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 3la2_1_B DATA FIRST_RESID 25 DATA SEQUENCE VETFERNKTI FFPGDPAERV YFLLKGAVKL SRVYEAGEEI TVALLRENSV DATA SEQUENCE FGVLSLLTGN KSDRFYHAVA FTPVELLSAP IEQVEQALKE NPELSMLMLR DATA SEQUENCE GLSSRILQTE MMIETLAHRD MGSRLVSFLL ILCRDFGVPC ADGITIDLKL DATA SEQUENCE SHQAIAEAIG STRVTVTRLL GDLREKKMIS IHKKKITVHK PVTLSR 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 25 V HA 0.000 nan 4.120 nan 0.000 0.244 25 V C 0.000 176.143 176.094 0.082 0.000 1.182 25 V CA 0.000 62.352 62.300 0.087 0.000 1.235 25 V CB 0.000 31.870 31.823 0.078 0.000 1.184 26 E N 2.445 122.726 120.200 0.136 0.000 2.156 26 E HA 0.597 4.951 4.350 0.006 0.000 0.279 26 E C -0.123 176.550 176.600 0.121 0.000 0.965 26 E CA -0.529 55.934 56.400 0.105 0.000 0.789 26 E CB 2.221 32.073 29.700 0.253 0.000 1.098 26 E HN 0.751 nan 8.360 nan 0.000 0.397 27 T N 0.162 114.669 114.554 -0.077 0.000 2.925 27 T HA 0.643 4.996 4.350 0.006 0.000 0.285 27 T C -0.644 173.871 174.700 -0.309 0.000 1.021 27 T CA -0.607 61.481 62.100 -0.020 0.000 1.042 27 T CB 0.502 69.366 68.868 -0.006 0.000 1.037 27 T HN 0.303 nan 8.240 nan 0.000 0.481 28 F N 0.452 120.417 119.950 0.025 0.000 2.573 28 F HA 0.413 4.944 4.527 0.007 0.000 0.316 28 F C 0.439 176.232 175.800 -0.011 0.000 1.148 28 F CA -1.045 56.960 58.000 0.008 0.000 0.940 28 F CB 2.094 41.091 39.000 -0.004 0.000 1.214 28 F HN 0.653 nan 8.300 nan 0.000 0.448 29 E N 1.733 122.002 120.200 0.115 0.000 2.408 29 E HA 0.110 4.464 4.350 0.006 0.000 0.259 29 E C 0.153 176.780 176.600 0.046 0.000 1.110 29 E CA -0.550 55.884 56.400 0.058 0.000 0.929 29 E CB 0.682 30.398 29.700 0.028 0.000 0.971 29 E HN 0.450 nan 8.360 nan 0.000 0.438 30 R N 2.147 122.641 120.500 -0.011 0.000 2.537 30 R HA -0.144 4.199 4.340 0.006 0.000 0.281 30 R C -0.304 175.957 176.300 -0.065 0.000 0.988 30 R CA 0.438 56.496 56.100 -0.068 0.000 1.077 30 R CB 0.026 30.257 30.300 -0.115 0.000 0.932 30 R HN 0.610 nan 8.270 nan 0.000 0.409 31 N N 0.975 119.622 118.700 -0.087 0.000 2.965 31 N HA -0.153 4.591 4.740 0.006 0.000 0.232 31 N C -1.133 174.363 175.510 -0.023 0.000 0.913 31 N CA 1.177 54.188 53.050 -0.066 0.000 0.981 31 N CB -0.573 37.880 38.487 -0.057 0.000 1.077 31 N HN 0.577 nan 8.380 nan 0.000 0.589 32 K N 1.311 121.715 120.400 0.008 0.000 2.237 32 K HA 0.304 4.627 4.320 0.006 0.000 0.270 32 K C 0.432 176.999 176.600 -0.055 0.000 1.015 32 K CA 0.137 56.462 56.287 0.063 0.000 0.949 32 K CB 0.471 33.086 32.500 0.192 0.000 0.976 32 K HN -0.015 nan 8.250 nan 0.000 0.472 33 T N 2.671 117.177 114.554 -0.081 0.000 2.869 33 T HA 0.249 4.603 4.350 0.006 0.000 0.295 33 T C 1.737 176.235 174.700 -0.337 0.000 0.987 33 T CA -0.253 61.615 62.100 -0.387 0.000 1.109 33 T CB 0.443 68.818 68.868 -0.821 0.000 0.932 33 T HN 0.361 nan 8.240 nan 0.000 0.518 34 I N 2.132 122.346 120.570 -0.592 0.000 2.867 34 I HA 0.217 4.391 4.170 0.006 0.000 0.265 34 I C -0.080 175.908 176.117 -0.214 0.000 1.162 34 I CA 0.442 61.388 61.300 -0.590 0.000 1.471 34 I CB 0.321 37.787 38.000 -0.891 0.000 1.123 34 I HN 0.622 nan 8.210 nan 0.000 0.440 35 F N -1.516 118.242 119.950 -0.319 0.000 2.672 35 F HA 0.568 5.099 4.527 0.005 0.000 0.311 35 F C -1.544 174.188 175.800 -0.112 0.000 1.113 35 F CA -2.046 55.881 58.000 -0.123 0.000 0.996 35 F CB 0.113 39.096 39.000 -0.028 0.000 1.286 35 F HN -0.328 nan 8.300 nan 0.000 0.441 36 F N 1.639 121.858 119.950 0.448 0.000 2.483 36 F HA 0.753 5.284 4.527 0.006 0.000 0.329 36 F C -2.221 173.742 175.800 0.271 0.000 1.064 36 F CA -2.480 55.713 58.000 0.322 0.000 0.986 36 F CB 1.609 40.706 39.000 0.162 0.000 1.218 36 F HN 0.229 nan 8.300 nan 0.000 0.484 37 P HA 0.184 nan 4.420 nan 0.000 0.265 37 P C 0.534 177.944 177.300 0.183 0.000 1.193 37 P CA 1.111 64.353 63.100 0.235 0.000 0.765 37 P CB 0.575 32.383 31.700 0.179 0.000 0.823 38 G N 2.038 110.911 108.800 0.123 0.000 2.259 38 G HA2 -0.172 3.791 3.960 0.006 0.000 0.217 38 G HA3 -0.172 3.791 3.960 0.006 0.000 0.217 38 G C -0.027 174.917 174.900 0.073 0.000 1.001 38 G CA -0.392 44.759 45.100 0.085 0.000 0.627 38 G HN 0.489 nan 8.290 nan 0.000 0.501 39 D N 3.164 123.627 120.400 0.105 0.000 2.399 39 D HA 0.424 5.068 4.640 0.006 0.000 0.241 39 D C -1.742 174.559 176.300 0.002 0.000 1.133 39 D CA -0.776 53.273 54.000 0.082 0.000 0.890 39 D CB 0.993 41.883 40.800 0.151 0.000 1.201 39 D HN 0.246 nan 8.370 nan 0.000 0.432 40 P HA 0.094 nan 4.420 nan 0.000 0.271 40 P C -1.014 176.242 177.300 -0.074 0.000 1.216 40 P CA -0.395 62.691 63.100 -0.024 0.000 0.776 40 P CB 0.569 32.266 31.700 -0.004 0.000 0.881 41 A N 3.148 125.908 122.820 -0.100 0.000 3.078 41 A HA 0.159 4.483 4.320 0.006 0.000 0.279 41 A C 1.021 178.545 177.584 -0.100 0.000 1.594 41 A CA -0.228 51.716 52.037 -0.155 0.000 1.301 41 A CB -0.893 18.006 19.000 -0.168 0.000 1.162 41 A HN 0.530 nan 8.150 nan 0.000 0.585 42 E N 0.511 120.663 120.200 -0.080 0.000 2.431 42 E HA 0.053 4.406 4.350 0.006 0.000 0.200 42 E C 0.253 176.796 176.600 -0.096 0.000 0.995 42 E CA 0.325 56.685 56.400 -0.066 0.000 0.915 42 E CB 0.442 30.117 29.700 -0.042 0.000 0.930 42 E HN 0.650 nan 8.360 nan 0.000 0.496 43 R N 0.670 121.089 120.500 -0.135 0.000 2.711 43 R HA 0.507 4.851 4.340 0.006 0.000 0.284 43 R C -0.866 175.241 176.300 -0.321 0.000 0.968 43 R CA -0.729 55.206 56.100 -0.275 0.000 0.924 43 R CB 2.431 32.462 30.300 -0.448 0.000 1.162 43 R HN -0.157 nan 8.270 nan 0.000 0.465 44 V N 2.613 122.322 119.914 -0.342 0.000 2.532 44 V HA 0.384 4.508 4.120 0.006 0.000 0.295 44 V C -0.841 174.974 176.094 -0.465 0.000 1.041 44 V CA -0.594 61.558 62.300 -0.246 0.000 0.926 44 V CB 1.023 32.780 31.823 -0.110 0.000 0.992 44 V HN 0.568 nan 8.190 nan 0.000 0.457 45 Y N 3.003 123.108 120.300 -0.325 0.000 2.468 45 Y HA 0.631 5.184 4.550 0.005 0.000 0.342 45 Y C -0.601 175.150 175.900 -0.250 0.000 1.021 45 Y CA -0.737 57.080 58.100 -0.472 0.000 1.079 45 Y CB 2.064 39.760 38.460 -1.273 0.000 1.226 45 Y HN 0.579 nan 8.280 nan 0.000 0.460 46 F N 3.714 123.659 119.950 -0.009 0.000 2.507 46 F HA 0.487 5.017 4.527 0.005 0.000 0.328 46 F C -1.494 174.446 175.800 0.235 0.000 1.136 46 F CA -1.168 56.901 58.000 0.116 0.000 0.930 46 F CB 0.909 39.950 39.000 0.068 0.000 1.166 46 F HN 0.368 nan 8.300 nan 0.000 0.436 47 L N 7.556 128.629 121.223 -0.249 0.000 2.315 47 L HA 0.326 4.670 4.340 0.006 0.000 0.283 47 L C -0.294 176.409 176.870 -0.277 0.000 1.089 47 L CA 0.465 55.245 54.840 -0.101 0.000 0.833 47 L CB 0.569 42.593 42.059 -0.059 0.000 1.170 47 L HN 0.872 nan 8.230 nan 0.000 0.442 48 L N 3.478 124.711 121.223 0.018 0.000 2.185 48 L HA 0.227 4.570 4.340 0.006 0.000 0.198 48 L C 0.459 177.369 176.870 0.066 0.000 1.079 48 L CA 0.563 55.464 54.840 0.103 0.000 0.780 48 L CB -0.236 41.937 42.059 0.189 0.000 0.955 48 L HN 0.432 nan 8.230 nan 0.000 0.462 49 K N 0.002 120.446 120.400 0.073 0.000 2.422 49 K HA 0.665 4.988 4.320 0.006 0.000 0.251 49 K C -0.233 176.404 176.600 0.060 0.000 0.933 49 K CA 0.136 56.463 56.287 0.065 0.000 0.798 49 K CB 1.726 34.269 32.500 0.070 0.000 1.238 49 K HN 0.217 nan 8.250 nan 0.000 0.428 50 G N 0.570 109.410 108.800 0.066 0.000 2.610 50 G HA2 0.195 4.159 3.960 0.006 0.000 0.304 50 G HA3 0.195 4.159 3.960 0.006 0.000 0.304 50 G C -1.364 173.583 174.900 0.079 0.000 1.309 50 G CA -0.425 44.709 45.100 0.058 0.000 0.906 50 G HN 0.767 nan 8.290 nan 0.000 0.521 51 A N -1.246 121.593 122.820 0.033 0.000 2.355 51 A HA 0.856 5.179 4.320 0.006 0.000 0.317 51 A C -0.340 177.195 177.584 -0.082 0.000 1.094 51 A CA -0.185 51.863 52.037 0.019 0.000 0.764 51 A CB 2.142 21.061 19.000 -0.135 0.000 1.230 51 A HN 1.889 nan 8.150 nan 0.000 0.448 52 V N 2.263 122.045 119.914 -0.221 0.000 2.459 52 V HA 0.402 4.526 4.120 0.006 0.000 0.295 52 V C 0.124 175.975 176.094 -0.404 0.000 1.029 52 V CA -0.611 61.455 62.300 -0.390 0.000 0.874 52 V CB 1.694 33.072 31.823 -0.741 0.000 0.985 52 V HN 0.918 nan 8.190 nan 0.000 0.438 53 K N 5.183 125.361 120.400 -0.371 0.000 2.211 53 K HA 0.635 4.959 4.320 0.006 0.000 0.275 53 K C -1.204 175.140 176.600 -0.428 0.000 1.024 53 K CA -0.476 55.581 56.287 -0.384 0.000 0.887 53 K CB 0.811 33.136 32.500 -0.292 0.000 1.084 53 K HN 0.605 nan 8.250 nan 0.000 0.463 54 L N 3.765 124.757 121.223 -0.386 0.000 2.307 54 L HA 0.442 4.786 4.340 0.006 0.000 0.284 54 L C -0.191 176.473 176.870 -0.343 0.000 1.023 54 L CA -0.647 53.971 54.840 -0.370 0.000 0.810 54 L CB 1.653 43.511 42.059 -0.336 0.000 1.231 54 L HN 0.780 nan 8.230 nan 0.000 0.423 55 S N 2.011 117.561 115.700 -0.249 0.000 2.627 55 S HA 0.753 5.226 4.470 0.006 0.000 0.283 55 S C -0.884 173.705 174.600 -0.018 0.000 1.127 55 S CA -1.055 57.047 58.200 -0.162 0.000 0.863 55 S CB 2.469 65.640 63.200 -0.048 0.000 1.121 55 S HN 0.585 nan 8.310 nan 0.000 0.479 56 R N 1.067 121.561 120.500 -0.010 0.000 2.294 56 R HA 0.665 5.009 4.340 0.006 0.000 0.319 56 R C -1.360 174.847 176.300 -0.154 0.000 0.984 56 R CA -0.461 55.660 56.100 0.034 0.000 0.861 56 R CB 0.820 31.092 30.300 -0.047 0.000 1.104 56 R HN 0.621 nan 8.270 nan 0.000 0.451 57 V N 5.676 125.513 119.914 -0.128 0.000 2.481 57 V HA 0.391 4.515 4.120 0.006 0.000 0.286 57 V C -0.519 175.418 176.094 -0.262 0.000 1.042 57 V CA -0.533 61.696 62.300 -0.118 0.000 0.928 57 V CB 0.914 32.718 31.823 -0.032 0.000 0.986 57 V HN 0.647 nan 8.190 nan 0.000 0.462 58 Y N 1.117 121.455 120.300 0.064 0.000 2.496 58 Y HA 0.353 4.906 4.550 0.005 0.000 0.331 58 Y C 1.546 177.470 175.900 0.039 0.000 1.140 58 Y CA -0.701 57.430 58.100 0.052 0.000 1.166 58 Y CB 0.963 39.448 38.460 0.041 0.000 1.249 58 Y HN 0.603 nan 8.280 nan 0.000 0.479 59 E N 1.220 121.559 120.200 0.231 0.000 2.132 59 E HA -0.361 3.993 4.350 0.006 0.000 0.218 59 E C 2.062 178.723 176.600 0.101 0.000 1.058 59 E CA 2.058 58.535 56.400 0.129 0.000 0.882 59 E CB -0.554 29.213 29.700 0.112 0.000 0.774 59 E HN 0.844 nan 8.360 nan 0.000 0.467 60 A N -0.354 122.530 122.820 0.107 0.000 1.837 60 A HA -0.102 4.222 4.320 0.006 0.000 0.216 60 A C 2.068 179.697 177.584 0.074 0.000 1.210 60 A CA 3.235 55.316 52.037 0.074 0.000 0.632 60 A CB -0.681 18.355 19.000 0.059 0.000 0.843 60 A HN 0.474 nan 8.150 nan 0.000 0.448 61 G N -1.545 107.314 108.800 0.099 0.000 4.362 61 G HA2 0.107 4.070 3.960 0.006 0.000 0.220 61 G HA3 0.107 4.070 3.960 0.006 0.000 0.220 61 G C 0.008 174.967 174.900 0.099 0.000 0.795 61 G CA 0.413 45.562 45.100 0.082 0.000 0.920 61 G HN 0.922 nan 8.290 nan 0.000 0.715 62 E N 0.531 120.810 120.200 0.132 0.000 2.392 62 E HA 0.582 4.936 4.350 0.006 0.000 0.259 62 E C -0.476 176.247 176.600 0.204 0.000 1.108 62 E CA -0.224 56.261 56.400 0.142 0.000 0.916 62 E CB 1.300 31.070 29.700 0.117 0.000 0.989 62 E HN 0.180 nan 8.360 nan 0.000 0.432 63 E N 2.198 122.494 120.200 0.159 0.000 2.246 63 E HA 0.300 4.653 4.350 0.006 0.000 0.266 63 E C -1.251 175.421 176.600 0.121 0.000 0.880 63 E CA -0.813 55.668 56.400 0.135 0.000 0.762 63 E CB 1.108 30.869 29.700 0.103 0.000 1.180 63 E HN 0.437 nan 8.360 nan 0.000 0.416 64 I N 3.359 124.004 120.570 0.125 0.000 2.354 64 I HA 0.219 4.393 4.170 0.006 0.000 0.292 64 I C 0.162 176.265 176.117 -0.024 0.000 0.989 64 I CA -0.539 60.811 61.300 0.084 0.000 1.188 64 I CB 1.421 39.541 38.000 0.200 0.000 1.342 64 I HN 0.523 nan 8.210 nan 0.000 0.457 65 T N 5.980 120.487 114.554 -0.079 0.000 2.814 65 T HA 0.235 4.589 4.350 0.006 0.000 0.297 65 T C 1.284 175.878 174.700 -0.176 0.000 0.956 65 T CA -0.082 61.926 62.100 -0.153 0.000 1.123 65 T CB 1.503 70.260 68.868 -0.186 0.000 0.902 65 T HN 0.387 nan 8.240 nan 0.000 0.528 66 V N 2.063 121.828 119.914 -0.248 0.000 3.523 66 V HA 0.505 4.628 4.120 0.006 0.000 0.255 66 V C 0.687 176.657 176.094 -0.206 0.000 1.226 66 V CA 0.610 62.754 62.300 -0.259 0.000 1.092 66 V CB 0.213 31.732 31.823 -0.506 0.000 0.817 66 V HN 1.017 nan 8.190 nan 0.000 0.458 67 A N -0.145 122.542 122.820 -0.221 0.000 2.555 67 A HA 0.687 5.010 4.320 0.006 0.000 0.297 67 A C -1.479 175.984 177.584 -0.201 0.000 1.060 67 A CA -0.346 51.591 52.037 -0.166 0.000 0.710 67 A CB 1.169 20.078 19.000 -0.153 0.000 1.282 67 A HN 0.120 nan 8.150 nan 0.000 0.399 68 L N 3.093 124.239 121.223 -0.128 0.000 2.297 68 L HA 0.346 4.690 4.340 0.006 0.000 0.277 68 L C -0.904 175.948 176.870 -0.030 0.000 1.040 68 L CA -0.783 53.972 54.840 -0.143 0.000 0.867 68 L CB 0.922 42.923 42.059 -0.096 0.000 1.244 68 L HN 0.592 nan 8.230 nan 0.000 0.433 69 L N 4.323 125.464 121.223 -0.137 0.000 2.417 69 L HA 0.360 4.703 4.340 0.006 0.000 0.268 69 L C 0.603 177.474 176.870 0.002 0.000 1.158 69 L CA 0.279 55.037 54.840 -0.137 0.000 0.819 69 L CB 0.869 42.722 42.059 -0.343 0.000 1.112 69 L HN 0.603 nan 8.230 nan 0.000 0.458 70 R N 1.395 121.849 120.500 -0.076 0.000 2.875 70 R HA 0.552 4.896 4.340 0.006 0.000 0.251 70 R C -0.640 175.590 176.300 -0.117 0.000 1.123 70 R CA -0.900 55.124 56.100 -0.127 0.000 1.064 70 R CB 0.933 30.930 30.300 -0.504 0.000 1.205 70 R HN 0.504 nan 8.270 nan 0.000 0.503 71 E N 1.282 121.430 120.200 -0.087 0.000 2.442 71 E HA -0.071 4.283 4.350 0.006 0.000 0.262 71 E C -0.398 176.108 176.600 -0.157 0.000 1.004 71 E CA 0.211 56.557 56.400 -0.090 0.000 0.928 71 E CB 0.146 29.831 29.700 -0.024 0.000 0.937 71 E HN 0.627 nan 8.360 nan 0.000 0.446 72 N N 0.508 119.020 118.700 -0.314 0.000 2.882 72 N HA -0.137 4.606 4.740 0.006 0.000 0.249 72 N C -1.210 174.047 175.510 -0.422 0.000 1.079 72 N CA 0.818 53.607 53.050 -0.436 0.000 0.800 72 N CB -1.262 37.242 38.487 0.029 0.000 1.124 72 N HN 0.259 nan 8.380 nan 0.000 0.557 73 S N 0.097 115.554 115.700 -0.405 0.000 2.541 73 S HA 0.557 5.031 4.470 0.006 0.000 0.283 73 S C 0.744 175.334 174.600 -0.016 0.000 1.196 73 S CA -0.724 57.400 58.200 -0.127 0.000 1.062 73 S CB 2.696 65.861 63.200 -0.059 0.000 1.009 73 S HN 0.091 nan 8.310 nan 0.000 0.502 74 V N 4.357 124.386 119.914 0.193 0.000 2.583 74 V HA 0.564 4.687 4.120 0.006 0.000 0.287 74 V C -0.206 176.098 176.094 0.349 0.000 1.051 74 V CA -0.117 62.356 62.300 0.288 0.000 1.010 74 V CB -0.332 31.644 31.823 0.254 0.000 0.988 74 V HN 0.830 nan 8.190 nan 0.000 0.478 75 F N 0.246 120.292 119.950 0.159 0.000 2.745 75 F HA 0.828 5.357 4.527 0.004 0.000 0.316 75 F C 0.611 176.583 175.800 0.287 0.000 1.155 75 F CA -0.433 57.662 58.000 0.158 0.000 0.937 75 F CB 1.446 40.484 39.000 0.064 0.000 1.361 75 F HN 0.831 nan 8.300 nan 0.000 0.472 76 G N 0.329 109.366 108.800 0.396 0.000 2.137 76 G HA2 -0.197 3.767 3.960 0.006 0.000 0.237 76 G HA3 -0.197 3.767 3.960 0.006 0.000 0.237 76 G C 0.527 175.491 174.900 0.108 0.000 1.002 76 G CA 0.594 45.851 45.100 0.262 0.000 0.702 76 G HN 1.978 nan 8.290 nan 0.000 0.515 77 V N -1.553 118.442 119.914 0.134 0.000 3.186 77 V HA 0.111 4.235 4.120 0.006 0.000 0.270 77 V C 2.437 178.556 176.094 0.041 0.000 1.149 77 V CA 1.942 64.292 62.300 0.084 0.000 1.160 77 V CB -0.262 31.625 31.823 0.107 0.000 0.758 77 V HN 0.785 nan 8.190 nan 0.000 0.516 78 L N 2.567 123.793 121.223 0.004 0.000 2.187 78 L HA -0.111 4.232 4.340 0.006 0.000 0.213 78 L C 2.647 179.495 176.870 -0.035 0.000 1.100 78 L CA 2.409 57.231 54.840 -0.030 0.000 0.765 78 L CB -0.859 41.113 42.059 -0.145 0.000 0.904 78 L HN 0.689 nan 8.230 nan 0.000 0.437 79 S N -1.608 114.062 115.700 -0.050 0.000 2.481 79 S HA -0.059 4.415 4.470 0.006 0.000 0.231 79 S C 1.736 176.320 174.600 -0.027 0.000 0.996 79 S CA 0.797 58.967 58.200 -0.051 0.000 0.942 79 S CB -0.726 62.430 63.200 -0.072 0.000 0.768 79 S HN 0.513 nan 8.310 nan 0.000 0.520 80 L N 0.508 121.725 121.223 -0.009 0.000 2.599 80 L HA 0.263 4.607 4.340 0.006 0.000 0.230 80 L C 2.027 178.901 176.870 0.008 0.000 1.141 80 L CA 0.178 55.018 54.840 0.000 0.000 0.877 80 L CB -0.359 41.707 42.059 0.012 0.000 1.009 80 L HN 0.307 nan 8.230 nan 0.000 0.447 81 L N -0.931 120.298 121.223 0.011 0.000 2.208 81 L HA -0.009 4.334 4.340 0.006 0.000 0.196 81 L C 2.525 179.401 176.870 0.009 0.000 1.130 81 L CA 1.724 56.574 54.840 0.017 0.000 0.791 81 L CB -0.491 41.587 42.059 0.031 0.000 0.969 81 L HN 0.358 nan 8.230 nan 0.000 0.468 82 T N -3.903 110.655 114.554 0.006 0.000 3.045 82 T HA 0.411 4.765 4.350 0.006 0.000 0.239 82 T C 1.192 175.886 174.700 -0.008 0.000 1.008 82 T CA 0.627 62.728 62.100 0.002 0.000 1.143 82 T CB 0.838 69.710 68.868 0.007 0.000 0.894 82 T HN 0.520 nan 8.240 nan 0.000 0.451 83 G N 2.223 111.012 108.800 -0.018 0.000 2.936 83 G HA2 -0.296 3.667 3.960 0.006 0.000 0.237 83 G HA3 -0.296 3.667 3.960 0.006 0.000 0.237 83 G C 0.589 175.471 174.900 -0.030 0.000 1.403 83 G CA 0.241 45.324 45.100 -0.028 0.000 1.011 83 G HN 0.425 nan 8.290 nan 0.000 0.568 84 N N 1.594 120.281 118.700 -0.022 0.000 2.135 84 N HA -0.016 4.728 4.740 0.006 0.000 0.186 84 N C 1.687 177.191 175.510 -0.010 0.000 1.027 84 N CA 1.560 54.600 53.050 -0.017 0.000 0.849 84 N CB -0.404 38.076 38.487 -0.012 0.000 1.002 84 N HN 0.746 nan 8.380 nan 0.000 0.425 85 K N 0.527 120.923 120.400 -0.006 0.000 2.732 85 K HA 0.085 4.408 4.320 0.006 0.000 0.206 85 K C -0.055 176.549 176.600 0.006 0.000 0.992 85 K CA 0.242 56.529 56.287 0.000 0.000 1.035 85 K CB -0.163 32.338 32.500 0.001 0.000 0.843 85 K HN -0.095 nan 8.250 nan 0.000 0.488 86 S N 0.745 116.447 115.700 0.002 0.000 2.566 86 S HA 0.158 4.632 4.470 0.006 0.000 0.273 86 S C -1.875 172.725 174.600 0.001 0.000 1.157 86 S CA -0.989 57.220 58.200 0.015 0.000 0.938 86 S CB 1.329 64.540 63.200 0.019 0.000 1.087 86 S HN 0.106 nan 8.310 nan 0.000 0.474 87 D N 2.970 123.386 120.400 0.026 0.000 2.193 87 D HA 0.315 4.959 4.640 0.006 0.000 0.244 87 D C 0.013 176.303 176.300 -0.017 0.000 1.064 87 D CA -0.546 53.460 54.000 0.010 0.000 0.845 87 D CB 0.868 41.691 40.800 0.038 0.000 1.148 87 D HN 0.361 nan 8.370 nan 0.000 0.464 88 R N 1.965 122.389 120.500 -0.127 0.000 2.500 88 R HA -0.058 4.285 4.340 0.006 0.000 0.281 88 R C 0.791 177.027 176.300 -0.106 0.000 0.953 88 R CA 0.444 56.386 56.100 -0.263 0.000 1.108 88 R CB -0.131 30.020 30.300 -0.249 0.000 0.901 88 R HN 0.558 nan 8.270 nan 0.000 0.410 89 F N -0.523 119.375 119.950 -0.086 0.000 2.717 89 F HA 0.281 4.811 4.527 0.004 0.000 0.297 89 F C 0.364 176.163 175.800 -0.001 0.000 1.113 89 F CA -0.802 57.136 58.000 -0.103 0.000 1.319 89 F CB -0.158 38.704 39.000 -0.230 0.000 1.097 89 F HN 0.270 nan 8.300 nan 0.000 0.595 90 Y N 0.720 120.979 120.300 -0.068 0.000 2.374 90 Y HA 0.308 4.861 4.550 0.004 0.000 0.322 90 Y C 0.254 176.297 175.900 0.238 0.000 1.275 90 Y CA -1.134 57.030 58.100 0.107 0.000 1.307 90 Y CB 0.681 39.171 38.460 0.050 0.000 1.282 90 Y HN -0.032 nan 8.280 nan 0.000 0.509 91 H N 0.921 120.094 119.070 0.171 0.000 2.504 91 H HA 0.602 5.161 4.556 0.006 0.000 0.322 91 H C -1.319 173.792 175.328 -0.361 0.000 1.055 91 H CA -0.910 55.100 56.048 -0.063 0.000 1.231 91 H CB 0.956 30.685 29.762 -0.055 0.000 1.417 91 H HN 0.788 nan 8.280 nan 0.000 0.472 92 A N 5.984 128.226 122.820 -0.962 0.000 2.249 92 A HA 0.493 4.817 4.320 0.006 0.000 0.314 92 A C -0.848 176.098 177.584 -1.062 0.000 1.290 92 A CA -0.526 50.787 52.037 -1.207 0.000 0.893 92 A CB 0.631 18.459 19.000 -1.953 0.000 1.165 92 A HN 0.451 nan 8.150 nan 0.000 0.530 93 V N 1.842 121.250 119.914 -0.843 0.000 2.735 93 V HA 0.632 4.755 4.120 0.006 0.000 0.310 93 V C 0.596 176.440 176.094 -0.418 0.000 1.061 93 V CA -0.525 61.393 62.300 -0.638 0.000 0.913 93 V CB 1.936 33.428 31.823 -0.552 0.000 1.005 93 V HN 1.121 nan 8.190 nan 0.000 0.428 94 A N 3.138 125.771 122.820 -0.311 0.000 2.444 94 A HA 0.319 4.643 4.320 0.006 0.000 0.287 94 A C 0.481 178.011 177.584 -0.089 0.000 1.195 94 A CA 0.016 51.940 52.037 -0.188 0.000 0.858 94 A CB -0.498 18.444 19.000 -0.097 0.000 1.117 94 A HN 0.838 nan 8.150 nan 0.000 0.521 95 F N 3.042 122.852 119.950 -0.233 0.000 2.407 95 F HA 0.048 4.579 4.527 0.007 0.000 0.299 95 F C 1.404 177.106 175.800 -0.163 0.000 1.097 95 F CA 1.746 59.625 58.000 -0.203 0.000 1.422 95 F CB 0.219 39.078 39.000 -0.236 0.000 1.067 95 F HN 0.597 nan 8.300 nan 0.000 0.539 96 T N -3.489 110.996 114.554 -0.115 0.000 2.812 96 T HA 0.486 4.840 4.350 0.006 0.000 0.294 96 T C -2.992 171.668 174.700 -0.066 0.000 1.159 96 T CA -2.382 59.632 62.100 -0.144 0.000 1.008 96 T CB 1.534 70.343 68.868 -0.098 0.000 1.289 96 T HN -0.396 nan 8.240 nan 0.000 0.514 97 P HA 0.357 nan 4.420 nan 0.000 0.264 97 P C -0.981 176.341 177.300 0.037 0.000 1.183 97 P CA -0.213 62.891 63.100 0.007 0.000 0.763 97 P CB 0.426 32.128 31.700 0.004 0.000 0.807 98 V N 3.764 123.734 119.914 0.094 0.000 2.823 98 V HA 0.377 4.500 4.120 0.006 0.000 0.312 98 V C -0.086 176.124 176.094 0.194 0.000 1.072 98 V CA -0.543 61.827 62.300 0.117 0.000 0.937 98 V CB 2.279 34.148 31.823 0.076 0.000 1.013 98 V HN 0.479 nan 8.190 nan 0.000 0.430 99 E N 4.068 124.369 120.200 0.168 0.000 2.248 99 E HA 0.754 5.107 4.350 0.006 0.000 0.267 99 E C -1.623 175.106 176.600 0.216 0.000 0.877 99 E CA -0.727 55.792 56.400 0.198 0.000 0.759 99 E CB 2.676 32.459 29.700 0.138 0.000 1.182 99 E HN 0.514 nan 8.360 nan 0.000 0.418 100 L N -0.748 120.640 121.223 0.275 0.000 2.568 100 L HA 0.612 4.956 4.340 0.006 0.000 0.257 100 L C -1.578 175.459 176.870 0.278 0.000 1.024 100 L CA -0.957 54.058 54.840 0.292 0.000 0.854 100 L CB 0.778 43.044 42.059 0.344 0.000 1.460 100 L HN 0.465 nan 8.230 nan 0.000 0.409 101 L N 1.008 122.394 121.223 0.272 0.000 2.331 101 L HA 0.983 5.327 4.340 0.006 0.000 0.268 101 L C 0.227 177.164 176.870 0.112 0.000 1.015 101 L CA -0.356 54.592 54.840 0.181 0.000 0.807 101 L CB 1.935 44.083 42.059 0.148 0.000 1.293 101 L HN 1.042 nan 8.230 nan 0.000 0.451 102 S N 0.034 115.727 115.700 -0.011 0.000 2.588 102 S HA 0.936 5.409 4.470 0.006 0.000 0.269 102 S C -1.375 173.113 174.600 -0.186 0.000 1.157 102 S CA -0.331 57.729 58.200 -0.234 0.000 0.824 102 S CB 2.101 65.069 63.200 -0.388 0.000 1.126 102 S HN 1.056 nan 8.310 nan 0.000 0.464 103 A N 1.014 123.681 122.820 -0.254 0.000 2.594 103 A HA 0.860 5.184 4.320 0.006 0.000 0.296 103 A C -3.423 174.064 177.584 -0.163 0.000 1.061 103 A CA -1.450 50.493 52.037 -0.156 0.000 0.689 103 A CB 0.950 19.886 19.000 -0.108 0.000 1.280 103 A HN 0.606 nan 8.150 nan 0.000 0.406 104 P HA 0.160 nan 4.420 nan 0.000 0.268 104 P C 1.087 178.338 177.300 -0.082 0.000 1.205 104 P CA -0.234 62.812 63.100 -0.089 0.000 0.771 104 P CB 0.473 32.139 31.700 -0.057 0.000 0.858 105 I N 3.493 124.017 120.570 -0.077 0.000 2.145 105 I HA -0.293 3.880 4.170 0.006 0.000 0.244 105 I C 1.910 178.000 176.117 -0.045 0.000 1.075 105 I CA 1.914 63.177 61.300 -0.061 0.000 1.332 105 I CB -0.769 37.201 38.000 -0.050 0.000 1.033 105 I HN 0.504 nan 8.210 nan 0.000 0.410 106 E N 0.604 120.781 120.200 -0.038 0.000 2.265 106 E HA -0.315 4.038 4.350 0.006 0.000 0.196 106 E C 1.939 178.521 176.600 -0.030 0.000 0.996 106 E CA 1.593 57.975 56.400 -0.029 0.000 0.832 106 E CB -0.835 28.851 29.700 -0.024 0.000 0.756 106 E HN 0.819 nan 8.360 nan 0.000 0.491 107 Q N 0.668 120.445 119.800 -0.037 0.000 2.123 107 Q HA -0.055 4.289 4.340 0.006 0.000 0.199 107 Q C 2.263 178.240 176.000 -0.038 0.000 0.966 107 Q CA 1.096 56.877 55.803 -0.037 0.000 0.845 107 Q CB 0.227 28.940 28.738 -0.042 0.000 0.907 107 Q HN 0.215 nan 8.270 nan 0.000 0.439 108 V N 1.369 121.257 119.914 -0.044 0.000 2.261 108 V HA -0.264 3.859 4.120 0.006 0.000 0.246 108 V C 1.875 177.951 176.094 -0.030 0.000 1.047 108 V CA 2.197 64.473 62.300 -0.040 0.000 1.015 108 V CB -0.484 31.313 31.823 -0.044 0.000 0.642 108 V HN 0.421 nan 8.190 nan 0.000 0.446 109 E N -0.584 119.601 120.200 -0.026 0.000 2.219 109 E HA -0.329 4.025 4.350 0.006 0.000 0.198 109 E C 2.154 178.743 176.600 -0.018 0.000 0.998 109 E CA 1.553 57.941 56.400 -0.019 0.000 0.818 109 E CB -0.092 29.598 29.700 -0.017 0.000 0.741 109 E HN 0.535 nan 8.360 nan 0.000 0.477 110 Q N 0.496 120.283 119.800 -0.021 0.000 2.008 110 Q HA -0.019 4.325 4.340 0.006 0.000 0.196 110 Q C 2.022 178.009 176.000 -0.020 0.000 0.973 110 Q CA 1.831 57.622 55.803 -0.019 0.000 0.826 110 Q CB -0.520 28.206 28.738 -0.020 0.000 0.894 110 Q HN 0.194 nan 8.270 nan 0.000 0.439 111 A N 0.682 123.487 122.820 -0.025 0.000 2.024 111 A HA -0.143 4.180 4.320 0.006 0.000 0.220 111 A C 1.927 179.496 177.584 -0.025 0.000 1.164 111 A CA 1.357 53.378 52.037 -0.027 0.000 0.643 111 A CB -0.734 18.246 19.000 -0.034 0.000 0.806 111 A HN 0.458 nan 8.150 nan 0.000 0.451 112 L N -0.189 121.020 121.223 -0.022 0.000 2.042 112 L HA -0.176 4.168 4.340 0.006 0.000 0.210 112 L C 2.421 179.283 176.870 -0.014 0.000 1.076 112 L CA 1.878 56.707 54.840 -0.018 0.000 0.749 112 L CB -1.119 40.931 42.059 -0.014 0.000 0.893 112 L HN 0.382 nan 8.230 nan 0.000 0.432 113 K N 0.008 120.399 120.400 -0.014 0.000 1.985 113 K HA -0.160 4.164 4.320 0.006 0.000 0.210 113 K C 1.820 178.413 176.600 -0.012 0.000 1.047 113 K CA 1.043 57.323 56.287 -0.012 0.000 0.932 113 K CB -0.399 32.094 32.500 -0.011 0.000 0.716 113 K HN 0.415 nan 8.250 nan 0.000 0.439 114 E N 1.081 121.273 120.200 -0.014 0.000 2.035 114 E HA -0.208 4.145 4.350 0.006 0.000 0.204 114 E C 0.915 177.506 176.600 -0.015 0.000 1.025 114 E CA 1.075 57.466 56.400 -0.015 0.000 0.835 114 E CB -0.535 29.155 29.700 -0.017 0.000 0.764 114 E HN 0.135 nan 8.360 nan 0.000 0.457 115 N N 1.408 120.098 118.700 -0.018 0.000 2.817 115 N HA 0.085 4.828 4.740 0.006 0.000 0.234 115 N C -2.054 173.446 175.510 -0.016 0.000 1.066 115 N CA -2.175 50.864 53.050 -0.018 0.000 0.926 115 N CB 0.978 39.451 38.487 -0.023 0.000 1.176 115 N HN -0.169 nan 8.380 nan 0.000 0.506 116 P HA -0.113 nan 4.420 nan 0.000 0.229 116 P C 0.329 177.623 177.300 -0.009 0.000 1.150 116 P CA 1.093 64.187 63.100 -0.009 0.000 0.765 116 P CB 0.656 32.352 31.700 -0.007 0.000 0.783 117 E N 0.003 120.196 120.200 -0.012 0.000 2.030 117 E HA -0.057 4.296 4.350 0.006 0.000 0.189 117 E C 2.075 178.666 176.600 -0.015 0.000 0.974 117 E CA 0.093 56.486 56.400 -0.012 0.000 0.807 117 E CB -0.798 28.895 29.700 -0.013 0.000 0.771 117 E HN 0.048 nan 8.360 nan 0.000 0.451 118 L N 1.752 122.961 121.223 -0.022 0.000 2.085 118 L HA -0.297 4.046 4.340 0.006 0.000 0.218 118 L C 2.359 179.216 176.870 -0.021 0.000 1.080 118 L CA 1.972 56.793 54.840 -0.031 0.000 0.776 118 L CB -1.016 41.019 42.059 -0.040 0.000 0.891 118 L HN 0.154 nan 8.230 nan 0.000 0.437 119 S N -0.421 115.270 115.700 -0.015 0.000 2.377 119 S HA -0.352 4.121 4.470 0.006 0.000 0.224 119 S C 2.079 176.679 174.600 -0.000 0.000 1.042 119 S CA 2.523 60.719 58.200 -0.007 0.000 1.086 119 S CB -0.404 62.793 63.200 -0.005 0.000 0.995 119 S HN 0.559 nan 8.310 nan 0.000 0.428 120 M N 1.073 120.673 119.600 -0.000 0.000 2.108 120 M HA -0.102 4.382 4.480 0.006 0.000 0.257 120 M C 1.764 178.070 176.300 0.009 0.000 1.071 120 M CA 1.669 56.972 55.300 0.005 0.000 1.093 120 M CB -0.700 31.902 32.600 0.003 0.000 1.345 120 M HN 0.446 nan 8.290 nan 0.000 0.403 121 L N -1.200 120.025 121.223 0.003 0.000 2.141 121 L HA -0.206 4.137 4.340 0.006 0.000 0.209 121 L C 2.418 179.303 176.870 0.025 0.000 1.094 121 L CA 0.847 55.692 54.840 0.008 0.000 0.763 121 L CB -0.694 41.358 42.059 -0.011 0.000 0.908 121 L HN 0.380 nan 8.230 nan 0.000 0.437 122 M N -0.722 118.889 119.600 0.020 0.000 2.099 122 M HA -0.185 4.298 4.480 0.006 0.000 0.262 122 M C 2.444 178.772 176.300 0.046 0.000 1.067 122 M CA 1.760 57.083 55.300 0.039 0.000 1.124 122 M CB -0.781 31.834 32.600 0.026 0.000 1.353 122 M HN 0.258 nan 8.290 nan 0.000 0.410 123 L N -0.266 120.976 121.223 0.032 0.000 2.043 123 L HA -0.278 4.065 4.340 0.006 0.000 0.212 123 L C 2.694 179.587 176.870 0.038 0.000 1.075 123 L CA 1.575 56.435 54.840 0.032 0.000 0.752 123 L CB -0.489 41.584 42.059 0.022 0.000 0.891 123 L HN 0.339 nan 8.230 nan 0.000 0.432 124 R N -0.885 119.637 120.500 0.037 0.000 2.090 124 R HA -0.055 4.289 4.340 0.006 0.000 0.228 124 R C 2.332 178.663 176.300 0.053 0.000 1.110 124 R CA 1.020 57.144 56.100 0.039 0.000 0.973 124 R CB -0.571 29.748 30.300 0.033 0.000 0.869 124 R HN 0.404 nan 8.270 nan 0.000 0.440 125 G N 1.082 109.925 108.800 0.072 0.000 2.394 125 G HA2 -0.193 3.771 3.960 0.006 0.000 0.215 125 G HA3 -0.193 3.771 3.960 0.006 0.000 0.215 125 G C 1.244 176.196 174.900 0.086 0.000 1.165 125 G CA 0.262 45.420 45.100 0.098 0.000 0.784 125 G HN 0.026 nan 8.290 nan 0.000 0.535 126 L N 1.524 122.795 121.223 0.080 0.000 2.083 126 L HA -0.035 4.309 4.340 0.006 0.000 0.209 126 L C 3.097 180.001 176.870 0.058 0.000 1.083 126 L CA 1.626 56.510 54.840 0.074 0.000 0.752 126 L CB -0.756 41.343 42.059 0.067 0.000 0.899 126 L HN 0.160 nan 8.230 nan 0.000 0.433 127 S N -1.477 114.252 115.700 0.048 0.000 2.368 127 S HA -0.205 4.268 4.470 0.006 0.000 0.225 127 S C 2.185 176.805 174.600 0.033 0.000 1.030 127 S CA 1.444 59.667 58.200 0.037 0.000 0.999 127 S CB -0.393 62.825 63.200 0.030 0.000 0.844 127 S HN 0.535 nan 8.310 nan 0.000 0.459 128 S N 1.307 117.028 115.700 0.035 0.000 2.383 128 S HA -0.056 4.417 4.470 0.006 0.000 0.227 128 S C 2.026 176.640 174.600 0.023 0.000 1.026 128 S CA 0.562 58.777 58.200 0.025 0.000 0.981 128 S CB -0.169 63.046 63.200 0.025 0.000 0.818 128 S HN 0.279 nan 8.310 nan 0.000 0.472 129 R N 0.925 121.448 120.500 0.038 0.000 2.073 129 R HA 0.027 4.370 4.340 0.006 0.000 0.234 129 R C 2.285 178.607 176.300 0.036 0.000 1.134 129 R CA 1.517 57.641 56.100 0.040 0.000 0.952 129 R CB -1.205 29.135 30.300 0.067 0.000 0.850 129 R HN 0.517 nan 8.270 nan 0.000 0.433 130 I N 1.074 121.669 120.570 0.041 0.000 2.118 130 I HA -0.326 3.847 4.170 0.006 0.000 0.241 130 I C 2.414 178.548 176.117 0.028 0.000 1.070 130 I CA 1.435 62.758 61.300 0.039 0.000 1.327 130 I CB -0.381 37.642 38.000 0.038 0.000 1.034 130 I HN 0.094 nan 8.210 nan 0.000 0.405 131 L N -0.103 121.133 121.223 0.021 0.000 2.083 131 L HA -0.244 4.099 4.340 0.006 0.000 0.209 131 L C 2.681 179.557 176.870 0.010 0.000 1.083 131 L CA 1.404 56.253 54.840 0.014 0.000 0.752 131 L CB -0.630 41.435 42.059 0.010 0.000 0.899 131 L HN 0.333 nan 8.230 nan 0.000 0.433 132 Q N -0.581 119.222 119.800 0.005 0.000 2.050 132 Q HA -0.181 4.163 4.340 0.006 0.000 0.202 132 Q C 2.196 178.201 176.000 0.009 0.000 0.980 132 Q CA 2.109 57.910 55.803 -0.003 0.000 0.840 132 Q CB -0.324 28.403 28.738 -0.018 0.000 0.898 132 Q HN 0.508 nan 8.270 nan 0.000 0.424 133 T N 1.129 115.692 114.554 0.015 0.000 2.746 133 T HA -0.171 4.183 4.350 0.006 0.000 0.267 133 T C 1.495 176.209 174.700 0.022 0.000 1.039 133 T CA 1.450 63.562 62.100 0.020 0.000 1.142 133 T CB -0.206 68.681 68.868 0.031 0.000 0.866 133 T HN 0.338 nan 8.240 nan 0.000 0.444 134 E N 0.484 120.697 120.200 0.021 0.000 2.153 134 E HA -0.098 4.256 4.350 0.006 0.000 0.194 134 E C 2.046 178.657 176.600 0.018 0.000 0.988 134 E CA 0.958 57.369 56.400 0.018 0.000 0.811 134 E CB -0.229 29.480 29.700 0.016 0.000 0.746 134 E HN 0.323 nan 8.360 nan 0.000 0.466 135 M N -0.009 119.603 119.600 0.021 0.000 2.296 135 M HA -0.079 4.404 4.480 0.006 0.000 0.265 135 M C 1.785 178.113 176.300 0.047 0.000 1.064 135 M CA 1.269 56.586 55.300 0.028 0.000 1.109 135 M CB 0.182 32.795 32.600 0.021 0.000 1.396 135 M HN 0.024 nan 8.290 nan 0.000 0.430 136 M N -0.300 119.328 119.600 0.046 0.000 2.254 136 M HA -0.063 4.421 4.480 0.006 0.000 0.265 136 M C 1.886 178.207 176.300 0.036 0.000 1.066 136 M CA 1.033 56.367 55.300 0.057 0.000 1.123 136 M CB -0.810 31.818 32.600 0.047 0.000 1.388 136 M HN 0.276 nan 8.290 nan 0.000 0.425 137 I N 0.195 120.777 120.570 0.020 0.000 2.208 137 I HA -0.283 3.890 4.170 0.006 0.000 0.245 137 I C 1.985 178.098 176.117 -0.007 0.000 1.097 137 I CA 1.549 62.852 61.300 0.005 0.000 1.363 137 I CB -1.230 36.772 38.000 0.003 0.000 1.051 137 I HN 0.396 nan 8.210 nan 0.000 0.413 138 E N 0.273 120.473 120.200 -0.000 0.000 2.150 138 E HA -0.140 4.213 4.350 0.006 0.000 0.193 138 E C 2.127 178.721 176.600 -0.009 0.000 0.985 138 E CA 1.490 57.868 56.400 -0.036 0.000 0.814 138 E CB -0.069 29.629 29.700 -0.004 0.000 0.752 138 E HN 0.452 nan 8.360 nan 0.000 0.466 139 T N 1.569 116.187 114.554 0.108 0.000 2.701 139 T HA -0.089 4.265 4.350 0.006 0.000 0.263 139 T C 1.886 176.703 174.700 0.194 0.000 1.040 139 T CA 0.782 63.021 62.100 0.232 0.000 1.147 139 T CB -0.164 68.815 68.868 0.184 0.000 0.865 139 T HN 0.092 nan 8.240 nan 0.000 0.426 140 L N 0.790 122.053 121.223 0.066 0.000 2.353 140 L HA -0.015 4.329 4.340 0.006 0.000 0.220 140 L C 2.758 179.632 176.870 0.007 0.000 1.133 140 L CA 0.621 55.476 54.840 0.025 0.000 0.798 140 L CB -0.526 41.528 42.059 -0.008 0.000 0.922 140 L HN 0.238 nan 8.230 nan 0.000 0.445 141 A N -1.441 121.349 122.820 -0.051 0.000 2.067 141 A HA -0.071 4.252 4.320 0.006 0.000 0.217 141 A C 0.572 178.076 177.584 -0.132 0.000 1.156 141 A CA 0.154 52.124 52.037 -0.113 0.000 0.683 141 A CB -0.634 18.269 19.000 -0.162 0.000 0.808 141 A HN 0.368 nan 8.150 nan 0.000 0.455 142 H N 0.081 119.151 119.070 0.000 0.000 3.034 142 H HA 0.114 4.675 4.556 0.007 0.000 0.324 142 H C 1.325 176.650 175.328 -0.004 0.000 1.015 142 H CA 0.445 56.494 56.048 0.000 0.000 1.429 142 H CB 0.569 30.334 29.762 0.004 0.000 1.429 142 H HN 0.326 nan 8.280 nan 0.000 0.585 143 R N 1.766 122.324 120.500 0.097 0.000 2.115 143 R HA -0.065 4.278 4.340 0.006 0.000 0.226 143 R C 0.289 176.622 176.300 0.055 0.000 1.100 143 R CA 0.745 56.878 56.100 0.055 0.000 0.980 143 R CB 0.177 30.496 30.300 0.032 0.000 0.875 143 R HN 0.643 nan 8.270 nan 0.000 0.445 144 D N 1.164 121.607 120.400 0.072 0.000 2.336 144 D HA 0.005 4.649 4.640 0.006 0.000 0.249 144 D C 1.064 177.377 176.300 0.023 0.000 1.213 144 D CA -0.066 53.956 54.000 0.036 0.000 0.870 144 D CB 0.954 41.770 40.800 0.027 0.000 1.076 144 D HN -0.056 nan 8.370 nan 0.000 0.483 145 M N 3.169 122.775 119.600 0.009 0.000 2.202 145 M HA -0.101 4.382 4.480 0.006 0.000 0.262 145 M C 1.996 178.285 176.300 -0.017 0.000 1.063 145 M CA 1.073 56.372 55.300 -0.003 0.000 1.097 145 M CB -0.937 31.657 32.600 -0.009 0.000 1.382 145 M HN 0.583 nan 8.290 nan 0.000 0.413 146 G N -0.512 108.276 108.800 -0.021 0.000 2.459 146 G HA2 -0.218 3.746 3.960 0.006 0.000 0.217 146 G HA3 -0.218 3.746 3.960 0.006 0.000 0.217 146 G C 1.660 176.525 174.900 -0.057 0.000 1.183 146 G CA 1.307 46.388 45.100 -0.032 0.000 0.776 146 G HN 0.483 nan 8.290 nan 0.000 0.552 147 S N -0.100 115.549 115.700 -0.086 0.000 2.382 147 S HA -0.088 4.385 4.470 0.006 0.000 0.228 147 S C 2.224 176.654 174.600 -0.283 0.000 1.027 147 S CA 1.141 59.219 58.200 -0.204 0.000 0.991 147 S CB -0.213 62.834 63.200 -0.254 0.000 0.823 147 S HN 0.480 nan 8.310 nan 0.000 0.469 148 R N 0.684 121.101 120.500 -0.139 0.000 2.127 148 R HA -0.095 4.249 4.340 0.006 0.000 0.238 148 R C 2.261 178.566 176.300 0.008 0.000 1.134 148 R CA 1.179 57.259 56.100 -0.034 0.000 0.975 148 R CB -0.320 30.008 30.300 0.046 0.000 0.865 148 R HN 0.378 nan 8.270 nan 0.000 0.447 149 L N 0.212 121.435 121.223 -0.000 0.000 2.095 149 L HA -0.045 4.298 4.340 0.006 0.000 0.204 149 L C 1.986 178.896 176.870 0.067 0.000 1.080 149 L CA 1.370 56.248 54.840 0.064 0.000 0.759 149 L CB -0.368 41.705 42.059 0.023 0.000 0.914 149 L HN -0.047 nan 8.230 nan 0.000 0.439 150 V N -0.390 119.517 119.914 -0.012 0.000 2.490 150 V HA -0.262 3.862 4.120 0.006 0.000 0.250 150 V C 2.843 178.920 176.094 -0.028 0.000 1.061 150 V CA 1.826 64.107 62.300 -0.032 0.000 1.064 150 V CB -0.697 31.089 31.823 -0.062 0.000 0.670 150 V HN 0.736 nan 8.190 nan 0.000 0.461 151 S N -0.498 115.180 115.700 -0.036 0.000 2.395 151 S HA -0.171 4.303 4.470 0.006 0.000 0.225 151 S C 1.963 176.617 174.600 0.091 0.000 1.027 151 S CA 1.242 59.443 58.200 0.001 0.000 0.965 151 S CB -0.460 62.720 63.200 -0.033 0.000 0.812 151 S HN 0.541 nan 8.310 nan 0.000 0.482 152 F N 2.242 122.175 119.950 -0.028 0.000 2.216 152 F HA 0.136 4.666 4.527 0.005 0.000 0.300 152 F C 1.721 177.514 175.800 -0.012 0.000 1.085 152 F CA 1.172 59.162 58.000 -0.016 0.000 1.326 152 F CB -0.387 38.599 39.000 -0.024 0.000 1.027 152 F HN 0.214 nan 8.300 nan 0.000 0.497 153 L N -0.647 120.494 121.223 -0.137 0.000 2.109 153 L HA -0.181 4.163 4.340 0.006 0.000 0.207 153 L C 2.450 179.217 176.870 -0.172 0.000 1.086 153 L CA 0.788 55.493 54.840 -0.226 0.000 0.760 153 L CB -0.687 41.310 42.059 -0.102 0.000 0.910 153 L HN 0.180 nan 8.230 nan 0.000 0.437 154 L N -0.278 120.885 121.223 -0.100 0.000 2.046 154 L HA -0.250 4.094 4.340 0.006 0.000 0.208 154 L C 2.511 179.328 176.870 -0.088 0.000 1.077 154 L CA 1.398 56.194 54.840 -0.073 0.000 0.747 154 L CB -0.433 41.603 42.059 -0.039 0.000 0.896 154 L HN 0.197 nan 8.230 nan 0.000 0.432 155 I N -0.155 120.357 120.570 -0.096 0.000 2.118 155 I HA -0.365 3.808 4.170 0.006 0.000 0.241 155 I C 2.485 178.516 176.117 -0.143 0.000 1.070 155 I CA 1.591 62.830 61.300 -0.102 0.000 1.327 155 I CB -0.335 37.627 38.000 -0.062 0.000 1.034 155 I HN 0.239 nan 8.210 nan 0.000 0.405 156 L N -0.266 120.826 121.223 -0.218 0.000 2.079 156 L HA -0.282 4.062 4.340 0.006 0.000 0.210 156 L C 2.781 179.635 176.870 -0.027 0.000 1.081 156 L CA 1.278 56.063 54.840 -0.092 0.000 0.752 156 L CB -0.810 41.092 42.059 -0.262 0.000 0.896 156 L HN 0.449 nan 8.230 nan 0.000 0.433 157 C N 0.291 119.543 119.300 -0.079 0.000 2.413 157 C HA -0.180 4.283 4.460 0.006 0.000 0.276 157 C C 2.930 177.880 174.990 -0.067 0.000 1.248 157 C CA 1.419 60.404 59.018 -0.055 0.000 1.742 157 C CB -0.984 26.721 27.740 -0.059 0.000 2.017 157 C HN 0.590 nan 8.230 nan 0.000 0.481 158 R N 0.486 120.929 120.500 -0.095 0.000 2.161 158 R HA 0.033 4.377 4.340 0.006 0.000 0.213 158 R C 1.298 177.482 176.300 -0.193 0.000 1.055 158 R CA 1.632 57.665 56.100 -0.112 0.000 0.996 158 R CB -0.493 29.752 30.300 -0.092 0.000 0.901 158 R HN 0.326 nan 8.270 nan 0.000 0.456 159 D N 0.160 120.383 120.400 -0.295 0.000 2.162 159 D HA -0.018 4.625 4.640 0.006 0.000 0.203 159 D C 0.388 176.152 176.300 -0.893 0.000 0.967 159 D CA 1.105 54.715 54.000 -0.649 0.000 0.840 159 D CB 0.187 40.454 40.800 -0.888 0.000 0.972 159 D HN 0.303 nan 8.370 nan 0.000 0.482 160 F N -0.321 119.581 119.950 -0.080 0.000 2.817 160 F HA 0.354 4.885 4.527 0.006 0.000 0.319 160 F C 1.176 176.945 175.800 -0.052 0.000 1.136 160 F CA -0.725 57.239 58.000 -0.061 0.000 1.177 160 F CB 0.463 39.425 39.000 -0.063 0.000 1.088 160 F HN -0.262 nan 8.300 nan 0.000 0.520 161 G N 0.772 109.592 108.800 0.033 0.000 2.527 161 G HA2 0.456 4.420 3.960 0.006 0.000 0.248 161 G HA3 0.456 4.420 3.960 0.006 0.000 0.248 161 G C -0.912 173.997 174.900 0.016 0.000 1.231 161 G CA -0.110 44.999 45.100 0.015 0.000 0.838 161 G HN -0.005 nan 8.290 nan 0.000 0.570 162 V N 3.642 123.564 119.914 0.013 0.000 2.655 162 V HA 0.292 4.416 4.120 0.006 0.000 0.301 162 V C -2.201 173.897 176.094 0.006 0.000 1.082 162 V CA -1.159 61.148 62.300 0.012 0.000 0.899 162 V CB 2.579 34.414 31.823 0.020 0.000 1.014 162 V HN 0.647 nan 8.190 nan 0.000 0.429 163 P HA 0.190 nan 4.420 nan 0.000 0.267 163 P C -0.709 176.595 177.300 0.008 0.000 1.200 163 P CA 0.040 63.143 63.100 0.004 0.000 0.772 163 P CB 0.478 32.180 31.700 0.003 0.000 0.855 164 C N 2.138 121.446 119.300 0.012 0.000 2.880 164 C HA 0.595 5.058 4.460 0.006 0.000 0.320 164 C C 1.774 176.779 174.990 0.024 0.000 1.176 164 C CA 0.098 59.127 59.018 0.018 0.000 1.390 164 C CB 0.792 28.548 27.740 0.026 0.000 1.846 164 C HN 0.737 nan 8.230 nan 0.000 0.478 165 A N 2.098 124.929 122.820 0.018 0.000 2.032 165 A HA -0.159 4.164 4.320 0.006 0.000 0.221 165 A C 1.183 178.785 177.584 0.031 0.000 1.165 165 A CA 2.636 54.682 52.037 0.015 0.000 0.645 165 A CB -0.359 18.643 19.000 0.004 0.000 0.807 165 A HN 0.942 nan 8.150 nan 0.000 0.453 166 D N -2.839 117.601 120.400 0.067 0.000 2.379 166 D HA 0.407 5.051 4.640 0.006 0.000 0.208 166 D C 1.181 177.619 176.300 0.230 0.000 1.065 166 D CA 1.152 55.244 54.000 0.152 0.000 0.848 166 D CB 0.731 41.682 40.800 0.252 0.000 0.949 166 D HN 0.543 nan 8.370 nan 0.000 0.509 167 G N 0.160 109.025 108.800 0.109 0.000 1.930 167 G HA2 -0.032 3.931 3.960 0.006 0.000 0.054 167 G HA3 -0.032 3.931 3.960 0.006 0.000 0.054 167 G C -1.223 173.693 174.900 0.027 0.000 0.902 167 G CA -0.712 44.432 45.100 0.073 0.000 1.168 167 G HN 0.083 nan 8.290 nan 0.000 0.383 168 I N 1.813 122.384 120.570 0.000 0.000 2.478 168 I HA 0.450 4.623 4.170 0.006 0.000 0.287 168 I C -0.581 175.519 176.117 -0.029 0.000 1.042 168 I CA -0.540 60.752 61.300 -0.013 0.000 1.067 168 I CB 2.397 40.386 38.000 -0.020 0.000 1.233 168 I HN 0.307 nan 8.210 nan 0.000 0.431 169 T N 6.962 121.508 114.554 -0.014 0.000 2.743 169 T HA 0.465 4.819 4.350 0.006 0.000 0.293 169 T C 0.245 174.946 174.700 0.002 0.000 0.945 169 T CA -0.268 61.825 62.100 -0.013 0.000 1.030 169 T CB 0.451 69.319 68.868 -0.000 0.000 0.912 169 T HN 0.268 nan 8.240 nan 0.000 0.483 170 I N 3.366 123.933 120.570 -0.006 0.000 2.505 170 I HA 0.038 4.211 4.170 0.006 0.000 0.287 170 I C 0.753 176.883 176.117 0.022 0.000 1.104 170 I CA -0.115 61.196 61.300 0.019 0.000 1.387 170 I CB 0.327 38.316 38.000 -0.018 0.000 1.404 170 I HN 0.517 nan 8.210 nan 0.000 0.528 171 D N 8.708 129.142 120.400 0.057 0.000 2.713 171 D HA 0.394 5.038 4.640 0.006 0.000 0.229 171 D C -0.769 175.520 176.300 -0.018 0.000 1.136 171 D CA 0.218 54.238 54.000 0.033 0.000 1.010 171 D CB -0.175 40.662 40.800 0.062 0.000 1.084 171 D HN 0.323 nan 8.370 nan 0.000 0.495 172 L N 1.383 122.580 121.223 -0.043 0.000 2.549 172 L HA 0.283 4.626 4.340 0.006 0.000 0.259 172 L C -0.083 176.754 176.870 -0.053 0.000 0.934 172 L CA -0.948 53.844 54.840 -0.081 0.000 0.865 172 L CB 2.267 44.257 42.059 -0.115 0.000 1.352 172 L HN -0.186 nan 8.230 nan 0.000 0.410 173 K N 3.856 124.195 120.400 -0.101 0.000 2.378 173 K HA 0.381 4.704 4.320 0.006 0.000 0.288 173 K C -0.939 175.626 176.600 -0.058 0.000 1.057 173 K CA 0.040 56.271 56.287 -0.093 0.000 0.971 173 K CB 0.553 32.963 32.500 -0.149 0.000 0.975 173 K HN 0.390 nan 8.250 nan 0.000 0.475 174 L N 3.532 124.775 121.223 0.032 0.000 2.324 174 L HA 0.146 4.489 4.340 0.006 0.000 0.274 174 L C 0.262 177.215 176.870 0.138 0.000 1.012 174 L CA -0.570 54.350 54.840 0.134 0.000 0.859 174 L CB 1.422 43.566 42.059 0.141 0.000 1.224 174 L HN 0.679 nan 8.230 nan 0.000 0.429 175 S N 0.001 115.774 115.700 0.121 0.000 2.592 175 S HA 0.175 4.649 4.470 0.006 0.000 0.271 175 S C 1.102 175.844 174.600 0.237 0.000 1.326 175 S CA -0.500 57.768 58.200 0.114 0.000 1.024 175 S CB 0.713 63.934 63.200 0.036 0.000 0.921 175 S HN 0.620 nan 8.310 nan 0.000 0.527 176 H N 0.321 119.411 119.070 0.033 0.000 2.422 176 H HA -0.157 4.402 4.556 0.006 0.000 0.298 176 H C 2.213 177.558 175.328 0.028 0.000 1.098 176 H CA 1.554 57.621 56.048 0.032 0.000 1.315 176 H CB 0.010 29.782 29.762 0.018 0.000 1.382 176 H HN 0.714 nan 8.280 nan 0.000 0.523 177 Q N 1.496 121.388 119.800 0.153 0.000 2.050 177 Q HA -0.118 4.225 4.340 0.006 0.000 0.202 177 Q C 2.474 178.524 176.000 0.083 0.000 0.980 177 Q CA 1.740 57.596 55.803 0.090 0.000 0.840 177 Q CB -0.385 28.389 28.738 0.060 0.000 0.898 177 Q HN 0.412 nan 8.270 nan 0.000 0.424 178 A N 0.124 123.018 122.820 0.122 0.000 1.940 178 A HA -0.153 4.170 4.320 0.006 0.000 0.219 178 A C 2.168 179.795 177.584 0.071 0.000 1.176 178 A CA 1.606 53.730 52.037 0.145 0.000 0.631 178 A CB -0.771 18.429 19.000 0.333 0.000 0.814 178 A HN 0.500 nan 8.150 nan 0.000 0.446 179 I N -0.350 120.279 120.570 0.098 0.000 2.252 179 I HA -0.253 3.920 4.170 0.006 0.000 0.245 179 I C 2.963 179.017 176.117 -0.105 0.000 1.102 179 I CA 0.974 62.296 61.300 0.037 0.000 1.385 179 I CB -0.313 37.751 38.000 0.106 0.000 1.064 179 I HN 0.345 nan 8.210 nan 0.000 0.414 180 A N 0.428 123.226 122.820 -0.037 0.000 1.908 180 A HA -0.249 4.075 4.320 0.006 0.000 0.218 180 A C 2.179 179.709 177.584 -0.090 0.000 1.181 180 A CA 1.838 53.841 52.037 -0.057 0.000 0.627 180 A CB -0.619 18.377 19.000 -0.007 0.000 0.818 180 A HN 0.479 nan 8.150 nan 0.000 0.445 181 E N -0.785 119.371 120.200 -0.073 0.000 2.347 181 E HA 0.043 4.396 4.350 0.006 0.000 0.196 181 E C 1.889 178.400 176.600 -0.149 0.000 1.008 181 E CA 0.624 56.981 56.400 -0.072 0.000 0.852 181 E CB -0.117 29.565 29.700 -0.030 0.000 0.783 181 E HN 0.646 nan 8.360 nan 0.000 0.505 182 A N 1.072 123.731 122.820 -0.269 0.000 2.115 182 A HA 0.091 4.415 4.320 0.006 0.000 0.211 182 A C 1.883 179.166 177.584 -0.501 0.000 1.169 182 A CA -0.035 51.750 52.037 -0.421 0.000 0.787 182 A CB -0.093 18.529 19.000 -0.630 0.000 0.858 182 A HN 0.301 nan 8.150 nan 0.000 0.474 183 I N -4.963 115.337 120.570 -0.451 0.000 3.927 183 I HA 0.533 4.707 4.170 0.006 0.000 0.332 183 I C 0.922 176.940 176.117 -0.165 0.000 1.485 183 I CA 0.292 61.392 61.300 -0.333 0.000 1.131 183 I CB 0.130 37.927 38.000 -0.339 0.000 1.092 183 I HN 0.236 nan 8.210 nan 0.000 0.410 184 G N 1.572 110.292 108.800 -0.133 0.000 2.221 184 G HA2 -0.294 3.670 3.960 0.006 0.000 0.265 184 G HA3 -0.294 3.670 3.960 0.006 0.000 0.265 184 G C 0.082 174.945 174.900 -0.060 0.000 1.041 184 G CA 0.604 45.658 45.100 -0.075 0.000 0.807 184 G HN 0.625 nan 8.290 nan 0.000 0.502 185 S N -1.572 114.088 115.700 -0.067 0.000 2.841 185 S HA 0.933 5.407 4.470 0.006 0.000 0.274 185 S C 0.528 175.109 174.600 -0.032 0.000 1.044 185 S CA 0.916 59.089 58.200 -0.046 0.000 0.952 185 S CB 1.527 64.696 63.200 -0.051 0.000 1.331 185 S HN 1.473 nan 8.310 nan 0.000 0.610 186 T N -1.393 113.150 114.554 -0.019 0.000 2.901 186 T HA 0.480 4.833 4.350 0.006 0.000 0.293 186 T C 0.757 175.464 174.700 0.012 0.000 1.084 186 T CA -0.756 61.342 62.100 -0.004 0.000 1.008 186 T CB 1.524 70.391 68.868 -0.001 0.000 1.170 186 T HN 0.593 nan 8.240 nan 0.000 0.509 187 R N 0.230 120.749 120.500 0.032 0.000 2.097 187 R HA -0.107 4.236 4.340 0.006 0.000 0.236 187 R C 2.041 178.381 176.300 0.068 0.000 1.135 187 R CA 2.141 58.282 56.100 0.068 0.000 0.934 187 R CB -0.992 29.349 30.300 0.069 0.000 0.846 187 R HN 0.603 nan 8.270 nan 0.000 0.431 188 V N 0.606 120.547 119.914 0.045 0.000 2.250 188 V HA -0.320 3.804 4.120 0.006 0.000 0.250 188 V C 2.360 178.470 176.094 0.025 0.000 1.060 188 V CA 2.526 64.849 62.300 0.039 0.000 1.030 188 V CB -0.786 31.051 31.823 0.023 0.000 0.643 188 V HN 0.528 nan 8.190 nan 0.000 0.445 189 T N -0.306 114.254 114.554 0.009 0.000 2.788 189 T HA -0.146 4.207 4.350 0.006 0.000 0.268 189 T C 1.910 176.596 174.700 -0.023 0.000 1.044 189 T CA 1.562 63.658 62.100 -0.006 0.000 1.139 189 T CB -0.208 68.653 68.868 -0.012 0.000 0.867 189 T HN 0.289 nan 8.240 nan 0.000 0.454 190 V N 1.555 121.452 119.914 -0.028 0.000 2.407 190 V HA -0.187 3.937 4.120 0.006 0.000 0.248 190 V C 2.747 178.746 176.094 -0.159 0.000 1.055 190 V CA 1.931 64.182 62.300 -0.083 0.000 1.049 190 V CB -1.109 30.670 31.823 -0.073 0.000 0.662 190 V HN 0.528 nan 8.190 nan 0.000 0.455 191 T N -0.359 114.153 114.554 -0.070 0.000 2.708 191 T HA -0.242 4.112 4.350 0.006 0.000 0.266 191 T C 2.048 176.727 174.700 -0.034 0.000 1.037 191 T CA 1.884 63.965 62.100 -0.032 0.000 1.146 191 T CB -0.267 68.709 68.868 0.181 0.000 0.865 191 T HN 0.426 nan 8.240 nan 0.000 0.435 192 R N 0.618 121.110 120.500 -0.012 0.000 2.083 192 R HA -0.041 4.303 4.340 0.006 0.000 0.237 192 R C 2.373 178.657 176.300 -0.026 0.000 1.137 192 R CA 1.296 57.389 56.100 -0.010 0.000 0.951 192 R CB -0.458 29.840 30.300 -0.004 0.000 0.851 192 R HN 0.365 nan 8.270 nan 0.000 0.434 193 L N 0.557 121.754 121.223 -0.043 0.000 2.046 193 L HA -0.181 4.162 4.340 0.006 0.000 0.208 193 L C 2.485 179.323 176.870 -0.053 0.000 1.077 193 L CA 1.096 55.910 54.840 -0.043 0.000 0.747 193 L CB -0.396 41.637 42.059 -0.044 0.000 0.896 193 L HN 0.275 nan 8.230 nan 0.000 0.432 194 L N -0.457 120.709 121.223 -0.094 0.000 2.131 194 L HA -0.136 4.207 4.340 0.006 0.000 0.210 194 L C 2.611 179.455 176.870 -0.044 0.000 1.092 194 L CA 1.289 56.072 54.840 -0.095 0.000 0.759 194 L CB -0.984 40.957 42.059 -0.195 0.000 0.903 194 L HN 0.329 nan 8.230 nan 0.000 0.435 195 G N -0.742 108.041 108.800 -0.029 0.000 2.394 195 G HA2 -0.218 3.745 3.960 0.006 0.000 0.215 195 G HA3 -0.218 3.745 3.960 0.006 0.000 0.215 195 G C 1.130 176.031 174.900 0.002 0.000 1.165 195 G CA 0.525 45.625 45.100 0.000 0.000 0.784 195 G HN 0.252 nan 8.290 nan 0.000 0.535 196 D N 0.680 121.076 120.400 -0.006 0.000 2.104 196 D HA -0.092 4.552 4.640 0.006 0.000 0.194 196 D C 2.617 178.917 176.300 0.000 0.000 0.994 196 D CA 0.593 54.591 54.000 -0.003 0.000 0.830 196 D CB -0.282 40.513 40.800 -0.008 0.000 0.959 196 D HN 0.274 nan 8.370 nan 0.000 0.452 197 L N 0.182 121.401 121.223 -0.006 0.000 2.093 197 L HA -0.111 4.232 4.340 0.006 0.000 0.208 197 L C 2.599 179.479 176.870 0.015 0.000 1.085 197 L CA 1.002 55.842 54.840 -0.001 0.000 0.755 197 L CB -0.182 41.869 42.059 -0.014 0.000 0.904 197 L HN -0.043 nan 8.230 nan 0.000 0.435 198 R N -0.087 120.422 120.500 0.016 0.000 2.092 198 R HA -0.146 4.197 4.340 0.006 0.000 0.231 198 R C 2.161 178.483 176.300 0.037 0.000 1.119 198 R CA 1.186 57.306 56.100 0.035 0.000 0.970 198 R CB -0.175 30.145 30.300 0.033 0.000 0.864 198 R HN 0.422 nan 8.270 nan 0.000 0.440 199 E N 0.844 121.059 120.200 0.025 0.000 2.085 199 E HA -0.180 4.174 4.350 0.006 0.000 0.194 199 E C 1.373 177.986 176.600 0.023 0.000 0.994 199 E CA 1.167 57.580 56.400 0.022 0.000 0.801 199 E CB 0.053 29.762 29.700 0.015 0.000 0.743 199 E HN 0.241 nan 8.360 nan 0.000 0.453 200 K N 0.713 121.126 120.400 0.022 0.000 2.616 200 K HA -0.038 4.286 4.320 0.006 0.000 0.192 200 K C 0.060 176.683 176.600 0.037 0.000 1.031 200 K CA 0.331 56.632 56.287 0.023 0.000 1.004 200 K CB 0.016 32.527 32.500 0.018 0.000 0.810 200 K HN 0.058 nan 8.250 nan 0.000 0.497 201 K N -0.782 119.649 120.400 0.052 0.000 3.088 201 K HA -0.235 4.088 4.320 0.006 0.000 0.273 201 K C 0.656 177.351 176.600 0.160 0.000 1.111 201 K CA 0.894 57.231 56.287 0.084 0.000 0.803 201 K CB -1.368 31.150 32.500 0.030 0.000 1.226 201 K HN 0.287 nan 8.250 nan 0.000 0.485 202 M N -0.077 119.595 119.600 0.120 0.000 2.435 202 M HA 0.103 4.587 4.480 0.006 0.000 0.265 202 M C 1.168 177.513 176.300 0.076 0.000 1.104 202 M CA 0.835 56.201 55.300 0.109 0.000 1.140 202 M CB 0.229 32.854 32.600 0.041 0.000 1.372 202 M HN 0.336 nan 8.290 nan 0.000 0.456 203 I N -4.140 116.448 120.570 0.029 0.000 3.145 203 I HA 0.637 4.811 4.170 0.006 0.000 0.313 203 I C -0.831 175.240 176.117 -0.077 0.000 1.122 203 I CA -0.821 60.392 61.300 -0.144 0.000 0.987 203 I CB 2.338 40.277 38.000 -0.101 0.000 1.236 203 I HN -0.322 nan 8.210 nan 0.000 0.453 204 S N 2.676 118.269 115.700 -0.179 0.000 2.570 204 S HA 0.737 5.210 4.470 0.006 0.000 0.286 204 S C -0.700 173.903 174.600 0.004 0.000 1.099 204 S CA -0.617 57.591 58.200 0.014 0.000 0.913 204 S CB 1.870 65.141 63.200 0.118 0.000 1.085 204 S HN 0.491 nan 8.310 nan 0.000 0.480 205 I N 2.286 122.893 120.570 0.061 0.000 2.499 205 I HA 0.391 4.564 4.170 0.006 0.000 0.288 205 I C -1.060 175.131 176.117 0.123 0.000 1.048 205 I CA -0.507 60.835 61.300 0.070 0.000 1.062 205 I CB 1.907 39.941 38.000 0.058 0.000 1.238 205 I HN 0.643 nan 8.210 nan 0.000 0.426 206 H N 6.424 125.501 119.070 0.011 0.000 2.840 206 H HA 0.353 4.912 4.556 0.006 0.000 0.340 206 H C -0.509 174.821 175.328 0.002 0.000 1.004 206 H CA -0.461 55.593 56.048 0.010 0.000 1.288 206 H CB 0.997 30.766 29.762 0.011 0.000 1.607 206 H HN 0.388 nan 8.280 nan 0.000 0.522 207 K N 4.423 124.653 120.400 -0.283 0.000 3.069 207 K HA -0.266 4.058 4.320 0.006 0.000 0.267 207 K C -0.112 176.453 176.600 -0.060 0.000 1.082 207 K CA 1.194 57.383 56.287 -0.164 0.000 0.782 207 K CB -1.122 31.330 32.500 -0.080 0.000 1.230 207 K HN 1.040 nan 8.250 nan 0.000 0.488 208 K N -2.210 118.168 120.400 -0.038 0.000 3.553 208 K HA -0.186 4.138 4.320 0.006 0.000 0.303 208 K C -0.263 176.345 176.600 0.014 0.000 1.327 208 K CA 1.395 57.678 56.287 -0.006 0.000 0.983 208 K CB -0.812 31.669 32.500 -0.031 0.000 1.275 208 K HN 0.373 nan 8.250 nan 0.000 0.453 209 K N 1.155 121.570 120.400 0.025 0.000 2.185 209 K HA 0.466 4.789 4.320 0.006 0.000 0.269 209 K C 0.216 176.833 176.600 0.028 0.000 0.987 209 K CA -0.494 55.809 56.287 0.026 0.000 0.865 209 K CB 1.298 33.819 32.500 0.035 0.000 1.090 209 K HN 0.045 nan 8.250 nan 0.000 0.450 210 I N 2.080 122.652 120.570 0.004 0.000 2.385 210 I HA 0.126 4.300 4.170 0.006 0.000 0.294 210 I C 0.063 176.147 176.117 -0.056 0.000 0.988 210 I CA -0.365 60.923 61.300 -0.021 0.000 1.265 210 I CB 1.653 39.635 38.000 -0.030 0.000 1.388 210 I HN 0.466 nan 8.210 nan 0.000 0.480 211 T N 5.695 120.185 114.554 -0.107 0.000 2.758 211 T HA 0.352 4.706 4.350 0.006 0.000 0.285 211 T C -0.148 174.343 174.700 -0.350 0.000 0.981 211 T CA -0.457 61.531 62.100 -0.187 0.000 0.965 211 T CB 1.299 70.065 68.868 -0.170 0.000 0.927 211 T HN 0.170 nan 8.240 nan 0.000 0.448 212 V N 4.883 124.653 119.914 -0.239 0.000 2.406 212 V HA 0.159 4.282 4.120 0.006 0.000 0.272 212 V C 1.077 177.064 176.094 -0.178 0.000 1.043 212 V CA -0.493 61.675 62.300 -0.219 0.000 0.915 212 V CB 0.734 32.492 31.823 -0.108 0.000 0.988 212 V HN 0.901 nan 8.190 nan 0.000 0.466 213 H N 3.293 122.358 119.070 -0.007 0.000 2.482 213 H HA 0.178 4.738 4.556 0.006 0.000 0.286 213 H C 0.437 175.761 175.328 -0.008 0.000 1.017 213 H CA 0.756 56.800 56.048 -0.007 0.000 1.322 213 H CB 0.491 30.250 29.762 -0.005 0.000 1.426 213 H HN 0.508 nan 8.280 nan 0.000 0.546 214 K N 0.153 120.611 120.400 0.096 0.000 3.050 214 K HA 0.181 4.504 4.320 0.006 0.000 0.185 214 K C -2.421 174.193 176.600 0.023 0.000 1.147 214 K CA -1.229 55.090 56.287 0.053 0.000 0.916 214 K CB 2.228 34.756 32.500 0.047 0.000 1.119 214 K HN -0.019 nan 8.250 nan 0.000 0.605 215 P HA -0.132 nan 4.420 nan 0.000 0.217 215 P C 1.417 178.714 177.300 -0.005 0.000 1.150 215 P CA 0.660 63.756 63.100 -0.007 0.000 0.832 215 P CB 0.248 31.937 31.700 -0.017 0.000 0.787 216 V N 0.181 120.095 119.914 -0.001 0.000 2.407 216 V HA -0.232 3.892 4.120 0.006 0.000 0.248 216 V C 2.761 178.856 176.094 0.001 0.000 1.055 216 V CA 2.528 64.828 62.300 -0.001 0.000 1.049 216 V CB -2.164 29.659 31.823 0.000 0.000 0.662 216 V HN 0.315 nan 8.190 nan 0.000 0.455 217 T N -1.307 113.250 114.554 0.005 0.000 2.770 217 T HA -0.118 4.235 4.350 0.006 0.000 0.263 217 T C 1.960 176.661 174.700 0.002 0.000 1.039 217 T CA 1.260 63.363 62.100 0.005 0.000 1.142 217 T CB -0.458 68.415 68.868 0.008 0.000 0.868 217 T HN 0.319 nan 8.240 nan 0.000 0.435 218 L N 1.301 122.525 121.223 0.001 0.000 2.043 218 L HA -0.121 4.223 4.340 0.006 0.000 0.212 218 L C 2.922 179.787 176.870 -0.008 0.000 1.075 218 L CA 1.615 56.452 54.840 -0.006 0.000 0.752 218 L CB -0.966 41.086 42.059 -0.011 0.000 0.891 218 L HN 0.358 nan 8.230 nan 0.000 0.432 219 S N -0.432 115.264 115.700 -0.006 0.000 2.535 219 S HA -0.120 4.353 4.470 0.006 0.000 0.259 219 S C 0.907 175.510 174.600 0.004 0.000 0.977 219 S CA 0.726 58.925 58.200 -0.002 0.000 0.962 219 S CB -0.536 62.664 63.200 -0.001 0.000 0.742 219 S HN 0.276 nan 8.310 nan 0.000 0.530 220 R N 0.000 120.501 120.500 0.002 0.000 2.786 220 R HA 0.000 4.344 4.340 0.006 0.000 0.208 220 R CA 0.000 56.104 56.100 0.007 0.000 0.921 220 R CB 0.000 30.303 30.300 0.005 0.000 0.687 220 R HN 0.000 nan 8.270 nan 0.000 0.535