.401 319 S N 1.228 116.969 115.700 0.068 0.000 2.429 319 S HA 0.680 5.150 4.470 -0.000 0.000 0.302 319 S C -0.514 174.074 174.600 -0.019 0.000 1.115 319 S CA -0.330 57.865 58.200 -0.008 0.000 1.095 319 S CB 0.177 63.395 63.200 0.030 0.000 0.987 319 S HN 1.143 nan 8.310 nan 0.000 0.474 320 V N 4.844 124.710 119.914 -0.080 0.000 3.074 320 V HA 0.593 4.712 4.120 -0.000 0.000 0.314 320 V C -1.301 174.865 176.094 0.119 0.000 1.117 320 V CA -0.942 61.353 62.300 -0.009 0.000 1.014 320 V CB 1.958 33.748 31.823 -0.054 0.000 1.057 320 V HN 0.860 nan 8.190 nan 0.000 0.438 321 Y N 2.606 122.924 120.300 0.031 0.000 2.361 321 Y HA 0.682 5.232 4.550 -0.000 0.000 0.337 321 Y C -0.901 175.067 175.900 0.114 0.000 0.965 321 Y CA -1.035 57.103 58.100 0.064 0.000 1.091 321 Y CB 1.340 39.819 38.460 0.032 0.000 1.182 321 Y HN 0.450 nan 8.280 nan 0.000 0.450 322 I N 7.166 127.350 120.570 -0.645 0.000 2.385 322 I HA 0.274 4.444 4.170 -0.000 0.000 0.294 322 I C -0.160 175.449 176.117 -0.846 0.000 0.988 322 I CA -0.642 60.416 61.300 -0.403 0.000 1.265 322 I CB 1.372 39.336 38.000 -0.060 0.000 1.388 322 I HN 0.632 nan 8.210 nan 0.000 0.480 323 L N 5.220 126.259 121.223 -0.305 0.000 2.399 323 L HA 0.354 4.694 4.340 -0.000 0.000 0.266 323 L C 0.673 177.526 176.870 -0.029 0.000 1.114 323 L CA -0.852 53.939 54.840 -0.081 0.000 0.804 323 L CB 0.514 42.654 42.059 0.135 0.000 1.146 323 L HN 0.497 nan 8.230 nan 0.000 0.451 324 K N 1.058 121.502 120.400 0.074 0.000 2.258 324 K HA 0.037 4.357 4.320 -0.000 0.000 0.264 324 K C 0.855 177.503 176.600 0.079 0.000 1.007 324 K CA -0.291 56.040 56.287 0.073 0.000 0.941 324 K CB 1.065 33.630 32.500 0.108 0.000 0.966 324 K HN 0.446 nan 8.250 nan 0.000 0.480 325 K N 2.211 122.656 120.400 0.075 0.000 2.063 325 K HA -0.268 4.052 4.320 -0.000 0.000 0.208 325 K C 1.775 178.415 176.600 0.067 0.000 1.048 325 K CA 1.888 58.227 56.287 0.087 0.000 0.928 325 K CB 0.081 32.636 32.500 0.093 0.000 0.713 325 K HN 0.646 nan 8.250 nan 0.000 0.442 326 E N 0.735 120.973 120.200 0.064 0.000 2.118 326 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 326 E C 0.684 177.331 176.600 0.077 0.000 0.992 326 E CA 1.299 57.734 56.400 0.058 0.000 0.804 326 E CB 0.090 29.825 29.700 0.058 0.000 0.741 326 E HN 0.398 nan 8.360 nan 0.000 0.458 327 E N -1.073 119.192 120.200 0.109 0.000 2.359 327 E HA 0.100 4.450 4.350 -0.000 0.000 0.187 327 E C 0.484 177.150 176.600 0.110 0.000 1.081 327 E CA 0.263 56.753 56.400 0.151 0.000 0.929 327 E CB 0.382 30.224 29.700 0.237 0.000 1.086 327 E HN 0.504 nan 8.360 nan 0.000 0.462 328 G N 0.523 109.366 108.800 0.072 0.000 2.157 328 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 328 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 328 G C 0.536 175.465 174.900 0.049 0.000 0.979 328 G CA -0.147 44.982 45.100 0.048 0.000 0.650 328 G HN 0.508 nan 8.290 nan 0.000 0.529 329 G N -0.811 108.028 108.800 0.065 0.000 2.543 329 G HA2 0.612 4.572 3.960 -0.000 0.000 0.267 329 G HA3 0.612 4.572 3.960 -0.000 0.000 0.267 329 G C 0.390 175.333 174.900 0.071 0.000 1.406 329 G CA -0.575 44.558 45.100 0.055 0.000 1.048 329 G HN 0.470 nan 8.290 nan 0.000 0.548 330 R N -1.305 119.219 120.500 0.040 0.000 2.726 330 R HA 0.279 4.619 4.340 -0.000 0.000 0.272 330 R C 0.325 176.652 176.300 0.045 0.000 1.097 330 R CA 0.239 56.341 56.100 0.004 0.000 1.198 330 R CB 0.284 30.544 30.300 -0.067 0.000 1.114 330 R HN 0.862 nan 8.270 nan 0.000 0.550 331 H N -3.025 116.033 119.070 -0.020 0.000 2.885 331 H HA 0.239 4.795 4.556 -0.000 0.000 0.254 331 H C -0.789 174.522 175.328 -0.030 0.000 1.185 331 H CA -0.502 55.536 56.048 -0.018 0.000 1.029 331 H CB 0.526 30.281 29.762 -0.012 0.000 1.743 331 H HN 0.508 nan 8.280 nan 0.000 0.632 332 T N -1.963 112.396 114.554 -0.326 0.000 2.933 332 T HA 0.619 4.969 4.350 -0.000 0.000 0.305 332 T C 0.609 175.176 174.700 -0.221 0.000 1.092 332 T CA -0.494 61.453 62.100 -0.256 0.000 1.008 332 T CB 1.882 70.543 68.868 -0.345 0.000 1.102 332 T HN 0.408 nan 8.240 nan 0.000 0.469 333 G N 1.318 109.981 108.800 -0.228 0.000 2.667 333 G HA2 0.554 4.514 3.960 -0.000 0.000 0.250 333 G HA3 0.554 4.514 3.960 -0.000 0.000 0.250 333 G C -0.598 173.998 174.900 -0.507 0.000 1.212 333 G CA -0.672 44.234 45.100 -0.323 0.000 0.874 333 G HN 0.965 nan 8.290 nan 0.000 0.561 334 F N -2.145 117.342 119.950 -0.772 0.000 2.650 334 F HA 0.868 5.395 4.527 -0.000 0.000 0.320 334 F C -1.196 173.998 175.800 -1.010 0.000 1.091 334 F CA -2.145 55.220 58.000 -1.059 0.000 0.962 334 F CB 1.347 39.726 39.000 -1.035 0.000 1.363 334 F HN 0.356 nan 8.300 nan 0.000 0.482 335 F N -1.530 118.387 119.950 -0.055 0.000 2.790 335 F HA 0.639 5.166 4.527 -0.000 0.000 0.337 335 F C 0.206 176.035 175.800 0.047 0.000 1.163 335 F CA -1.585 56.359 58.000 -0.092 0.000 0.997 335 F CB 0.586 39.548 39.000 -0.064 0.000 1.437 335 F HN 0.506 nan 8.300 nan 0.000 0.512 336 T N 0.765 115.468 114.554 0.248 0.000 2.939 336 T HA 0.358 4.708 4.350 -0.000 0.000 0.319 336 T C 0.972 175.785 174.700 0.188 0.000 1.082 336 T CA 1.722 63.913 62.100 0.153 0.000 1.133 336 T CB 0.083 69.003 68.868 0.087 0.000 1.019 336 T HN 1.154 nan 8.240 nan 0.000 0.548 337 G N 1.485 110.377 108.800 0.154 0.000 2.258 337 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.233 337 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.233 337 G C 0.060 175.080 174.900 0.201 0.000 1.006 337 G CA -0.088 45.100 45.100 0.147 0.000 0.620 337 G HN 0.780 nan 8.290 nan 0.000 0.511 338 Y N 4.319 124.664 120.300 0.076 0.000 2.745 338 Y HA 0.405 4.955 4.550 -0.000 0.000 0.335 338 Y C 1.095 176.986 175.900 -0.015 0.000 1.212 338 Y CA -0.504 57.605 58.100 0.015 0.000 1.535 338 Y CB 0.233 38.684 38.460 -0.015 0.000 1.220 338 Y HN 0.497 nan 8.280 nan 0.000 0.531 339 R N 8.700 129.170 120.500 -0.051 0.000 2.363 339 R HA 0.484 4.824 4.340 -0.000 0.000 0.297 339 R C -3.185 172.865 176.300 -0.417 0.000 1.208 339 R CA -1.684 54.284 56.100 -0.220 0.000 1.121 339 R CB 1.487 31.769 30.300 -0.030 0.000 1.124 339 R HN 0.338 nan 8.270 nan 0.000 0.561 340 P HA 0.293 nan 4.420 nan 0.000 0.321 340 P C -1.066 175.964 177.300 -0.451 0.000 1.304 340 P CA -0.640 62.062 63.100 -0.664 0.000 0.759 340 P CB 0.858 31.965 31.700 -0.989 0.000 1.385 341 Q N -0.994 118.551 119.800 -0.424 0.000 2.282 341 Q HA 0.549 4.889 4.340 -0.000 0.000 0.260 341 Q C -1.058 174.658 176.000 -0.473 0.000 0.964 341 Q CA -0.033 55.589 55.803 -0.303 0.000 0.880 341 Q CB 0.789 29.443 28.738 -0.140 0.000 1.286 341 Q HN 0.247 nan 8.270 nan 0.000 0.445 342 F N 1.560 121.413 119.950 -0.162 0.000 2.436 342 F HA 0.448 4.974 4.527 -0.000 0.000 0.340 342 F C -0.639 174.813 175.800 -0.580 0.000 1.113 342 F CA -0.765 57.081 58.000 -0.257 0.000 1.022 342 F CB 0.860 39.674 39.000 -0.310 0.000 1.128 342 F HN 0.406 nan 8.300 nan 0.000 0.466 343 Y N 3.097 123.220 120.300 -0.295 0.000 2.345 343 Y HA 0.534 5.084 4.550 -0.000 0.000 0.331 343 Y C -1.086 174.638 175.900 -0.294 0.000 0.959 343 Y CA -1.201 56.784 58.100 -0.191 0.000 1.204 343 Y CB 0.973 39.389 38.460 -0.073 0.000 1.135 343 Y HN 0.363 nan 8.280 nan 0.000 0.477 344 F N 2.977 123.053 119.950 0.210 0.000 2.499 344 F HA 0.618 5.145 4.527 -0.000 0.000 0.333 344 F C 0.601 176.459 175.800 0.097 0.000 1.138 344 F CA -1.373 56.717 58.000 0.150 0.000 0.945 344 F CB 1.524 40.543 39.000 0.032 0.000 1.181 344 F HN 0.507 nan 8.300 nan 0.000 0.435 345 R N -0.090 120.567 120.500 0.263 0.000 3.869 345 R HA -0.259 4.081 4.340 -0.000 0.000 0.424 345 R C 1.454 177.847 176.300 0.155 0.000 0.241 345 R CA 2.154 58.353 56.100 0.165 0.000 1.351 345 R CB -1.518 28.854 30.300 0.119 0.000 0.979 345 R HN 0.787 nan 8.270 nan 0.000 0.572 346 T N -1.227 113.398 114.554 0.118 0.000 3.107 346 T HA 0.166 4.516 4.350 -0.000 0.000 0.249 346 T C 0.374 175.134 174.700 0.100 0.000 1.096 346 T CA 0.561 62.722 62.100 0.101 0.000 1.012 346 T CB 0.017 68.923 68.868 0.064 0.000 0.977 346 T HN 0.407 nan 8.240 nan 0.000 0.527 347 T N 3.692 118.323 114.554 0.130 0.000 2.907 347 T HA 0.518 4.868 4.350 -0.000 0.000 0.284 347 T C -0.919 173.800 174.700 0.032 0.000 1.004 347 T CA -0.829 61.335 62.100 0.107 0.000 1.063 347 T CB 1.461 70.430 68.868 0.169 0.000 0.992 347 T HN 0.519 nan 8.240 nan 0.000 0.483 348 D N 0.653 120.987 120.400 -0.110 0.000 2.736 348 D HA 0.446 5.086 4.640 -0.000 0.000 0.243 348 D C -1.054 175.113 176.300 -0.221 0.000 1.304 348 D CA -0.657 53.048 54.000 -0.493 0.000 0.934 348 D CB 1.211 41.509 40.800 -0.836 0.000 1.382 348 D HN 0.380 nan 8.370 nan 0.000 0.571 349 V N 0.257 120.114 119.914 -0.097 0.000 2.971 349 V HA 0.565 4.685 4.120 -0.000 0.000 0.309 349 V C 0.449 176.624 176.094 0.136 0.000 1.130 349 V CA -0.930 61.398 62.300 0.047 0.000 0.964 349 V CB 1.556 33.465 31.823 0.144 0.000 1.029 349 V HN 0.570 nan 8.190 nan 0.000 0.427 350 T N 2.535 117.146 114.554 0.094 0.000 2.884 350 T HA 0.623 4.973 4.350 -0.000 0.000 0.298 350 T C 0.381 175.209 174.700 0.213 0.000 0.998 350 T CA 0.512 62.686 62.100 0.123 0.000 1.124 350 T CB 1.061 69.951 68.868 0.037 0.000 0.931 350 T HN 1.288 nan 8.240 nan 0.000 0.531 351 G N 1.063 110.075 108.800 0.354 0.000 2.682 351 G HA2 0.540 4.499 3.960 -0.000 0.000 0.300 351 G HA3 0.540 4.499 3.960 -0.000 0.000 0.300 351 G C -1.106 173.920 174.900 0.210 0.000 1.391 351 G CA -0.595 44.660 45.100 0.257 0.000 0.990 351 G HN 0.664 nan 8.290 nan 0.000 0.501 352 V N 1.873 121.828 119.914 0.068 0.000 2.432 352 V HA 0.247 4.367 4.120 -0.000 0.000 0.271 352 V C 0.579 176.700 176.094 0.045 0.000 1.046 352 V CA -0.503 61.827 62.300 0.050 0.000 0.945 352 V CB 1.024 32.862 31.823 0.025 0.000 0.992 352 V HN 0.530 nan 8.190 nan 0.000 0.471 353 V N 6.646 126.604 119.914 0.073 0.000 2.649 353 V HA 0.420 4.540 4.120 -0.000 0.000 0.292 353 V C 0.415 176.508 176.094 -0.001 0.000 1.055 353 V CA -0.591 61.723 62.300 0.023 0.000 1.023 353 V CB 0.955 32.758 31.823 -0.034 0.000 0.992 353 V HN 0.760 nan 8.190 nan 0.000 0.480 354 R N 4.334 124.829 120.500 -0.008 0.000 2.435 354 R HA 0.481 4.821 4.340 -0.000 0.000 0.308 354 R C -1.142 175.183 176.300 0.042 0.000 0.975 354 R CA -0.633 55.480 56.100 0.021 0.000 0.867 354 R CB 1.633 31.950 30.300 0.028 0.000 1.171 354 R HN 0.601 nan 8.270 nan 0.000 0.470 355 L N 5.076 126.306 121.223 0.012 0.000 2.410 355 L HA 0.243 4.583 4.340 -0.000 0.000 0.273 355 L C -1.473 175.445 176.870 0.082 0.000 1.152 355 L CA -1.672 53.197 54.840 0.048 0.000 0.855 355 L CB 0.063 42.119 42.059 -0.005 0.000 1.129 355 L HN 0.224 nan 8.230 nan 0.000 0.463 356 P HA -0.049 nan 4.420 nan 0.000 0.271 356 P C -0.788 176.545 177.300 0.054 0.000 1.244 356 P CA -0.459 62.692 63.100 0.085 0.000 0.793 356 P CB 0.462 32.221 31.700 0.098 0.000 0.984 357 Q N 0.179 120.002 119.800 0.039 0.000 2.392 357 Q HA 0.224 4.564 4.340 -0.000 0.000 0.262 357 Q C 0.922 176.937 176.000 0.025 0.000 1.003 357 Q CA 1.082 56.901 55.803 0.025 0.000 0.888 357 Q CB -0.125 28.624 28.738 0.018 0.000 1.260 357 Q HN 0.882 nan 8.270 nan 0.000 0.435 358 G N 2.083 110.893 108.800 0.017 0.000 2.213 358 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.236 358 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.236 358 G C -0.389 174.521 174.900 0.017 0.000 0.991 358 G CA 0.060 45.169 45.100 0.016 0.000 0.629 358 G HN 0.607 nan 8.290 nan 0.000 0.517 359 V N 0.681 120.608 119.914 0.021 0.000 2.483 359 V HA 0.536 4.656 4.120 -0.000 0.000 0.297 359 V C 0.686 176.787 176.094 0.011 0.000 1.027 359 V CA -0.248 62.062 62.300 0.016 0.000 0.855 359 V CB 1.592 33.434 31.823 0.032 0.000 0.995 359 V HN 0.330 nan 8.190 nan 0.000 0.424 360 E N 3.748 123.955 120.200 0.013 0.000 2.290 360 E HA 0.290 4.640 4.350 -0.000 0.000 0.199 360 E C 0.343 177.037 176.600 0.156 0.000 0.912 360 E CA 0.396 56.825 56.400 0.048 0.000 0.924 360 E CB 1.040 30.756 29.700 0.026 0.000 0.901 360 E HN 0.735 nan 8.360 nan 0.000 0.487 361 M N 0.163 119.798 119.600 0.059 0.000 2.322 361 M HA 0.374 4.854 4.480 -0.000 0.000 0.286 361 M C -1.805 174.309 176.300 -0.310 0.000 1.111 361 M CA -0.675 54.580 55.300 -0.075 0.000 0.941 361 M CB 2.333 35.001 32.600 0.114 0.000 1.671 361 M HN -0.329 nan 8.290 nan 0.000 0.470 362 V N 5.213 124.715 119.914 -0.686 0.000 2.407 362 V HA 0.478 4.598 4.120 -0.000 0.000 0.278 362 V C 0.177 175.956 176.094 -0.525 0.000 1.037 362 V CA -0.502 61.399 62.300 -0.664 0.000 0.900 362 V CB 1.415 32.562 31.823 -1.127 0.000 0.983 362 V HN 0.873 nan 8.190 nan 0.000 0.459 363 M N 5.716 125.166 119.600 -0.250 0.000 2.528 363 M HA 0.489 4.969 4.480 -0.000 0.000 0.318 363 M C -2.614 173.638 176.300 -0.080 0.000 1.195 363 M CA -3.026 52.185 55.300 -0.149 0.000 1.000 363 M CB 0.948 33.488 32.600 -0.099 0.000 1.615 363 M HN 0.203 nan 8.290 nan 0.000 0.469 364 P HA 0.144 nan 4.420 nan 0.000 0.260 364 P C 0.775 178.038 177.300 -0.062 0.000 1.185 364 P CA 1.201 64.278 63.100 -0.039 0.000 0.763 364 P CB 0.213 31.909 31.700 -0.007 0.000 0.776 365 G N 2.224 110.928 108.800 -0.159 0.000 2.179 365 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.220 365 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.220 365 G C 0.064 174.909 174.900 -0.092 0.000 0.990 365 G CA -0.362 44.662 45.100 -0.128 0.000 0.646 365 G HN 0.443 nan 8.290 nan 0.000 0.517 366 D N 0.442 120.772 120.400 -0.116 0.000 2.433 366 D HA 0.448 5.088 4.640 -0.000 0.000 0.255 366 D C 0.337 176.643 176.300 0.009 0.000 1.226 366 D CA -0.222 53.766 54.000 -0.020 0.000 1.015 366 D CB 0.329 41.118 40.800 -0.019 0.000 1.091 366 D HN 0.241 nan 8.370 nan 0.000 0.527 367 N N -0.133 118.626 118.700 0.097 0.000 2.491 367 N HA 0.302 5.042 4.740 -0.000 0.000 0.274 367 N C -0.704 174.867 175.510 0.102 0.000 1.023 367 N CA -0.286 52.853 53.050 0.149 0.000 0.902 367 N CB 2.005 40.592 38.487 0.168 0.000 1.267 367 N HN 0.049 nan 8.380 nan 0.000 0.503 368 V N 0.929 120.912 119.914 0.116 0.000 4.247 368 V HA 0.652 4.772 4.120 -0.000 0.000 0.284 368 V C 0.300 176.414 176.094 0.035 0.000 1.349 368 V CA -0.338 62.045 62.300 0.139 0.000 0.885 368 V CB 1.736 33.776 31.823 0.362 0.000 1.296 368 V HN 0.568 nan 8.190 nan 0.000 0.458 369 T N 1.449 116.005 114.554 0.002 0.000 3.802 369 T HA 0.571 4.921 4.350 -0.000 0.000 0.397 369 T C -1.364 173.325 174.700 -0.018 0.000 1.404 369 T CA -0.347 61.673 62.100 -0.134 0.000 1.151 369 T CB 0.781 69.649 68.868 0.001 0.000 1.329 369 T HN 0.705 nan 8.240 nan 0.000 0.474 370 F N -0.852 119.168 119.950 0.117 0.000 3.090 370 F HA 0.856 5.383 4.527 -0.000 0.000 0.324 370 F C -0.471 175.333 175.800 0.006 0.000 1.189 370 F CA -1.170 56.873 58.000 0.072 0.000 0.907 370 F CB 0.656 39.718 39.000 0.103 0.000 1.445 370 F HN 0.315 nan 8.300 nan 0.000 0.500 371 T N 1.045 115.802 114.554 0.338 0.000 2.918 371 T HA 0.768 5.118 4.350 -0.000 0.000 0.286 371 T C -1.190 173.509 174.700 -0.002 0.000 1.026 371 T CA -0.535 61.581 62.100 0.026 0.000 1.031 371 T CB 2.007 70.875 68.868 -0.001 0.000 1.046 371 T HN 0.568 nan 8.240 nan 0.000 0.479 372 V N 1.866 121.526 119.914 -0.424 0.000 2.925 372 V HA 0.569 4.689 4.120 -0.000 0.000 0.311 372 V C -0.726 175.060 176.094 -0.515 0.000 1.104 372 V CA -0.823 61.154 62.300 -0.538 0.000 0.954 372 V CB 2.240 33.362 31.823 -1.168 0.000 1.022 372 V HN 0.897 nan 8.190 nan 0.000 0.427 373 E N 2.708 122.734 120.200 -0.290 0.000 2.316 373 E HA 0.523 4.873 4.350 -0.000 0.000 0.254 373 E C -1.314 175.226 176.600 -0.100 0.000 0.902 373 E CA -0.493 55.812 56.400 -0.159 0.000 0.801 373 E CB 1.249 30.898 29.700 -0.086 0.000 1.270 373 E HN 0.602 nan 8.360 nan 0.000 0.414 374 L N 5.271 126.460 121.223 -0.057 0.000 2.439 374 L HA 0.191 4.531 4.340 -0.000 0.000 0.269 374 L C 1.639 178.523 176.870 0.022 0.000 1.179 374 L CA 0.001 54.846 54.840 0.009 0.000 0.828 374 L CB 0.510 42.609 42.059 0.065 0.000 1.106 374 L HN 0.733 nan 8.230 nan 0.000 0.467 375 I N -1.360 119.235 120.570 0.041 0.000 3.444 375 I HA 0.089 4.259 4.170 -0.000 0.000 0.287 375 I C 0.383 176.512 176.117 0.019 0.000 1.302 375 I CA 0.753 62.069 61.300 0.027 0.000 1.368 375 I CB -0.221 37.796 38.000 0.029 0.000 1.048 375 I HN 0.488 nan 8.210 nan 0.000 0.487 376 K N 1.050 121.463 120.400 0.021 0.000 2.532 376 K HA 0.520 4.839 4.320 -0.000 0.000 0.265 376 K C -2.848 173.751 176.600 -0.002 0.000 0.948 376 K CA -1.798 54.493 56.287 0.007 0.000 0.842 376 K CB 2.389 34.893 32.500 0.005 0.000 1.392 376 K HN -0.212 nan 8.250 nan 0.000 0.436 377 P HA 0.274 nan 4.420 nan 0.000 0.282 377 P C -1.260 175.992 177.300 -0.081 0.000 1.249 377 P CA -0.555 62.523 63.100 -0.035 0.000 0.806 377 P CB 1.229 32.912 31.700 -0.028 0.000 0.984 378 V N -1.544 118.284 119.914 -0.143 0.000 3.147 378 V HA 0.760 4.880 4.120 -0.000 0.000 0.299 378 V C -0.709 175.192 176.094 -0.322 0.000 1.302 378 V CA -1.310 60.860 62.300 -0.216 0.000 1.015 378 V CB 1.450 33.124 31.823 -0.248 0.000 1.086 378 V HN 0.639 nan 8.190 nan 0.000 0.437 379 A N 4.789 127.433 122.820 -0.293 0.000 2.526 379 A HA 0.530 4.850 4.320 -0.000 0.000 0.287 379 A C -0.033 177.320 177.584 -0.385 0.000 1.232 379 A CA 0.386 52.235 52.037 -0.314 0.000 0.900 379 A CB -1.216 17.650 19.000 -0.223 0.000 1.077 379 A HN 0.949 nan 8.150 nan 0.000 0.535 380 L N 2.104 123.082 121.223 -0.408 0.000 2.299 380 L HA 0.752 5.092 4.340 -0.000 0.000 0.268 380 L C 0.121 176.859 176.870 -0.220 0.000 1.012 380 L CA -0.806 53.793 54.840 -0.401 0.000 0.816 380 L CB 1.575 43.383 42.059 -0.419 0.000 1.355 380 L HN 0.813 nan 8.230 nan 0.000 0.457 381 E N -0.356 119.739 120.200 -0.176 0.000 2.478 381 E HA 0.216 4.566 4.350 -0.000 0.000 0.293 381 E C -1.714 174.848 176.600 -0.063 0.000 1.011 381 E CA -0.741 55.611 56.400 -0.081 0.000 0.834 381 E CB 1.205 30.864 29.700 -0.068 0.000 1.226 381 E HN 0.478 nan 8.360 nan 0.000 0.419 382 E N 0.360 120.547 120.200 -0.022 0.000 2.442 382 E HA 0.202 4.552 4.350 -0.000 0.000 0.260 382 E C 0.999 177.612 176.600 0.022 0.000 1.148 382 E CA 0.888 57.292 56.400 0.006 0.000 0.976 382 E CB 0.212 29.924 29.700 0.020 0.000 0.967 382 E HN 0.906 nan 8.360 nan 0.000 0.454 383 G N 0.452 109.282 108.800 0.051 0.000 2.228 383 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.270 383 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.270 383 G C 0.105 175.050 174.900 0.075 0.000 0.976 383 G CA 0.607 45.741 45.100 0.056 0.000 0.636 383 G HN 0.358 nan 8.290 nan 0.000 0.542 384 L N 1.586 122.858 121.223 0.082 0.000 2.410 384 L HA 0.584 4.923 4.340 -0.000 0.000 0.273 384 L C 0.865 177.892 176.870 0.262 0.000 1.152 384 L CA -0.430 54.485 54.840 0.125 0.000 0.855 384 L CB 0.302 42.398 42.059 0.061 0.000 1.129 384 L HN 0.298 nan 8.230 nan 0.000 0.463 385 R N 4.489 125.132 120.500 0.239 0.000 2.549 385 R HA 0.704 5.044 4.340 -0.000 0.000 0.267 385 R C -1.006 175.520 176.300 0.376 0.000 1.045 385 R CA -0.344 55.894 56.100 0.230 0.000 1.115 385 R CB 1.165 31.516 30.300 0.085 0.000 1.121 385 R HN 0.714 nan 8.270 nan 0.000 0.543 386 F N -2.121 117.884 119.950 0.092 0.000 2.817 386 F HA 0.747 5.274 4.527 -0.000 0.000 0.317 386 F C -1.817 173.990 175.800 0.012 0.000 1.168 386 F CA -1.393 56.604 58.000 -0.005 0.000 0.911 386 F CB 1.026 39.882 39.000 -0.241 0.000 1.337 386 F HN 0.542 nan 8.300 nan 0.000 0.464 387 A N 1.161 124.068 122.820 0.145 0.000 2.413 387 A HA 0.880 5.200 4.320 -0.000 0.000 0.307 387 A C -1.421 176.268 177.584 0.175 0.000 1.087 387 A CA -0.902 51.155 52.037 0.034 0.000 0.750 387 A CB 1.315 20.275 19.000 -0.066 0.000 1.296 387 A HN 0.764 nan 8.150 nan 0.000 0.423 388 I N 1.397 121.987 120.570 0.033 0.000 2.389 388 I HA 0.501 4.671 4.170 -0.000 0.000 0.288 388 I C 0.038 176.082 176.117 -0.122 0.000 0.999 388 I CA -0.328 60.910 61.300 -0.103 0.000 1.129 388 I CB 1.703 39.635 38.000 -0.114 0.000 1.288 388 I HN 0.665 nan 8.210 nan 0.000 0.444 389 R N 4.270 124.707 120.500 -0.105 0.000 2.795 389 R HA 0.653 4.993 4.340 -0.000 0.000 0.275 389 R C -1.048 175.191 176.300 -0.102 0.000 0.981 389 R CA -0.830 55.208 56.100 -0.103 0.000 0.917 389 R CB 2.921 33.124 30.300 -0.163 0.000 1.202 389 R HN 0.530 nan 8.270 nan 0.000 0.469 390 E N 0.197 120.347 120.200 -0.083 0.000 2.388 390 E HA 0.175 4.525 4.350 -0.000 0.000 0.282 390 E C -0.539 176.044 176.600 -0.029 0.000 1.026 390 E CA 0.175 56.526 56.400 -0.082 0.000 0.820 390 E CB 1.719 31.333 29.700 -0.142 0.000 1.226 390 E HN 0.702 nan 8.360 nan 0.000 0.432 391 G N 1.934 110.725 108.800 -0.014 0.000 2.356 391 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.296 391 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.296 391 G C 0.969 175.867 174.900 -0.003 0.000 1.022 391 G CA 1.432 46.532 45.100 0.001 0.000 0.961 391 G HN 1.576 nan 8.290 nan 0.000 0.510 392 G N -1.404 107.390 108.800 -0.010 0.000 2.159 392 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.256 392 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.256 392 G C 0.364 175.251 174.900 -0.021 0.000 0.977 392 G CA 1.299 46.390 45.100 -0.015 0.000 0.652 392 G HN 2.014 nan 8.290 nan 0.000 0.531 393 R N -1.436 119.048 120.500 -0.027 0.000 2.781 393 R HA 0.700 5.040 4.340 -0.000 0.000 0.269 393 R C -1.057 175.209 176.300 -0.057 0.000 1.025 393 R CA -0.578 55.502 56.100 -0.033 0.000 0.914 393 R CB 0.517 30.811 30.300 -0.009 0.000 1.236 393 R HN 0.038 nan 8.270 nan 0.000 0.465 394 T N 1.438 115.957 114.554 -0.058 0.000 2.780 394 T HA 0.221 4.571 4.350 -0.000 0.000 0.294 394 T C 0.990 175.668 174.700 -0.036 0.000 0.949 394 T CA -0.366 61.688 62.100 -0.076 0.000 1.074 394 T CB 1.340 70.161 68.868 -0.079 0.000 0.910 394 T HN 0.534 nan 8.240 nan 0.000 0.501 395 V N 1.002 120.889 119.914 -0.046 0.000 3.570 395 V HA 0.672 4.792 4.120 -0.000 0.000 0.257 395 V C 0.676 176.773 176.094 0.005 0.000 1.272 395 V CA 0.677 62.964 62.300 -0.021 0.000 1.079 395 V CB -0.050 31.748 31.823 -0.041 0.000 0.829 395 V HN 0.888 nan 8.190 nan 0.000 0.454 396 G N -0.732 108.075 108.800 0.012 0.000 2.623 396 G HA2 0.761 4.721 3.960 -0.000 0.000 0.290 396 G HA3 0.761 4.721 3.960 -0.000 0.000 0.290 396 G C -1.562 173.358 174.900 0.034 0.000 1.437 396 G CA -0.275 44.862 45.100 0.061 0.000 0.798 396 G HN 1.052 nan 8.290 nan 0.000 0.488 397 A N -0.472 122.379 122.820 0.052 0.000 2.385 397 A HA 0.946 5.265 4.320 -0.000 0.000 0.290 397 A C 0.192 177.638 177.584 -0.229 0.000 1.094 397 A CA 0.227 52.210 52.037 -0.090 0.000 0.729 397 A CB 1.424 20.453 19.000 0.048 0.000 1.194 397 A HN 1.960 nan 8.150 nan 0.000 0.442 398 G N -0.520 107.835 108.800 -0.741 0.000 3.086 398 G HA2 0.759 4.719 3.960 -0.000 0.000 0.282 398 G HA3 0.759 4.719 3.960 -0.000 0.000 0.282 398 G C -1.364 173.132 174.900 -0.673 0.000 1.343 398 G CA -0.248 44.455 45.100 -0.662 0.000 0.895 398 G HN 1.817 nan 8.290 nan 0.000 0.557 399 V N -0.444 119.445 119.914 -0.042 0.000 2.851 399 V HA 0.549 4.669 4.120 -0.000 0.000 0.307 399 V C -0.447 175.927 176.094 0.466 0.000 1.129 399 V CA -0.700 61.759 62.300 0.265 0.000 0.932 399 V CB 1.791 33.686 31.823 0.119 0.000 1.024 399 V HN 0.752 nan 8.190 nan 0.000 0.426 400 V N 5.649 125.829 119.914 0.444 0.000 2.617 400 V HA 0.102 4.222 4.120 -0.000 0.000 0.304 400 V C 1.435 177.647 176.094 0.197 0.000 1.040 400 V CA 1.406 63.864 62.300 0.264 0.000 1.149 400 V CB 0.837 32.650 31.823 -0.016 0.000 0.914 400 V HN 1.099 nan 8.190 nan 0.000 0.487 401 T N 3.990 118.679 114.554 0.224 0.000 2.985 401 T HA 0.223 4.573 4.350 -0.000 0.000 0.254 401 T C 0.286 175.048 174.700 0.103 0.000 1.021 401 T CA 0.209 62.393 62.100 0.141 0.000 0.957 401 T CB -0.072 68.872 68.868 0.127 0.000 1.047 401 T HN 0.742 nan 8.240 nan 0.000 0.511 402 K N 0.741 121.214 120.400 0.122 0.000 2.712 402 K HA 0.217 4.537 4.320 -0.000 0.000 0.274 402 K C -2.125 174.532 176.600 0.096 0.000 1.025 402 K CA -0.571 55.762 56.287 0.076 0.000 0.904 402 K CB 0.633 33.170 32.500 0.061 0.000 1.392 402 K HN -0.039 nan 8.250 nan 0.000 0.392 403 I N 6.345 126.930 120.570 0.024 0.000 2.304 403 I HA 0.075 4.245 4.170 -0.000 0.000 0.291 403 I C 0.745 176.814 176.117 -0.080 0.000 1.018 403 I CA -0.749 60.531 61.300 -0.033 0.000 1.260 403 I CB 1.005 38.908 38.000 -0.163 0.000 1.390 403 I HN 0.614 nan 8.210 nan 0.000 0.475 404 L N 5.655 126.857 121.223 -0.035 0.000 2.068 404 L HA 0.133 4.473 4.340 -0.000 0.000 0.204 404 L C 0.927 177.727 176.870 -0.117 0.000 1.076 404 L CA 1.558 56.363 54.840 -0.060 0.000 0.753 404 L CB -0.856 41.184 42.059 -0.031 0.000 0.910 404 L HN 0.627 nan 8.230 nan 0.000 0.439 405 E N 0.000 120.107 120.200 -0.155 0.000 2.725 405 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 405 E CA 0.000 56.302 56.400 -0.164 0.000 0.976 405 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 405 E HN 0.000 nan 8.360 nan 0.000 0.440