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 2za0_1_A DATA FIRST_RESID 4 DATA SEQUENCE PQPASSGLTD ETAFSCCSDP DPSTKDFLLQ QTMLRIKDPK KSLDFYTRVL DATA SEQUENCE GLTLLQKLDF PAMKFSLYFL AYEDKNDIPK DKSEKTAWTF SRKATLELTH DATA SEQUENCE NWGTEDDETQ SYHNGNSDPR GFGHIGIAVP DVYSACKRFE ELGVKFVKKP DATA SEQUENCE DDGKMKGLAF IQDPDGYWIE ILNPNKIATI 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.302 177.300 0.004 0.000 1.155 4 P CA 0.000 63.102 63.100 0.003 0.000 0.800 4 P CB 0.000 31.702 31.700 0.003 0.000 0.726 5 Q N 2.391 122.193 119.800 0.004 0.000 2.320 5 Q HA 0.201 4.541 4.340 -0.001 0.000 0.311 5 Q C -1.774 174.229 176.000 0.004 0.000 1.083 5 Q CA -0.235 55.570 55.803 0.004 0.000 1.001 5 Q CB -0.000 28.740 28.738 0.003 0.000 1.074 5 Q HN 0.164 nan 8.270 nan 0.000 0.379 6 P HA 0.131 nan 4.420 nan 0.000 0.272 6 P C -1.375 175.928 177.300 0.006 0.000 1.223 6 P CA -0.301 62.802 63.100 0.006 0.000 0.784 6 P CB 0.864 32.568 31.700 0.007 0.000 0.923 7 A N 1.965 124.789 122.820 0.006 0.000 2.462 7 A HA 0.255 4.575 4.320 -0.001 0.000 0.243 7 A C 0.725 178.313 177.584 0.007 0.000 1.076 7 A CA -0.035 52.006 52.037 0.006 0.000 0.773 7 A CB -0.306 18.698 19.000 0.007 0.000 1.010 7 A HN 0.514 nan 8.150 nan 0.000 0.493 8 S N 0.827 116.531 115.700 0.007 0.000 2.537 8 S HA 0.231 4.701 4.470 -0.001 0.000 0.286 8 S C 1.062 175.667 174.600 0.009 0.000 1.299 8 S CA 0.165 58.369 58.200 0.007 0.000 1.067 8 S CB 0.004 63.208 63.200 0.006 0.000 0.864 8 S HN 1.473 nan 8.310 nan 0.000 0.494 9 S N 3.169 118.875 115.700 0.010 0.000 2.749 9 S HA 0.553 5.022 4.470 -0.001 0.000 0.246 9 S C 0.988 175.596 174.600 0.014 0.000 1.023 9 S CA -0.003 58.205 58.200 0.013 0.000 1.012 9 S CB -0.356 62.852 63.200 0.014 0.000 0.942 9 S HN 1.703 nan 8.310 nan 0.000 0.531 10 G N 1.769 110.575 108.800 0.011 0.000 2.698 10 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.233 10 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.233 10 G C -0.661 174.245 174.900 0.011 0.000 1.352 10 G CA -0.347 44.759 45.100 0.010 0.000 0.879 10 G HN 0.569 nan 8.290 nan 0.000 0.567 11 L N 1.087 122.316 121.223 0.010 0.000 2.343 11 L HA 0.571 4.911 4.340 -0.001 0.000 0.275 11 L C 1.571 178.457 176.870 0.026 0.000 1.056 11 L CA -0.330 54.518 54.840 0.013 0.000 0.804 11 L CB 1.579 43.639 42.059 0.001 0.000 1.203 11 L HN 1.032 nan 8.230 nan 0.000 0.440 12 T N -3.110 111.464 114.554 0.034 0.000 2.828 12 T HA 0.072 4.422 4.350 -0.001 0.000 0.290 12 T C 0.625 175.371 174.700 0.077 0.000 1.019 12 T CA -0.715 61.414 62.100 0.049 0.000 1.031 12 T CB 1.077 69.973 68.868 0.046 0.000 1.001 12 T HN 0.484 nan 8.240 nan 0.000 0.531 13 D N 0.672 121.137 120.400 0.108 0.000 2.117 13 D HA -0.060 4.579 4.640 -0.001 0.000 0.197 13 D C 2.014 178.471 176.300 0.262 0.000 0.987 13 D CA 1.277 55.401 54.000 0.206 0.000 0.829 13 D CB -0.243 40.675 40.800 0.196 0.000 0.961 13 D HN 0.719 nan 8.370 nan 0.000 0.460 14 E N -0.136 120.156 120.200 0.154 0.000 2.058 14 E HA -0.119 4.230 4.350 -0.001 0.000 0.194 14 E C 2.162 178.838 176.600 0.128 0.000 0.997 14 E CA 1.410 57.891 56.400 0.135 0.000 0.801 14 E CB -0.472 29.272 29.700 0.072 0.000 0.746 14 E HN 0.170 nan 8.360 nan 0.000 0.450 15 T N 0.379 114.984 114.554 0.084 0.000 2.746 15 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 15 T C 1.897 176.619 174.700 0.036 0.000 1.039 15 T CA 1.263 63.395 62.100 0.052 0.000 1.142 15 T CB -0.384 68.503 68.868 0.031 0.000 0.866 15 T HN 0.289 nan 8.240 nan 0.000 0.444 16 A N 0.975 123.809 122.820 0.023 0.000 1.883 16 A HA -0.031 4.288 4.320 -0.001 0.000 0.217 16 A C 1.952 179.437 177.584 -0.165 0.000 1.186 16 A CA 1.436 53.419 52.037 -0.090 0.000 0.624 16 A CB -1.048 17.862 19.000 -0.150 0.000 0.822 16 A HN 0.483 nan 8.150 nan 0.000 0.444 17 F N -0.108 119.847 119.950 0.008 0.000 2.293 17 F HA -0.061 4.466 4.527 -0.001 0.000 0.300 17 F C 2.811 178.614 175.800 0.005 0.000 1.086 17 F CA 1.259 59.263 58.000 0.007 0.000 1.375 17 F CB -0.206 38.798 39.000 0.007 0.000 1.045 17 F HN 0.233 nan 8.300 nan 0.000 0.516 18 S N -1.282 114.501 115.700 0.137 0.000 2.447 18 S HA -0.166 4.303 4.470 -0.001 0.000 0.233 18 S C 1.858 176.482 174.600 0.039 0.000 1.006 18 S CA 1.171 59.420 58.200 0.082 0.000 0.957 18 S CB -0.562 62.675 63.200 0.061 0.000 0.773 18 S HN 0.433 nan 8.310 nan 0.000 0.507 19 C N 1.299 120.604 119.300 0.007 0.000 2.626 19 C HA 0.411 4.871 4.460 -0.001 0.000 0.266 19 C C 0.877 175.854 174.990 -0.022 0.000 1.317 19 C CA -1.155 57.855 59.018 -0.014 0.000 1.716 19 C CB -1.818 25.902 27.740 -0.034 0.000 1.819 19 C HN 0.531 nan 8.230 nan 0.000 0.578 20 C N 1.800 121.093 119.300 -0.013 0.000 2.330 20 C HA 0.546 5.005 4.460 -0.001 0.000 0.344 20 C C 0.671 175.673 174.990 0.020 0.000 1.273 20 C CA -0.101 58.911 59.018 -0.010 0.000 1.879 20 C CB 0.068 27.796 27.740 -0.020 0.000 2.376 20 C HN 0.507 nan 8.230 nan 0.000 0.534 21 S N 1.973 117.678 115.700 0.009 0.000 2.565 21 S HA 0.325 4.795 4.470 -0.001 0.000 0.290 21 S C -0.327 174.279 174.600 0.011 0.000 1.150 21 S CA -0.517 57.690 58.200 0.011 0.000 1.058 21 S CB 0.723 63.923 63.200 0.001 0.000 1.032 21 S HN 0.694 nan 8.310 nan 0.000 0.510 22 D N 2.607 123.014 120.400 0.010 0.000 2.382 22 D HA 0.233 4.873 4.640 -0.001 0.000 0.240 22 D C -2.127 174.163 176.300 -0.015 0.000 1.146 22 D CA -0.831 53.171 54.000 0.004 0.000 0.897 22 D CB 0.093 40.895 40.800 0.003 0.000 1.197 22 D HN 0.214 nan 8.370 nan 0.000 0.432 23 P HA 0.056 nan 4.420 nan 0.000 0.268 23 P C -0.499 176.757 177.300 -0.074 0.000 1.204 23 P CA -0.090 62.974 63.100 -0.059 0.000 0.768 23 P CB 0.430 32.087 31.700 -0.072 0.000 0.842 24 D N 3.484 123.827 120.400 -0.095 0.000 2.424 24 D HA 0.043 4.682 4.640 -0.001 0.000 0.244 24 D C -1.336 174.887 176.300 -0.129 0.000 1.134 24 D CA -1.434 52.511 54.000 -0.093 0.000 0.881 24 D CB 0.531 41.277 40.800 -0.090 0.000 1.191 24 D HN 0.191 nan 8.370 nan 0.000 0.445 25 P HA -0.201 nan 4.420 nan 0.000 0.217 25 P C 1.067 178.289 177.300 -0.130 0.000 1.148 25 P CA 1.201 64.246 63.100 -0.093 0.000 0.834 25 P CB -0.009 31.658 31.700 -0.055 0.000 0.783 26 S N -1.708 113.909 115.700 -0.139 0.000 2.507 26 S HA -0.102 4.368 4.470 -0.001 0.000 0.235 26 S C 1.579 175.952 174.600 -0.377 0.000 0.988 26 S CA 1.536 59.646 58.200 -0.150 0.000 0.944 26 S CB -1.626 61.530 63.200 -0.072 0.000 0.762 26 S HN 0.309 nan 8.310 nan 0.000 0.526 27 T N -0.703 113.488 114.554 -0.605 0.000 3.105 27 T HA 0.281 4.631 4.350 -0.001 0.000 0.253 27 T C 1.345 175.613 174.700 -0.719 0.000 1.047 27 T CA -0.006 61.274 62.100 -1.365 0.000 0.944 27 T CB -0.109 68.056 68.868 -1.171 0.000 1.016 27 T HN 0.681 nan 8.240 nan 0.000 0.544 28 K N 1.242 121.441 120.400 -0.334 0.000 2.211 28 K HA -0.116 4.204 4.320 -0.001 0.000 0.204 28 K C 0.853 177.424 176.600 -0.049 0.000 1.047 28 K CA 1.595 57.793 56.287 -0.147 0.000 0.935 28 K CB -0.142 32.308 32.500 -0.085 0.000 0.728 28 K HN 0.231 nan 8.250 nan 0.000 0.452 29 D N -0.154 120.256 120.400 0.016 0.000 2.395 29 D HA 0.100 4.740 4.640 -0.001 0.000 0.213 29 D C -0.418 176.049 176.300 0.278 0.000 1.110 29 D CA -0.127 53.951 54.000 0.129 0.000 0.835 29 D CB 0.123 40.998 40.800 0.125 0.000 0.965 29 D HN 0.019 nan 8.370 nan 0.000 0.505 30 F N 1.731 121.683 119.950 0.003 0.000 2.518 30 F HA 0.234 4.761 4.527 -0.001 0.000 0.359 30 F C 0.698 176.500 175.800 0.003 0.000 1.118 30 F CA -0.989 57.013 58.000 0.003 0.000 1.287 30 F CB 0.177 39.179 39.000 0.004 0.000 1.132 30 F HN -0.165 nan 8.300 nan 0.000 0.587 31 L N 2.168 123.487 121.223 0.161 0.000 2.434 31 L HA 0.625 4.965 4.340 -0.001 0.000 0.260 31 L C -1.328 175.570 176.870 0.046 0.000 0.983 31 L CA -1.154 53.738 54.840 0.087 0.000 0.820 31 L CB 1.478 43.566 42.059 0.048 0.000 1.361 31 L HN 0.295 nan 8.230 nan 0.000 0.410 32 L N 2.586 123.834 121.223 0.042 0.000 2.363 32 L HA 0.342 4.682 4.340 -0.001 0.000 0.286 32 L C 1.162 178.038 176.870 0.010 0.000 1.106 32 L CA 0.805 55.661 54.840 0.027 0.000 0.859 32 L CB 0.187 42.266 42.059 0.034 0.000 1.223 32 L HN 0.954 nan 8.230 nan 0.000 0.446 33 Q N 3.206 123.009 119.800 0.004 0.000 2.297 33 Q HA 0.051 4.391 4.340 -0.001 0.000 0.203 33 Q C -0.341 175.661 176.000 0.004 0.000 0.931 33 Q CA 0.887 56.686 55.803 -0.007 0.000 0.885 33 Q CB 0.552 29.292 28.738 0.003 0.000 0.991 33 Q HN 0.864 nan 8.270 nan 0.000 0.498 34 Q N -1.488 118.324 119.800 0.020 0.000 2.482 34 Q HA 0.548 4.888 4.340 -0.001 0.000 0.286 34 Q C -1.447 174.536 176.000 -0.027 0.000 1.007 34 Q CA -0.791 55.023 55.803 0.019 0.000 0.801 34 Q CB 1.552 30.354 28.738 0.106 0.000 1.455 34 Q HN -0.220 nan 8.270 nan 0.000 0.398 35 T N 2.348 116.854 114.554 -0.080 0.000 2.841 35 T HA 0.471 4.821 4.350 -0.001 0.000 0.285 35 T C -0.980 173.581 174.700 -0.231 0.000 0.991 35 T CA -0.627 61.394 62.100 -0.131 0.000 0.966 35 T CB 1.201 70.008 68.868 -0.101 0.000 0.962 35 T HN 0.545 nan 8.240 nan 0.000 0.438 36 M N 5.129 124.566 119.600 -0.272 0.000 2.238 36 M HA 0.579 5.058 4.480 -0.001 0.000 0.350 36 M C -1.864 174.162 176.300 -0.455 0.000 1.138 36 M CA -0.837 54.261 55.300 -0.336 0.000 1.040 36 M CB 0.437 32.877 32.600 -0.267 0.000 1.639 36 M HN 0.583 nan 8.290 nan 0.000 0.451 37 L N 4.712 125.640 121.223 -0.492 0.000 2.408 37 L HA 0.577 4.916 4.340 -0.001 0.000 0.268 37 L C -0.232 176.386 176.870 -0.420 0.000 0.986 37 L CA -0.859 53.604 54.840 -0.627 0.000 0.820 37 L CB 2.390 43.887 42.059 -0.936 0.000 1.303 37 L HN 0.674 nan 8.230 nan 0.000 0.411 38 R N 3.189 123.432 120.500 -0.429 0.000 2.357 38 R HA 0.611 4.951 4.340 -0.001 0.000 0.296 38 R C -0.673 175.403 176.300 -0.374 0.000 1.052 38 R CA -0.418 55.348 56.100 -0.557 0.000 0.988 38 R CB 1.093 30.693 30.300 -1.168 0.000 1.025 38 R HN 0.552 nan 8.270 nan 0.000 0.469 39 I N -1.144 119.407 120.570 -0.031 0.000 2.509 39 I HA 0.336 4.505 4.170 -0.001 0.000 0.293 39 I C 0.786 177.188 176.117 0.476 0.000 1.020 39 I CA -0.934 60.519 61.300 0.254 0.000 1.088 39 I CB 2.288 40.388 38.000 0.167 0.000 1.267 39 I HN 0.554 nan 8.210 nan 0.000 0.430 40 K N 2.330 123.007 120.400 0.462 0.000 2.103 40 K HA -0.062 4.258 4.320 -0.001 0.000 0.204 40 K C -0.056 176.657 176.600 0.188 0.000 1.052 40 K CA 1.373 57.848 56.287 0.314 0.000 0.945 40 K CB 0.254 32.825 32.500 0.118 0.000 0.722 40 K HN 0.827 nan 8.250 nan 0.000 0.443 41 D N -0.736 119.704 120.400 0.067 0.000 2.386 41 D HA 0.201 4.840 4.640 -0.001 0.000 0.247 41 D C -2.332 173.876 176.300 -0.153 0.000 1.336 41 D CA -2.224 51.739 54.000 -0.063 0.000 0.976 41 D CB 1.946 42.731 40.800 -0.024 0.000 1.257 41 D HN -0.160 nan 8.370 nan 0.000 0.570 42 P HA -0.104 nan 4.420 nan 0.000 0.219 42 P C 1.065 178.201 177.300 -0.274 0.000 1.146 42 P CA 1.083 63.932 63.100 -0.417 0.000 0.808 42 P CB 0.460 31.738 31.700 -0.703 0.000 0.779 43 K N 0.073 120.362 120.400 -0.185 0.000 2.057 43 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 43 K C 1.975 178.541 176.600 -0.057 0.000 1.049 43 K CA 1.450 57.676 56.287 -0.103 0.000 0.931 43 K CB -0.253 32.207 32.500 -0.066 0.000 0.714 43 K HN 0.193 nan 8.250 nan 0.000 0.440 44 K N 0.374 120.747 120.400 -0.046 0.000 2.062 44 K HA -0.017 4.303 4.320 -0.001 0.000 0.205 44 K C 2.347 178.964 176.600 0.028 0.000 1.051 44 K CA 1.246 57.527 56.287 -0.010 0.000 0.941 44 K CB -0.004 32.482 32.500 -0.023 0.000 0.719 44 K HN -0.021 nan 8.250 nan 0.000 0.440 45 S N 1.650 117.363 115.700 0.023 0.000 2.368 45 S HA -0.053 4.416 4.470 -0.001 0.000 0.224 45 S C 1.984 176.714 174.600 0.216 0.000 1.029 45 S CA 0.970 59.258 58.200 0.147 0.000 0.988 45 S CB -0.208 63.075 63.200 0.139 0.000 0.838 45 S HN 0.169 nan 8.310 nan 0.000 0.462 46 L N 1.179 122.428 121.223 0.043 0.000 2.046 46 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 46 L C 2.417 179.331 176.870 0.073 0.000 1.077 46 L CA 1.541 56.403 54.840 0.038 0.000 0.747 46 L CB -0.570 41.443 42.059 -0.076 0.000 0.896 46 L HN 0.297 nan 8.230 nan 0.000 0.432 47 D N -0.186 120.246 120.400 0.053 0.000 2.097 47 D HA -0.273 4.366 4.640 -0.001 0.000 0.195 47 D C 2.038 178.370 176.300 0.053 0.000 0.989 47 D CA 1.202 55.230 54.000 0.046 0.000 0.827 47 D CB -0.065 40.759 40.800 0.039 0.000 0.966 47 D HN 0.206 nan 8.370 nan 0.000 0.456 48 F N -0.294 119.602 119.950 -0.091 0.000 2.075 48 F HA -0.176 4.351 4.527 -0.001 0.000 0.297 48 F C 1.758 177.408 175.800 -0.251 0.000 1.113 48 F CA 1.454 59.329 58.000 -0.208 0.000 1.218 48 F CB -0.571 38.229 39.000 -0.333 0.000 0.984 48 F HN 0.001 nan 8.300 nan 0.000 0.472 49 Y N 0.572 120.898 120.300 0.044 0.000 2.293 49 Y HA -0.168 4.382 4.550 -0.001 0.000 0.291 49 Y C 2.822 178.633 175.900 -0.149 0.000 1.137 49 Y CA 1.801 59.843 58.100 -0.096 0.000 1.202 49 Y CB -1.089 37.379 38.460 0.013 0.000 0.990 49 Y HN 0.264 nan 8.280 nan 0.000 0.537 50 T N -2.338 112.236 114.554 0.034 0.000 2.866 50 T HA -0.041 4.309 4.350 -0.001 0.000 0.250 50 T C 1.999 176.687 174.700 -0.020 0.000 1.033 50 T CA 0.830 62.937 62.100 0.011 0.000 1.145 50 T CB -0.272 68.616 68.868 0.034 0.000 0.866 50 T HN 0.184 nan 8.240 nan 0.000 0.434 51 R N 0.469 120.944 120.500 -0.042 0.000 2.075 51 R HA 0.081 4.420 4.340 -0.001 0.000 0.226 51 R C 2.307 178.564 176.300 -0.072 0.000 1.114 51 R CA 1.093 57.170 56.100 -0.037 0.000 0.972 51 R CB -0.329 29.959 30.300 -0.020 0.000 0.869 51 R HN 0.330 nan 8.270 nan 0.000 0.437 52 V N 0.740 120.529 119.914 -0.207 0.000 2.379 52 V HA -0.109 4.011 4.120 -0.001 0.000 0.243 52 V C 2.089 178.076 176.094 -0.179 0.000 1.035 52 V CA 1.292 63.440 62.300 -0.254 0.000 1.035 52 V CB -0.156 31.287 31.823 -0.632 0.000 0.673 52 V HN 0.308 nan 8.190 nan 0.000 0.457 53 L N 0.115 121.140 121.223 -0.331 0.000 2.529 53 L HA 0.327 4.666 4.340 -0.001 0.000 0.223 53 L C 1.710 178.663 176.870 0.139 0.000 1.113 53 L CA 0.895 55.684 54.840 -0.085 0.000 0.861 53 L CB -0.220 41.733 42.059 -0.177 0.000 1.012 53 L HN 0.589 nan 8.230 nan 0.000 0.461 54 G N 0.561 109.403 108.800 0.071 0.000 2.136 54 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.242 54 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.242 54 G C -0.007 174.962 174.900 0.116 0.000 0.989 54 G CA -0.124 45.071 45.100 0.158 0.000 0.682 54 G HN 0.127 nan 8.290 nan 0.000 0.522 55 L N 0.321 121.466 121.223 -0.130 0.000 2.479 55 L HA 0.718 5.057 4.340 -0.001 0.000 0.249 55 L C 1.012 177.837 176.870 -0.075 0.000 1.178 55 L CA 0.179 54.818 54.840 -0.337 0.000 0.811 55 L CB 0.929 42.731 42.059 -0.429 0.000 1.187 55 L HN 0.105 nan 8.230 nan 0.000 0.480 56 T N 1.334 115.862 114.554 -0.044 0.000 2.841 56 T HA 0.445 4.795 4.350 -0.001 0.000 0.283 56 T C -0.861 173.875 174.700 0.060 0.000 1.000 56 T CA -0.482 61.643 62.100 0.041 0.000 0.977 56 T CB 1.362 70.284 68.868 0.090 0.000 0.979 56 T HN 0.326 nan 8.240 nan 0.000 0.446 57 L N 4.794 126.069 121.223 0.086 0.000 2.369 57 L HA 0.328 4.668 4.340 -0.001 0.000 0.279 57 L C 0.702 177.664 176.870 0.152 0.000 1.108 57 L CA 0.226 55.140 54.840 0.124 0.000 0.852 57 L CB -0.267 41.877 42.059 0.141 0.000 1.169 57 L HN 0.720 nan 8.230 nan 0.000 0.452 58 L N 3.162 124.496 121.223 0.185 0.000 2.127 58 L HA 0.192 4.532 4.340 -0.001 0.000 0.203 58 L C 0.737 177.728 176.870 0.203 0.000 1.080 58 L CA 0.485 55.469 54.840 0.240 0.000 0.768 58 L CB -0.173 42.038 42.059 0.252 0.000 0.924 58 L HN 0.749 nan 8.230 nan 0.000 0.444 59 Q N -0.157 119.765 119.800 0.204 0.000 2.438 59 Q HA 0.242 4.581 4.340 -0.001 0.000 0.272 59 Q C -1.482 174.632 176.000 0.190 0.000 0.994 59 Q CA -0.629 55.278 55.803 0.173 0.000 0.887 59 Q CB 2.279 31.097 28.738 0.134 0.000 1.432 59 Q HN -0.038 nan 8.270 nan 0.000 0.392 60 K N 3.826 124.288 120.400 0.104 0.000 2.307 60 K HA 0.533 4.852 4.320 -0.001 0.000 0.263 60 K C -1.677 174.905 176.600 -0.031 0.000 0.973 60 K CA -0.492 55.771 56.287 -0.040 0.000 0.846 60 K CB 0.781 33.269 32.500 -0.020 0.000 1.100 60 K HN 0.475 nan 8.250 nan 0.000 0.438 61 L N 4.093 125.300 121.223 -0.025 0.000 2.325 61 L HA 0.374 4.713 4.340 -0.001 0.000 0.281 61 L C -0.736 176.058 176.870 -0.126 0.000 1.004 61 L CA -0.503 54.311 54.840 -0.042 0.000 0.823 61 L CB 1.812 43.973 42.059 0.170 0.000 1.236 61 L HN 0.613 nan 8.230 nan 0.000 0.415 62 D N 2.971 123.205 120.400 -0.277 0.000 2.192 62 D HA 0.397 5.037 4.640 -0.001 0.000 0.246 62 D C -0.865 175.108 176.300 -0.545 0.000 1.042 62 D CA -0.053 53.851 54.000 -0.160 0.000 0.847 62 D CB 1.922 42.756 40.800 0.057 0.000 1.186 62 D HN 0.171 nan 8.370 nan 0.000 0.461 63 F N 2.399 122.089 119.950 -0.434 0.000 2.453 63 F HA 0.224 4.751 4.527 -0.000 0.000 0.358 63 F C -1.326 174.119 175.800 -0.590 0.000 1.129 63 F CA -1.749 55.892 58.000 -0.597 0.000 1.200 63 F CB 1.532 39.844 39.000 -1.146 0.000 1.431 63 F HN 0.132 nan 8.300 nan 0.000 0.503 64 P HA -0.260 nan 4.420 nan 0.000 0.216 64 P C 1.516 178.715 177.300 -0.168 0.000 1.150 64 P CA 1.717 64.747 63.100 -0.115 0.000 0.843 64 P CB 0.317 32.095 31.700 0.130 0.000 0.787 65 A N -0.604 122.152 122.820 -0.106 0.000 2.019 65 A HA -0.065 4.255 4.320 -0.001 0.000 0.219 65 A C 2.168 179.696 177.584 -0.093 0.000 1.164 65 A CA 1.574 53.572 52.037 -0.064 0.000 0.644 65 A CB -1.124 17.863 19.000 -0.021 0.000 0.805 65 A HN 0.188 nan 8.150 nan 0.000 0.449 66 M N -1.336 118.168 119.600 -0.160 0.000 2.333 66 M HA 0.137 4.617 4.480 -0.001 0.000 0.257 66 M C -0.304 175.872 176.300 -0.207 0.000 1.078 66 M CA -0.036 55.209 55.300 -0.091 0.000 1.005 66 M CB 0.622 33.285 32.600 0.105 0.000 1.444 66 M HN 0.077 nan 8.290 nan 0.000 0.496 67 K N 1.133 121.167 120.400 -0.610 0.000 3.096 67 K HA -0.187 4.132 4.320 -0.001 0.000 0.266 67 K C -0.943 174.870 176.600 -1.312 0.000 1.043 67 K CA 0.888 56.492 56.287 -1.138 0.000 0.758 67 K CB -2.679 29.593 32.500 -0.379 0.000 1.260 67 K HN 0.592 nan 8.250 nan 0.000 0.481 68 F N -3.091 116.097 119.950 -1.270 0.000 2.662 68 F HA 0.755 5.282 4.527 -0.000 0.000 0.312 68 F C -0.449 175.270 175.800 -0.135 0.000 1.113 68 F CA -1.033 56.550 58.000 -0.695 0.000 0.951 68 F CB 1.629 40.445 39.000 -0.307 0.000 1.344 68 F HN -0.168 nan 8.300 nan 0.000 0.462 69 S N 1.327 117.289 115.700 0.436 0.000 2.570 69 S HA 0.788 5.258 4.470 -0.001 0.000 0.286 69 S C -1.246 173.593 174.600 0.398 0.000 1.099 69 S CA -0.812 57.627 58.200 0.399 0.000 0.913 69 S CB 1.913 65.347 63.200 0.390 0.000 1.085 69 S HN 0.654 nan 8.310 nan 0.000 0.480 70 L N 2.178 123.537 121.223 0.226 0.000 2.346 70 L HA 0.576 4.916 4.340 -0.001 0.000 0.276 70 L C -1.637 175.137 176.870 -0.160 0.000 1.006 70 L CA -0.721 54.201 54.840 0.136 0.000 0.817 70 L CB 1.155 43.413 42.059 0.332 0.000 1.272 70 L HN 0.658 nan 8.230 nan 0.000 0.421 71 Y N 2.038 122.331 120.300 -0.012 0.000 2.326 71 Y HA 0.428 4.978 4.550 -0.001 0.000 0.331 71 Y C -0.565 175.209 175.900 -0.209 0.000 0.962 71 Y CA -0.400 57.699 58.100 -0.002 0.000 1.167 71 Y CB 1.408 39.873 38.460 0.009 0.000 1.148 71 Y HN 0.289 nan 8.280 nan 0.000 0.463 72 F N 4.559 124.545 119.950 0.061 0.000 2.391 72 F HA 0.521 5.047 4.527 -0.001 0.000 0.359 72 F C -0.503 175.271 175.800 -0.043 0.000 1.122 72 F CA -0.542 57.424 58.000 -0.057 0.000 1.120 72 F CB 0.674 39.570 39.000 -0.173 0.000 1.142 72 F HN 0.248 nan 8.300 nan 0.000 0.483 73 L N 3.505 124.726 121.223 -0.002 0.000 2.342 73 L HA 0.929 5.268 4.340 -0.001 0.000 0.271 73 L C -0.337 176.477 176.870 -0.093 0.000 1.008 73 L CA -0.415 54.393 54.840 -0.053 0.000 0.818 73 L CB 1.938 43.904 42.059 -0.156 0.000 1.296 73 L HN 0.732 nan 8.230 nan 0.000 0.427 74 A N 1.070 123.828 122.820 -0.102 0.000 2.601 74 A HA 0.609 4.929 4.320 -0.001 0.000 0.291 74 A C -1.992 175.522 177.584 -0.117 0.000 1.075 74 A CA -0.542 51.429 52.037 -0.110 0.000 0.671 74 A CB 0.625 19.598 19.000 -0.046 0.000 1.277 74 A HN 0.418 nan 8.150 nan 0.000 0.417 75 Y N 1.755 122.081 120.300 0.042 0.000 2.627 75 Y HA 0.462 5.011 4.550 -0.001 0.000 0.347 75 Y C 0.454 176.393 175.900 0.065 0.000 1.099 75 Y CA 0.471 58.605 58.100 0.056 0.000 1.408 75 Y CB 0.382 38.870 38.460 0.047 0.000 1.247 75 Y HN 0.510 nan 8.280 nan 0.000 0.506 76 E N 0.719 121.050 120.200 0.219 0.000 2.408 76 E HA 0.134 4.483 4.350 -0.001 0.000 0.275 76 E C -1.523 175.205 176.600 0.214 0.000 0.935 76 E CA -0.951 55.587 56.400 0.230 0.000 0.775 76 E CB 2.238 32.120 29.700 0.304 0.000 1.277 76 E HN 0.327 nan 8.360 nan 0.000 0.455 77 D N 1.731 122.252 120.400 0.203 0.000 2.317 77 D HA 0.014 4.653 4.640 -0.001 0.000 0.252 77 D C 0.929 177.297 176.300 0.113 0.000 1.174 77 D CA 0.028 54.109 54.000 0.135 0.000 0.866 77 D CB 0.958 41.821 40.800 0.105 0.000 1.127 77 D HN 0.376 nan 8.370 nan 0.000 0.467 78 K N 3.836 124.284 120.400 0.079 0.000 2.218 78 K HA -0.197 4.123 4.320 -0.001 0.000 0.205 78 K C 0.697 177.278 176.600 -0.031 0.000 1.046 78 K CA 0.994 57.303 56.287 0.037 0.000 0.933 78 K CB 0.130 32.653 32.500 0.038 0.000 0.728 78 K HN 0.367 nan 8.250 nan 0.000 0.454 79 N N 1.338 120.024 118.700 -0.023 0.000 2.512 79 N HA -0.089 4.651 4.740 -0.001 0.000 0.183 79 N C 0.443 175.879 175.510 -0.122 0.000 1.073 79 N CA 0.824 53.838 53.050 -0.059 0.000 0.911 79 N CB 0.053 38.524 38.487 -0.027 0.000 0.964 79 N HN 0.276 nan 8.380 nan 0.000 0.447 80 D N 0.387 120.701 120.400 -0.144 0.000 2.349 80 D HA 0.128 4.767 4.640 -0.001 0.000 0.215 80 D C 0.503 176.313 176.300 -0.816 0.000 1.016 80 D CA 0.039 53.875 54.000 -0.272 0.000 0.870 80 D CB 0.543 41.347 40.800 0.007 0.000 0.917 80 D HN 0.266 nan 8.370 nan 0.000 0.524 81 I N 2.622 122.746 120.570 -0.743 0.000 2.436 81 I HA 0.107 4.277 4.170 -0.001 0.000 0.289 81 I C -2.031 173.739 176.117 -0.578 0.000 1.083 81 I CA -1.655 59.077 61.300 -0.948 0.000 1.372 81 I CB 0.519 38.281 38.000 -0.396 0.000 1.408 81 I HN -0.338 nan 8.210 nan 0.000 0.516 82 P HA 0.070 nan 4.420 nan 0.000 0.269 82 P C 0.139 177.338 177.300 -0.168 0.000 1.209 82 P CA -0.282 62.642 63.100 -0.293 0.000 0.776 82 P CB 0.898 32.469 31.700 -0.215 0.000 0.876 83 K N 1.210 121.541 120.400 -0.114 0.000 2.076 83 K HA -0.036 4.284 4.320 -0.001 0.000 0.204 83 K C 0.294 176.869 176.600 -0.042 0.000 1.051 83 K CA 0.820 57.065 56.287 -0.070 0.000 0.949 83 K CB -0.642 31.824 32.500 -0.057 0.000 0.726 83 K HN 0.537 nan 8.250 nan 0.000 0.443 84 D N 0.142 120.519 120.400 -0.038 0.000 2.425 84 D HA -0.041 4.598 4.640 -0.001 0.000 0.247 84 D C 0.918 177.213 176.300 -0.008 0.000 1.147 84 D CA 0.302 54.290 54.000 -0.021 0.000 0.879 84 D CB 0.914 41.703 40.800 -0.018 0.000 1.179 84 D HN 0.025 nan 8.370 nan 0.000 0.456 85 K N 2.204 122.602 120.400 -0.004 0.000 2.074 85 K HA -0.231 4.088 4.320 -0.001 0.000 0.209 85 K C 1.757 178.367 176.600 0.018 0.000 1.048 85 K CA 1.510 57.800 56.287 0.006 0.000 0.926 85 K CB -0.121 32.375 32.500 -0.006 0.000 0.713 85 K HN 0.390 nan 8.250 nan 0.000 0.444 86 S N 0.172 115.878 115.700 0.010 0.000 2.368 86 S HA -0.134 4.336 4.470 -0.001 0.000 0.224 86 S C 1.822 176.444 174.600 0.037 0.000 1.029 86 S CA 1.299 59.509 58.200 0.016 0.000 0.988 86 S CB -0.151 63.052 63.200 0.005 0.000 0.838 86 S HN 0.400 nan 8.310 nan 0.000 0.462 87 E N 0.561 120.779 120.200 0.030 0.000 2.072 87 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 87 E C 2.151 178.801 176.600 0.083 0.000 0.985 87 E CA 0.880 57.306 56.400 0.043 0.000 0.801 87 E CB -0.092 29.610 29.700 0.003 0.000 0.750 87 E HN 0.442 nan 8.360 nan 0.000 0.452 88 K N -0.011 120.425 120.400 0.061 0.000 2.057 88 K HA -0.146 4.174 4.320 -0.001 0.000 0.207 88 K C 2.002 178.720 176.600 0.198 0.000 1.049 88 K CA 1.821 58.171 56.287 0.106 0.000 0.931 88 K CB -0.068 32.467 32.500 0.059 0.000 0.714 88 K HN 0.059 nan 8.250 nan 0.000 0.440 89 T N 0.763 115.408 114.554 0.153 0.000 2.684 89 T HA -0.144 4.206 4.350 -0.001 0.000 0.267 89 T C 1.887 176.737 174.700 0.250 0.000 1.036 89 T CA 1.484 63.706 62.100 0.202 0.000 1.148 89 T CB -0.322 68.618 68.868 0.119 0.000 0.863 89 T HN 0.423 nan 8.240 nan 0.000 0.436 90 A N -0.118 122.807 122.820 0.174 0.000 2.015 90 A HA -0.042 4.277 4.320 -0.001 0.000 0.219 90 A C 2.008 179.709 177.584 0.194 0.000 1.163 90 A CA 1.186 53.315 52.037 0.154 0.000 0.646 90 A CB -0.882 18.181 19.000 0.106 0.000 0.806 90 A HN 0.721 nan 8.150 nan 0.000 0.448 91 W N 0.764 122.081 121.300 0.029 0.000 2.444 91 W HA -0.074 4.586 4.660 0.000 0.000 0.308 91 W C 2.217 178.718 176.519 -0.030 0.000 1.183 91 W CA 2.090 59.438 57.345 0.005 0.000 1.340 91 W CB -0.503 28.957 29.460 -0.001 0.000 1.138 91 W HN 0.220 nan 8.180 nan 0.000 0.510 92 T N 1.080 115.709 114.554 0.125 0.000 2.635 92 T HA -0.283 4.067 4.350 -0.001 0.000 0.267 92 T C 1.394 175.774 174.700 -0.533 0.000 1.040 92 T CA 2.071 64.010 62.100 -0.267 0.000 1.156 92 T CB -0.788 67.908 68.868 -0.287 0.000 0.863 92 T HN 0.061 nan 8.240 nan 0.000 0.430 93 F N 1.521 121.290 119.950 -0.300 0.000 2.802 93 F HA 0.075 4.602 4.527 -0.001 0.000 0.300 93 F C 2.197 177.872 175.800 -0.207 0.000 1.168 93 F CA 0.310 58.141 58.000 -0.282 0.000 1.433 93 F CB -0.200 38.662 39.000 -0.230 0.000 1.115 93 F HN 0.168 nan 8.300 nan 0.000 0.582 94 S N -1.750 113.877 115.700 -0.123 0.000 2.578 94 S HA 0.261 4.730 4.470 -0.001 0.000 0.231 94 S C 0.550 175.006 174.600 -0.241 0.000 0.994 94 S CA -0.587 57.537 58.200 -0.126 0.000 0.956 94 S CB 0.101 63.258 63.200 -0.073 0.000 0.870 94 S HN -0.104 nan 8.310 nan 0.000 0.494 95 R N 2.553 122.824 120.500 -0.381 0.000 2.441 95 R HA 0.459 4.799 4.340 -0.001 0.000 0.284 95 R C 0.009 176.182 176.300 -0.211 0.000 1.070 95 R CA -0.167 55.692 56.100 -0.401 0.000 1.047 95 R CB 0.356 30.316 30.300 -0.568 0.000 1.016 95 R HN 0.361 nan 8.270 nan 0.000 0.477 96 K N 0.789 121.106 120.400 -0.138 0.000 2.154 96 K HA 0.338 4.657 4.320 -0.001 0.000 0.264 96 K C 0.121 176.694 176.600 -0.046 0.000 1.008 96 K CA 0.284 56.532 56.287 -0.064 0.000 0.937 96 K CB 0.850 33.334 32.500 -0.028 0.000 1.002 96 K HN 0.690 nan 8.250 nan 0.000 0.469 97 A N 0.852 123.664 122.820 -0.014 0.000 2.739 97 A HA -0.157 4.162 4.320 -0.001 0.000 0.296 97 A C 0.310 177.892 177.584 -0.003 0.000 1.488 97 A CA 1.225 53.269 52.037 0.011 0.000 0.746 97 A CB -2.582 16.447 19.000 0.048 0.000 1.047 97 A HN 0.779 nan 8.150 nan 0.000 0.477 98 T N -2.518 112.022 114.554 -0.024 0.000 2.912 98 T HA 0.743 5.093 4.350 -0.001 0.000 0.280 98 T C -0.220 174.447 174.700 -0.056 0.000 0.989 98 T CA -0.630 61.455 62.100 -0.026 0.000 0.995 98 T CB 1.593 70.479 68.868 0.030 0.000 1.077 98 T HN 1.202 nan 8.240 nan 0.000 0.531 99 L N 1.289 122.437 121.223 -0.125 0.000 2.333 99 L HA 0.489 4.828 4.340 -0.001 0.000 0.280 99 L C -0.188 176.464 176.870 -0.363 0.000 1.004 99 L CA -0.445 54.248 54.840 -0.245 0.000 0.820 99 L CB 1.514 43.368 42.059 -0.341 0.000 1.247 99 L HN 0.922 nan 8.230 nan 0.000 0.416 100 E N 5.661 125.585 120.200 -0.460 0.000 2.081 100 E HA 0.360 4.709 4.350 -0.001 0.000 0.276 100 E C -1.514 174.792 176.600 -0.490 0.000 0.950 100 E CA -0.499 55.435 56.400 -0.776 0.000 0.776 100 E CB 0.720 29.977 29.700 -0.738 0.000 1.094 100 E HN 0.582 nan 8.360 nan 0.000 0.402 101 L N 4.352 125.352 121.223 -0.373 0.000 2.265 101 L HA 0.327 4.666 4.340 -0.001 0.000 0.289 101 L C -0.019 176.843 176.870 -0.013 0.000 1.033 101 L CA -0.610 54.125 54.840 -0.174 0.000 0.814 101 L CB 1.582 43.587 42.059 -0.089 0.000 1.203 101 L HN 0.478 nan 8.230 nan 0.000 0.423 102 T N 1.866 116.392 114.554 -0.047 0.000 2.767 102 T HA 0.189 4.539 4.350 -0.001 0.000 0.288 102 T C -0.390 174.443 174.700 0.221 0.000 0.963 102 T CA -0.178 61.949 62.100 0.047 0.000 1.019 102 T CB 0.329 69.108 68.868 -0.148 0.000 0.923 102 T HN 0.426 nan 8.240 nan 0.000 0.468 103 H N 4.537 123.787 119.070 0.299 0.000 2.595 103 H HA 0.270 4.825 4.556 -0.001 0.000 0.313 103 H C -0.651 174.930 175.328 0.421 0.000 1.023 103 H CA -0.951 55.329 56.048 0.387 0.000 1.218 103 H CB 0.472 30.563 29.762 0.550 0.000 1.403 103 H HN 0.422 nan 8.280 nan 0.000 0.477 104 N N 5.548 124.355 118.700 0.178 0.000 2.408 104 N HA -0.035 4.705 4.740 -0.001 0.000 0.257 104 N C -0.275 175.210 175.510 -0.042 0.000 1.064 104 N CA -0.276 52.811 53.050 0.061 0.000 0.952 104 N CB 0.533 39.094 38.487 0.124 0.000 1.093 104 N HN 0.463 nan 8.380 nan 0.000 0.490 105 W N 1.223 122.341 121.300 -0.304 0.000 2.391 105 W HA 0.125 4.784 4.660 -0.001 0.000 0.339 105 W C 1.512 177.987 176.519 -0.074 0.000 1.252 105 W CA 0.221 57.392 57.345 -0.290 0.000 1.304 105 W CB -0.723 28.679 29.460 -0.097 0.000 1.179 105 W HN 0.819 nan 8.180 nan 0.000 0.567 106 G N 0.551 109.486 108.800 0.224 0.000 2.258 106 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.233 106 G HA3 -0.416 3.544 3.960 -0.001 0.000 0.233 106 G C 1.182 176.175 174.900 0.156 0.000 1.006 106 G CA 0.973 46.177 45.100 0.173 0.000 0.620 106 G HN 0.703 nan 8.290 nan 0.000 0.511 107 T N 0.628 115.295 114.554 0.187 0.000 2.803 107 T HA -0.104 4.246 4.350 -0.001 0.000 0.269 107 T C 2.032 176.802 174.700 0.117 0.000 1.052 107 T CA 2.007 64.184 62.100 0.127 0.000 1.136 107 T CB -0.405 68.550 68.868 0.145 0.000 0.864 107 T HN 0.771 nan 8.240 nan 0.000 0.467 108 E N 1.814 122.125 120.200 0.185 0.000 2.338 108 E HA -0.160 4.190 4.350 -0.001 0.000 0.197 108 E C 0.699 177.336 176.600 0.062 0.000 1.007 108 E CA 1.152 57.615 56.400 0.105 0.000 0.849 108 E CB -0.331 29.426 29.700 0.094 0.000 0.774 108 E HN 0.551 nan 8.360 nan 0.000 0.506 109 D N 0.920 121.361 120.400 0.068 0.000 2.395 109 D HA 0.035 4.675 4.640 -0.001 0.000 0.213 109 D C -0.425 175.891 176.300 0.028 0.000 1.110 109 D CA 0.033 54.058 54.000 0.041 0.000 0.835 109 D CB 0.192 41.019 40.800 0.045 0.000 0.965 109 D HN 0.085 nan 8.370 nan 0.000 0.505 110 D N 1.339 121.753 120.400 0.023 0.000 2.467 110 D HA 0.062 4.702 4.640 -0.001 0.000 0.220 110 D C 1.013 177.305 176.300 -0.012 0.000 1.103 110 D CA -0.189 53.814 54.000 0.005 0.000 0.886 110 D CB 0.799 41.599 40.800 0.000 0.000 1.025 110 D HN -0.086 nan 8.370 nan 0.000 0.514 111 E N 1.224 121.418 120.200 -0.010 0.000 2.333 111 E HA -0.134 4.216 4.350 -0.001 0.000 0.198 111 E C 1.303 177.888 176.600 -0.026 0.000 1.007 111 E CA 1.051 57.441 56.400 -0.016 0.000 0.845 111 E CB 0.150 29.844 29.700 -0.010 0.000 0.766 111 E HN 0.563 nan 8.360 nan 0.000 0.507 112 T N -2.012 112.524 114.554 -0.030 0.000 3.086 112 T HA -0.005 4.344 4.350 -0.001 0.000 0.250 112 T C 0.794 175.459 174.700 -0.059 0.000 1.074 112 T CA -0.280 61.798 62.100 -0.036 0.000 0.988 112 T CB 0.482 69.332 68.868 -0.029 0.000 0.988 112 T HN -0.131 nan 8.240 nan 0.000 0.530 113 Q N 2.245 121.998 119.800 -0.078 0.000 2.230 113 Q HA 0.546 4.886 4.340 -0.001 0.000 0.253 113 Q C -1.021 174.870 176.000 -0.183 0.000 0.919 113 Q CA -0.204 55.516 55.803 -0.138 0.000 0.908 113 Q CB 1.819 30.466 28.738 -0.152 0.000 1.245 113 Q HN 0.560 nan 8.270 nan 0.000 0.437 114 S N 2.384 117.930 115.700 -0.256 0.000 2.543 114 S HA 0.505 4.974 4.470 -0.001 0.000 0.274 114 S C -1.408 173.016 174.600 -0.293 0.000 1.149 114 S CA -0.764 57.283 58.200 -0.255 0.000 0.866 114 S CB 0.431 63.563 63.200 -0.114 0.000 1.111 114 S HN 0.425 nan 8.310 nan 0.000 0.457 115 Y N 1.469 121.750 120.300 -0.031 0.000 2.374 115 Y HA 0.513 5.063 4.550 -0.001 0.000 0.322 115 Y C 1.025 176.899 175.900 -0.043 0.000 1.275 115 Y CA -0.481 57.606 58.100 -0.021 0.000 1.307 115 Y CB 0.635 39.084 38.460 -0.019 0.000 1.282 115 Y HN 0.843 nan 8.280 nan 0.000 0.509 116 H N 2.336 121.465 119.070 0.099 0.000 2.459 116 H HA 0.143 4.699 4.556 -0.001 0.000 0.332 116 H C -0.009 175.312 175.328 -0.011 0.000 1.094 116 H CA -0.600 55.450 56.048 0.003 0.000 1.224 116 H CB 1.251 31.029 29.762 0.027 0.000 1.449 116 H HN 0.827 nan 8.280 nan 0.000 0.484 117 N N 3.178 121.560 118.700 -0.531 0.000 2.398 117 N HA 0.034 4.773 4.740 -0.001 0.000 0.188 117 N C 1.255 176.628 175.510 -0.228 0.000 1.122 117 N CA 0.616 53.481 53.050 -0.309 0.000 0.866 117 N CB 0.207 38.466 38.487 -0.380 0.000 0.970 117 N HN 0.900 nan 8.380 nan 0.000 0.462 118 G N 0.292 108.783 108.800 -0.515 0.000 2.184 118 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.264 118 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.264 118 G C 0.640 175.365 174.900 -0.293 0.000 0.975 118 G CA 0.368 45.369 45.100 -0.165 0.000 0.642 118 G HN 0.494 nan 8.290 nan 0.000 0.536 119 N N 0.331 118.699 118.700 -0.552 0.000 2.236 119 N HA 0.192 4.931 4.740 -0.001 0.000 0.196 119 N C 0.742 176.072 175.510 -0.301 0.000 1.114 119 N CA 0.959 53.661 53.050 -0.581 0.000 0.859 119 N CB 0.735 38.432 38.487 -1.317 0.000 0.982 119 N HN 0.786 nan 8.380 nan 0.000 0.493 120 S N -0.598 115.009 115.700 -0.155 0.000 2.632 120 S HA 0.242 4.712 4.470 -0.001 0.000 0.289 120 S C -0.735 173.965 174.600 0.168 0.000 1.115 120 S CA -0.894 57.322 58.200 0.027 0.000 0.889 120 S CB 2.507 65.745 63.200 0.062 0.000 1.116 120 S HN -0.068 nan 8.310 nan 0.000 0.486 121 D N 2.730 123.186 120.400 0.093 0.000 2.581 121 D HA 0.161 4.801 4.640 -0.001 0.000 0.238 121 D C -1.977 174.318 176.300 -0.009 0.000 1.145 121 D CA -0.402 53.626 54.000 0.047 0.000 0.866 121 D CB 0.365 41.173 40.800 0.014 0.000 1.151 121 D HN 0.406 nan 8.370 nan 0.000 0.500 122 P HA 0.269 nan 4.420 nan 0.000 0.293 122 P C -0.383 176.988 177.300 0.119 0.000 1.313 122 P CA -0.504 62.593 63.100 -0.005 0.000 0.787 122 P CB 0.905 32.569 31.700 -0.061 0.000 0.910 123 R N 1.421 121.967 120.500 0.076 0.000 2.560 123 R HA 0.630 4.969 4.340 -0.001 0.000 0.270 123 R C 0.989 177.317 176.300 0.047 0.000 1.074 123 R CA -0.046 56.089 56.100 0.058 0.000 1.140 123 R CB 0.822 31.119 30.300 -0.006 0.000 1.073 123 R HN 0.728 nan 8.270 nan 0.000 0.527 124 G N 1.423 110.244 108.800 0.036 0.000 3.326 124 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.138 124 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.138 124 G C -0.956 173.972 174.900 0.047 0.000 1.172 124 G CA -0.510 44.620 45.100 0.050 0.000 1.485 124 G HN 0.458 nan 8.290 nan 0.000 0.725 125 F N 2.984 122.900 119.950 -0.057 0.000 2.595 125 F HA 0.477 5.004 4.527 -0.001 0.000 0.359 125 F C 1.231 176.963 175.800 -0.114 0.000 1.147 125 F CA 1.290 59.240 58.000 -0.082 0.000 1.341 125 F CB 1.529 40.488 39.000 -0.068 0.000 1.104 125 F HN 0.385 nan 8.300 nan 0.000 0.603 126 G N 3.017 111.156 108.800 -1.101 0.000 2.853 126 G HA2 0.191 4.151 3.960 -0.001 0.000 0.202 126 G HA3 0.191 4.151 3.960 -0.001 0.000 0.202 126 G C -0.305 174.041 174.900 -0.923 0.000 1.118 126 G CA 0.603 45.195 45.100 -0.845 0.000 0.831 126 G HN 0.952 nan 8.290 nan 0.000 0.613 127 H N -1.025 117.379 119.070 -1.109 0.000 2.935 127 H HA 0.393 4.949 4.556 -0.001 0.000 0.297 127 H C -1.316 173.981 175.328 -0.052 0.000 1.423 127 H CA -0.828 55.007 56.048 -0.354 0.000 1.161 127 H CB 0.592 30.475 29.762 0.200 0.000 1.841 127 H HN 0.321 nan 8.280 nan 0.000 0.506 128 I N -0.612 120.206 120.570 0.413 0.000 2.947 128 I HA 0.883 5.053 4.170 -0.001 0.000 0.314 128 I C 0.000 176.337 176.117 0.366 0.000 1.028 128 I CA -1.033 60.473 61.300 0.344 0.000 1.077 128 I CB 2.168 40.349 38.000 0.302 0.000 1.274 128 I HN 0.729 nan 8.210 nan 0.000 0.485 129 G N 3.217 112.175 108.800 0.265 0.000 2.682 129 G HA2 0.705 4.665 3.960 -0.001 0.000 0.300 129 G HA3 0.705 4.665 3.960 -0.001 0.000 0.300 129 G C -1.366 173.618 174.900 0.140 0.000 1.391 129 G CA -0.665 44.543 45.100 0.181 0.000 0.990 129 G HN 0.598 nan 8.290 nan 0.000 0.501 130 I N 1.400 122.030 120.570 0.099 0.000 2.436 130 I HA 0.525 4.695 4.170 -0.001 0.000 0.289 130 I C 0.479 176.615 176.117 0.033 0.000 1.010 130 I CA -0.939 60.425 61.300 0.105 0.000 1.098 130 I CB 2.165 40.267 38.000 0.169 0.000 1.266 130 I HN 0.590 nan 8.210 nan 0.000 0.434 131 A N 6.781 129.604 122.820 0.004 0.000 2.328 131 A HA 0.712 5.031 4.320 -0.001 0.000 0.284 131 A C -0.290 177.263 177.584 -0.051 0.000 1.160 131 A CA -0.375 51.647 52.037 -0.024 0.000 0.818 131 A CB 0.716 19.703 19.000 -0.022 0.000 1.087 131 A HN 0.605 nan 8.150 nan 0.000 0.504 132 V N 0.302 120.190 119.914 -0.043 0.000 3.074 132 V HA 0.710 4.830 4.120 -0.001 0.000 0.314 132 V C -2.255 173.812 176.094 -0.045 0.000 1.117 132 V CA -1.670 60.599 62.300 -0.052 0.000 1.014 132 V CB 1.774 33.573 31.823 -0.040 0.000 1.057 132 V HN 0.600 nan 8.190 nan 0.000 0.438 133 P HA 0.097 nan 4.420 nan 0.000 0.224 133 P C -0.191 177.099 177.300 -0.016 0.000 1.157 133 P CA 1.161 64.244 63.100 -0.029 0.000 0.799 133 P CB 0.336 32.018 31.700 -0.029 0.000 0.809 134 D N -0.649 119.736 120.400 -0.026 0.000 2.478 134 D HA 0.098 4.737 4.640 -0.001 0.000 0.240 134 D C 0.988 177.262 176.300 -0.045 0.000 1.364 134 D CA -0.490 53.511 54.000 0.001 0.000 0.987 134 D CB 1.750 42.559 40.800 0.016 0.000 1.328 134 D HN -0.363 nan 8.370 nan 0.000 0.584 135 V N 3.831 123.690 119.914 -0.092 0.000 2.407 135 V HA -0.243 3.877 4.120 -0.001 0.000 0.248 135 V C 1.663 177.592 176.094 -0.275 0.000 1.055 135 V CA 1.495 63.665 62.300 -0.217 0.000 1.049 135 V CB -0.744 30.870 31.823 -0.349 0.000 0.662 135 V HN 0.575 nan 8.190 nan 0.000 0.455 136 Y N 1.397 121.676 120.300 -0.035 0.000 2.163 136 Y HA -0.212 4.338 4.550 -0.001 0.000 0.288 136 Y C 2.937 178.796 175.900 -0.068 0.000 1.136 136 Y CA 1.708 59.785 58.100 -0.039 0.000 1.147 136 Y CB -0.833 37.606 38.460 -0.035 0.000 0.987 136 Y HN 0.393 nan 8.280 nan 0.000 0.509 137 S N -0.207 115.525 115.700 0.052 0.000 2.383 137 S HA -0.137 4.332 4.470 -0.001 0.000 0.227 137 S C 2.234 176.739 174.600 -0.159 0.000 1.026 137 S CA 0.679 58.859 58.200 -0.033 0.000 0.981 137 S CB -0.854 62.327 63.200 -0.032 0.000 0.818 137 S HN 0.349 nan 8.310 nan 0.000 0.472 138 A N 0.961 123.641 122.820 -0.234 0.000 1.902 138 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 138 A C 2.461 179.558 177.584 -0.811 0.000 1.181 138 A CA 1.575 53.291 52.037 -0.535 0.000 0.623 138 A CB -1.494 17.252 19.000 -0.424 0.000 0.818 138 A HN 0.703 nan 8.150 nan 0.000 0.443 139 C N -0.997 118.118 119.300 -0.308 0.000 2.446 139 C HA 0.024 4.484 4.460 -0.001 0.000 0.279 139 C C 2.623 177.674 174.990 0.102 0.000 1.366 139 C CA 1.096 60.166 59.018 0.086 0.000 1.763 139 C CB -0.994 26.900 27.740 0.257 0.000 1.929 139 C HN 0.727 nan 8.230 nan 0.000 0.509 140 K N 1.163 121.550 120.400 -0.022 0.000 2.057 140 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 140 K C 2.367 178.967 176.600 -0.000 0.000 1.049 140 K CA 1.324 57.613 56.287 0.002 0.000 0.931 140 K CB -0.228 32.266 32.500 -0.009 0.000 0.714 140 K HN 0.434 nan 8.250 nan 0.000 0.440 141 R N -0.446 119.990 120.500 -0.106 0.000 2.075 141 R HA -0.114 4.226 4.340 -0.001 0.000 0.232 141 R C 1.943 178.274 176.300 0.053 0.000 1.126 141 R CA 1.448 57.496 56.100 -0.086 0.000 0.963 141 R CB -0.231 29.951 30.300 -0.196 0.000 0.858 141 R HN 0.123 nan 8.270 nan 0.000 0.435 142 F N 1.534 121.543 119.950 0.098 0.000 2.171 142 F HA -0.090 4.436 4.527 -0.001 0.000 0.300 142 F C 2.105 178.028 175.800 0.205 0.000 1.090 142 F CA 1.193 59.254 58.000 0.101 0.000 1.293 142 F CB -0.762 38.261 39.000 0.039 0.000 1.013 142 F HN 0.139 nan 8.300 nan 0.000 0.486 143 E N 0.185 120.659 120.200 0.455 0.000 2.051 143 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 143 E C 2.022 178.736 176.600 0.188 0.000 0.991 143 E CA 1.500 58.094 56.400 0.323 0.000 0.799 143 E CB -0.292 29.497 29.700 0.148 0.000 0.748 143 E HN 0.491 nan 8.360 nan 0.000 0.449 144 E N 0.367 120.648 120.200 0.136 0.000 2.265 144 E HA -0.138 4.212 4.350 -0.001 0.000 0.196 144 E C 1.630 178.288 176.600 0.096 0.000 0.996 144 E CA 0.609 57.063 56.400 0.089 0.000 0.832 144 E CB 0.033 29.767 29.700 0.056 0.000 0.756 144 E HN 0.278 nan 8.360 nan 0.000 0.491 145 L N -0.460 120.842 121.223 0.132 0.000 2.592 145 L HA 0.209 4.548 4.340 -0.001 0.000 0.227 145 L C 1.206 178.146 176.870 0.116 0.000 1.127 145 L CA 0.188 55.097 54.840 0.115 0.000 0.884 145 L CB 0.145 42.280 42.059 0.126 0.000 1.065 145 L HN 0.239 nan 8.230 nan 0.000 0.457 146 G N 0.386 109.267 108.800 0.136 0.000 2.143 146 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.248 146 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.248 146 G C 0.280 175.257 174.900 0.128 0.000 0.991 146 G CA 0.062 45.235 45.100 0.122 0.000 0.689 146 G HN 0.110 nan 8.290 nan 0.000 0.522 147 V N 0.402 120.407 119.914 0.152 0.000 2.673 147 V HA 0.318 4.438 4.120 -0.001 0.000 0.303 147 V C 1.027 177.156 176.094 0.058 0.000 1.046 147 V CA 0.406 62.741 62.300 0.058 0.000 1.126 147 V CB 1.395 33.169 31.823 -0.082 0.000 0.934 147 V HN 0.460 nan 8.190 nan 0.000 0.487 148 K N 4.413 124.797 120.400 -0.027 0.000 2.297 148 K HA 0.342 4.661 4.320 -0.001 0.000 0.286 148 K C -1.026 175.532 176.600 -0.070 0.000 1.053 148 K CA 0.205 56.502 56.287 0.017 0.000 0.940 148 K CB 0.141 32.627 32.500 -0.024 0.000 1.019 148 K HN 0.360 nan 8.250 nan 0.000 0.475 149 F N 3.635 123.571 119.950 -0.023 0.000 2.422 149 F HA 0.230 4.757 4.527 -0.001 0.000 0.333 149 F C 1.221 176.959 175.800 -0.103 0.000 1.095 149 F CA -0.589 57.384 58.000 -0.045 0.000 1.038 149 F CB 1.553 40.544 39.000 -0.015 0.000 1.156 149 F HN 0.267 nan 8.300 nan 0.000 0.483 150 V N 1.172 121.073 119.914 -0.022 0.000 2.672 150 V HA 0.072 4.191 4.120 -0.001 0.000 0.242 150 V C 0.159 176.174 176.094 -0.132 0.000 1.059 150 V CA 0.832 62.981 62.300 -0.251 0.000 1.081 150 V CB 0.037 31.393 31.823 -0.779 0.000 0.752 150 V HN 0.573 nan 8.190 nan 0.000 0.472 151 K N 0.977 121.406 120.400 0.048 0.000 2.615 151 K HA 0.321 4.641 4.320 -0.001 0.000 0.249 151 K C -0.829 175.891 176.600 0.199 0.000 0.977 151 K CA -0.515 55.826 56.287 0.091 0.000 0.833 151 K CB 1.579 34.142 32.500 0.106 0.000 1.208 151 K HN 0.086 nan 8.250 nan 0.000 0.443 152 K N 3.737 124.178 120.400 0.068 0.000 2.258 152 K HA 0.110 4.429 4.320 -0.001 0.000 0.264 152 K C -1.589 175.011 176.600 0.000 0.000 1.007 152 K CA -1.708 54.546 56.287 -0.055 0.000 0.941 152 K CB 0.722 33.072 32.500 -0.250 0.000 0.966 152 K HN 0.344 nan 8.250 nan 0.000 0.480 153 P HA -0.198 nan 4.420 nan 0.000 0.216 153 P C 0.020 177.332 177.300 0.020 0.000 1.150 153 P CA 1.582 64.631 63.100 -0.086 0.000 0.843 153 P CB 0.266 31.744 31.700 -0.369 0.000 0.787 154 D N -0.943 119.501 120.400 0.073 0.000 2.340 154 D HA 0.073 4.713 4.640 -0.001 0.000 0.217 154 D C -0.076 176.250 176.300 0.044 0.000 1.081 154 D CA 0.302 54.362 54.000 0.099 0.000 0.842 154 D CB -0.088 40.789 40.800 0.129 0.000 0.934 154 D HN 0.159 nan 8.370 nan 0.000 0.511 155 D N -0.361 120.052 120.400 0.020 0.000 2.193 155 D HA 0.483 5.123 4.640 -0.001 0.000 0.249 155 D C 1.362 177.673 176.300 0.018 0.000 1.034 155 D CA 0.014 54.019 54.000 0.008 0.000 0.902 155 D CB 1.403 42.195 40.800 -0.013 0.000 1.182 155 D HN 0.095 nan 8.370 nan 0.000 0.436 156 G N 1.871 110.678 108.800 0.013 0.000 2.566 156 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.280 156 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.280 156 G C -0.156 174.759 174.900 0.025 0.000 1.225 156 G CA -0.193 44.916 45.100 0.014 0.000 0.966 156 G HN 0.471 nan 8.290 nan 0.000 0.560 157 K N -0.496 119.921 120.400 0.028 0.000 2.107 157 K HA 0.572 4.891 4.320 -0.001 0.000 0.251 157 K C 0.876 177.510 176.600 0.056 0.000 1.012 157 K CA -0.638 55.671 56.287 0.038 0.000 0.920 157 K CB 0.573 33.093 32.500 0.034 0.000 1.033 157 K HN 0.934 nan 8.250 nan 0.000 0.478 158 M N 0.560 120.195 119.600 0.058 0.000 2.573 158 M HA -0.214 4.265 4.480 -0.001 0.000 0.184 158 M C -0.719 175.618 176.300 0.061 0.000 0.953 158 M CA 0.778 56.117 55.300 0.066 0.000 0.592 158 M CB -1.296 31.360 32.600 0.093 0.000 1.151 158 M HN 0.424 nan 8.290 nan 0.000 0.850 159 K N 0.115 120.552 120.400 0.061 0.000 2.448 159 K HA 0.402 4.721 4.320 -0.001 0.000 0.278 159 K C 1.363 178.014 176.600 0.085 0.000 1.009 159 K CA 0.762 57.094 56.287 0.076 0.000 0.995 159 K CB 0.171 32.722 32.500 0.086 0.000 0.917 159 K HN 0.782 nan 8.250 nan 0.000 0.481 160 G N 1.413 110.257 108.800 0.073 0.000 2.213 160 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.226 160 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.226 160 G C -0.588 174.237 174.900 -0.126 0.000 0.992 160 G CA -0.275 44.836 45.100 0.018 0.000 0.632 160 G HN 0.446 nan 8.290 nan 0.000 0.511 161 L N 1.238 122.408 121.223 -0.087 0.000 2.346 161 L HA 0.952 5.292 4.340 -0.001 0.000 0.276 161 L C 0.108 176.895 176.870 -0.139 0.000 1.006 161 L CA -0.095 54.666 54.840 -0.132 0.000 0.817 161 L CB 1.693 43.709 42.059 -0.071 0.000 1.272 161 L HN 0.955 nan 8.230 nan 0.000 0.421 162 A N 3.553 126.230 122.820 -0.238 0.000 2.435 162 A HA 0.880 5.200 4.320 -0.001 0.000 0.296 162 A C -1.685 175.654 177.584 -0.409 0.000 1.147 162 A CA -0.422 51.541 52.037 -0.123 0.000 0.775 162 A CB 1.099 20.128 19.000 0.049 0.000 1.340 162 A HN 0.524 nan 8.150 nan 0.000 0.427 163 F N 0.303 120.212 119.950 -0.068 0.000 2.557 163 F HA 0.588 5.115 4.527 -0.001 0.000 0.316 163 F C 0.178 175.833 175.800 -0.242 0.000 1.141 163 F CA -0.416 57.465 58.000 -0.197 0.000 0.922 163 F CB 1.978 40.754 39.000 -0.373 0.000 1.194 163 F HN 0.686 nan 8.300 nan 0.000 0.443 164 I N 0.252 120.725 120.570 -0.161 0.000 3.264 164 I HA 0.738 4.908 4.170 -0.001 0.000 0.309 164 I C -1.429 174.593 176.117 -0.158 0.000 1.099 164 I CA -1.130 59.967 61.300 -0.339 0.000 0.989 164 I CB 2.279 39.919 38.000 -0.602 0.000 1.250 164 I HN 0.650 nan 8.210 nan 0.000 0.478 165 Q N 0.680 120.375 119.800 -0.175 0.000 2.397 165 Q HA 0.435 4.775 4.340 -0.001 0.000 0.275 165 Q C -1.775 174.012 176.000 -0.356 0.000 1.090 165 Q CA -0.894 54.856 55.803 -0.088 0.000 0.809 165 Q CB 2.501 31.242 28.738 0.005 0.000 1.362 165 Q HN 0.725 nan 8.270 nan 0.000 0.431 166 D N 1.083 121.224 120.400 -0.432 0.000 2.451 166 D HA 0.249 4.888 4.640 -0.001 0.000 0.259 166 D C -1.769 174.145 176.300 -0.643 0.000 1.201 166 D CA -2.031 51.302 54.000 -1.111 0.000 1.028 166 D CB 0.045 40.416 40.800 -0.715 0.000 1.095 166 D HN 0.281 nan 8.370 nan 0.000 0.539 167 P HA -0.092 nan 4.420 nan 0.000 0.218 167 P C 0.405 177.611 177.300 -0.156 0.000 1.146 167 P CA 1.225 64.156 63.100 -0.282 0.000 0.813 167 P CB 0.136 31.725 31.700 -0.185 0.000 0.778 168 D N -2.318 118.008 120.400 -0.124 0.000 2.339 168 D HA 0.087 4.727 4.640 -0.001 0.000 0.217 168 D C 1.404 177.533 176.300 -0.286 0.000 1.050 168 D CA 0.904 54.809 54.000 -0.159 0.000 0.856 168 D CB 0.172 40.885 40.800 -0.145 0.000 0.922 168 D HN 0.164 nan 8.370 nan 0.000 0.518 169 G N 0.949 109.632 108.800 -0.195 0.000 2.175 169 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.244 169 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.244 169 G C -0.000 174.901 174.900 0.001 0.000 0.982 169 G CA -0.379 44.660 45.100 -0.101 0.000 0.641 169 G HN 0.233 nan 8.290 nan 0.000 0.527 170 Y N -0.127 120.245 120.300 0.119 0.000 2.511 170 Y HA 0.450 4.999 4.550 -0.001 0.000 0.332 170 Y C 0.827 176.951 175.900 0.373 0.000 1.177 170 Y CA -0.631 57.602 58.100 0.222 0.000 1.422 170 Y CB 0.343 38.947 38.460 0.239 0.000 1.271 170 Y HN 0.186 nan 8.280 nan 0.000 0.550 171 W N 4.465 125.944 121.300 0.299 0.000 2.261 171 W HA 0.480 5.139 4.660 -0.001 0.000 0.323 171 W C -0.519 176.174 176.519 0.289 0.000 1.243 171 W CA -1.261 56.218 57.345 0.224 0.000 1.210 171 W CB 0.204 29.771 29.460 0.178 0.000 1.149 171 W HN 0.244 nan 8.180 nan 0.000 0.562 172 I N 2.264 123.076 120.570 0.404 0.000 2.468 172 I HA 0.127 4.297 4.170 -0.001 0.000 0.285 172 I C 0.030 176.178 176.117 0.052 0.000 1.039 172 I CA -1.016 60.444 61.300 0.267 0.000 1.074 172 I CB 1.808 39.932 38.000 0.207 0.000 1.228 172 I HN 0.311 nan 8.210 nan 0.000 0.436 173 E N 6.471 126.628 120.200 -0.073 0.000 2.331 173 E HA 0.365 4.715 4.350 -0.001 0.000 0.272 173 E C -1.067 175.354 176.600 -0.299 0.000 1.036 173 E CA -0.497 55.558 56.400 -0.575 0.000 0.864 173 E CB 1.052 30.384 29.700 -0.612 0.000 1.035 173 E HN 0.353 nan 8.360 nan 0.000 0.408 174 I N 6.829 127.190 120.570 -0.349 0.000 2.410 174 I HA 0.243 4.413 4.170 -0.001 0.000 0.286 174 I C -0.438 175.573 176.117 -0.176 0.000 1.009 174 I CA -0.741 60.478 61.300 -0.135 0.000 1.111 174 I CB 0.677 38.676 38.000 -0.002 0.000 1.262 174 I HN 0.448 nan 8.210 nan 0.000 0.443 175 L N 4.157 125.311 121.223 -0.115 0.000 2.376 175 L HA 0.636 4.976 4.340 -0.001 0.000 0.258 175 L C -1.117 175.716 176.870 -0.062 0.000 1.013 175 L CA -0.681 54.096 54.840 -0.105 0.000 0.822 175 L CB 2.263 44.266 42.059 -0.094 0.000 1.388 175 L HN 0.633 nan 8.230 nan 0.000 0.413 176 N N 2.172 120.841 118.700 -0.050 0.000 2.511 176 N HA 0.402 5.142 4.740 -0.001 0.000 0.249 176 N C -2.039 173.465 175.510 -0.011 0.000 0.971 176 N CA -1.526 51.508 53.050 -0.026 0.000 0.938 176 N CB 2.017 40.496 38.487 -0.013 0.000 1.131 176 N HN 0.399 nan 8.380 nan 0.000 0.505 177 P HA -0.134 nan 4.420 nan 0.000 0.217 177 P C -0.069 177.237 177.300 0.009 0.000 1.148 177 P CA 1.471 64.573 63.100 0.003 0.000 0.834 177 P CB 0.104 31.806 31.700 0.003 0.000 0.783 178 N N -1.218 117.487 118.700 0.008 0.000 2.461 178 N HA 0.017 4.756 4.740 -0.001 0.000 0.188 178 N C 1.143 176.664 175.510 0.019 0.000 1.134 178 N CA 0.380 53.437 53.050 0.013 0.000 0.878 178 N CB -0.055 38.439 38.487 0.011 0.000 0.972 178 N HN 0.184 nan 8.380 nan 0.000 0.456 179 K N -0.122 120.291 120.400 0.021 0.000 2.402 179 K HA 0.245 4.565 4.320 -0.001 0.000 0.204 179 K C 0.719 177.337 176.600 0.028 0.000 1.056 179 K CA -0.134 56.171 56.287 0.030 0.000 1.069 179 K CB 0.710 33.237 32.500 0.045 0.000 0.888 179 K HN 0.083 nan 8.250 nan 0.000 0.546 180 I N 1.515 122.098 120.570 0.022 0.000 2.286 180 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 180 I C 2.379 178.514 176.117 0.031 0.000 1.115 180 I CA 1.287 62.602 61.300 0.025 0.000 1.392 180 I CB -1.003 37.011 38.000 0.025 0.000 1.065 180 I HN 0.062 nan 8.210 nan 0.000 0.418 181 A N 0.723 123.560 122.820 0.029 0.000 2.024 181 A HA -0.165 4.154 4.320 -0.001 0.000 0.220 181 A C 1.884 179.485 177.584 0.028 0.000 1.164 181 A CA 2.002 54.057 52.037 0.029 0.000 0.643 181 A CB -0.989 18.026 19.000 0.025 0.000 0.806 181 A HN 0.543 nan 8.150 nan 0.000 0.451 182 T N -2.424 112.148 114.554 0.029 0.000 3.264 182 T HA 0.570 4.919 4.350 -0.001 0.000 0.257 182 T C 0.451 175.171 174.700 0.034 0.000 0.976 182 T CA -0.045 62.072 62.100 0.029 0.000 0.908 182 T CB -0.938 67.946 68.868 0.027 0.000 1.082 182 T HN 0.414 nan 8.240 nan 0.000 0.567 183 I N 0.000 120.591 120.570 0.036 0.000 2.984 183 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 183 I CA 0.000 61.324 61.300 0.040 0.000 1.566 183 I CB 0.000 38.023 38.000 0.039 0.000 1.214 183 I HN 0.000 nan 8.210 nan 0.000 0.494