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 3fem_1_A DATA FIRST_RESID 3 DATA SEQUENCE GEDFKIKSGL AQMLKGGVIM DVVTPEQAKI AEKSGACAVM ALESIPADMR DATA SEQUENCE KSGKVCRMSD PKMIKDIMNS VSIPVMAKVR IGHFVEAQII EALEVDYIDE DATA SEQUENCE SEVLTPADWT HHIEKDKFKV PFVCGAKDLG EALRRINEGA AMIRTKGEAG DATA SEQUENCE TGDVSEAVKH IRRITEEIKA CQQLKSEDDI AKVAEEMRVP VSLLKDVLEK DATA SEQUENCE GKLPVVNFAA GGVATPADAA LLMQLGCDGV FVGSGIFKSS NPVRLATAVV DATA SEQUENCE EATTHFDNPS KLLEVSSDLG ELMGGVSIES I 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.997 174.900 0.161 0.000 0.946 3 G CA 0.000 45.172 45.100 0.121 0.000 0.502 4 E N 1.126 121.384 120.200 0.097 0.000 2.048 4 E HA -0.195 4.155 4.350 0.000 0.000 0.202 4 E C 2.161 178.809 176.600 0.080 0.000 1.021 4 E CA 2.477 58.921 56.400 0.075 0.000 0.825 4 E CB -0.065 29.663 29.700 0.047 0.000 0.756 4 E HN 0.549 nan 8.360 nan 0.000 0.454 5 D N 0.032 120.485 120.400 0.087 0.000 2.104 5 D HA -0.228 4.412 4.640 0.000 0.000 0.194 5 D C 1.793 178.161 176.300 0.113 0.000 0.994 5 D CA 1.018 55.068 54.000 0.084 0.000 0.830 5 D CB -0.881 39.968 40.800 0.083 0.000 0.959 5 D HN 0.225 nan 8.370 nan 0.000 0.452 6 F N 1.739 121.703 119.950 0.022 0.000 2.026 6 F HA -0.153 4.374 4.527 0.000 0.000 0.296 6 F C 2.113 177.931 175.800 0.030 0.000 1.133 6 F CA 1.702 59.719 58.000 0.028 0.000 1.188 6 F CB -0.207 38.808 39.000 0.024 0.000 0.968 6 F HN -0.225 nan 8.300 nan 0.000 0.476 7 K N 0.367 120.824 120.400 0.095 0.000 2.144 7 K HA -0.245 4.075 4.320 0.000 0.000 0.209 7 K C 2.087 178.622 176.600 -0.109 0.000 1.047 7 K CA 2.153 58.427 56.287 -0.022 0.000 0.927 7 K CB -0.540 32.018 32.500 0.097 0.000 0.716 7 K HN 0.429 nan 8.250 nan 0.000 0.454 8 I N 1.140 121.668 120.570 -0.070 0.000 2.179 8 I HA -0.317 3.853 4.170 0.000 0.000 0.242 8 I C 2.149 178.192 176.117 -0.123 0.000 1.088 8 I CA 1.459 62.717 61.300 -0.070 0.000 1.357 8 I CB -0.211 37.769 38.000 -0.034 0.000 1.051 8 I HN 0.174 nan 8.210 nan 0.000 0.409 9 K N 0.208 120.500 120.400 -0.180 0.000 1.985 9 K HA -0.175 4.146 4.320 0.000 0.000 0.210 9 K C 2.329 178.783 176.600 -0.244 0.000 1.047 9 K CA 1.741 57.909 56.287 -0.199 0.000 0.932 9 K CB -0.466 31.920 32.500 -0.190 0.000 0.716 9 K HN 0.088 nan 8.250 nan 0.000 0.439 10 S N 0.329 115.753 115.700 -0.460 0.000 2.380 10 S HA -0.176 4.294 4.470 0.000 0.000 0.229 10 S C 2.075 176.590 174.600 -0.141 0.000 1.043 10 S CA 1.670 59.655 58.200 -0.358 0.000 1.038 10 S CB -0.760 62.137 63.200 -0.505 0.000 0.872 10 S HN 0.528 nan 8.310 nan 0.000 0.456 11 G N 1.350 110.078 108.800 -0.120 0.000 2.459 11 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 11 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 11 G C 1.396 176.293 174.900 -0.006 0.000 1.183 11 G CA 1.058 46.132 45.100 -0.043 0.000 0.776 11 G HN 0.519 nan 8.290 nan 0.000 0.552 12 L N 0.918 122.130 121.223 -0.019 0.000 1.990 12 L HA -0.124 4.216 4.340 0.000 0.000 0.213 12 L C 3.448 180.432 176.870 0.189 0.000 1.072 12 L CA 1.462 56.322 54.840 0.033 0.000 0.755 12 L CB -0.519 41.473 42.059 -0.111 0.000 0.889 12 L HN 0.301 nan 8.230 nan 0.000 0.432 13 A N -1.089 121.844 122.820 0.189 0.000 1.865 13 A HA -0.272 4.048 4.320 0.000 0.000 0.217 13 A C 2.282 179.902 177.584 0.061 0.000 1.191 13 A CA 1.692 53.830 52.037 0.168 0.000 0.623 13 A CB -0.672 18.378 19.000 0.082 0.000 0.826 13 A HN 0.439 nan 8.150 nan 0.000 0.444 14 Q N -0.898 118.932 119.800 0.050 0.000 2.197 14 Q HA -0.218 4.123 4.340 0.000 0.000 0.207 14 Q C 2.065 178.110 176.000 0.075 0.000 0.984 14 Q CA 1.824 57.665 55.803 0.063 0.000 0.869 14 Q CB -0.275 28.486 28.738 0.038 0.000 0.906 14 Q HN 0.858 nan 8.270 nan 0.000 0.426 15 M N -0.838 118.803 119.600 0.068 0.000 2.632 15 M HA -0.070 4.410 4.480 0.000 0.000 0.256 15 M C 0.934 177.277 176.300 0.070 0.000 1.080 15 M CA 0.907 56.247 55.300 0.066 0.000 1.084 15 M CB 0.127 32.764 32.600 0.063 0.000 1.439 15 M HN 0.080 nan 8.290 nan 0.000 0.509 16 L N 0.303 121.570 121.223 0.075 0.000 2.592 16 L HA 0.187 4.527 4.340 0.000 0.000 0.227 16 L C 0.645 177.644 176.870 0.216 0.000 1.127 16 L CA -0.173 54.713 54.840 0.077 0.000 0.884 16 L CB -0.218 41.789 42.059 -0.087 0.000 1.065 16 L HN 0.204 nan 8.230 nan 0.000 0.457 17 K N 0.617 121.131 120.400 0.191 0.000 2.569 17 K HA -0.040 4.280 4.320 0.000 0.000 0.280 17 K C 1.202 177.825 176.600 0.038 0.000 0.984 17 K CA 1.055 57.428 56.287 0.144 0.000 1.064 17 K CB 0.251 32.805 32.500 0.089 0.000 0.866 17 K HN 0.319 nan 8.250 nan 0.000 0.492 18 G N 1.807 110.558 108.800 -0.082 0.000 2.184 18 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 18 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 18 G C 0.496 175.332 174.900 -0.107 0.000 0.975 18 G CA 0.254 45.298 45.100 -0.094 0.000 0.642 18 G HN 0.879 nan 8.290 nan 0.000 0.536 19 G N -1.438 107.313 108.800 -0.081 0.000 2.557 19 G HA2 0.643 4.603 3.960 0.000 0.000 0.292 19 G HA3 0.643 4.603 3.960 0.000 0.000 0.292 19 G C -0.636 174.207 174.900 -0.094 0.000 1.237 19 G CA 0.060 45.130 45.100 -0.050 0.000 0.978 19 G HN 0.986 nan 8.290 nan 0.000 0.498 20 V N 0.424 120.293 119.914 -0.075 0.000 2.525 20 V HA 0.331 4.451 4.120 0.000 0.000 0.299 20 V C -0.630 175.392 176.094 -0.120 0.000 1.034 20 V CA -0.415 61.828 62.300 -0.096 0.000 0.863 20 V CB 1.340 33.120 31.823 -0.072 0.000 0.999 20 V HN 0.531 nan 8.190 nan 0.000 0.423 21 I N 5.640 126.070 120.570 -0.233 0.000 2.428 21 I HA 0.525 4.695 4.170 0.000 0.000 0.296 21 I C 0.141 176.200 176.117 -0.097 0.000 0.985 21 I CA 0.014 61.148 61.300 -0.276 0.000 1.260 21 I CB 1.331 38.929 38.000 -0.669 0.000 1.389 21 I HN 0.418 nan 8.210 nan 0.000 0.484 22 M N 3.802 123.399 119.600 -0.005 0.000 2.395 22 M HA 0.352 4.832 4.480 0.000 0.000 0.307 22 M C -1.313 175.063 176.300 0.126 0.000 1.091 22 M CA -0.852 54.501 55.300 0.088 0.000 0.919 22 M CB 1.924 34.594 32.600 0.118 0.000 1.662 22 M HN 0.399 nan 8.290 nan 0.000 0.440 23 D N 2.734 123.231 120.400 0.162 0.000 2.343 23 D HA 0.345 4.985 4.640 0.000 0.000 0.255 23 D C -0.636 175.729 176.300 0.108 0.000 1.187 23 D CA 0.141 54.219 54.000 0.129 0.000 0.875 23 D CB 0.836 41.711 40.800 0.126 0.000 1.136 23 D HN 0.332 nan 8.370 nan 0.000 0.469 24 V N 0.480 120.403 119.914 0.015 0.000 2.715 24 V HA 0.522 4.642 4.120 0.000 0.000 0.310 24 V C 0.422 176.445 176.094 -0.119 0.000 1.054 24 V CA -0.760 61.474 62.300 -0.111 0.000 0.928 24 V CB 1.925 33.693 31.823 -0.092 0.000 1.007 24 V HN 0.265 nan 8.190 nan 0.000 0.437 25 V N 1.892 121.687 119.914 -0.198 0.000 3.612 25 V HA 0.284 4.404 4.120 0.000 0.000 0.268 25 V C 0.834 176.851 176.094 -0.129 0.000 1.365 25 V CA 1.345 63.562 62.300 -0.137 0.000 1.044 25 V CB 0.450 32.193 31.823 -0.133 0.000 0.820 25 V HN 1.222 nan 8.190 nan 0.000 0.444 26 T N -4.385 110.069 114.554 -0.166 0.000 2.885 26 T HA 0.379 4.729 4.350 0.000 0.000 0.322 26 T C -2.669 171.959 174.700 -0.121 0.000 1.387 26 T CA -1.211 60.815 62.100 -0.125 0.000 1.041 26 T CB 1.992 70.789 68.868 -0.120 0.000 1.287 26 T HN -0.189 nan 8.240 nan 0.000 0.491 27 P HA -0.107 nan 4.420 nan 0.000 0.216 27 P C 1.183 178.449 177.300 -0.056 0.000 1.153 27 P CA 1.402 64.468 63.100 -0.056 0.000 0.858 27 P CB 0.074 31.752 31.700 -0.037 0.000 0.789 28 E N -0.273 119.890 120.200 -0.061 0.000 2.048 28 E HA -0.255 4.095 4.350 0.000 0.000 0.202 28 E C 2.213 178.775 176.600 -0.063 0.000 1.021 28 E CA 1.506 57.879 56.400 -0.047 0.000 0.825 28 E CB -1.056 28.616 29.700 -0.047 0.000 0.756 28 E HN 0.331 nan 8.360 nan 0.000 0.454 29 Q N -0.375 119.313 119.800 -0.186 0.000 2.112 29 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 29 Q C 2.165 178.085 176.000 -0.133 0.000 0.987 29 Q CA 1.623 57.197 55.803 -0.381 0.000 0.858 29 Q CB -0.263 27.973 28.738 -0.837 0.000 0.905 29 Q HN 0.363 nan 8.270 nan 0.000 0.420 30 A N 1.091 123.853 122.820 -0.097 0.000 1.865 30 A HA -0.268 4.052 4.320 0.000 0.000 0.217 30 A C 1.895 179.494 177.584 0.026 0.000 1.191 30 A CA 1.838 53.863 52.037 -0.020 0.000 0.623 30 A CB -0.423 18.559 19.000 -0.029 0.000 0.826 30 A HN 0.246 nan 8.150 nan 0.000 0.444 31 K N -0.499 119.912 120.400 0.019 0.000 2.032 31 K HA -0.131 4.189 4.320 0.000 0.000 0.209 31 K C 1.834 178.471 176.600 0.063 0.000 1.048 31 K CA 1.511 57.818 56.287 0.032 0.000 0.927 31 K CB -0.430 32.083 32.500 0.022 0.000 0.712 31 K HN 0.419 nan 8.250 nan 0.000 0.441 32 I N 1.344 121.975 120.570 0.101 0.000 2.194 32 I HA -0.285 3.885 4.170 0.000 0.000 0.246 32 I C 2.458 178.662 176.117 0.145 0.000 1.093 32 I CA 1.574 62.963 61.300 0.149 0.000 1.355 32 I CB -1.624 36.549 38.000 0.288 0.000 1.046 32 I HN 0.140 nan 8.210 nan 0.000 0.413 33 A N 0.188 123.118 122.820 0.183 0.000 1.897 33 A HA -0.206 4.114 4.320 0.000 0.000 0.215 33 A C 2.409 180.033 177.584 0.067 0.000 1.181 33 A CA 1.505 53.628 52.037 0.143 0.000 0.620 33 A CB -0.608 18.497 19.000 0.175 0.000 0.821 33 A HN 0.494 nan 8.150 nan 0.000 0.443 34 E N -0.101 120.131 120.200 0.053 0.000 2.031 34 E HA -0.208 4.142 4.350 0.000 0.000 0.193 34 E C 1.417 178.032 176.600 0.024 0.000 0.994 34 E CA 1.230 57.648 56.400 0.029 0.000 0.800 34 E CB -0.036 29.678 29.700 0.024 0.000 0.752 34 E HN 0.257 nan 8.360 nan 0.000 0.447 35 K N 0.255 120.673 120.400 0.030 0.000 2.515 35 K HA 0.009 4.329 4.320 0.000 0.000 0.196 35 K C 1.857 178.468 176.600 0.018 0.000 1.038 35 K CA 0.451 56.752 56.287 0.023 0.000 0.967 35 K CB 0.118 32.635 32.500 0.027 0.000 0.780 35 K HN 0.018 nan 8.250 nan 0.000 0.483 36 S N -0.911 114.800 115.700 0.019 0.000 2.486 36 S HA 0.125 4.595 4.470 0.000 0.000 0.220 36 S C 1.229 175.828 174.600 -0.001 0.000 1.011 36 S CA 0.743 58.947 58.200 0.005 0.000 0.921 36 S CB 0.611 63.810 63.200 -0.001 0.000 0.785 36 S HN 0.543 nan 8.310 nan 0.000 0.517 37 G N 0.977 109.777 108.800 0.000 0.000 2.205 37 G HA2 -0.059 3.901 3.960 0.000 0.000 0.180 37 G HA3 -0.059 3.901 3.960 0.000 0.000 0.180 37 G C 0.131 175.021 174.900 -0.016 0.000 1.004 37 G CA -0.291 44.803 45.100 -0.009 0.000 0.670 37 G HN 0.724 nan 8.290 nan 0.000 0.496 38 A N 0.257 123.071 122.820 -0.010 0.000 2.546 38 A HA 0.429 4.749 4.320 0.000 0.000 0.243 38 A C 2.022 179.590 177.584 -0.028 0.000 1.063 38 A CA 1.050 53.075 52.037 -0.020 0.000 0.757 38 A CB -0.166 18.832 19.000 -0.002 0.000 0.991 38 A HN 1.835 nan 8.150 nan 0.000 0.503 39 C N 1.304 120.576 119.300 -0.046 0.000 2.481 39 C HA 0.529 4.989 4.460 0.000 0.000 0.275 39 C C 1.036 175.986 174.990 -0.067 0.000 1.419 39 C CA 0.420 59.410 59.018 -0.047 0.000 1.773 39 C CB -1.788 25.926 27.740 -0.043 0.000 1.862 39 C HN 1.706 nan 8.230 nan 0.000 0.530 40 A N -0.247 122.521 122.820 -0.087 0.000 2.540 40 A HA 0.670 4.990 4.320 0.000 0.000 0.291 40 A C -0.970 176.576 177.584 -0.063 0.000 1.083 40 A CA 0.238 52.223 52.037 -0.087 0.000 0.650 40 A CB 0.457 19.354 19.000 -0.173 0.000 1.292 40 A HN 1.493 nan 8.150 nan 0.000 0.435 41 V N -2.275 117.620 119.914 -0.033 0.000 2.876 41 V HA 0.881 5.001 4.120 0.000 0.000 0.312 41 V C -0.496 175.605 176.094 0.012 0.000 1.085 41 V CA -0.690 61.610 62.300 -0.000 0.000 0.945 41 V CB 1.730 33.563 31.823 0.015 0.000 1.017 41 V HN 1.319 nan 8.190 nan 0.000 0.428 42 M N 4.594 124.219 119.600 0.042 0.000 2.055 42 M HA 0.792 5.272 4.480 0.000 0.000 0.347 42 M C 0.122 176.437 176.300 0.024 0.000 1.123 42 M CA -0.140 55.192 55.300 0.054 0.000 1.035 42 M CB 0.446 33.113 32.600 0.113 0.000 1.484 42 M HN 1.202 nan 8.290 nan 0.000 0.428 43 A N 5.979 128.801 122.820 0.004 0.000 2.409 43 A HA 0.635 4.955 4.320 0.000 0.000 0.267 43 A C -1.116 176.456 177.584 -0.020 0.000 1.127 43 A CA -0.396 51.631 52.037 -0.016 0.000 0.795 43 A CB -0.349 18.639 19.000 -0.021 0.000 1.061 43 A HN 1.031 nan 8.150 nan 0.000 0.502 44 L N -0.124 121.083 121.223 -0.027 0.000 2.556 44 L HA 0.542 4.882 4.340 0.000 0.000 0.257 44 L C 0.174 177.024 176.870 -0.034 0.000 0.955 44 L CA -0.569 54.254 54.840 -0.028 0.000 0.850 44 L CB 1.382 43.430 42.059 -0.018 0.000 1.398 44 L HN 0.719 nan 8.230 nan 0.000 0.412 45 E N 0.006 120.186 120.200 -0.033 0.000 2.442 45 E HA 0.222 4.572 4.350 0.000 0.000 0.195 45 E C 0.363 176.947 176.600 -0.027 0.000 1.030 45 E CA 0.392 56.772 56.400 -0.033 0.000 0.869 45 E CB 0.452 30.134 29.700 -0.031 0.000 0.857 45 E HN 0.514 nan 8.360 nan 0.000 0.505 46 S N 0.120 115.807 115.700 -0.022 0.000 2.556 46 S HA 0.510 4.980 4.470 0.000 0.000 0.271 46 S C -1.565 173.031 174.600 -0.005 0.000 1.135 46 S CA -0.947 57.245 58.200 -0.013 0.000 0.858 46 S CB 0.971 64.165 63.200 -0.011 0.000 1.114 46 S HN 0.153 nan 8.310 nan 0.000 0.468 47 I N 3.651 124.223 120.570 0.003 0.000 2.359 47 I HA 0.451 4.621 4.170 0.000 0.000 0.294 47 I C -1.754 174.374 176.117 0.018 0.000 0.987 47 I CA -2.318 58.991 61.300 0.016 0.000 1.225 47 I CB 0.699 38.715 38.000 0.026 0.000 1.366 47 I HN 0.366 nan 8.210 nan 0.000 0.466 48 P HA -0.308 nan 4.420 nan 0.000 0.219 48 P C 1.338 178.651 177.300 0.021 0.000 1.158 48 P CA 2.237 65.348 63.100 0.019 0.000 0.895 48 P CB 0.180 31.895 31.700 0.025 0.000 0.792 49 A N -1.488 121.347 122.820 0.026 0.000 2.216 49 A HA -0.146 4.174 4.320 0.000 0.000 0.214 49 A C 1.654 179.251 177.584 0.021 0.000 1.160 49 A CA 1.670 53.722 52.037 0.025 0.000 0.725 49 A CB -0.781 18.237 19.000 0.029 0.000 0.784 49 A HN 0.119 nan 8.150 nan 0.000 0.472 50 D N -0.993 119.418 120.400 0.019 0.000 2.463 50 D HA 0.080 4.720 4.640 0.000 0.000 0.237 50 D C 1.998 178.306 176.300 0.013 0.000 1.013 50 D CA 0.773 54.782 54.000 0.015 0.000 0.910 50 D CB -0.289 40.519 40.800 0.014 0.000 1.080 50 D HN 0.449 nan 8.370 nan 0.000 0.498 51 M N 0.768 120.376 119.600 0.012 0.000 2.159 51 M HA -0.110 4.370 4.480 0.000 0.000 0.263 51 M C 1.349 177.659 176.300 0.015 0.000 1.063 51 M CA 1.273 56.579 55.300 0.011 0.000 1.110 51 M CB -0.490 32.114 32.600 0.006 0.000 1.374 51 M HN -0.091 nan 8.290 nan 0.000 0.411 52 R N 1.490 122.000 120.500 0.017 0.000 2.849 52 R HA 0.065 4.405 4.340 0.000 0.000 0.238 52 R C 0.977 177.289 176.300 0.020 0.000 1.403 52 R CA 0.673 56.785 56.100 0.021 0.000 1.303 52 R CB -0.425 29.888 30.300 0.022 0.000 1.191 52 R HN 0.370 nan 8.270 nan 0.000 0.533 53 K N -1.151 119.260 120.400 0.018 0.000 2.645 53 K HA 0.098 4.418 4.320 0.000 0.000 0.203 53 K C 1.047 177.656 176.600 0.015 0.000 1.653 53 K CA 0.582 56.879 56.287 0.016 0.000 1.138 53 K CB -0.055 32.454 32.500 0.014 0.000 1.515 53 K HN 0.096 nan 8.250 nan 0.000 0.592 54 S N 0.550 116.259 115.700 0.015 0.000 2.389 54 S HA -0.119 4.351 4.470 0.000 0.000 0.229 54 S C 1.404 176.012 174.600 0.014 0.000 1.048 54 S CA 1.181 59.389 58.200 0.013 0.000 1.117 54 S CB -1.174 62.034 63.200 0.013 0.000 1.020 54 S HN 0.446 nan 8.310 nan 0.000 0.430 55 G N 3.025 111.835 108.800 0.017 0.000 2.741 55 G HA2 0.482 4.442 3.960 0.000 0.000 0.336 55 G HA3 0.482 4.442 3.960 0.000 0.000 0.336 55 G C -0.324 174.590 174.900 0.023 0.000 1.022 55 G CA -0.762 44.351 45.100 0.022 0.000 1.193 55 G HN 0.256 nan 8.290 nan 0.000 0.455 56 K N 1.082 121.493 120.400 0.019 0.000 2.168 56 K HA 0.443 4.763 4.320 0.000 0.000 0.239 56 K C -0.212 176.400 176.600 0.020 0.000 0.999 56 K CA -0.916 55.381 56.287 0.017 0.000 0.900 56 K CB 2.261 34.767 32.500 0.011 0.000 1.111 56 K HN 0.122 nan 8.250 nan 0.000 0.452 57 V N 1.604 121.529 119.914 0.019 0.000 2.485 57 V HA -0.022 4.098 4.120 0.000 0.000 0.287 57 V C 0.030 176.127 176.094 0.004 0.000 1.022 57 V CA -0.363 61.947 62.300 0.018 0.000 1.067 57 V CB -0.012 31.822 31.823 0.019 0.000 0.967 57 V HN 0.728 nan 8.190 nan 0.000 0.479 58 C N 7.091 126.389 119.300 -0.003 0.000 2.273 58 C HA 0.625 5.085 4.460 0.000 0.000 0.328 58 C C 0.720 175.690 174.990 -0.034 0.000 1.275 58 C CA -0.816 58.191 59.018 -0.017 0.000 1.704 58 C CB -0.180 27.551 27.740 -0.015 0.000 2.326 58 C HN 0.905 nan 8.230 nan 0.000 0.517 59 R N 1.812 122.286 120.500 -0.043 0.000 2.923 59 R HA 0.577 4.917 4.340 0.000 0.000 0.252 59 R C 0.043 176.292 176.300 -0.086 0.000 1.130 59 R CA -0.947 55.112 56.100 -0.069 0.000 1.043 59 R CB 1.013 31.275 30.300 -0.063 0.000 1.205 59 R HN 0.817 nan 8.270 nan 0.000 0.495 60 M N 0.955 120.477 119.600 -0.129 0.000 2.234 60 M HA -0.013 4.467 4.480 0.000 0.000 0.326 60 M C -0.583 175.665 176.300 -0.086 0.000 1.077 60 M CA 1.045 56.271 55.300 -0.123 0.000 1.052 60 M CB 0.598 33.095 32.600 -0.172 0.000 1.607 60 M HN 0.391 nan 8.290 nan 0.000 0.445 61 S N 2.369 118.027 115.700 -0.070 0.000 2.601 61 S HA 0.110 4.580 4.470 0.000 0.000 0.271 61 S C -0.592 173.979 174.600 -0.049 0.000 1.305 61 S CA -0.594 57.574 58.200 -0.053 0.000 1.022 61 S CB 0.927 64.100 63.200 -0.045 0.000 0.940 61 S HN 0.792 nan 8.310 nan 0.000 0.525 62 D N 2.102 122.479 120.400 -0.039 0.000 2.401 62 D HA 0.155 4.795 4.640 0.000 0.000 0.254 62 D C -1.564 174.718 176.300 -0.030 0.000 1.192 62 D CA -1.654 52.326 54.000 -0.033 0.000 0.885 62 D CB 0.869 41.653 40.800 -0.027 0.000 1.147 62 D HN 0.040 nan 8.370 nan 0.000 0.478 63 P HA -0.279 nan 4.420 nan 0.000 0.216 63 P C 1.353 178.641 177.300 -0.020 0.000 1.167 63 P CA 1.651 64.737 63.100 -0.023 0.000 0.933 63 P CB 0.062 31.752 31.700 -0.017 0.000 0.793 64 K N -0.782 119.608 120.400 -0.017 0.000 2.049 64 K HA -0.281 4.039 4.320 0.000 0.000 0.219 64 K C 2.040 178.629 176.600 -0.019 0.000 1.056 64 K CA 2.292 58.569 56.287 -0.016 0.000 0.946 64 K CB -0.895 31.596 32.500 -0.014 0.000 0.723 64 K HN 0.044 nan 8.250 nan 0.000 0.453 65 M N 0.945 120.532 119.600 -0.023 0.000 2.113 65 M HA -0.248 4.232 4.480 0.000 0.000 0.255 65 M C 2.119 178.402 176.300 -0.028 0.000 1.073 65 M CA 1.802 57.085 55.300 -0.027 0.000 1.091 65 M CB -0.526 32.056 32.600 -0.030 0.000 1.309 65 M HN 0.263 nan 8.290 nan 0.000 0.407 66 I N -0.072 120.482 120.570 -0.027 0.000 2.163 66 I HA -0.313 3.857 4.170 0.000 0.000 0.240 66 I C 2.396 178.501 176.117 -0.020 0.000 1.081 66 I CA 1.382 62.667 61.300 -0.025 0.000 1.353 66 I CB -0.571 37.413 38.000 -0.027 0.000 1.054 66 I HN 0.255 nan 8.210 nan 0.000 0.407 67 K N 1.470 121.859 120.400 -0.018 0.000 2.077 67 K HA -0.268 4.052 4.320 0.000 0.000 0.213 67 K C 1.561 178.153 176.600 -0.014 0.000 1.051 67 K CA 2.174 58.453 56.287 -0.014 0.000 0.929 67 K CB -0.490 32.004 32.500 -0.012 0.000 0.715 67 K HN 0.240 nan 8.250 nan 0.000 0.451 68 D N 0.089 120.479 120.400 -0.016 0.000 2.103 68 D HA -0.180 4.460 4.640 0.000 0.000 0.190 68 D C 2.042 178.331 176.300 -0.019 0.000 0.997 68 D CA 1.870 55.859 54.000 -0.017 0.000 0.833 68 D CB -0.356 40.431 40.800 -0.021 0.000 0.961 68 D HN 0.302 nan 8.370 nan 0.000 0.447 69 I N 0.844 121.400 120.570 -0.024 0.000 2.194 69 I HA -0.296 3.874 4.170 0.000 0.000 0.246 69 I C 2.431 178.539 176.117 -0.016 0.000 1.093 69 I CA 1.265 62.550 61.300 -0.026 0.000 1.355 69 I CB -0.331 37.650 38.000 -0.032 0.000 1.046 69 I HN 0.101 nan 8.210 nan 0.000 0.413 70 M N -1.641 117.952 119.600 -0.012 0.000 2.558 70 M HA 0.003 4.483 4.480 0.000 0.000 0.255 70 M C 1.108 177.406 176.300 -0.004 0.000 1.113 70 M CA 1.584 56.881 55.300 -0.005 0.000 1.097 70 M CB -0.588 32.010 32.600 -0.004 0.000 1.426 70 M HN 0.079 nan 8.290 nan 0.000 0.488 71 N N 0.679 119.375 118.700 -0.007 0.000 2.314 71 N HA 0.069 4.809 4.740 0.000 0.000 0.200 71 N C 0.137 175.644 175.510 -0.005 0.000 1.135 71 N CA 0.263 53.310 53.050 -0.005 0.000 0.835 71 N CB 0.389 38.872 38.487 -0.006 0.000 0.989 71 N HN 0.540 nan 8.380 nan 0.000 0.478 72 S N -0.589 115.108 115.700 -0.005 0.000 2.843 72 S HA 0.251 4.721 4.470 0.000 0.000 0.249 72 S C -0.323 174.277 174.600 -0.000 0.000 1.047 72 S CA -0.584 57.613 58.200 -0.004 0.000 1.042 72 S CB 0.146 63.341 63.200 -0.009 0.000 0.936 72 S HN 0.002 nan 8.310 nan 0.000 0.531 73 V N -2.330 117.585 119.914 0.002 0.000 3.098 73 V HA 0.667 4.787 4.120 0.000 0.000 0.294 73 V C 0.463 176.562 176.094 0.008 0.000 1.351 73 V CA -0.206 62.098 62.300 0.006 0.000 0.999 73 V CB 1.174 33.001 31.823 0.007 0.000 1.104 73 V HN 0.055 nan 8.190 nan 0.000 0.438 74 S N 3.430 119.135 115.700 0.009 0.000 2.348 74 S HA 0.192 4.662 4.470 0.000 0.000 0.219 74 S C 1.082 175.691 174.600 0.015 0.000 1.033 74 S CA 1.139 59.346 58.200 0.010 0.000 0.974 74 S CB -0.538 62.667 63.200 0.010 0.000 0.868 74 S HN 1.053 nan 8.310 nan 0.000 0.459 75 I N 1.729 122.308 120.570 0.014 0.000 2.948 75 I HA 0.211 4.381 4.170 0.000 0.000 0.290 75 I C -2.245 173.888 176.117 0.027 0.000 1.226 75 I CA -1.762 59.548 61.300 0.017 0.000 1.413 75 I CB -0.198 37.806 38.000 0.006 0.000 1.352 75 I HN 0.082 nan 8.210 nan 0.000 0.597 76 P HA 0.144 nan 4.420 nan 0.000 0.273 76 P C -0.778 176.561 177.300 0.064 0.000 1.250 76 P CA -0.251 62.902 63.100 0.089 0.000 0.793 76 P CB 1.126 32.953 31.700 0.212 0.000 1.011 77 V N 2.053 122.018 119.914 0.085 0.000 2.577 77 V HA 0.332 4.452 4.120 0.000 0.000 0.303 77 V C 0.427 176.567 176.094 0.076 0.000 1.042 77 V CA -0.485 61.846 62.300 0.051 0.000 0.872 77 V CB 1.570 33.408 31.823 0.024 0.000 0.998 77 V HN 0.476 nan 8.190 nan 0.000 0.423 78 M N 3.566 123.196 119.600 0.051 0.000 2.528 78 M HA 0.894 5.374 4.480 0.000 0.000 0.318 78 M C -0.087 176.218 176.300 0.009 0.000 1.195 78 M CA -0.512 54.819 55.300 0.051 0.000 1.000 78 M CB 1.990 34.623 32.600 0.055 0.000 1.615 78 M HN 0.704 nan 8.290 nan 0.000 0.469 79 A N 1.353 124.157 122.820 -0.026 0.000 2.566 79 A HA 0.772 5.092 4.320 0.000 0.000 0.292 79 A C -1.415 176.123 177.584 -0.077 0.000 1.112 79 A CA -0.875 51.133 52.037 -0.048 0.000 0.707 79 A CB 1.804 20.768 19.000 -0.059 0.000 1.302 79 A HN 0.795 nan 8.150 nan 0.000 0.409 80 K N -0.120 120.236 120.400 -0.073 0.000 2.156 80 K HA 0.692 5.012 4.320 0.000 0.000 0.254 80 K C -0.801 175.742 176.600 -0.095 0.000 0.950 80 K CA -0.569 55.670 56.287 -0.080 0.000 0.849 80 K CB 2.081 34.544 32.500 -0.062 0.000 1.100 80 K HN 0.851 nan 8.250 nan 0.000 0.434 81 V N -1.050 118.810 119.914 -0.090 0.000 3.007 81 V HA 0.569 4.689 4.120 0.000 0.000 0.311 81 V C -0.612 175.440 176.094 -0.069 0.000 1.120 81 V CA -1.345 60.898 62.300 -0.095 0.000 0.980 81 V CB 1.785 33.561 31.823 -0.078 0.000 1.033 81 V HN 0.673 nan 8.190 nan 0.000 0.429 82 R N 1.629 122.078 120.500 -0.084 0.000 2.594 82 R HA 0.508 4.848 4.340 0.000 0.000 0.272 82 R C -0.127 176.132 176.300 -0.069 0.000 1.074 82 R CA -0.471 55.583 56.100 -0.076 0.000 1.105 82 R CB 0.811 31.075 30.300 -0.060 0.000 1.008 82 R HN 0.714 nan 8.270 nan 0.000 0.472 83 I N 2.224 122.697 120.570 -0.163 0.000 2.741 83 I HA -0.175 3.995 4.170 0.000 0.000 0.288 83 I C 1.412 177.386 176.117 -0.238 0.000 1.192 83 I CA 1.469 62.619 61.300 -0.250 0.000 1.426 83 I CB 0.385 38.110 38.000 -0.458 0.000 1.367 83 I HN 1.037 nan 8.210 nan 0.000 0.563 84 G N 4.565 113.281 108.800 -0.140 0.000 2.205 84 G HA2 -0.309 3.651 3.960 0.000 0.000 0.261 84 G HA3 -0.309 3.651 3.960 0.000 0.000 0.261 84 G C 0.582 175.447 174.900 -0.058 0.000 0.980 84 G CA -0.085 44.981 45.100 -0.058 0.000 0.632 84 G HN 0.767 nan 8.290 nan 0.000 0.533 85 H N 1.550 120.532 119.070 -0.147 0.000 2.998 85 H HA 0.341 4.897 4.556 0.000 0.000 0.241 85 H C 1.817 177.063 175.328 -0.137 0.000 1.852 85 H CA -0.284 55.626 56.048 -0.230 0.000 1.419 85 H CB -0.974 28.685 29.762 -0.171 0.000 1.793 85 H HN 0.444 nan 8.280 nan 0.000 0.553 86 F N 0.897 120.971 119.950 0.206 0.000 2.154 86 F HA -0.200 4.327 4.527 0.000 0.000 0.301 86 F C 1.850 177.876 175.800 0.376 0.000 1.087 86 F CA 0.662 58.836 58.000 0.290 0.000 1.274 86 F CB -1.255 37.905 39.000 0.266 0.000 1.009 86 F HN 0.137 nan 8.300 nan 0.000 0.485 87 V N 0.592 120.709 119.914 0.339 0.000 2.407 87 V HA -0.250 3.870 4.120 0.000 0.000 0.248 87 V C 2.526 178.790 176.094 0.283 0.000 1.055 87 V CA 2.143 64.666 62.300 0.373 0.000 1.049 87 V CB -0.781 31.185 31.823 0.237 0.000 0.662 87 V HN 0.400 nan 8.190 nan 0.000 0.455 88 E N 0.008 120.329 120.200 0.201 0.000 2.085 88 E HA -0.246 4.104 4.350 0.000 0.000 0.194 88 E C 2.327 178.936 176.600 0.015 0.000 0.994 88 E CA 1.436 57.757 56.400 -0.133 0.000 0.801 88 E CB -0.274 29.101 29.700 -0.542 0.000 0.743 88 E HN 0.610 nan 8.360 nan 0.000 0.453 89 A N 0.815 123.702 122.820 0.112 0.000 1.877 89 A HA -0.272 4.048 4.320 0.000 0.000 0.216 89 A C 2.027 179.772 177.584 0.268 0.000 1.186 89 A CA 1.578 53.657 52.037 0.070 0.000 0.620 89 A CB -0.585 18.369 19.000 -0.078 0.000 0.822 89 A HN 0.216 nan 8.150 nan 0.000 0.443 90 Q N -0.538 119.580 119.800 0.530 0.000 2.096 90 Q HA -0.194 4.146 4.340 0.000 0.000 0.208 90 Q C 1.968 178.116 176.000 0.247 0.000 0.993 90 Q CA 1.882 57.978 55.803 0.489 0.000 0.862 90 Q CB -0.397 28.553 28.738 0.354 0.000 0.915 90 Q HN 0.741 nan 8.270 nan 0.000 0.416 91 I N -0.003 120.665 120.570 0.164 0.000 2.567 91 I HA -0.245 3.925 4.170 0.000 0.000 0.257 91 I C 1.898 178.047 176.117 0.053 0.000 1.184 91 I CA 0.928 62.278 61.300 0.084 0.000 1.451 91 I CB -0.050 37.976 38.000 0.042 0.000 1.089 91 I HN 0.278 nan 8.210 nan 0.000 0.441 92 I N -0.379 120.221 120.570 0.050 0.000 3.081 92 I HA -0.115 4.055 4.170 0.000 0.000 0.274 92 I C 2.340 178.467 176.117 0.015 0.000 1.178 92 I CA 0.402 61.703 61.300 0.001 0.000 1.460 92 I CB -0.013 37.953 38.000 -0.057 0.000 1.137 92 I HN 0.158 nan 8.210 nan 0.000 0.443 93 E N 1.480 121.730 120.200 0.084 0.000 2.049 93 E HA -0.288 4.062 4.350 0.000 0.000 0.198 93 E C 2.272 178.914 176.600 0.070 0.000 1.007 93 E CA 1.684 58.151 56.400 0.111 0.000 0.809 93 E CB -0.003 29.856 29.700 0.267 0.000 0.749 93 E HN 0.477 nan 8.360 nan 0.000 0.450 94 A N 1.069 123.936 122.820 0.078 0.000 1.892 94 A HA -0.221 4.099 4.320 0.000 0.000 0.218 94 A C 2.108 179.707 177.584 0.025 0.000 1.188 94 A CA 1.444 53.510 52.037 0.048 0.000 0.631 94 A CB -0.730 18.301 19.000 0.051 0.000 0.822 94 A HN 0.349 nan 8.150 nan 0.000 0.447 95 L N -0.618 120.616 121.223 0.018 0.000 2.349 95 L HA -0.102 4.238 4.340 0.000 0.000 0.220 95 L C 0.773 177.641 176.870 -0.003 0.000 1.130 95 L CA 2.178 57.019 54.840 0.003 0.000 0.791 95 L CB -0.981 41.074 42.059 -0.007 0.000 0.918 95 L HN 0.639 nan 8.230 nan 0.000 0.444 96 E N -1.424 118.774 120.200 -0.003 0.000 2.957 96 E HA -0.176 4.174 4.350 0.000 0.000 0.287 96 E C 0.319 176.904 176.600 -0.024 0.000 0.976 96 E CA 0.421 56.814 56.400 -0.012 0.000 0.907 96 E CB -2.181 27.513 29.700 -0.009 0.000 1.456 96 E HN 0.464 nan 8.360 nan 0.000 0.421 97 V N -2.250 117.646 119.914 -0.030 0.000 3.332 97 V HA -0.043 4.077 4.120 0.000 0.000 0.305 97 V C 1.399 177.458 176.094 -0.060 0.000 1.114 97 V CA 0.642 62.921 62.300 -0.035 0.000 1.194 97 V CB 0.826 32.621 31.823 -0.047 0.000 1.027 97 V HN 0.053 nan 8.190 nan 0.000 0.492 98 D N -0.284 120.097 120.400 -0.031 0.000 2.202 98 D HA 0.101 4.741 4.640 0.000 0.000 0.214 98 D C -0.247 175.874 176.300 -0.299 0.000 0.967 98 D CA 1.615 55.551 54.000 -0.108 0.000 0.871 98 D CB 0.243 41.092 40.800 0.081 0.000 1.020 98 D HN 0.666 nan 8.370 nan 0.000 0.474 99 Y N 0.038 120.270 120.300 -0.112 0.000 2.425 99 Y HA 0.459 5.009 4.550 0.000 0.000 0.344 99 Y C 0.098 175.855 175.900 -0.239 0.000 0.969 99 Y CA -0.720 57.285 58.100 -0.159 0.000 1.052 99 Y CB 1.893 40.286 38.460 -0.112 0.000 1.215 99 Y HN -0.259 nan 8.280 nan 0.000 0.451 100 I N 2.496 122.879 120.570 -0.311 0.000 2.437 100 I HA 0.265 4.435 4.170 0.000 0.000 0.298 100 I C -0.842 175.033 176.117 -0.403 0.000 0.984 100 I CA -0.599 60.395 61.300 -0.511 0.000 1.214 100 I CB 1.621 38.968 38.000 -1.087 0.000 1.365 100 I HN 0.567 nan 8.210 nan 0.000 0.469 101 D N 5.500 125.764 120.400 -0.227 0.000 2.462 101 D HA 0.085 4.725 4.640 0.000 0.000 0.245 101 D C -0.358 175.918 176.300 -0.040 0.000 1.122 101 D CA -0.379 53.562 54.000 -0.097 0.000 0.864 101 D CB 0.973 41.723 40.800 -0.084 0.000 1.098 101 D HN 0.408 nan 8.370 nan 0.000 0.541 102 E N 2.656 122.910 120.200 0.090 0.000 1.795 102 E HA 0.068 4.418 4.350 0.000 0.000 0.261 102 E C -0.817 175.807 176.600 0.040 0.000 1.238 102 E CA 0.001 56.472 56.400 0.118 0.000 1.001 102 E CB 0.176 30.021 29.700 0.242 0.000 1.065 102 E HN 0.207 nan 8.360 nan 0.000 0.418 103 S N 3.452 119.140 115.700 -0.020 0.000 2.422 103 S HA 0.040 4.510 4.470 0.000 0.000 0.308 103 S C 1.030 175.597 174.600 -0.055 0.000 1.097 103 S CA -0.836 57.336 58.200 -0.047 0.000 1.099 103 S CB 1.001 64.160 63.200 -0.069 0.000 0.976 103 S HN 0.594 nan 8.310 nan 0.000 0.471 104 E N 4.777 124.951 120.200 -0.043 0.000 2.515 104 E HA -0.060 4.290 4.350 0.000 0.000 0.201 104 E C 1.123 177.697 176.600 -0.042 0.000 1.071 104 E CA 0.672 57.040 56.400 -0.053 0.000 0.880 104 E CB -0.387 29.306 29.700 -0.013 0.000 0.828 104 E HN 0.498 nan 8.360 nan 0.000 0.540 105 V N 1.081 120.972 119.914 -0.037 0.000 3.041 105 V HA -0.020 4.100 4.120 0.000 0.000 0.260 105 V C 1.639 177.717 176.094 -0.026 0.000 1.105 105 V CA 0.683 62.970 62.300 -0.022 0.000 1.125 105 V CB -0.433 31.376 31.823 -0.023 0.000 0.730 105 V HN 0.170 nan 8.190 nan 0.000 0.479 106 L N -0.723 120.472 121.223 -0.047 0.000 2.469 106 L HA 0.311 4.651 4.340 0.000 0.000 0.253 106 L C 0.655 177.487 176.870 -0.063 0.000 1.143 106 L CA -0.337 54.473 54.840 -0.049 0.000 0.804 106 L CB 0.257 42.279 42.059 -0.063 0.000 1.214 106 L HN -0.052 nan 8.230 nan 0.000 0.476 107 T N 1.699 116.223 114.554 -0.051 0.000 2.752 107 T HA 0.186 4.536 4.350 0.000 0.000 0.295 107 T C -2.286 172.325 174.700 -0.148 0.000 0.923 107 T CA -0.833 61.235 62.100 -0.052 0.000 1.112 107 T CB 0.564 69.434 68.868 0.003 0.000 0.884 107 T HN 0.272 nan 8.240 nan 0.000 0.525 108 P HA 0.179 nan 4.420 nan 0.000 0.269 108 P C 0.037 177.095 177.300 -0.404 0.000 1.217 108 P CA -0.131 62.644 63.100 -0.542 0.000 0.783 108 P CB 0.533 31.486 31.700 -1.245 0.000 0.898 109 A N 0.757 123.374 122.820 -0.339 0.000 2.192 109 A HA 0.154 4.474 4.320 0.000 0.000 0.208 109 A C 0.351 177.800 177.584 -0.225 0.000 1.220 109 A CA 0.664 52.577 52.037 -0.207 0.000 0.900 109 A CB 0.071 18.997 19.000 -0.123 0.000 0.937 109 A HN 0.467 nan 8.150 nan 0.000 0.487 110 D N -1.926 118.294 120.400 -0.300 0.000 2.575 110 D HA 0.306 4.946 4.640 0.000 0.000 0.250 110 D C -0.573 175.567 176.300 -0.267 0.000 1.279 110 D CA -0.552 53.349 54.000 -0.164 0.000 0.925 110 D CB 0.728 41.500 40.800 -0.047 0.000 1.261 110 D HN 0.293 nan 8.370 nan 0.000 0.567 111 W N 2.020 123.293 121.300 -0.045 0.000 3.077 111 W HA 0.028 4.688 4.660 0.000 0.000 0.245 111 W C 1.697 178.174 176.519 -0.071 0.000 1.316 111 W CA 0.234 57.545 57.345 -0.056 0.000 1.537 111 W CB 0.652 30.090 29.460 -0.036 0.000 1.131 111 W HN 0.323 nan 8.180 nan 0.000 0.695 112 T N -2.885 111.706 114.554 0.061 0.000 2.964 112 T HA 0.102 4.452 4.350 0.000 0.000 0.250 112 T C -0.239 174.257 174.700 -0.340 0.000 0.982 112 T CA 0.290 62.315 62.100 -0.126 0.000 0.959 112 T CB 0.200 68.969 68.868 -0.164 0.000 1.141 112 T HN -0.180 nan 8.240 nan 0.000 0.494 113 H N 1.247 120.349 119.070 0.054 0.000 2.782 113 H HA 0.414 4.970 4.556 0.000 0.000 0.347 113 H C -0.706 174.643 175.328 0.035 0.000 1.038 113 H CA -0.604 55.495 56.048 0.085 0.000 1.255 113 H CB 1.161 30.976 29.762 0.089 0.000 1.623 113 H HN 0.200 nan 8.280 nan 0.000 0.525 114 H N 1.107 120.245 119.070 0.113 0.000 2.309 114 H HA 0.265 4.821 4.556 0.000 0.000 0.341 114 H C 0.893 176.279 175.328 0.097 0.000 1.677 114 H CA -0.085 55.999 56.048 0.061 0.000 1.440 114 H CB 0.843 30.614 29.762 0.014 0.000 1.693 114 H HN 0.421 nan 8.280 nan 0.000 0.608 115 I N 0.342 121.023 120.570 0.185 0.000 2.662 115 I HA 0.056 4.226 4.170 0.000 0.000 0.291 115 I C 0.338 176.482 176.117 0.045 0.000 1.046 115 I CA 0.017 61.394 61.300 0.129 0.000 1.361 115 I CB 0.703 38.711 38.000 0.014 0.000 1.429 115 I HN 0.497 nan 8.210 nan 0.000 0.558 116 E N 4.218 124.478 120.200 0.101 0.000 1.932 116 E HA 0.109 4.459 4.350 0.000 0.000 0.259 116 E C 0.281 176.939 176.600 0.097 0.000 1.099 116 E CA -0.105 56.328 56.400 0.055 0.000 0.970 116 E CB 0.383 30.093 29.700 0.016 0.000 1.143 116 E HN 0.386 nan 8.360 nan 0.000 0.441 117 K N 1.327 121.663 120.400 -0.107 0.000 2.296 117 K HA -0.065 4.255 4.320 0.000 0.000 0.200 117 K C 0.909 177.546 176.600 0.061 0.000 1.048 117 K CA 0.394 56.492 56.287 -0.314 0.000 0.966 117 K CB 0.284 32.313 32.500 -0.785 0.000 0.754 117 K HN 0.292 nan 8.250 nan 0.000 0.466 118 D N 1.824 122.259 120.400 0.057 0.000 2.133 118 D HA -0.168 4.472 4.640 0.000 0.000 0.195 118 D C 1.367 177.716 176.300 0.082 0.000 0.997 118 D CA 1.270 55.318 54.000 0.080 0.000 0.840 118 D CB 0.035 40.854 40.800 0.032 0.000 0.947 118 D HN 0.176 nan 8.370 nan 0.000 0.452 119 K N -0.486 119.942 120.400 0.048 0.000 2.555 119 K HA -0.012 4.308 4.320 0.000 0.000 0.193 119 K C 0.231 176.696 176.600 -0.224 0.000 1.032 119 K CA 0.193 56.408 56.287 -0.121 0.000 1.004 119 K CB 0.094 32.441 32.500 -0.255 0.000 0.804 119 K HN 0.145 nan 8.250 nan 0.000 0.496 120 F N 0.538 120.515 119.950 0.044 0.000 2.483 120 F HA 0.224 4.751 4.527 0.000 0.000 0.329 120 F C 1.376 177.236 175.800 0.100 0.000 1.064 120 F CA -0.825 57.244 58.000 0.115 0.000 0.986 120 F CB 1.196 40.363 39.000 0.279 0.000 1.218 120 F HN -0.372 nan 8.300 nan 0.000 0.484 121 K N 0.548 121.106 120.400 0.262 0.000 2.352 121 K HA 0.213 4.534 4.320 0.000 0.000 0.194 121 K C 0.007 176.681 176.600 0.123 0.000 1.038 121 K CA 0.330 56.704 56.287 0.145 0.000 1.023 121 K CB 0.175 32.719 32.500 0.073 0.000 0.840 121 K HN 0.272 nan 8.250 nan 0.000 0.519 122 V N 5.190 125.207 119.914 0.171 0.000 2.686 122 V HA 0.099 4.219 4.120 0.000 0.000 0.295 122 V C -2.166 173.970 176.094 0.071 0.000 1.055 122 V CA -1.587 60.733 62.300 0.032 0.000 1.050 122 V CB 0.936 32.733 31.823 -0.044 0.000 0.984 122 V HN 0.091 nan 8.190 nan 0.000 0.482 123 P HA 0.250 nan 4.420 nan 0.000 0.276 123 P C -1.020 176.307 177.300 0.045 0.000 1.235 123 P CA -0.066 63.038 63.100 0.007 0.000 0.772 123 P CB 0.455 32.067 31.700 -0.147 0.000 0.871 124 F N 1.896 121.851 119.950 0.007 0.000 2.440 124 F HA 0.466 4.993 4.527 0.000 0.000 0.328 124 F C 0.607 176.431 175.800 0.039 0.000 1.070 124 F CA -0.635 57.371 58.000 0.010 0.000 1.011 124 F CB 1.728 40.716 39.000 -0.019 0.000 1.226 124 F HN 0.062 nan 8.300 nan 0.000 0.491 125 V N 2.328 122.350 119.914 0.180 0.000 2.735 125 V HA 0.733 4.854 4.120 0.000 0.000 0.310 125 V C -1.370 174.772 176.094 0.081 0.000 1.061 125 V CA -0.490 61.867 62.300 0.096 0.000 0.913 125 V CB 1.439 33.279 31.823 0.029 0.000 1.005 125 V HN 0.879 nan 8.190 nan 0.000 0.428 126 C N 3.919 123.245 119.300 0.043 0.000 2.994 126 C HA 0.841 5.301 4.460 0.000 0.000 0.305 126 C C 0.585 175.566 174.990 -0.014 0.000 1.251 126 C CA -0.454 58.582 59.018 0.029 0.000 1.478 126 C CB 1.637 29.404 27.740 0.044 0.000 1.922 126 C HN 1.211 nan 8.230 nan 0.000 0.472 127 G N 0.830 109.619 108.800 -0.017 0.000 2.420 127 G HA2 0.678 4.638 3.960 0.000 0.000 0.284 127 G HA3 0.678 4.638 3.960 0.000 0.000 0.284 127 G C -0.690 174.195 174.900 -0.024 0.000 1.177 127 G CA 0.186 45.272 45.100 -0.024 0.000 0.841 127 G HN 1.346 nan 8.290 nan 0.000 0.527 128 A N 1.238 124.039 122.820 -0.032 0.000 2.549 128 A HA 0.707 5.027 4.320 0.000 0.000 0.297 128 A C 0.256 177.741 177.584 -0.164 0.000 1.061 128 A CA -0.788 51.205 52.037 -0.073 0.000 0.690 128 A CB 1.576 20.547 19.000 -0.048 0.000 1.287 128 A HN 0.731 nan 8.150 nan 0.000 0.402 129 K N 0.070 120.297 120.400 -0.287 0.000 2.374 129 K HA 0.383 4.703 4.320 0.000 0.000 0.202 129 K C -0.535 175.874 176.600 -0.319 0.000 1.040 129 K CA 0.446 56.346 56.287 -0.646 0.000 1.085 129 K CB 0.369 32.354 32.500 -0.859 0.000 0.873 129 K HN 0.710 nan 8.250 nan 0.000 0.539 130 D N -1.289 119.018 120.400 -0.155 0.000 2.671 130 D HA 0.010 4.650 4.640 0.000 0.000 0.273 130 D C 0.349 176.621 176.300 -0.046 0.000 1.264 130 D CA -0.900 53.055 54.000 -0.076 0.000 0.788 130 D CB 0.518 41.280 40.800 -0.064 0.000 1.324 130 D HN -0.142 nan 8.370 nan 0.000 0.424 131 L N 1.376 122.585 121.223 -0.024 0.000 1.978 131 L HA 0.059 4.399 4.340 0.000 0.000 0.218 131 L C 2.218 179.075 176.870 -0.022 0.000 1.075 131 L CA 3.026 57.857 54.840 -0.014 0.000 0.767 131 L CB -1.245 40.810 42.059 -0.007 0.000 0.890 131 L HN 0.792 nan 8.230 nan 0.000 0.434 132 G N -1.352 107.432 108.800 -0.025 0.000 2.587 132 G HA2 -0.396 3.564 3.960 0.000 0.000 0.217 132 G HA3 -0.396 3.564 3.960 0.000 0.000 0.217 132 G C 1.465 176.340 174.900 -0.041 0.000 1.240 132 G CA 0.915 45.998 45.100 -0.029 0.000 0.794 132 G HN 0.551 nan 8.290 nan 0.000 0.580 133 E N 0.347 120.518 120.200 -0.050 0.000 2.108 133 E HA -0.236 4.114 4.350 0.000 0.000 0.203 133 E C 2.788 179.347 176.600 -0.069 0.000 1.022 133 E CA 1.473 57.832 56.400 -0.068 0.000 0.823 133 E CB -0.346 29.311 29.700 -0.073 0.000 0.744 133 E HN 0.378 nan 8.360 nan 0.000 0.456 134 A N 0.738 123.530 122.820 -0.048 0.000 1.865 134 A HA -0.201 4.119 4.320 0.000 0.000 0.217 134 A C 2.238 179.809 177.584 -0.022 0.000 1.191 134 A CA 1.596 53.617 52.037 -0.026 0.000 0.623 134 A CB -0.800 18.196 19.000 -0.007 0.000 0.826 134 A HN 0.325 nan 8.150 nan 0.000 0.444 135 L N -1.231 119.978 121.223 -0.023 0.000 2.017 135 L HA -0.213 4.127 4.340 0.000 0.000 0.208 135 L C 2.918 179.765 176.870 -0.039 0.000 1.073 135 L CA 1.611 56.437 54.840 -0.023 0.000 0.745 135 L CB -0.596 41.449 42.059 -0.023 0.000 0.894 135 L HN 0.386 nan 8.230 nan 0.000 0.432 136 R N -0.393 120.075 120.500 -0.055 0.000 2.103 136 R HA -0.151 4.189 4.340 0.000 0.000 0.242 136 R C 2.470 178.712 176.300 -0.096 0.000 1.142 136 R CA 1.163 57.219 56.100 -0.074 0.000 0.960 136 R CB -0.275 29.971 30.300 -0.091 0.000 0.858 136 R HN 0.323 nan 8.270 nan 0.000 0.439 137 R N 0.555 120.989 120.500 -0.111 0.000 2.075 137 R HA -0.034 4.306 4.340 0.000 0.000 0.232 137 R C 2.285 178.564 176.300 -0.034 0.000 1.126 137 R CA 1.102 57.136 56.100 -0.110 0.000 0.963 137 R CB -0.558 29.684 30.300 -0.097 0.000 0.858 137 R HN 0.311 nan 8.270 nan 0.000 0.435 138 I N 1.332 121.901 120.570 -0.003 0.000 2.163 138 I HA -0.291 3.879 4.170 0.000 0.000 0.240 138 I C 2.157 178.276 176.117 0.004 0.000 1.081 138 I CA 1.545 62.873 61.300 0.047 0.000 1.353 138 I CB -0.459 37.575 38.000 0.057 0.000 1.054 138 I HN 0.164 nan 8.210 nan 0.000 0.407 139 N N 1.109 119.787 118.700 -0.038 0.000 2.348 139 N HA -0.258 4.483 4.740 0.000 0.000 0.185 139 N C 1.626 177.108 175.510 -0.046 0.000 1.019 139 N CA 1.391 54.404 53.050 -0.061 0.000 0.880 139 N CB -0.093 38.360 38.487 -0.056 0.000 0.965 139 N HN 0.324 nan 8.380 nan 0.000 0.437 140 E N -1.603 118.575 120.200 -0.036 0.000 2.489 140 E HA 0.132 4.482 4.350 0.000 0.000 0.193 140 E C 0.473 177.058 176.600 -0.026 0.000 1.057 140 E CA 0.392 56.771 56.400 -0.034 0.000 0.866 140 E CB -0.001 29.665 29.700 -0.057 0.000 0.916 140 E HN 0.525 nan 8.360 nan 0.000 0.500 141 G N 0.286 109.096 108.800 0.017 0.000 2.154 141 G HA2 -0.215 3.745 3.960 0.000 0.000 0.186 141 G HA3 -0.215 3.745 3.960 0.000 0.000 0.186 141 G C 0.147 175.122 174.900 0.124 0.000 1.000 141 G CA -0.159 44.991 45.100 0.083 0.000 0.664 141 G HN 0.373 nan 8.290 nan 0.000 0.513 142 A N 0.266 123.157 122.820 0.118 0.000 2.451 142 A HA 0.796 5.116 4.320 0.000 0.000 0.266 142 A C 1.530 179.242 177.584 0.214 0.000 1.119 142 A CA 1.097 53.223 52.037 0.148 0.000 0.786 142 A CB 0.705 19.764 19.000 0.098 0.000 1.061 142 A HN 1.701 nan 8.150 nan 0.000 0.503 143 A N 3.045 125.969 122.820 0.173 0.000 1.970 143 A HA 0.335 4.655 4.320 0.000 0.000 0.216 143 A C 0.951 178.571 177.584 0.059 0.000 1.170 143 A CA 1.521 53.591 52.037 0.054 0.000 0.645 143 A CB -0.132 18.882 19.000 0.023 0.000 0.816 143 A HN 1.070 nan 8.150 nan 0.000 0.447 144 M N -0.839 118.817 119.600 0.094 0.000 2.550 144 M HA 0.671 5.151 4.480 0.000 0.000 0.292 144 M C -2.210 174.131 176.300 0.068 0.000 1.221 144 M CA -0.536 54.799 55.300 0.058 0.000 0.873 144 M CB 1.913 34.513 32.600 0.000 0.000 1.727 144 M HN 0.063 nan 8.290 nan 0.000 0.459 145 I N 2.836 123.450 120.570 0.074 0.000 2.730 145 I HA 0.575 4.745 4.170 0.000 0.000 0.298 145 I C -1.096 175.089 176.117 0.112 0.000 1.089 145 I CA -0.962 60.383 61.300 0.075 0.000 1.041 145 I CB 2.646 40.692 38.000 0.077 0.000 1.235 145 I HN 0.826 nan 8.210 nan 0.000 0.423 146 R N 1.525 122.063 120.500 0.063 0.000 2.795 146 R HA 0.617 4.957 4.340 0.000 0.000 0.275 146 R C -0.603 175.734 176.300 0.063 0.000 0.981 146 R CA -0.856 55.299 56.100 0.092 0.000 0.917 146 R CB 1.283 31.545 30.300 -0.064 0.000 1.202 146 R HN 0.607 nan 8.270 nan 0.000 0.469 147 T N -1.009 113.611 114.554 0.110 0.000 2.900 147 T HA 0.159 4.509 4.350 0.000 0.000 0.307 147 T C 0.625 175.405 174.700 0.132 0.000 1.065 147 T CA -0.530 61.662 62.100 0.152 0.000 1.105 147 T CB 1.245 70.227 68.868 0.189 0.000 0.979 147 T HN 0.641 nan 8.240 nan 0.000 0.544 148 K N 1.701 122.241 120.400 0.233 0.000 2.017 148 K HA 0.332 4.652 4.320 0.000 0.000 0.207 148 K C 1.380 178.069 176.600 0.148 0.000 1.035 148 K CA 0.730 57.114 56.287 0.161 0.000 0.947 148 K CB -0.936 31.657 32.500 0.155 0.000 0.749 148 K HN 1.065 nan 8.250 nan 0.000 0.443 149 G N 1.706 110.618 108.800 0.188 0.000 2.915 149 G HA2 -0.232 3.728 3.960 0.000 0.000 0.337 149 G HA3 -0.232 3.728 3.960 0.000 0.000 0.337 149 G C -0.764 174.148 174.900 0.020 0.000 1.477 149 G CA -0.452 44.620 45.100 -0.046 0.000 0.916 149 G HN 0.256 nan 8.290 nan 0.000 0.550 150 E N 0.717 120.909 120.200 -0.014 0.000 1.941 150 E HA 0.528 4.878 4.350 0.000 0.000 0.275 150 E C 0.973 177.579 176.600 0.010 0.000 1.113 150 E CA 0.528 56.934 56.400 0.010 0.000 0.878 150 E CB 0.483 30.185 29.700 0.003 0.000 1.070 150 E HN 1.019 nan 8.360 nan 0.000 0.399 151 A N 1.636 124.467 122.820 0.017 0.000 2.477 151 A HA 0.453 4.773 4.320 0.000 0.000 0.246 151 A C 1.395 178.990 177.584 0.018 0.000 1.078 151 A CA 0.668 52.714 52.037 0.015 0.000 0.770 151 A CB 0.056 19.063 19.000 0.010 0.000 1.011 151 A HN 0.749 nan 8.150 nan 0.000 0.494 152 G N 1.499 110.312 108.800 0.020 0.000 2.199 152 G HA2 -0.319 3.641 3.960 0.000 0.000 0.254 152 G HA3 -0.319 3.641 3.960 0.000 0.000 0.254 152 G C 1.015 175.926 174.900 0.018 0.000 0.982 152 G CA 1.394 46.507 45.100 0.022 0.000 0.632 152 G HN 1.805 nan 8.290 nan 0.000 0.529 153 T N -1.720 112.841 114.554 0.013 0.000 2.985 153 T HA 0.368 4.718 4.350 0.000 0.000 0.266 153 T C 2.621 177.325 174.700 0.007 0.000 1.076 153 T CA 1.731 63.836 62.100 0.009 0.000 1.135 153 T CB -0.114 68.757 68.868 0.004 0.000 0.890 153 T HN 2.222 nan 8.240 nan 0.000 0.480 154 G N 1.312 110.116 108.800 0.007 0.000 2.148 154 G HA2 -0.209 3.751 3.960 0.000 0.000 0.254 154 G HA3 -0.209 3.751 3.960 0.000 0.000 0.254 154 G C -0.307 174.592 174.900 -0.002 0.000 0.981 154 G CA 0.158 45.261 45.100 0.005 0.000 0.670 154 G HN 0.708 nan 8.290 nan 0.000 0.528 155 D N 0.112 120.507 120.400 -0.008 0.000 2.425 155 D HA 0.499 5.139 4.640 0.000 0.000 0.240 155 D C 1.767 178.050 176.300 -0.028 0.000 1.080 155 D CA 0.039 54.030 54.000 -0.016 0.000 0.836 155 D CB 1.575 42.365 40.800 -0.016 0.000 1.125 155 D HN 0.390 nan 8.370 nan 0.000 0.525 156 V N 2.002 121.899 119.914 -0.029 0.000 2.594 156 V HA -0.172 3.948 4.120 0.000 0.000 0.253 156 V C 2.037 178.094 176.094 -0.063 0.000 1.069 156 V CA 1.439 63.714 62.300 -0.042 0.000 1.082 156 V CB -1.091 30.713 31.823 -0.032 0.000 0.680 156 V HN 0.478 nan 8.190 nan 0.000 0.469 157 S N 0.632 116.301 115.700 -0.053 0.000 2.406 157 S HA -0.339 4.131 4.470 0.000 0.000 0.242 157 S C 1.853 176.390 174.600 -0.104 0.000 1.079 157 S CA 2.207 60.373 58.200 -0.058 0.000 1.133 157 S CB -0.547 62.628 63.200 -0.042 0.000 1.005 157 S HN 0.735 nan 8.310 nan 0.000 0.443 158 E N 1.400 121.513 120.200 -0.146 0.000 2.005 158 E HA 0.010 4.360 4.350 0.000 0.000 0.191 158 E C 2.662 178.976 176.600 -0.478 0.000 0.987 158 E CA 1.079 57.298 56.400 -0.300 0.000 0.814 158 E CB -0.952 28.591 29.700 -0.263 0.000 0.772 158 E HN 0.452 nan 8.360 nan 0.000 0.453 159 A N 1.671 124.299 122.820 -0.320 0.000 1.909 159 A HA -0.273 4.047 4.320 0.000 0.000 0.221 159 A C 2.553 180.051 177.584 -0.145 0.000 1.223 159 A CA 3.189 55.099 52.037 -0.211 0.000 0.658 159 A CB -1.413 17.542 19.000 -0.076 0.000 0.831 159 A HN 0.242 nan 8.150 nan 0.000 0.462 160 V N 0.330 120.179 119.914 -0.108 0.000 2.233 160 V HA -0.341 3.779 4.120 0.000 0.000 0.247 160 V C 2.355 178.427 176.094 -0.037 0.000 1.050 160 V CA 3.149 65.415 62.300 -0.056 0.000 1.010 160 V CB -1.035 30.761 31.823 -0.045 0.000 0.637 160 V HN 0.751 nan 8.190 nan 0.000 0.444 161 K N -0.887 119.474 120.400 -0.064 0.000 2.107 161 K HA -0.345 3.975 4.320 0.000 0.000 0.211 161 K C 2.124 178.787 176.600 0.105 0.000 1.049 161 K CA 2.595 58.880 56.287 -0.003 0.000 0.927 161 K CB -0.605 31.882 32.500 -0.021 0.000 0.714 161 K HN 0.747 nan 8.250 nan 0.000 0.452 162 H N 0.574 119.648 119.070 0.006 0.000 2.253 162 H HA -0.145 4.411 4.556 0.000 0.000 0.296 162 H C 2.200 177.533 175.328 0.008 0.000 1.074 162 H CA 1.635 57.688 56.048 0.009 0.000 1.263 162 H CB -0.769 29.000 29.762 0.011 0.000 1.363 162 H HN 0.295 nan 8.280 nan 0.000 0.489 163 I N 0.977 121.639 120.570 0.154 0.000 2.236 163 I HA -0.312 3.858 4.170 0.000 0.000 0.249 163 I C 2.492 178.639 176.117 0.050 0.000 1.102 163 I CA 1.364 62.710 61.300 0.077 0.000 1.365 163 I CB -0.094 37.930 38.000 0.040 0.000 1.051 163 I HN 0.107 nan 8.210 nan 0.000 0.420 164 R N -0.210 120.318 120.500 0.047 0.000 2.080 164 R HA -0.238 4.102 4.340 0.000 0.000 0.236 164 R C 2.485 178.808 176.300 0.038 0.000 1.137 164 R CA 1.964 58.084 56.100 0.033 0.000 0.943 164 R CB -0.589 29.727 30.300 0.027 0.000 0.846 164 R HN 0.303 nan 8.270 nan 0.000 0.431 165 R N 1.111 121.644 120.500 0.054 0.000 2.080 165 R HA -0.098 4.242 4.340 0.000 0.000 0.236 165 R C 2.245 178.562 176.300 0.029 0.000 1.137 165 R CA 1.489 57.614 56.100 0.042 0.000 0.943 165 R CB -0.537 29.794 30.300 0.051 0.000 0.846 165 R HN 0.196 nan 8.270 nan 0.000 0.431 166 I N -0.227 120.363 120.570 0.032 0.000 2.151 166 I HA -0.340 3.830 4.170 0.000 0.000 0.243 166 I C 2.016 178.146 176.117 0.021 0.000 1.080 166 I CA 2.000 63.313 61.300 0.022 0.000 1.339 166 I CB -0.532 37.485 38.000 0.028 0.000 1.039 166 I HN 0.316 nan 8.210 nan 0.000 0.409 167 T N -0.165 114.403 114.554 0.024 0.000 2.746 167 T HA -0.222 4.128 4.350 0.000 0.000 0.267 167 T C 1.855 176.565 174.700 0.017 0.000 1.039 167 T CA 1.423 63.535 62.100 0.019 0.000 1.142 167 T CB -0.228 68.651 68.868 0.017 0.000 0.866 167 T HN 0.405 nan 8.240 nan 0.000 0.444 168 E N 0.882 121.093 120.200 0.018 0.000 2.051 168 E HA -0.184 4.166 4.350 0.000 0.000 0.192 168 E C 2.121 178.728 176.600 0.013 0.000 0.991 168 E CA 1.267 57.676 56.400 0.015 0.000 0.799 168 E CB -0.022 29.689 29.700 0.017 0.000 0.748 168 E HN 0.566 nan 8.360 nan 0.000 0.449 169 E N 0.446 120.654 120.200 0.012 0.000 2.017 169 E HA -0.169 4.181 4.350 0.000 0.000 0.193 169 E C 2.328 178.933 176.600 0.008 0.000 0.997 169 E CA 1.138 57.543 56.400 0.009 0.000 0.804 169 E CB -0.142 29.561 29.700 0.005 0.000 0.757 169 E HN 0.265 nan 8.360 nan 0.000 0.448 170 I N 1.207 121.783 120.570 0.010 0.000 2.121 170 I HA -0.428 3.742 4.170 0.000 0.000 0.243 170 I C 2.570 178.693 176.117 0.010 0.000 1.047 170 I CA 1.687 62.993 61.300 0.011 0.000 1.308 170 I CB -0.267 37.742 38.000 0.015 0.000 1.015 170 I HN 0.108 nan 8.210 nan 0.000 0.410 171 K N 0.881 121.288 120.400 0.011 0.000 1.973 171 K HA -0.191 4.129 4.320 0.000 0.000 0.210 171 K C 2.191 178.796 176.600 0.009 0.000 1.045 171 K CA 1.628 57.922 56.287 0.010 0.000 0.937 171 K CB -0.335 32.172 32.500 0.011 0.000 0.721 171 K HN 0.262 nan 8.250 nan 0.000 0.438 172 A N 1.153 123.978 122.820 0.008 0.000 1.870 172 A HA -0.311 4.009 4.320 0.000 0.000 0.219 172 A C 2.557 180.144 177.584 0.005 0.000 1.224 172 A CA 2.250 54.291 52.037 0.007 0.000 0.650 172 A CB -1.539 17.465 19.000 0.007 0.000 0.836 172 A HN 0.669 nan 8.150 nan 0.000 0.454 173 C N -1.266 118.037 119.300 0.005 0.000 2.401 173 C HA -0.162 4.298 4.460 0.000 0.000 0.276 173 C C 2.845 177.838 174.990 0.004 0.000 1.233 173 C CA 1.342 60.362 59.018 0.003 0.000 1.753 173 C CB -1.524 26.217 27.740 0.002 0.000 2.029 173 C HN 0.796 nan 8.230 nan 0.000 0.478 174 Q N 0.449 120.252 119.800 0.005 0.000 1.967 174 Q HA -0.249 4.091 4.340 0.000 0.000 0.210 174 Q C 1.164 177.167 176.000 0.006 0.000 1.005 174 Q CA 1.693 57.499 55.803 0.006 0.000 0.862 174 Q CB -0.241 28.502 28.738 0.008 0.000 0.939 174 Q HN 0.689 nan 8.270 nan 0.000 0.417 175 Q N 1.425 121.228 119.800 0.006 0.000 3.047 175 Q HA 0.169 4.509 4.340 0.000 0.000 0.273 175 Q C -0.342 175.661 176.000 0.004 0.000 1.243 175 Q CA -0.113 55.693 55.803 0.005 0.000 0.929 175 Q CB -0.536 28.206 28.738 0.006 0.000 1.721 175 Q HN 0.314 nan 8.270 nan 0.000 0.471 176 L N -3.830 117.396 121.223 0.004 0.000 2.303 176 L HA 0.541 4.881 4.340 0.000 0.000 0.256 176 L C -0.005 176.867 176.870 0.002 0.000 1.034 176 L CA -1.077 53.764 54.840 0.003 0.000 0.832 176 L CB 1.861 43.921 42.059 0.002 0.000 1.403 176 L HN -0.146 nan 8.230 nan 0.000 0.419 177 K N 0.165 120.566 120.400 0.002 0.000 2.157 177 K HA 0.131 4.451 4.320 0.000 0.000 0.207 177 K C 0.724 177.325 176.600 0.001 0.000 1.030 177 K CA 0.742 57.030 56.287 0.002 0.000 0.965 177 K CB 0.323 32.824 32.500 0.002 0.000 0.877 177 K HN 0.709 nan 8.250 nan 0.000 0.460 178 S N 0.472 116.172 115.700 0.000 0.000 2.565 178 S HA 0.102 4.572 4.470 0.000 0.000 0.290 178 S C 0.767 175.367 174.600 -0.001 0.000 1.150 178 S CA -0.505 57.694 58.200 -0.000 0.000 1.058 178 S CB 1.722 64.922 63.200 -0.000 0.000 1.032 178 S HN 0.235 nan 8.310 nan 0.000 0.510 179 E N 1.961 122.160 120.200 -0.001 0.000 2.171 179 E HA -0.208 4.142 4.350 0.000 0.000 0.197 179 E C 0.662 177.260 176.600 -0.003 0.000 0.997 179 E CA 1.715 58.114 56.400 -0.002 0.000 0.810 179 E CB -0.004 29.695 29.700 -0.002 0.000 0.738 179 E HN 0.801 nan 8.360 nan 0.000 0.467 180 D N -0.092 120.307 120.400 -0.002 0.000 2.137 180 D HA -0.118 4.522 4.640 0.000 0.000 0.202 180 D C 1.494 177.792 176.300 -0.002 0.000 0.970 180 D CA 0.785 54.783 54.000 -0.002 0.000 0.837 180 D CB 0.030 40.829 40.800 -0.002 0.000 0.981 180 D HN 0.053 nan 8.370 nan 0.000 0.475 181 D N -0.058 120.341 120.400 -0.002 0.000 2.133 181 D HA -0.170 4.470 4.640 0.000 0.000 0.192 181 D C 2.079 178.377 176.300 -0.002 0.000 1.001 181 D CA 0.841 54.840 54.000 -0.001 0.000 0.844 181 D CB -0.194 40.606 40.800 -0.001 0.000 0.944 181 D HN 0.292 nan 8.370 nan 0.000 0.447 182 I N 0.823 121.391 120.570 -0.002 0.000 2.163 182 I HA -0.249 3.921 4.170 0.000 0.000 0.240 182 I C 2.553 178.667 176.117 -0.005 0.000 1.081 182 I CA 1.008 62.305 61.300 -0.004 0.000 1.353 182 I CB -0.389 37.609 38.000 -0.004 0.000 1.054 182 I HN -0.073 nan 8.210 nan 0.000 0.407 183 A N 1.027 123.844 122.820 -0.005 0.000 1.923 183 A HA -0.362 3.958 4.320 0.000 0.000 0.222 183 A C 2.316 179.897 177.584 -0.006 0.000 1.258 183 A CA 2.463 54.496 52.037 -0.006 0.000 0.670 183 A CB -0.842 18.155 19.000 -0.005 0.000 0.834 183 A HN 0.367 nan 8.150 nan 0.000 0.470 184 K N -1.011 119.387 120.400 -0.004 0.000 1.987 184 K HA -0.156 4.164 4.320 0.000 0.000 0.216 184 K C 1.931 178.528 176.600 -0.005 0.000 1.051 184 K CA 1.864 58.149 56.287 -0.004 0.000 0.942 184 K CB -0.609 31.889 32.500 -0.003 0.000 0.722 184 K HN 0.351 nan 8.250 nan 0.000 0.444 185 V N 1.245 121.156 119.914 -0.005 0.000 2.469 185 V HA -0.286 3.834 4.120 0.000 0.000 0.251 185 V C 2.343 178.432 176.094 -0.008 0.000 1.064 185 V CA 1.991 64.288 62.300 -0.005 0.000 1.066 185 V CB -0.845 30.975 31.823 -0.005 0.000 0.667 185 V HN 0.403 nan 8.190 nan 0.000 0.461 186 A N 0.357 123.172 122.820 -0.009 0.000 1.858 186 A HA -0.243 4.077 4.320 0.000 0.000 0.216 186 A C 2.194 179.772 177.584 -0.011 0.000 1.190 186 A CA 1.908 53.938 52.037 -0.011 0.000 0.617 186 A CB -0.471 18.521 19.000 -0.012 0.000 0.827 186 A HN 0.654 nan 8.150 nan 0.000 0.443 187 E N -0.252 119.943 120.200 -0.009 0.000 2.051 187 E HA -0.223 4.127 4.350 0.000 0.000 0.192 187 E C 1.985 178.581 176.600 -0.007 0.000 0.991 187 E CA 1.293 57.688 56.400 -0.007 0.000 0.799 187 E CB -0.254 29.443 29.700 -0.005 0.000 0.748 187 E HN 0.749 nan 8.360 nan 0.000 0.449 188 E N 1.026 121.222 120.200 -0.006 0.000 2.021 188 E HA -0.209 4.141 4.350 0.000 0.000 0.200 188 E C 2.073 178.668 176.600 -0.008 0.000 1.015 188 E CA 1.959 58.355 56.400 -0.006 0.000 0.824 188 E CB -0.166 29.531 29.700 -0.005 0.000 0.762 188 E HN 0.338 nan 8.360 nan 0.000 0.454 189 M N 0.123 119.717 119.600 -0.010 0.000 2.696 189 M HA 0.174 4.654 4.480 0.000 0.000 0.220 189 M C -0.668 175.623 176.300 -0.016 0.000 1.133 189 M CA 0.461 55.752 55.300 -0.014 0.000 1.016 189 M CB -0.192 32.399 32.600 -0.016 0.000 1.740 189 M HN -0.104 nan 8.290 nan 0.000 0.502 190 R N -0.778 119.715 120.500 -0.013 0.000 3.146 190 R HA -0.080 4.260 4.340 0.000 0.000 0.250 190 R C -1.429 174.861 176.300 -0.017 0.000 0.912 190 R CA 0.318 56.411 56.100 -0.012 0.000 0.633 190 R CB -2.625 27.670 30.300 -0.008 0.000 1.180 190 R HN 0.406 nan 8.270 nan 0.000 0.464 191 V N -0.102 119.800 119.914 -0.018 0.000 3.048 191 V HA 0.433 4.553 4.120 0.000 0.000 0.303 191 V C -2.190 173.890 176.094 -0.024 0.000 1.214 191 V CA -2.215 60.070 62.300 -0.024 0.000 0.984 191 V CB 2.666 34.472 31.823 -0.028 0.000 1.054 191 V HN 0.030 nan 8.190 nan 0.000 0.430 192 P HA 0.034 nan 4.420 nan 0.000 0.264 192 P C 1.077 178.360 177.300 -0.028 0.000 1.183 192 P CA 0.162 63.244 63.100 -0.030 0.000 0.763 192 P CB 0.536 32.211 31.700 -0.041 0.000 0.807 193 V N 1.634 121.535 119.914 -0.023 0.000 2.546 193 V HA -0.284 3.836 4.120 0.000 0.000 0.254 193 V C 1.900 177.980 176.094 -0.022 0.000 1.076 193 V CA 2.259 64.548 62.300 -0.019 0.000 1.087 193 V CB -1.967 29.846 31.823 -0.015 0.000 0.674 193 V HN 0.606 nan 8.190 nan 0.000 0.470 194 S N 0.735 116.418 115.700 -0.029 0.000 2.368 194 S HA -0.123 4.347 4.470 0.000 0.000 0.225 194 S C 1.949 176.526 174.600 -0.038 0.000 1.030 194 S CA 1.741 59.921 58.200 -0.033 0.000 0.999 194 S CB -0.733 62.442 63.200 -0.042 0.000 0.844 194 S HN 0.583 nan 8.310 nan 0.000 0.459 195 L N 0.831 122.026 121.223 -0.045 0.000 1.948 195 L HA -0.004 4.336 4.340 0.000 0.000 0.212 195 L C 2.725 179.581 176.870 -0.024 0.000 1.074 195 L CA 1.596 56.410 54.840 -0.044 0.000 0.753 195 L CB -0.676 41.352 42.059 -0.051 0.000 0.888 195 L HN 0.317 nan 8.230 nan 0.000 0.432 196 L N 0.016 121.227 121.223 -0.021 0.000 2.085 196 L HA -0.370 3.970 4.340 0.000 0.000 0.218 196 L C 2.742 179.607 176.870 -0.008 0.000 1.080 196 L CA 1.761 56.593 54.840 -0.012 0.000 0.776 196 L CB -0.271 41.781 42.059 -0.012 0.000 0.891 196 L HN 0.256 nan 8.230 nan 0.000 0.437 197 K N -0.612 119.781 120.400 -0.011 0.000 2.057 197 K HA -0.204 4.116 4.320 0.000 0.000 0.207 197 K C 1.654 178.251 176.600 -0.004 0.000 1.049 197 K CA 1.839 58.122 56.287 -0.007 0.000 0.931 197 K CB -0.092 32.401 32.500 -0.010 0.000 0.714 197 K HN 0.441 nan 8.250 nan 0.000 0.440 198 D N 0.113 120.509 120.400 -0.007 0.000 2.219 198 D HA -0.108 4.532 4.640 0.000 0.000 0.205 198 D C 1.867 178.173 176.300 0.010 0.000 0.970 198 D CA 0.624 54.624 54.000 0.001 0.000 0.851 198 D CB 0.024 40.821 40.800 -0.004 0.000 0.943 198 D HN 0.007 nan 8.370 nan 0.000 0.488 199 V N 1.138 121.057 119.914 0.008 0.000 2.244 199 V HA -0.200 3.920 4.120 0.000 0.000 0.244 199 V C 2.683 178.786 176.094 0.014 0.000 1.042 199 V CA 1.101 63.410 62.300 0.015 0.000 1.006 199 V CB -0.558 31.272 31.823 0.011 0.000 0.641 199 V HN 0.162 nan 8.190 nan 0.000 0.446 200 L N 0.074 121.302 121.223 0.009 0.000 2.042 200 L HA -0.252 4.088 4.340 0.000 0.000 0.210 200 L C 2.599 179.476 176.870 0.010 0.000 1.076 200 L CA 2.279 57.124 54.840 0.009 0.000 0.749 200 L CB -0.730 41.332 42.059 0.005 0.000 0.893 200 L HN 0.467 nan 8.230 nan 0.000 0.432 201 E N 0.701 120.906 120.200 0.010 0.000 2.204 201 E HA -0.213 4.137 4.350 0.000 0.000 0.195 201 E C 1.752 178.361 176.600 0.016 0.000 0.990 201 E CA 1.163 57.569 56.400 0.011 0.000 0.821 201 E CB 0.225 29.931 29.700 0.009 0.000 0.750 201 E HN 0.437 nan 8.360 nan 0.000 0.477 202 K N -1.443 118.969 120.400 0.019 0.000 2.360 202 K HA 0.188 4.508 4.320 0.000 0.000 0.196 202 K C 0.907 177.522 176.600 0.025 0.000 1.049 202 K CA 0.456 56.758 56.287 0.024 0.000 1.049 202 K CB 1.107 33.626 32.500 0.031 0.000 0.881 202 K HN 0.200 nan 8.250 nan 0.000 0.542 203 G N 2.691 111.504 108.800 0.021 0.000 2.168 203 G HA2 -0.360 3.600 3.960 0.000 0.000 0.257 203 G HA3 -0.360 3.600 3.960 0.000 0.000 0.257 203 G C -0.264 174.651 174.900 0.025 0.000 0.997 203 G CA 1.370 46.483 45.100 0.021 0.000 0.708 203 G HN 0.411 nan 8.290 nan 0.000 0.520 204 K N -1.382 119.036 120.400 0.030 0.000 2.610 204 K HA 0.667 4.987 4.320 0.000 0.000 0.278 204 K C 0.015 176.642 176.600 0.045 0.000 0.964 204 K CA -1.378 54.932 56.287 0.037 0.000 0.859 204 K CB 0.797 33.322 32.500 0.040 0.000 1.434 204 K HN 0.164 nan 8.250 nan 0.000 0.410 205 L N 1.451 122.706 121.223 0.052 0.000 2.492 205 L HA 0.152 4.492 4.340 0.000 0.000 0.280 205 L C -1.476 175.445 176.870 0.085 0.000 1.240 205 L CA -1.517 53.362 54.840 0.064 0.000 0.831 205 L CB -0.004 42.098 42.059 0.072 0.000 1.100 205 L HN 0.649 nan 8.230 nan 0.000 0.505 206 P HA -0.040 nan 4.420 nan 0.000 0.233 206 P C -0.121 177.285 177.300 0.178 0.000 1.167 206 P CA 0.476 63.667 63.100 0.151 0.000 0.770 206 P CB 0.048 31.864 31.700 0.192 0.000 0.837 207 V N -4.707 115.302 119.914 0.158 0.000 3.103 207 V HA 0.508 4.628 4.120 0.000 0.000 0.318 207 V C 0.036 176.205 176.094 0.124 0.000 1.114 207 V CA -1.444 60.938 62.300 0.137 0.000 1.020 207 V CB 1.666 33.579 31.823 0.149 0.000 1.085 207 V HN -0.332 nan 8.190 nan 0.000 0.446 208 V N 1.920 121.910 119.914 0.126 0.000 2.637 208 V HA 0.311 4.431 4.120 0.000 0.000 0.296 208 V C 0.214 176.448 176.094 0.233 0.000 1.046 208 V CA -0.043 62.371 62.300 0.190 0.000 1.066 208 V CB 0.425 32.381 31.823 0.222 0.000 0.968 208 V HN 0.958 nan 8.190 nan 0.000 0.483 209 N N 3.206 122.070 118.700 0.273 0.000 2.564 209 N HA 0.417 5.157 4.740 0.000 0.000 0.248 209 N C -1.086 174.643 175.510 0.365 0.000 0.986 209 N CA -0.394 52.811 53.050 0.258 0.000 0.921 209 N CB 0.472 39.044 38.487 0.141 0.000 1.136 209 N HN 0.422 nan 8.380 nan 0.000 0.509 210 F N 1.059 121.074 119.950 0.108 0.000 2.380 210 F HA 0.659 5.186 4.527 0.000 0.000 0.319 210 F C 1.006 176.892 175.800 0.144 0.000 1.113 210 F CA -1.214 56.872 58.000 0.143 0.000 1.056 210 F CB 0.862 40.042 39.000 0.299 0.000 1.289 210 F HN 0.366 nan 8.300 nan 0.000 0.515 211 A N 0.786 123.769 122.820 0.273 0.000 2.304 211 A HA 0.866 5.186 4.320 0.000 0.000 0.323 211 A C -0.977 176.764 177.584 0.261 0.000 1.195 211 A CA -0.151 51.992 52.037 0.176 0.000 0.826 211 A CB 0.495 19.520 19.000 0.042 0.000 1.184 211 A HN 0.986 nan 8.150 nan 0.000 0.496 212 A N 1.054 123.971 122.820 0.161 0.000 2.572 212 A HA 0.885 5.205 4.320 0.000 0.000 0.295 212 A C 0.169 177.785 177.584 0.053 0.000 1.072 212 A CA -0.064 52.046 52.037 0.121 0.000 0.691 212 A CB 1.022 19.988 19.000 -0.057 0.000 1.291 212 A HN 2.800 nan 8.150 nan 0.000 0.404 213 G N -0.383 108.445 108.800 0.045 0.000 3.313 213 G HA2 0.492 4.452 3.960 0.000 0.000 0.563 213 G HA3 0.492 4.452 3.960 0.000 0.000 0.563 213 G C 1.268 176.174 174.900 0.009 0.000 1.037 213 G CA 0.971 46.083 45.100 0.021 0.000 0.848 213 G HN 2.963 nan 8.290 nan 0.000 0.416 214 G N -0.833 107.974 108.800 0.013 0.000 2.163 214 G HA2 0.073 4.033 3.960 0.000 0.000 0.213 214 G HA3 0.073 4.033 3.960 0.000 0.000 0.213 214 G C 0.371 175.272 174.900 0.002 0.000 0.991 214 G CA 0.309 45.409 45.100 -0.001 0.000 0.653 214 G HN 1.901 nan 8.290 nan 0.000 0.518 215 V N 1.026 120.950 119.914 0.017 0.000 2.368 215 V HA 0.652 4.772 4.120 0.000 0.000 0.266 215 V C 1.066 177.167 176.094 0.010 0.000 1.045 215 V CA 0.791 63.099 62.300 0.013 0.000 0.899 215 V CB 0.976 32.815 31.823 0.025 0.000 1.006 215 V HN 0.896 nan 8.190 nan 0.000 0.470 216 A N 4.000 126.820 122.820 0.001 0.000 2.312 216 A HA 0.395 4.715 4.320 0.000 0.000 0.215 216 A C 0.956 178.533 177.584 -0.011 0.000 1.256 216 A CA 0.669 52.704 52.037 -0.004 0.000 0.966 216 A CB 0.504 19.503 19.000 -0.002 0.000 1.053 216 A HN 0.743 nan 8.150 nan 0.000 0.510 217 T N -4.167 110.381 114.554 -0.010 0.000 2.893 217 T HA 0.546 4.896 4.350 0.000 0.000 0.291 217 T C -2.473 172.222 174.700 -0.009 0.000 1.028 217 T CA -1.721 60.372 62.100 -0.011 0.000 0.995 217 T CB 2.114 70.977 68.868 -0.008 0.000 1.051 217 T HN -0.147 nan 8.240 nan 0.000 0.470 218 P HA -0.159 nan 4.420 nan 0.000 0.216 218 P C 1.757 179.062 177.300 0.008 0.000 1.154 218 P CA 2.048 65.148 63.100 0.000 0.000 0.865 218 P CB -0.259 31.443 31.700 0.004 0.000 0.789 219 A N -0.248 122.576 122.820 0.007 0.000 1.927 219 A HA -0.285 4.035 4.320 0.000 0.000 0.220 219 A C 2.018 179.605 177.584 0.004 0.000 1.185 219 A CA 2.465 54.508 52.037 0.010 0.000 0.639 219 A CB -1.506 17.497 19.000 0.005 0.000 0.820 219 A HN 0.134 nan 8.150 nan 0.000 0.451 220 D N -0.141 120.256 120.400 -0.005 0.000 2.078 220 D HA -0.029 4.611 4.640 0.000 0.000 0.193 220 D C 2.361 178.647 176.300 -0.023 0.000 0.990 220 D CA 1.649 55.642 54.000 -0.013 0.000 0.827 220 D CB -0.778 40.015 40.800 -0.012 0.000 0.975 220 D HN 0.403 nan 8.370 nan 0.000 0.451 221 A N 1.387 124.194 122.820 -0.021 0.000 1.881 221 A HA -0.250 4.070 4.320 0.000 0.000 0.219 221 A C 2.358 179.909 177.584 -0.055 0.000 1.215 221 A CA 3.323 55.337 52.037 -0.039 0.000 0.648 221 A CB -1.167 17.816 19.000 -0.027 0.000 0.832 221 A HN 0.275 nan 8.150 nan 0.000 0.455 222 A N -0.800 122.017 122.820 -0.004 0.000 1.908 222 A HA -0.084 4.236 4.320 0.000 0.000 0.218 222 A C 2.154 179.722 177.584 -0.027 0.000 1.181 222 A CA 1.929 53.988 52.037 0.038 0.000 0.627 222 A CB -0.718 18.348 19.000 0.110 0.000 0.818 222 A HN 1.033 nan 8.150 nan 0.000 0.445 223 L N -0.465 120.745 121.223 -0.022 0.000 2.129 223 L HA -0.132 4.208 4.340 0.000 0.000 0.212 223 L C 2.071 178.892 176.870 -0.081 0.000 1.087 223 L CA 1.754 56.574 54.840 -0.034 0.000 0.757 223 L CB -0.355 41.691 42.059 -0.021 0.000 0.896 223 L HN 0.406 nan 8.230 nan 0.000 0.434 224 L N -1.628 119.529 121.223 -0.111 0.000 2.270 224 L HA -0.068 4.272 4.340 0.000 0.000 0.210 224 L C 2.273 179.004 176.870 -0.231 0.000 1.104 224 L CA 0.268 55.029 54.840 -0.132 0.000 0.804 224 L CB -0.314 41.683 42.059 -0.102 0.000 0.937 224 L HN 0.312 nan 8.230 nan 0.000 0.450 225 M N -0.846 118.524 119.600 -0.383 0.000 2.134 225 M HA -0.118 4.362 4.480 0.000 0.000 0.262 225 M C 2.155 178.068 176.300 -0.644 0.000 1.076 225 M CA 1.398 56.269 55.300 -0.715 0.000 1.143 225 M CB -1.142 30.606 32.600 -1.420 0.000 1.346 225 M HN 0.242 nan 8.290 nan 0.000 0.421 226 Q N 0.399 119.930 119.800 -0.449 0.000 2.217 226 Q HA -0.158 4.182 4.340 0.000 0.000 0.209 226 Q C 2.053 177.995 176.000 -0.097 0.000 0.988 226 Q CA 1.227 56.959 55.803 -0.117 0.000 0.878 226 Q CB -0.381 28.371 28.738 0.024 0.000 0.909 226 Q HN 0.522 nan 8.270 nan 0.000 0.424 227 L N -1.491 119.656 121.223 -0.127 0.000 2.492 227 L HA -0.001 4.339 4.340 0.000 0.000 0.223 227 L C 1.356 178.180 176.870 -0.076 0.000 1.132 227 L CA 0.806 55.600 54.840 -0.077 0.000 0.850 227 L CB 0.155 42.176 42.059 -0.063 0.000 0.966 227 L HN 0.492 nan 8.230 nan 0.000 0.454 228 G N -1.879 106.846 108.800 -0.125 0.000 2.624 228 G HA2 -0.196 3.764 3.960 0.000 0.000 0.190 228 G HA3 -0.196 3.764 3.960 0.000 0.000 0.190 228 G C 0.337 175.170 174.900 -0.112 0.000 1.008 228 G CA -0.171 44.875 45.100 -0.091 0.000 0.731 228 G HN 0.200 nan 8.290 nan 0.000 0.478 229 C N 1.849 121.060 119.300 -0.147 0.000 2.741 229 C HA 0.409 4.869 4.460 0.000 0.000 0.403 229 C C 1.294 176.146 174.990 -0.230 0.000 1.282 229 C CA 0.521 59.451 59.018 -0.148 0.000 2.053 229 C CB 0.610 28.255 27.740 -0.159 0.000 2.731 229 C HN 0.462 nan 8.230 nan 0.000 0.680 230 D N 0.077 120.339 120.400 -0.231 0.000 2.349 230 D HA 0.329 4.969 4.640 0.000 0.000 0.214 230 D C 0.761 176.648 176.300 -0.688 0.000 1.063 230 D CA 0.793 54.643 54.000 -0.251 0.000 0.847 230 D CB 0.407 41.221 40.800 0.023 0.000 0.933 230 D HN 0.903 nan 8.370 nan 0.000 0.513 231 G N -0.825 107.331 108.800 -1.073 0.000 2.321 231 G HA2 0.306 4.266 3.960 0.000 0.000 0.298 231 G HA3 0.306 4.266 3.960 0.000 0.000 0.298 231 G C -1.926 172.279 174.900 -1.159 0.000 1.385 231 G CA -0.695 43.423 45.100 -1.636 0.000 0.856 231 G HN -0.065 nan 8.290 nan 0.000 0.584 232 V N 0.301 119.856 119.914 -0.598 0.000 2.577 232 V HA 0.585 4.705 4.120 0.000 0.000 0.303 232 V C -1.010 175.094 176.094 0.016 0.000 1.042 232 V CA -0.642 61.580 62.300 -0.130 0.000 0.872 232 V CB 1.616 33.366 31.823 -0.122 0.000 0.998 232 V HN 0.612 nan 8.190 nan 0.000 0.423 233 F N 3.970 124.008 119.950 0.147 0.000 2.404 233 F HA 0.545 5.072 4.527 0.000 0.000 0.358 233 F C 0.340 176.172 175.800 0.052 0.000 1.120 233 F CA -0.200 57.864 58.000 0.107 0.000 1.144 233 F CB 1.482 40.538 39.000 0.094 0.000 1.133 233 F HN 0.175 nan 8.300 nan 0.000 0.495 234 V N 2.639 122.654 119.914 0.169 0.000 2.850 234 V HA 0.887 5.007 4.120 0.000 0.000 0.315 234 V C 0.339 176.528 176.094 0.158 0.000 1.064 234 V CA -0.626 61.750 62.300 0.126 0.000 0.979 234 V CB 1.795 33.651 31.823 0.055 0.000 1.039 234 V HN 0.853 nan 8.190 nan 0.000 0.452 235 G N 0.411 109.290 108.800 0.132 0.000 2.680 235 G HA2 0.499 4.459 3.960 0.000 0.000 0.290 235 G HA3 0.499 4.459 3.960 0.000 0.000 0.290 235 G C -0.430 174.544 174.900 0.123 0.000 1.355 235 G CA -0.523 44.660 45.100 0.139 0.000 0.903 235 G HN 0.714 nan 8.290 nan 0.000 0.474 236 S N -1.489 114.312 115.700 0.169 0.000 2.806 236 S HA 0.155 4.625 4.470 0.000 0.000 0.334 236 S C 1.285 175.937 174.600 0.087 0.000 1.226 236 S CA 0.814 59.109 58.200 0.158 0.000 1.017 236 S CB -0.006 63.293 63.200 0.164 0.000 0.712 236 S HN 1.499 nan 8.310 nan 0.000 0.491 237 G N 4.856 113.692 108.800 0.061 0.000 4.198 237 G HA2 0.348 4.309 3.960 0.000 0.000 0.282 237 G HA3 0.348 4.309 3.960 0.000 0.000 0.282 237 G C 0.893 175.800 174.900 0.013 0.000 1.262 237 G CA -0.462 44.675 45.100 0.061 0.000 1.473 237 G HN 0.782 nan 8.290 nan 0.000 0.624 238 I N -0.213 120.345 120.570 -0.020 0.000 2.127 238 I HA -0.173 3.997 4.170 0.000 0.000 0.241 238 I C 1.967 177.928 176.117 -0.259 0.000 1.075 238 I CA 1.356 62.545 61.300 -0.185 0.000 1.334 238 I CB -0.009 37.796 38.000 -0.325 0.000 1.040 238 I HN 0.325 nan 8.210 nan 0.000 0.405 239 F N 0.452 120.408 119.950 0.009 0.000 2.558 239 F HA -0.010 4.517 4.527 0.000 0.000 0.298 239 F C 1.897 177.700 175.800 0.007 0.000 1.119 239 F CA 0.808 58.812 58.000 0.007 0.000 1.451 239 F CB -0.261 38.743 39.000 0.007 0.000 1.091 239 F HN -0.144 nan 8.300 nan 0.000 0.563 240 K N 0.494 120.978 120.400 0.141 0.000 2.504 240 K HA 0.087 4.407 4.320 0.000 0.000 0.199 240 K C 0.783 177.406 176.600 0.039 0.000 1.028 240 K CA 0.091 56.427 56.287 0.082 0.000 1.164 240 K CB -0.103 32.436 32.500 0.066 0.000 0.877 240 K HN 0.228 nan 8.250 nan 0.000 0.508 241 S N -1.692 114.017 115.700 0.015 0.000 2.767 241 S HA 0.207 4.677 4.470 0.000 0.000 0.300 241 S C 1.157 175.755 174.600 -0.003 0.000 1.123 241 S CA -0.606 57.588 58.200 -0.010 0.000 0.992 241 S CB 1.806 64.979 63.200 -0.045 0.000 1.138 241 S HN -0.018 nan 8.310 nan 0.000 0.550 242 S N 0.296 115.991 115.700 -0.010 0.000 2.371 242 S HA 0.109 4.579 4.470 0.000 0.000 0.224 242 S C 0.494 175.090 174.600 -0.007 0.000 1.029 242 S CA 0.824 59.022 58.200 -0.003 0.000 0.978 242 S CB -0.878 62.319 63.200 -0.005 0.000 0.833 242 S HN 0.803 nan 8.310 nan 0.000 0.466 243 N N 0.419 119.104 118.700 -0.025 0.000 2.679 243 N HA 0.251 4.991 4.740 0.000 0.000 0.302 243 N C -2.552 172.919 175.510 -0.066 0.000 1.941 243 N CA -1.161 51.872 53.050 -0.029 0.000 0.875 243 N CB 1.559 40.031 38.487 -0.024 0.000 1.278 243 N HN 0.148 nan 8.380 nan 0.000 0.490 244 P HA -0.306 nan 4.420 nan 0.000 0.216 244 P C 1.661 178.827 177.300 -0.223 0.000 1.151 244 P CA 1.199 64.152 63.100 -0.244 0.000 0.953 244 P CB 0.262 31.796 31.700 -0.277 0.000 0.789 245 V N -0.432 119.405 119.914 -0.128 0.000 2.280 245 V HA -0.356 3.764 4.120 0.000 0.000 0.258 245 V C 2.656 178.706 176.094 -0.072 0.000 1.081 245 V CA 2.580 64.836 62.300 -0.073 0.000 1.070 245 V CB -1.036 30.778 31.823 -0.015 0.000 0.666 245 V HN 0.161 nan 8.190 nan 0.000 0.450 246 R N -0.710 119.752 120.500 -0.063 0.000 2.066 246 R HA -0.141 4.199 4.340 0.000 0.000 0.232 246 R C 2.295 178.558 176.300 -0.062 0.000 1.131 246 R CA 1.866 57.937 56.100 -0.049 0.000 0.955 246 R CB -0.338 29.940 30.300 -0.037 0.000 0.851 246 R HN 0.453 nan 8.270 nan 0.000 0.432 247 L N 0.910 122.081 121.223 -0.087 0.000 2.046 247 L HA -0.045 4.295 4.340 0.000 0.000 0.208 247 L C 2.276 179.083 176.870 -0.105 0.000 1.077 247 L CA 2.131 56.916 54.840 -0.092 0.000 0.747 247 L CB -0.793 41.199 42.059 -0.110 0.000 0.896 247 L HN 0.274 nan 8.230 nan 0.000 0.432 248 A N -1.199 121.528 122.820 -0.156 0.000 1.873 248 A HA -0.286 4.034 4.320 0.000 0.000 0.218 248 A C 2.273 179.811 177.584 -0.075 0.000 1.193 248 A CA 2.812 54.762 52.037 -0.145 0.000 0.629 248 A CB -1.428 17.461 19.000 -0.185 0.000 0.826 248 A HN 0.542 nan 8.150 nan 0.000 0.447 249 T N 0.351 114.871 114.554 -0.057 0.000 2.746 249 T HA -0.008 4.342 4.350 0.000 0.000 0.267 249 T C 2.203 176.891 174.700 -0.019 0.000 1.039 249 T CA 1.652 63.734 62.100 -0.029 0.000 1.142 249 T CB -0.577 68.280 68.868 -0.019 0.000 0.866 249 T HN 0.654 nan 8.240 nan 0.000 0.444 250 A N 1.076 123.882 122.820 -0.024 0.000 1.917 250 A HA -0.093 4.227 4.320 0.000 0.000 0.219 250 A C 2.600 180.180 177.584 -0.007 0.000 1.182 250 A CA 1.631 53.661 52.037 -0.011 0.000 0.633 250 A CB -1.067 17.921 19.000 -0.019 0.000 0.819 250 A HN 0.376 nan 8.150 nan 0.000 0.448 251 V N -0.546 119.354 119.914 -0.024 0.000 2.379 251 V HA -0.189 3.931 4.120 0.000 0.000 0.245 251 V C 2.569 178.651 176.094 -0.021 0.000 1.044 251 V CA 1.748 64.035 62.300 -0.022 0.000 1.036 251 V CB -0.696 31.106 31.823 -0.034 0.000 0.664 251 V HN 0.373 nan 8.190 nan 0.000 0.453 252 V N -0.134 119.763 119.914 -0.027 0.000 2.287 252 V HA -0.236 3.884 4.120 0.000 0.000 0.248 252 V C 2.610 178.686 176.094 -0.030 0.000 1.053 252 V CA 1.960 64.241 62.300 -0.033 0.000 1.027 252 V CB -0.635 31.170 31.823 -0.029 0.000 0.646 252 V HN 0.546 nan 8.190 nan 0.000 0.447 253 E N 0.286 120.485 120.200 -0.001 0.000 2.072 253 E HA -0.144 4.207 4.350 0.000 0.000 0.191 253 E C 2.395 179.034 176.600 0.065 0.000 0.985 253 E CA 1.453 57.879 56.400 0.044 0.000 0.801 253 E CB -0.502 29.252 29.700 0.090 0.000 0.750 253 E HN 0.565 nan 8.360 nan 0.000 0.452 254 A N 0.857 123.709 122.820 0.054 0.000 1.972 254 A HA -0.151 4.169 4.320 0.000 0.000 0.219 254 A C 2.388 180.024 177.584 0.086 0.000 1.169 254 A CA 1.986 54.066 52.037 0.071 0.000 0.635 254 A CB -0.718 18.308 19.000 0.044 0.000 0.810 254 A HN 0.221 nan 8.150 nan 0.000 0.446 255 T N -0.208 114.368 114.554 0.036 0.000 2.857 255 T HA -0.104 4.246 4.350 0.000 0.000 0.266 255 T C 2.198 176.952 174.700 0.091 0.000 1.048 255 T CA 1.941 64.067 62.100 0.043 0.000 1.139 255 T CB -0.539 68.304 68.868 -0.042 0.000 0.874 255 T HN 0.823 nan 8.240 nan 0.000 0.455 256 T N 0.272 114.784 114.554 -0.070 0.000 2.812 256 T HA -0.090 4.260 4.350 0.000 0.000 0.264 256 T C 1.199 175.704 174.700 -0.324 0.000 1.042 256 T CA 0.896 62.860 62.100 -0.226 0.000 1.140 256 T CB -0.573 68.022 68.868 -0.455 0.000 0.870 256 T HN 0.540 nan 8.240 nan 0.000 0.445 257 H N 1.166 120.213 119.070 -0.038 0.000 2.577 257 H HA 0.346 4.902 4.556 0.000 0.000 0.306 257 H C 0.648 175.887 175.328 -0.147 0.000 1.109 257 H CA -0.675 55.292 56.048 -0.135 0.000 1.063 257 H CB -0.616 29.098 29.762 -0.081 0.000 1.535 257 H HN 0.547 nan 8.280 nan 0.000 0.532 258 F N -0.843 119.121 119.950 0.023 0.000 2.664 258 F HA -0.009 4.518 4.527 0.000 0.000 0.297 258 F C 0.555 176.362 175.800 0.012 0.000 1.164 258 F CA 0.341 58.343 58.000 0.004 0.000 1.472 258 F CB 0.059 39.039 39.000 -0.033 0.000 1.108 258 F HN 0.063 nan 8.300 nan 0.000 0.596 259 D N 0.073 120.321 120.400 -0.253 0.000 2.650 259 D HA 0.090 4.730 4.640 0.000 0.000 0.265 259 D C -0.424 175.825 176.300 -0.085 0.000 1.339 259 D CA -0.134 53.781 54.000 -0.142 0.000 0.816 259 D CB -0.433 40.179 40.800 -0.313 0.000 1.091 259 D HN 0.101 nan 8.370 nan 0.000 0.483 260 N N 0.681 119.355 118.700 -0.043 0.000 2.886 260 N HA 0.226 4.966 4.740 0.000 0.000 0.285 260 N C -2.004 173.494 175.510 -0.021 0.000 1.706 260 N CA -2.025 51.000 53.050 -0.042 0.000 0.904 260 N CB 1.245 39.696 38.487 -0.060 0.000 1.224 260 N HN -0.050 nan 8.380 nan 0.000 0.488 261 P HA -0.293 nan 4.420 nan 0.000 0.225 261 P C 1.391 178.683 177.300 -0.013 0.000 1.154 261 P CA 2.051 65.149 63.100 -0.003 0.000 0.933 261 P CB 0.114 31.811 31.700 -0.004 0.000 0.790 262 S N -0.716 114.968 115.700 -0.026 0.000 2.359 262 S HA -0.252 4.218 4.470 0.000 0.000 0.223 262 S C 1.981 176.558 174.600 -0.039 0.000 1.039 262 S CA 1.889 60.069 58.200 -0.033 0.000 1.042 262 S CB -1.091 62.083 63.200 -0.043 0.000 0.915 262 S HN 0.072 nan 8.310 nan 0.000 0.439 263 K N 1.621 121.987 120.400 -0.056 0.000 2.025 263 K HA 0.151 4.471 4.320 0.000 0.000 0.207 263 K C 2.094 178.681 176.600 -0.021 0.000 1.049 263 K CA 1.193 57.439 56.287 -0.068 0.000 0.933 263 K CB -0.946 31.470 32.500 -0.140 0.000 0.714 263 K HN 0.435 nan 8.250 nan 0.000 0.438 264 L N 0.420 121.644 121.223 0.002 0.000 1.978 264 L HA -0.261 4.079 4.340 0.000 0.000 0.218 264 L C 2.442 179.318 176.870 0.009 0.000 1.075 264 L CA 1.729 56.582 54.840 0.022 0.000 0.767 264 L CB -0.747 41.331 42.059 0.032 0.000 0.890 264 L HN 0.323 nan 8.230 nan 0.000 0.434 265 L N -0.181 121.042 121.223 0.001 0.000 2.043 265 L HA -0.279 4.061 4.340 0.000 0.000 0.212 265 L C 2.495 179.361 176.870 -0.007 0.000 1.075 265 L CA 2.040 56.878 54.840 -0.003 0.000 0.752 265 L CB -0.651 41.404 42.059 -0.006 0.000 0.891 265 L HN 0.312 nan 8.230 nan 0.000 0.432 266 E N -0.659 119.533 120.200 -0.013 0.000 2.097 266 E HA -0.265 4.085 4.350 0.000 0.000 0.196 266 E C 2.097 178.690 176.600 -0.010 0.000 1.000 266 E CA 2.099 58.490 56.400 -0.016 0.000 0.804 266 E CB -0.213 29.471 29.700 -0.026 0.000 0.740 266 E HN 0.511 nan 8.360 nan 0.000 0.454 267 V N -0.515 119.396 119.914 -0.004 0.000 3.541 267 V HA 0.042 4.162 4.120 0.000 0.000 0.267 267 V C 1.288 177.380 176.094 -0.002 0.000 1.213 267 V CA 1.364 63.664 62.300 -0.000 0.000 1.149 267 V CB 0.318 32.149 31.823 0.012 0.000 0.822 267 V HN 0.097 nan 8.190 nan 0.000 0.462 268 S N 0.717 116.416 115.700 -0.002 0.000 2.605 268 S HA 0.284 4.754 4.470 0.000 0.000 0.217 268 S C 0.772 175.368 174.600 -0.007 0.000 0.958 268 S CA 0.122 58.320 58.200 -0.004 0.000 0.919 268 S CB -0.044 63.156 63.200 -0.000 0.000 0.780 268 S HN 0.641 nan 8.310 nan 0.000 0.507 269 S N 2.022 117.717 115.700 -0.008 0.000 2.608 269 S HA 0.303 4.773 4.470 0.000 0.000 0.291 269 S C -0.071 174.524 174.600 -0.009 0.000 1.146 269 S CA -0.676 57.519 58.200 -0.008 0.000 1.043 269 S CB 0.790 63.985 63.200 -0.008 0.000 1.037 269 S HN 0.296 nan 8.310 nan 0.000 0.520 270 D N 0.510 120.905 120.400 -0.009 0.000 2.802 270 D HA -0.141 4.499 4.640 0.000 0.000 0.229 270 D C 0.051 176.344 176.300 -0.011 0.000 1.203 270 D CA 0.193 54.187 54.000 -0.009 0.000 0.712 270 D CB -0.545 40.250 40.800 -0.008 0.000 0.973 270 D HN 0.385 nan 8.370 nan 0.000 0.407 271 L N 0.093 121.308 121.223 -0.013 0.000 2.513 271 L HA 0.330 4.670 4.340 0.000 0.000 0.222 271 L C 1.742 178.601 176.870 -0.018 0.000 1.096 271 L CA 1.828 56.658 54.840 -0.017 0.000 0.857 271 L CB -0.122 41.927 42.059 -0.018 0.000 1.026 271 L HN 0.601 nan 8.230 nan 0.000 0.469 272 G N 0.033 108.825 108.800 -0.013 0.000 2.627 272 G HA2 -0.251 3.709 3.960 0.000 0.000 0.214 272 G HA3 -0.251 3.709 3.960 0.000 0.000 0.214 272 G C -0.385 174.508 174.900 -0.011 0.000 1.331 272 G CA -0.127 44.966 45.100 -0.011 0.000 0.891 272 G HN 0.286 nan 8.290 nan 0.000 0.539 273 E N -0.275 119.920 120.200 -0.008 0.000 2.200 273 E HA 0.532 4.882 4.350 0.000 0.000 0.283 273 E C 0.200 176.795 176.600 -0.008 0.000 1.015 273 E CA -0.841 55.555 56.400 -0.006 0.000 0.819 273 E CB 0.396 30.095 29.700 -0.002 0.000 1.081 273 E HN 0.583 nan 8.360 nan 0.000 0.397 274 L N 3.410 124.628 121.223 -0.008 0.000 2.387 274 L HA 0.377 4.717 4.340 0.000 0.000 0.266 274 L C 0.606 177.474 176.870 -0.002 0.000 1.059 274 L CA -0.996 53.838 54.840 -0.010 0.000 0.801 274 L CB 0.372 42.423 42.059 -0.013 0.000 1.223 274 L HN 0.636 nan 8.230 nan 0.000 0.456 275 M N 1.123 120.723 119.600 0.001 0.000 2.240 275 M HA 0.109 4.589 4.480 0.000 0.000 0.346 275 M C 0.313 176.617 176.300 0.006 0.000 1.236 275 M CA 0.549 55.854 55.300 0.008 0.000 0.986 275 M CB 0.244 32.852 32.600 0.015 0.000 1.786 275 M HN 0.742 nan 8.290 nan 0.000 0.457 276 G N 4.259 113.064 108.800 0.008 0.000 2.444 276 G HA2 0.471 4.431 3.960 0.000 0.000 0.303 276 G HA3 0.471 4.431 3.960 0.000 0.000 0.303 276 G C 0.461 175.366 174.900 0.007 0.000 1.032 276 G CA -0.146 44.958 45.100 0.006 0.000 1.137 276 G HN 1.127 nan 8.290 nan 0.000 0.430 277 G N -0.092 108.711 108.800 0.006 0.000 2.590 277 G HA2 0.371 4.331 3.960 0.000 0.000 0.276 277 G HA3 0.371 4.331 3.960 0.000 0.000 0.276 277 G C -0.209 174.695 174.900 0.006 0.000 1.337 277 G CA -0.024 45.080 45.100 0.006 0.000 1.030 277 G HN 1.210 nan 8.290 nan 0.000 0.534 278 V N 0.163 120.081 119.914 0.006 0.000 2.398 278 V HA 0.513 4.633 4.120 0.000 0.000 0.282 278 V C 0.485 176.581 176.094 0.004 0.000 1.014 278 V CA -0.266 62.037 62.300 0.006 0.000 0.838 278 V CB 0.824 32.651 31.823 0.008 0.000 1.018 278 V HN 1.230 nan 8.190 nan 0.000 0.432 279 S N 6.243 121.944 115.700 0.002 0.000 2.629 279 S HA 0.040 4.510 4.470 0.000 0.000 0.302 279 S C 1.239 175.839 174.600 0.000 0.000 1.244 279 S CA 0.367 58.567 58.200 -0.000 0.000 1.098 279 S CB 0.229 63.429 63.200 -0.000 0.000 0.858 279 S HN 0.775 nan 8.310 nan 0.000 0.502 280 I N 3.316 123.884 120.570 -0.002 0.000 2.093 280 I HA -0.360 3.810 4.170 0.000 0.000 0.239 280 I C 2.646 178.764 176.117 0.002 0.000 1.026 280 I CA 2.511 63.810 61.300 -0.001 0.000 1.295 280 I CB -0.581 37.415 38.000 -0.007 0.000 1.007 280 I HN 1.025 nan 8.210 nan 0.000 0.401 281 E N 0.662 120.863 120.200 0.000 0.000 2.181 281 E HA -0.384 3.967 4.350 0.000 0.000 0.225 281 E C 1.771 178.373 176.600 0.004 0.000 1.073 281 E CA 2.524 58.926 56.400 0.002 0.000 0.916 281 E CB -0.408 29.292 29.700 0.001 0.000 0.793 281 E HN 0.575 nan 8.360 nan 0.000 0.472 282 S N -0.589 115.113 115.700 0.003 0.000 2.881 282 S HA 0.093 4.563 4.470 0.000 0.000 0.228 282 S C 0.696 175.299 174.600 0.006 0.000 0.965 282 S CA -0.285 57.918 58.200 0.004 0.000 0.998 282 S CB -0.566 62.636 63.200 0.004 0.000 0.795 282 S HN 0.291 nan 8.310 nan 0.000 0.518 283 I N 0.000 120.574 120.570 0.007 0.000 2.984 283 I HA 0.000 4.170 4.170 0.000 0.000 0.288 283 I CA 0.000 61.306 61.300 0.009 0.000 1.566 283 I CB 0.000 38.007 38.000 0.012 0.000 1.214 283 I HN 0.000 nan 8.210 nan 0.000 0.494