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 3bki_1_C DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.712 174.700 0.020 0.000 1.109 5 T CA 0.000 62.127 62.100 0.045 0.000 1.349 5 T CB 0.000 68.889 68.868 0.036 0.000 0.612 6 V N 3.096 123.023 119.914 0.022 0.000 2.508 6 V HA 0.252 4.370 4.120 -0.002 0.000 0.281 6 V C 0.452 176.546 176.094 -0.000 0.000 1.041 6 V CA -0.353 61.894 62.300 -0.089 0.000 1.016 6 V CB 1.209 32.799 31.823 -0.388 0.000 0.984 6 V HN 0.726 nan 8.190 nan 0.000 0.478 7 V N 6.636 126.529 119.914 -0.035 0.000 2.385 7 V HA 0.229 4.348 4.120 -0.002 0.000 0.269 7 V C 0.110 176.194 176.094 -0.017 0.000 1.043 7 V CA -0.306 61.993 62.300 -0.001 0.000 0.906 7 V CB 1.433 33.248 31.823 -0.014 0.000 0.995 7 V HN 0.617 nan 8.190 nan 0.000 0.467 8 V N 4.521 124.454 119.914 0.031 0.000 2.370 8 V HA 0.324 4.443 4.120 -0.002 0.000 0.279 8 V C 0.509 176.588 176.094 -0.025 0.000 1.029 8 V CA -0.200 62.099 62.300 -0.001 0.000 0.870 8 V CB 1.635 33.482 31.823 0.039 0.000 0.984 8 V HN 0.902 nan 8.190 nan 0.000 0.451 9 T N 3.891 118.413 114.554 -0.053 0.000 2.882 9 T HA 0.593 4.942 4.350 -0.002 0.000 0.287 9 T C -0.180 174.469 174.700 -0.085 0.000 0.992 9 T CA 0.115 62.175 62.100 -0.066 0.000 1.076 9 T CB 1.280 70.111 68.868 -0.061 0.000 0.961 9 T HN 0.924 nan 8.240 nan 0.000 0.490 10 T N 3.369 117.852 114.554 -0.117 0.000 2.671 10 T HA 0.671 5.020 4.350 -0.002 0.000 0.300 10 T C -1.747 172.847 174.700 -0.176 0.000 1.238 10 T CA -0.680 61.337 62.100 -0.139 0.000 1.020 10 T CB 1.147 69.924 68.868 -0.151 0.000 1.503 10 T HN 0.683 nan 8.240 nan 0.000 0.497 11 I N 1.388 121.846 120.570 -0.187 0.000 2.769 11 I HA 0.525 4.694 4.170 -0.002 0.000 0.298 11 I C -1.066 174.952 176.117 -0.164 0.000 1.128 11 I CA -1.274 59.897 61.300 -0.215 0.000 1.031 11 I CB 1.781 39.569 38.000 -0.353 0.000 1.235 11 I HN 0.579 nan 8.210 nan 0.000 0.423 12 L N 6.054 127.194 121.223 -0.139 0.000 2.448 12 L HA 0.265 4.604 4.340 -0.002 0.000 0.278 12 L C -0.590 176.252 176.870 -0.047 0.000 1.201 12 L CA 0.284 55.073 54.840 -0.085 0.000 1.036 12 L CB -0.347 41.678 42.059 -0.058 0.000 1.325 12 L HN 0.477 nan 8.230 nan 0.000 0.441 13 E N 1.465 121.660 120.200 -0.009 0.000 2.244 13 E HA 0.308 4.656 4.350 -0.002 0.000 0.260 13 E C -0.883 175.742 176.600 0.040 0.000 0.884 13 E CA -0.394 56.045 56.400 0.067 0.000 0.777 13 E CB 1.446 31.240 29.700 0.156 0.000 1.197 13 E HN 0.281 nan 8.360 nan 0.000 0.416 14 S N 5.527 121.180 115.700 -0.079 0.000 2.565 14 S HA 0.257 4.726 4.470 -0.002 0.000 0.276 14 S C -1.887 172.175 174.600 -0.897 0.000 1.326 14 S CA -0.916 57.078 58.200 -0.343 0.000 1.045 14 S CB 0.986 64.099 63.200 -0.145 0.000 0.918 14 S HN 0.537 nan 8.310 nan 0.000 0.505 15 P HA 0.196 nan 4.420 nan 0.000 0.259 15 P C -0.038 176.734 177.300 -0.881 0.000 1.530 15 P CA -0.066 62.387 63.100 -1.079 0.000 1.022 15 P CB -0.063 30.933 31.700 -1.173 0.000 1.514 16 Y N 0.140 120.196 120.300 -0.408 0.000 2.133 16 Y HA -0.026 4.522 4.550 -0.003 0.000 0.287 16 Y C 1.412 177.150 175.900 -0.270 0.000 1.134 16 Y CA 1.044 59.005 58.100 -0.232 0.000 1.133 16 Y CB -0.432 37.957 38.460 -0.119 0.000 0.987 16 Y HN -0.233 nan 8.280 nan 0.000 0.502 17 V N 1.067 120.922 119.914 -0.099 0.000 2.668 17 V HA 0.380 4.499 4.120 -0.002 0.000 0.304 17 V C -0.633 175.403 176.094 -0.097 0.000 1.071 17 V CA -0.996 61.226 62.300 -0.130 0.000 0.894 17 V CB 1.816 33.549 31.823 -0.150 0.000 1.008 17 V HN 0.081 nan 8.190 nan 0.000 0.425 18 M N 4.568 124.136 119.600 -0.054 0.000 2.531 18 M HA 0.639 5.118 4.480 -0.002 0.000 0.286 18 M C -1.013 175.342 176.300 0.092 0.000 1.232 18 M CA -0.787 54.511 55.300 -0.003 0.000 0.877 18 M CB 2.488 35.061 32.600 -0.044 0.000 1.726 18 M HN 0.353 nan 8.290 nan 0.000 0.463 19 M N 1.977 121.602 119.600 0.043 0.000 2.200 19 M HA 0.297 4.775 4.480 -0.002 0.000 0.355 19 M C -0.159 176.159 176.300 0.030 0.000 1.283 19 M CA 0.175 55.452 55.300 -0.039 0.000 1.124 19 M CB -0.136 32.269 32.600 -0.325 0.000 1.625 19 M HN 0.533 nan 8.290 nan 0.000 0.463 20 K N 2.059 122.496 120.400 0.062 0.000 2.380 20 K HA -0.030 4.289 4.320 -0.002 0.000 0.267 20 K C 1.208 177.902 176.600 0.157 0.000 0.990 20 K CA -0.057 56.293 56.287 0.104 0.000 0.946 20 K CB 0.783 33.334 32.500 0.085 0.000 0.937 20 K HN 0.560 nan 8.250 nan 0.000 0.491 21 K N 1.197 121.672 120.400 0.125 0.000 2.103 21 K HA -0.194 4.125 4.320 -0.002 0.000 0.207 21 K C 0.779 177.433 176.600 0.090 0.000 1.048 21 K CA 1.789 58.148 56.287 0.120 0.000 0.930 21 K CB -0.192 32.354 32.500 0.076 0.000 0.716 21 K HN 0.546 nan 8.250 nan 0.000 0.444 22 N N 1.244 119.970 118.700 0.044 0.000 2.376 22 N HA -0.039 4.700 4.740 -0.002 0.000 0.249 22 N C 0.793 176.249 175.510 -0.090 0.000 1.140 22 N CA 0.000 53.025 53.050 -0.042 0.000 0.870 22 N CB -0.413 38.060 38.487 -0.024 0.000 1.124 22 N HN 0.578 nan 8.380 nan 0.000 0.505 23 H N -0.096 118.947 119.070 -0.044 0.000 2.390 23 H HA 0.006 4.560 4.556 -0.002 0.000 0.298 23 H C 1.103 176.384 175.328 -0.079 0.000 1.106 23 H CA 1.403 57.400 56.048 -0.086 0.000 1.297 23 H CB 0.008 29.702 29.762 -0.115 0.000 1.375 23 H HN 0.063 nan 8.280 nan 0.000 0.509 24 E N 0.336 120.126 120.200 -0.683 0.000 2.209 24 E HA -0.111 4.238 4.350 -0.002 0.000 0.196 24 E C 1.634 178.133 176.600 -0.169 0.000 0.993 24 E CA 0.774 56.954 56.400 -0.367 0.000 0.819 24 E CB -0.084 29.395 29.700 -0.368 0.000 0.745 24 E HN 0.593 nan 8.360 nan 0.000 0.477 25 M N -0.108 119.404 119.600 -0.146 0.000 2.556 25 M HA 0.131 4.609 4.480 -0.002 0.000 0.245 25 M C 0.810 177.074 176.300 -0.060 0.000 1.128 25 M CA 0.314 55.564 55.300 -0.083 0.000 1.069 25 M CB -0.321 32.239 32.600 -0.067 0.000 1.469 25 M HN -0.088 nan 8.290 nan 0.000 0.494 26 L N -0.454 120.731 121.223 -0.062 0.000 2.304 26 L HA 0.501 4.840 4.340 -0.002 0.000 0.268 26 L C 0.141 176.978 176.870 -0.055 0.000 1.010 26 L CA -0.847 53.963 54.840 -0.051 0.000 0.813 26 L CB 1.429 43.459 42.059 -0.049 0.000 1.315 26 L HN -0.056 nan 8.230 nan 0.000 0.445 27 E N -0.146 120.024 120.200 -0.050 0.000 2.392 27 E HA 0.535 4.884 4.350 -0.002 0.000 0.269 27 E C 0.062 176.636 176.600 -0.045 0.000 0.924 27 E CA -0.068 56.305 56.400 -0.045 0.000 0.784 27 E CB 1.838 31.522 29.700 -0.026 0.000 1.292 27 E HN 0.723 nan 8.360 nan 0.000 0.447 28 G N 2.339 111.125 108.800 -0.024 0.000 2.614 28 G HA2 -0.400 3.558 3.960 -0.002 0.000 0.303 28 G HA3 -0.400 3.558 3.960 -0.002 0.000 0.303 28 G C 0.752 175.678 174.900 0.043 0.000 1.270 28 G CA 0.642 45.751 45.100 0.015 0.000 0.988 28 G HN 0.537 nan 8.290 nan 0.000 0.551 29 N N 1.583 120.320 118.700 0.061 0.000 2.364 29 N HA -0.026 4.712 4.740 -0.002 0.000 0.183 29 N C 1.926 177.497 175.510 0.102 0.000 1.022 29 N CA 1.525 54.661 53.050 0.145 0.000 0.883 29 N CB -0.225 38.288 38.487 0.044 0.000 0.965 29 N HN 0.605 nan 8.380 nan 0.000 0.438 30 E N 0.630 120.835 120.200 0.007 0.000 2.409 30 E HA -0.062 4.287 4.350 -0.002 0.000 0.198 30 E C 1.586 178.139 176.600 -0.079 0.000 1.024 30 E CA 0.268 56.662 56.400 -0.010 0.000 0.861 30 E CB -0.109 29.582 29.700 -0.016 0.000 0.788 30 E HN 0.435 nan 8.360 nan 0.000 0.521 31 R N -0.265 120.087 120.500 -0.247 0.000 2.189 31 R HA -0.050 4.289 4.340 -0.002 0.000 0.223 31 R C 0.255 176.265 176.300 -0.484 0.000 1.092 31 R CA 0.763 56.600 56.100 -0.438 0.000 0.989 31 R CB 0.046 29.869 30.300 -0.795 0.000 0.876 31 R HN 0.141 nan 8.270 nan 0.000 0.457 32 Y N 0.118 120.439 120.300 0.035 0.000 2.567 32 Y HA 0.336 4.885 4.550 -0.002 0.000 0.333 32 Y C 0.080 175.989 175.900 0.015 0.000 1.106 32 Y CA -1.456 56.649 58.100 0.008 0.000 1.157 32 Y CB 1.251 39.706 38.460 -0.010 0.000 1.277 32 Y HN -0.019 nan 8.280 nan 0.000 0.490 33 E N -0.263 120.023 120.200 0.145 0.000 2.412 33 E HA 0.795 5.144 4.350 -0.002 0.000 0.279 33 E C -0.762 175.655 176.600 -0.305 0.000 0.984 33 E CA -1.162 55.258 56.400 0.033 0.000 0.788 33 E CB 2.505 32.306 29.700 0.168 0.000 1.277 33 E HN 0.948 nan 8.360 nan 0.000 0.455 34 G N 0.085 108.432 108.800 -0.756 0.000 2.361 34 G HA2 -0.125 3.833 3.960 -0.002 0.000 0.331 34 G HA3 -0.125 3.833 3.960 -0.002 0.000 0.331 34 G C -0.580 173.597 174.900 -1.206 0.000 1.324 34 G CA -0.313 43.831 45.100 -1.593 0.000 0.984 34 G HN 0.616 nan 8.290 nan 0.000 0.586 35 Y N -0.070 119.421 120.300 -1.348 0.000 2.114 35 Y HA -0.146 4.402 4.550 -0.004 0.000 0.282 35 Y C 2.951 178.764 175.900 -0.146 0.000 1.165 35 Y CA 3.127 60.948 58.100 -0.466 0.000 1.148 35 Y CB -0.393 38.026 38.460 -0.068 0.000 0.972 35 Y HN 0.538 nan 8.280 nan 0.000 0.504 36 C N -1.003 118.394 119.300 0.161 0.000 2.481 36 C HA -0.009 4.450 4.460 -0.002 0.000 0.275 36 C C 2.713 177.659 174.990 -0.074 0.000 1.419 36 C CA 0.599 59.650 59.018 0.055 0.000 1.773 36 C CB -1.171 26.627 27.740 0.096 0.000 1.862 36 C HN 0.492 nan 8.230 nan 0.000 0.530 37 V N 1.107 120.969 119.914 -0.086 0.000 2.323 37 V HA -0.153 3.965 4.120 -0.002 0.000 0.244 37 V C 2.122 178.216 176.094 0.001 0.000 1.041 37 V CA 2.083 64.370 62.300 -0.020 0.000 1.025 37 V CB -0.564 31.262 31.823 0.005 0.000 0.656 37 V HN 0.423 nan 8.190 nan 0.000 0.451 38 D N 0.000 120.393 120.400 -0.012 0.000 2.117 38 D HA -0.141 4.498 4.640 -0.002 0.000 0.197 38 D C 1.954 178.204 176.300 -0.083 0.000 0.987 38 D CA 1.075 55.087 54.000 0.020 0.000 0.829 38 D CB -0.311 40.554 40.800 0.110 0.000 0.961 38 D HN 0.302 nan 8.370 nan 0.000 0.460 39 L N 1.020 122.122 121.223 -0.201 0.000 2.046 39 L HA -0.079 4.260 4.340 -0.002 0.000 0.208 39 L C 2.116 178.869 176.870 -0.195 0.000 1.077 39 L CA 1.731 56.422 54.840 -0.249 0.000 0.747 39 L CB -0.871 40.964 42.059 -0.373 0.000 0.896 39 L HN -0.023 nan 8.230 nan 0.000 0.432 40 A N -0.487 122.217 122.820 -0.193 0.000 1.908 40 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 40 A C 2.450 179.817 177.584 -0.361 0.000 1.181 40 A CA 1.959 53.820 52.037 -0.294 0.000 0.627 40 A CB -1.191 17.634 19.000 -0.290 0.000 0.818 40 A HN 0.577 nan 8.150 nan 0.000 0.445 41 A N -0.654 122.090 122.820 -0.128 0.000 1.930 41 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 41 A C 1.973 179.507 177.584 -0.083 0.000 1.175 41 A CA 1.577 53.614 52.037 -0.001 0.000 0.627 41 A CB -0.355 18.708 19.000 0.106 0.000 0.815 41 A HN 0.512 nan 8.150 nan 0.000 0.443 42 E N -0.052 120.101 120.200 -0.079 0.000 2.046 42 E HA -0.120 4.229 4.350 -0.002 0.000 0.190 42 E C 2.055 178.652 176.600 -0.004 0.000 0.982 42 E CA 0.874 57.263 56.400 -0.019 0.000 0.800 42 E CB -0.329 29.387 29.700 0.028 0.000 0.756 42 E HN 0.533 nan 8.360 nan 0.000 0.449 43 I N 1.335 121.852 120.570 -0.089 0.000 2.208 43 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 43 I C 2.484 178.404 176.117 -0.328 0.000 1.097 43 I CA 1.099 62.341 61.300 -0.097 0.000 1.363 43 I CB -1.445 36.512 38.000 -0.072 0.000 1.051 43 I HN -0.050 nan 8.210 nan 0.000 0.413 44 A N 0.732 123.188 122.820 -0.606 0.000 1.933 44 A HA -0.249 4.069 4.320 -0.002 0.000 0.218 44 A C 2.481 179.671 177.584 -0.658 0.000 1.175 44 A CA 1.921 53.233 52.037 -1.207 0.000 0.628 44 A CB -0.556 17.997 19.000 -0.745 0.000 0.814 44 A HN 0.426 nan 8.150 nan 0.000 0.444 45 K N -0.970 119.220 120.400 -0.349 0.000 2.026 45 K HA -0.213 4.106 4.320 -0.002 0.000 0.208 45 K C 1.759 178.183 176.600 -0.293 0.000 1.048 45 K CA 1.807 57.922 56.287 -0.287 0.000 0.929 45 K CB -0.337 31.985 32.500 -0.297 0.000 0.713 45 K HN 0.650 nan 8.250 nan 0.000 0.439 46 H N -1.316 117.660 119.070 -0.156 0.000 2.546 46 H HA 0.000 4.558 4.556 0.003 0.000 0.277 46 H C 1.381 176.659 175.328 -0.082 0.000 1.004 46 H CA 1.083 57.073 56.048 -0.097 0.000 1.231 46 H CB 0.201 29.923 29.762 -0.068 0.000 1.382 46 H HN 0.231 nan 8.280 nan 0.000 0.580 47 C N -0.731 118.538 119.300 -0.051 0.000 3.228 47 C HA 0.386 4.844 4.460 -0.002 0.000 0.290 47 C C 1.485 176.492 174.990 0.028 0.000 1.301 47 C CA 0.354 59.394 59.018 0.035 0.000 1.703 47 C CB -0.261 27.590 27.740 0.185 0.000 2.141 47 C HN 0.788 nan 8.230 nan 0.000 0.656 48 G N 2.214 110.949 108.800 -0.109 0.000 2.298 48 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.287 48 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.287 48 G C -0.403 174.537 174.900 0.067 0.000 1.075 48 G CA 0.630 45.705 45.100 -0.042 0.000 0.960 48 G HN 0.812 nan 8.290 nan 0.000 0.502 49 F N -1.983 118.003 119.950 0.059 0.000 2.613 49 F HA 0.889 5.414 4.527 -0.004 0.000 0.314 49 F C -0.265 175.622 175.800 0.146 0.000 1.075 49 F CA -2.605 55.442 58.000 0.078 0.000 0.945 49 F CB 1.218 40.258 39.000 0.066 0.000 1.310 49 F HN 0.034 nan 8.300 nan 0.000 0.467 50 K N 1.340 122.010 120.400 0.449 0.000 2.098 50 K HA 0.592 4.911 4.320 -0.002 0.000 0.261 50 K C -1.565 175.328 176.600 0.489 0.000 0.987 50 K CA -0.659 55.818 56.287 0.318 0.000 0.916 50 K CB 1.512 34.086 32.500 0.124 0.000 1.039 50 K HN 0.781 nan 8.250 nan 0.000 0.455 51 Y N -1.629 118.800 120.300 0.215 0.000 2.670 51 Y HA 0.444 4.994 4.550 -0.000 0.000 0.334 51 Y C -1.727 174.235 175.900 0.104 0.000 1.185 51 Y CA -1.553 56.655 58.100 0.181 0.000 1.053 51 Y CB 0.896 39.535 38.460 0.299 0.000 1.298 51 Y HN 0.407 nan 8.280 nan 0.000 0.459 52 K N 2.499 122.993 120.400 0.157 0.000 2.376 52 K HA 0.664 4.982 4.320 -0.002 0.000 0.257 52 K C -1.642 175.072 176.600 0.190 0.000 0.939 52 K CA -0.687 55.654 56.287 0.091 0.000 0.809 52 K CB 2.165 34.695 32.500 0.050 0.000 1.121 52 K HN 0.775 nan 8.250 nan 0.000 0.425 53 L N 2.916 124.258 121.223 0.199 0.000 2.331 53 L HA 0.304 4.643 4.340 -0.002 0.000 0.278 53 L C 0.121 177.014 176.870 0.040 0.000 1.106 53 L CA -0.200 54.708 54.840 0.113 0.000 0.824 53 L CB 1.135 43.241 42.059 0.079 0.000 1.142 53 L HN 0.888 nan 8.230 nan 0.000 0.443 54 T N 0.550 115.084 114.554 -0.032 0.000 2.921 54 T HA 0.524 4.873 4.350 -0.002 0.000 0.297 54 T C -0.392 174.247 174.700 -0.101 0.000 1.013 54 T CA -0.841 61.241 62.100 -0.030 0.000 0.990 54 T CB 1.534 70.402 68.868 -0.000 0.000 1.023 54 T HN 0.149 nan 8.240 nan 0.000 0.447 55 I N 3.409 123.916 120.570 -0.104 0.000 2.496 55 I HA 0.156 4.324 4.170 -0.002 0.000 0.285 55 I C 1.187 177.257 176.117 -0.078 0.000 1.080 55 I CA -0.813 60.411 61.300 -0.128 0.000 1.404 55 I CB 1.112 39.050 38.000 -0.103 0.000 1.403 55 I HN 0.682 nan 8.210 nan 0.000 0.539 56 V N 7.966 127.823 119.914 -0.095 0.000 2.584 56 V HA 0.018 4.136 4.120 -0.002 0.000 0.303 56 V C 1.655 177.720 176.094 -0.048 0.000 1.035 56 V CA 0.911 63.169 62.300 -0.070 0.000 1.172 56 V CB 0.847 32.613 31.823 -0.094 0.000 0.896 56 V HN 1.043 nan 8.190 nan 0.000 0.486 57 G N 5.329 114.116 108.800 -0.022 0.000 2.529 57 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.219 57 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.219 57 G C 0.863 175.755 174.900 -0.012 0.000 1.177 57 G CA 1.081 46.175 45.100 -0.010 0.000 0.773 57 G HN 1.057 nan 8.290 nan 0.000 0.573 58 D N -0.420 119.974 120.400 -0.010 0.000 2.328 58 D HA 0.256 4.895 4.640 -0.002 0.000 0.226 58 D C 1.651 177.935 176.300 -0.027 0.000 1.066 58 D CA 0.523 54.518 54.000 -0.008 0.000 0.861 58 D CB -0.697 40.109 40.800 0.010 0.000 0.912 58 D HN 0.619 nan 8.370 nan 0.000 0.521 59 G N 0.156 108.922 108.800 -0.056 0.000 2.203 59 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.263 59 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.263 59 G C 0.063 174.880 174.900 -0.139 0.000 1.012 59 G CA 0.568 45.611 45.100 -0.095 0.000 0.749 59 G HN 0.509 nan 8.290 nan 0.000 0.512 60 K N -1.893 118.433 120.400 -0.122 0.000 2.295 60 K HA 0.632 4.951 4.320 -0.002 0.000 0.239 60 K C 0.650 177.142 176.600 -0.179 0.000 0.991 60 K CA -1.075 55.143 56.287 -0.114 0.000 0.845 60 K CB 1.173 33.683 32.500 0.015 0.000 1.197 60 K HN 0.015 nan 8.250 nan 0.000 0.441 61 Y N 0.295 120.623 120.300 0.046 0.000 2.177 61 Y HA 0.118 4.667 4.550 -0.002 0.000 0.291 61 Y C 1.056 177.011 175.900 0.091 0.000 1.117 61 Y CA 0.970 59.098 58.100 0.047 0.000 1.114 61 Y CB 0.614 39.101 38.460 0.045 0.000 1.017 61 Y HN 0.757 nan 8.280 nan 0.000 0.505 62 G N -0.444 108.536 108.800 0.299 0.000 2.151 62 G HA2 0.453 4.411 3.960 -0.002 0.000 0.183 62 G HA3 0.453 4.411 3.960 -0.002 0.000 0.183 62 G C -1.676 173.484 174.900 0.434 0.000 1.472 62 G CA -0.442 44.858 45.100 0.335 0.000 1.060 62 G HN 0.424 nan 8.290 nan 0.000 0.641 63 A N 2.723 125.759 122.820 0.360 0.000 2.498 63 A HA 0.951 5.269 4.320 -0.002 0.000 0.298 63 A C -0.261 177.191 177.584 -0.219 0.000 1.075 63 A CA -0.878 51.248 52.037 0.150 0.000 0.714 63 A CB 1.995 21.036 19.000 0.070 0.000 1.299 63 A HN 0.918 nan 8.150 nan 0.000 0.407 64 R N 1.739 121.787 120.500 -0.755 0.000 2.338 64 R HA 0.196 4.535 4.340 -0.002 0.000 0.317 64 R C -1.185 174.832 176.300 -0.471 0.000 0.968 64 R CA -0.422 55.062 56.100 -1.026 0.000 0.849 64 R CB 1.018 30.215 30.300 -1.839 0.000 1.128 64 R HN 0.935 nan 8.270 nan 0.000 0.448 65 D N 3.240 123.456 120.400 -0.307 0.000 2.450 65 D HA -0.008 4.630 4.640 -0.002 0.000 0.247 65 D C 0.734 176.931 176.300 -0.170 0.000 1.162 65 D CA 0.263 54.158 54.000 -0.174 0.000 0.879 65 D CB 1.398 42.131 40.800 -0.112 0.000 1.163 65 D HN 0.658 nan 8.370 nan 0.000 0.472 66 A N 4.562 127.307 122.820 -0.126 0.000 2.019 66 A HA -0.174 4.144 4.320 -0.002 0.000 0.219 66 A C 1.587 179.125 177.584 -0.076 0.000 1.164 66 A CA 1.213 53.189 52.037 -0.102 0.000 0.644 66 A CB 0.058 19.014 19.000 -0.073 0.000 0.805 66 A HN 0.641 nan 8.150 nan 0.000 0.449 67 D N -0.756 119.605 120.400 -0.065 0.000 2.202 67 D HA -0.079 4.559 4.640 -0.002 0.000 0.214 67 D C 2.279 178.552 176.300 -0.045 0.000 0.967 67 D CA 2.079 56.051 54.000 -0.046 0.000 0.871 67 D CB -0.809 39.969 40.800 -0.036 0.000 1.020 67 D HN 0.582 nan 8.370 nan 0.000 0.474 68 T N -1.232 113.291 114.554 -0.052 0.000 3.014 68 T HA -0.035 4.313 4.350 -0.002 0.000 0.263 68 T C 0.950 175.622 174.700 -0.047 0.000 1.078 68 T CA 0.432 62.505 62.100 -0.044 0.000 1.135 68 T CB 0.109 68.951 68.868 -0.044 0.000 0.895 68 T HN -0.073 nan 8.240 nan 0.000 0.480 69 K N 0.531 120.880 120.400 -0.086 0.000 3.230 69 K HA -0.114 4.205 4.320 -0.002 0.000 0.285 69 K C -0.334 176.208 176.600 -0.097 0.000 1.196 69 K CA 0.399 56.617 56.287 -0.115 0.000 0.838 69 K CB -2.572 29.904 32.500 -0.040 0.000 1.262 69 K HN 0.562 nan 8.250 nan 0.000 0.492 70 I N 0.357 120.879 120.570 -0.080 0.000 2.385 70 I HA 0.216 4.385 4.170 -0.002 0.000 0.294 70 I C 0.587 176.708 176.117 0.007 0.000 0.988 70 I CA -0.634 60.695 61.300 0.049 0.000 1.265 70 I CB 0.551 38.557 38.000 0.009 0.000 1.388 70 I HN -0.014 nan 8.210 nan 0.000 0.480 71 W N 6.077 127.552 121.300 0.292 0.000 2.365 71 W HA 0.245 4.904 4.660 -0.000 0.000 0.316 71 W C 0.358 177.003 176.519 0.210 0.000 1.164 71 W CA -0.137 57.319 57.345 0.184 0.000 1.204 71 W CB 0.792 30.286 29.460 0.057 0.000 1.213 71 W HN 0.506 nan 8.180 nan 0.000 0.539 72 N N 1.633 120.536 118.700 0.339 0.000 2.671 72 N HA 0.788 5.527 4.740 -0.002 0.000 0.303 72 N C 0.541 176.183 175.510 0.220 0.000 1.277 72 N CA 0.101 53.290 53.050 0.232 0.000 0.933 72 N CB 0.194 38.758 38.487 0.129 0.000 1.190 72 N HN 0.704 nan 8.380 nan 0.000 0.600 73 G N -0.655 108.224 108.800 0.132 0.000 2.601 73 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.252 73 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.252 73 G C 0.608 175.542 174.900 0.056 0.000 1.294 73 G CA 0.487 45.634 45.100 0.078 0.000 0.912 73 G HN 0.654 nan 8.290 nan 0.000 0.574 74 M N -0.500 119.110 119.600 0.017 0.000 2.175 74 M HA -0.053 4.426 4.480 -0.002 0.000 0.264 74 M C 2.789 179.068 176.300 -0.034 0.000 1.063 74 M CA 1.793 57.082 55.300 -0.018 0.000 1.119 74 M CB -0.438 32.142 32.600 -0.034 0.000 1.377 74 M HN 0.376 nan 8.290 nan 0.000 0.415 75 V N 0.339 120.247 119.914 -0.010 0.000 2.287 75 V HA -0.220 3.898 4.120 -0.002 0.000 0.248 75 V C 2.579 178.577 176.094 -0.160 0.000 1.053 75 V CA 2.264 64.482 62.300 -0.138 0.000 1.027 75 V CB -1.669 30.069 31.823 -0.143 0.000 0.646 75 V HN 0.625 nan 8.190 nan 0.000 0.447 76 G N -0.541 108.286 108.800 0.046 0.000 2.440 76 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.218 76 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.218 76 G C 1.440 176.372 174.900 0.054 0.000 1.154 76 G CA 0.882 46.053 45.100 0.118 0.000 0.767 76 G HN 0.582 nan 8.290 nan 0.000 0.552 77 E N 0.164 120.391 120.200 0.045 0.000 2.118 77 E HA -0.090 4.259 4.350 -0.002 0.000 0.195 77 E C 2.599 179.168 176.600 -0.052 0.000 0.992 77 E CA 0.678 57.094 56.400 0.026 0.000 0.804 77 E CB -0.207 29.494 29.700 0.001 0.000 0.741 77 E HN 0.430 nan 8.360 nan 0.000 0.458 78 L N 0.494 121.638 121.223 -0.131 0.000 2.027 78 L HA -0.151 4.187 4.340 -0.002 0.000 0.206 78 L C 2.575 179.298 176.870 -0.245 0.000 1.074 78 L CA 0.694 55.422 54.840 -0.186 0.000 0.745 78 L CB -0.492 41.422 42.059 -0.241 0.000 0.898 78 L HN 0.006 nan 8.230 nan 0.000 0.433 79 V N -1.019 118.663 119.914 -0.386 0.000 2.392 79 V HA -0.293 3.826 4.120 -0.002 0.000 0.249 79 V C 1.750 177.540 176.094 -0.506 0.000 1.059 79 V CA 1.743 63.711 62.300 -0.552 0.000 1.051 79 V CB -0.639 30.662 31.823 -0.871 0.000 0.658 79 V HN 0.376 nan 8.190 nan 0.000 0.455 80 Y N 0.058 120.343 120.300 -0.026 0.000 2.468 80 Y HA 0.484 5.034 4.550 -0.001 0.000 0.268 80 Y C 1.804 177.693 175.900 -0.019 0.000 1.177 80 Y CA -0.033 58.063 58.100 -0.006 0.000 1.265 80 Y CB -0.150 38.322 38.460 0.019 0.000 1.103 80 Y HN 0.287 nan 8.280 nan 0.000 0.522 81 G N 0.121 108.937 108.800 0.028 0.000 2.143 81 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.249 81 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.249 81 G C 1.167 176.074 174.900 0.011 0.000 0.981 81 G CA 0.544 45.648 45.100 0.007 0.000 0.665 81 G HN 0.380 nan 8.290 nan 0.000 0.528 82 K N 0.007 120.422 120.400 0.026 0.000 2.365 82 K HA 0.593 4.912 4.320 -0.002 0.000 0.197 82 K C 1.203 177.797 176.600 -0.009 0.000 1.042 82 K CA 1.199 57.497 56.287 0.018 0.000 0.987 82 K CB 0.411 32.935 32.500 0.039 0.000 0.779 82 K HN 0.912 nan 8.250 nan 0.000 0.484 83 A N -0.123 122.678 122.820 -0.032 0.000 2.539 83 A HA 0.382 4.701 4.320 -0.002 0.000 0.296 83 A C -0.732 176.804 177.584 -0.079 0.000 1.073 83 A CA -0.750 51.256 52.037 -0.052 0.000 0.700 83 A CB 1.193 20.159 19.000 -0.056 0.000 1.296 83 A HN -0.003 nan 8.150 nan 0.000 0.405 84 D N -0.013 120.330 120.400 -0.095 0.000 2.355 84 D HA 0.226 4.865 4.640 -0.002 0.000 0.206 84 D C 0.093 176.302 176.300 -0.151 0.000 1.010 84 D CA 1.099 55.022 54.000 -0.129 0.000 0.875 84 D CB 0.834 41.540 40.800 -0.157 0.000 0.966 84 D HN 0.482 nan 8.370 nan 0.000 0.512 85 I N -0.324 120.164 120.570 -0.136 0.000 2.800 85 I HA 0.410 4.578 4.170 -0.002 0.000 0.294 85 I C -2.110 173.947 176.117 -0.100 0.000 1.538 85 I CA -0.767 60.454 61.300 -0.131 0.000 1.010 85 I CB 2.041 39.952 38.000 -0.149 0.000 1.381 85 I HN -0.201 nan 8.210 nan 0.000 0.462 86 A N 7.717 130.484 122.820 -0.088 0.000 2.318 86 A HA 0.802 5.121 4.320 -0.002 0.000 0.317 86 A C -1.080 176.493 177.584 -0.020 0.000 1.159 86 A CA -0.431 51.571 52.037 -0.058 0.000 0.799 86 A CB 0.789 19.754 19.000 -0.058 0.000 1.194 86 A HN 0.552 nan 8.150 nan 0.000 0.479 87 I N 2.575 123.125 120.570 -0.033 0.000 2.464 87 I HA 0.590 4.759 4.170 -0.002 0.000 0.277 87 I C 0.198 176.293 176.117 -0.036 0.000 1.040 87 I CA 0.096 61.371 61.300 -0.042 0.000 1.153 87 I CB 1.126 39.065 38.000 -0.101 0.000 1.274 87 I HN 0.805 nan 8.210 nan 0.000 0.469 88 A N 7.449 130.291 122.820 0.036 0.000 2.540 88 A HA 0.707 5.025 4.320 -0.002 0.000 0.291 88 A C -2.816 174.780 177.584 0.020 0.000 1.083 88 A CA -0.930 51.105 52.037 -0.003 0.000 0.650 88 A CB 1.360 20.342 19.000 -0.030 0.000 1.292 88 A HN 0.315 nan 8.150 nan 0.000 0.435 89 P HA 0.274 nan 4.420 nan 0.000 0.230 89 P C -0.822 175.988 177.300 -0.818 0.000 1.791 89 P CA 0.181 62.551 63.100 -1.218 0.000 1.020 89 P CB -0.380 30.105 31.700 -2.026 0.000 1.977 90 L N 2.276 123.386 121.223 -0.188 0.000 2.257 90 L HA 0.328 4.667 4.340 -0.002 0.000 0.290 90 L C 0.084 177.022 176.870 0.115 0.000 1.044 90 L CA 0.064 54.952 54.840 0.080 0.000 0.810 90 L CB 0.750 42.987 42.059 0.296 0.000 1.193 90 L HN -0.039 nan 8.230 nan 0.000 0.425 91 T N 6.273 120.852 114.554 0.042 0.000 2.916 91 T HA 0.297 4.645 4.350 -0.002 0.000 0.303 91 T C 0.540 175.048 174.700 -0.319 0.000 1.025 91 T CA 0.122 62.194 62.100 -0.047 0.000 1.142 91 T CB 0.067 68.893 68.868 -0.069 0.000 0.947 91 T HN 0.415 nan 8.240 nan 0.000 0.544 92 I N 4.390 124.600 120.570 -0.599 0.000 2.421 92 I HA 0.213 4.382 4.170 -0.002 0.000 0.291 92 I C 1.092 176.911 176.117 -0.496 0.000 1.089 92 I CA -0.112 60.540 61.300 -1.080 0.000 1.354 92 I CB 0.112 37.588 38.000 -0.873 0.000 1.413 92 I HN 0.719 nan 8.210 nan 0.000 0.513 93 T N 2.614 116.986 114.554 -0.304 0.000 2.906 93 T HA 0.338 4.687 4.350 -0.002 0.000 0.295 93 T C 0.531 175.231 174.700 0.000 0.000 1.075 93 T CA -0.889 61.155 62.100 -0.093 0.000 1.005 93 T CB 1.885 70.751 68.868 -0.003 0.000 1.136 93 T HN 0.372 nan 8.240 nan 0.000 0.498 94 L N 2.524 123.755 121.223 0.014 0.000 2.012 94 L HA -0.021 4.317 4.340 -0.002 0.000 0.210 94 L C 2.635 179.563 176.870 0.097 0.000 1.073 94 L CA 2.527 57.393 54.840 0.043 0.000 0.748 94 L CB -0.828 41.248 42.059 0.028 0.000 0.891 94 L HN 0.783 nan 8.230 nan 0.000 0.431 95 V N -2.698 117.298 119.914 0.138 0.000 2.626 95 V HA -0.190 3.929 4.120 -0.002 0.000 0.252 95 V C 2.542 178.789 176.094 0.255 0.000 1.067 95 V CA 1.780 64.221 62.300 0.235 0.000 1.081 95 V CB -0.983 31.024 31.823 0.308 0.000 0.686 95 V HN 0.465 nan 8.190 nan 0.000 0.468 96 R N 0.427 121.043 120.500 0.193 0.000 2.075 96 R HA -0.018 4.321 4.340 -0.002 0.000 0.226 96 R C 2.427 178.757 176.300 0.050 0.000 1.114 96 R CA 1.451 57.576 56.100 0.041 0.000 0.972 96 R CB -0.312 30.148 30.300 0.266 0.000 0.869 96 R HN 0.647 nan 8.270 nan 0.000 0.437 97 E N 1.136 121.467 120.200 0.217 0.000 2.338 97 E HA -0.176 4.173 4.350 -0.002 0.000 0.197 97 E C 1.216 177.838 176.600 0.036 0.000 1.007 97 E CA 1.000 57.511 56.400 0.184 0.000 0.849 97 E CB 0.192 30.021 29.700 0.215 0.000 0.774 97 E HN 0.316 nan 8.360 nan 0.000 0.506 98 E N -0.710 119.506 120.200 0.027 0.000 2.274 98 E HA -0.126 4.223 4.350 -0.002 0.000 0.194 98 E C 1.776 178.347 176.600 -0.047 0.000 0.996 98 E CA 1.266 57.674 56.400 0.015 0.000 0.840 98 E CB 0.384 30.125 29.700 0.068 0.000 0.772 98 E HN 0.370 nan 8.360 nan 0.000 0.491 99 V N -1.751 118.071 119.914 -0.153 0.000 3.612 99 V HA 0.278 4.396 4.120 -0.002 0.000 0.268 99 V C 0.668 176.562 176.094 -0.333 0.000 1.365 99 V CA -0.318 61.822 62.300 -0.266 0.000 1.044 99 V CB -0.230 31.311 31.823 -0.469 0.000 0.820 99 V HN 0.107 nan 8.190 nan 0.000 0.444 100 I N -2.757 117.607 120.570 -0.343 0.000 3.174 100 I HA 0.743 4.912 4.170 -0.002 0.000 0.313 100 I C -1.576 174.339 176.117 -0.336 0.000 1.155 100 I CA -0.832 60.237 61.300 -0.385 0.000 0.977 100 I CB 2.205 39.881 38.000 -0.540 0.000 1.248 100 I HN -0.193 nan 8.210 nan 0.000 0.453 101 D N 1.808 122.013 120.400 -0.326 0.000 2.163 101 D HA 0.560 5.199 4.640 -0.002 0.000 0.248 101 D C -1.352 174.760 176.300 -0.313 0.000 1.035 101 D CA 0.208 54.085 54.000 -0.206 0.000 0.872 101 D CB 2.067 42.799 40.800 -0.113 0.000 1.183 101 D HN 0.281 nan 8.370 nan 0.000 0.445 102 F N 0.531 120.461 119.950 -0.032 0.000 2.532 102 F HA 0.225 4.749 4.527 -0.005 0.000 0.321 102 F C 1.113 176.920 175.800 0.011 0.000 1.089 102 F CA -0.774 57.222 58.000 -0.007 0.000 0.926 102 F CB 1.521 40.513 39.000 -0.012 0.000 1.168 102 F HN 0.146 nan 8.300 nan 0.000 0.459 103 S N 2.319 118.175 115.700 0.260 0.000 2.626 103 S HA 0.350 4.818 4.470 -0.002 0.000 0.257 103 S C 0.023 174.720 174.600 0.162 0.000 1.288 103 S CA -0.987 57.319 58.200 0.177 0.000 0.980 103 S CB 0.485 63.797 63.200 0.186 0.000 0.975 103 S HN 0.386 nan 8.310 nan 0.000 0.577 104 K N 1.379 121.842 120.400 0.105 0.000 2.276 104 K HA 0.297 4.616 4.320 -0.002 0.000 0.259 104 K C -2.562 174.078 176.600 0.067 0.000 1.001 104 K CA -1.849 54.473 56.287 0.058 0.000 0.927 104 K CB -0.618 31.907 32.500 0.042 0.000 0.969 104 K HN 0.454 nan 8.250 nan 0.000 0.490 105 P HA -0.046 nan 4.420 nan 0.000 0.264 105 P C 0.163 177.472 177.300 0.015 0.000 1.183 105 P CA 0.201 63.250 63.100 -0.085 0.000 0.763 105 P CB 0.042 31.642 31.700 -0.168 0.000 0.807 106 F N 1.097 121.100 119.950 0.088 0.000 2.731 106 F HA 0.503 5.027 4.527 -0.006 0.000 0.298 106 F C 0.438 176.319 175.800 0.135 0.000 1.106 106 F CA -0.190 57.888 58.000 0.129 0.000 1.329 106 F CB 0.152 39.270 39.000 0.197 0.000 1.100 106 F HN 0.123 nan 8.300 nan 0.000 0.592 107 M N 0.476 119.917 119.600 -0.264 0.000 2.365 107 M HA 0.475 4.953 4.480 -0.002 0.000 0.287 107 M C -1.496 174.564 176.300 -0.399 0.000 1.154 107 M CA -0.302 54.873 55.300 -0.209 0.000 0.941 107 M CB 2.127 34.660 32.600 -0.112 0.000 1.704 107 M HN -0.090 nan 8.290 nan 0.000 0.479 108 S N 4.154 119.668 115.700 -0.309 0.000 2.651 108 S HA 0.953 5.421 4.470 -0.002 0.000 0.291 108 S C -0.940 173.437 174.600 -0.373 0.000 1.141 108 S CA -0.759 57.244 58.200 -0.329 0.000 1.027 108 S CB 1.502 64.577 63.200 -0.208 0.000 1.043 108 S HN 0.650 nan 8.310 nan 0.000 0.530 109 L N -1.266 119.732 121.223 -0.376 0.000 3.064 109 L HA 1.029 5.368 4.340 -0.002 0.000 0.282 109 L C -0.546 176.154 176.870 -0.282 0.000 1.045 109 L CA -0.997 53.643 54.840 -0.333 0.000 0.986 109 L CB 1.125 42.910 42.059 -0.456 0.000 1.571 109 L HN 0.808 nan 8.230 nan 0.000 0.377 110 G N -0.237 108.418 108.800 -0.241 0.000 2.523 110 G HA2 0.540 4.499 3.960 -0.002 0.000 0.291 110 G HA3 0.540 4.499 3.960 -0.002 0.000 0.291 110 G C -1.551 173.202 174.900 -0.245 0.000 1.450 110 G CA -0.932 44.015 45.100 -0.255 0.000 0.790 110 G HN 0.734 nan 8.290 nan 0.000 0.496 111 I N 1.559 121.926 120.570 -0.337 0.000 2.648 111 I HA 0.350 4.519 4.170 -0.002 0.000 0.284 111 I C 0.891 176.875 176.117 -0.221 0.000 1.153 111 I CA 0.509 61.623 61.300 -0.309 0.000 1.426 111 I CB 1.021 38.719 38.000 -0.504 0.000 1.381 111 I HN 0.631 nan 8.210 nan 0.000 0.571 112 S N 5.968 121.585 115.700 -0.139 0.000 2.638 112 S HA 0.702 5.171 4.470 -0.002 0.000 0.274 112 S C -0.806 173.756 174.600 -0.064 0.000 1.157 112 S CA -1.003 57.148 58.200 -0.083 0.000 0.826 112 S CB 1.611 64.783 63.200 -0.047 0.000 1.139 112 S HN 0.382 nan 8.310 nan 0.000 0.474 113 I N 1.673 122.220 120.570 -0.037 0.000 2.336 113 I HA 0.416 4.585 4.170 -0.002 0.000 0.292 113 I C -0.164 175.954 176.117 0.002 0.000 0.991 113 I CA -0.468 60.811 61.300 -0.035 0.000 1.227 113 I CB 1.602 39.575 38.000 -0.045 0.000 1.366 113 I HN 0.663 nan 8.210 nan 0.000 0.466 114 M N 8.559 128.175 119.600 0.027 0.000 2.205 114 M HA 0.637 5.116 4.480 -0.002 0.000 0.344 114 M C -1.115 175.225 176.300 0.067 0.000 1.085 114 M CA -0.509 54.838 55.300 0.078 0.000 1.001 114 M CB 1.206 33.902 32.600 0.160 0.000 1.626 114 M HN 0.614 nan 8.290 nan 0.000 0.442 115 I N 0.865 121.469 120.570 0.057 0.000 2.892 115 I HA 0.593 4.762 4.170 -0.002 0.000 0.306 115 I C -0.987 175.168 176.117 0.062 0.000 1.078 115 I CA -1.134 60.195 61.300 0.049 0.000 1.032 115 I CB 1.897 39.912 38.000 0.026 0.000 1.229 115 I HN 0.680 nan 8.210 nan 0.000 0.435 116 K N 2.837 123.277 120.400 0.065 0.000 2.298 116 K HA 0.260 4.579 4.320 -0.002 0.000 0.280 116 K C -0.396 176.230 176.600 0.043 0.000 1.032 116 K CA -0.433 55.889 56.287 0.059 0.000 0.958 116 K CB 0.764 33.301 32.500 0.061 0.000 0.978 116 K HN 0.575 nan 8.250 nan 0.000 0.472 117 K N 1.554 121.977 120.400 0.038 0.000 2.484 117 K HA -0.024 4.295 4.320 -0.002 0.000 0.280 117 K C 0.788 177.404 176.600 0.027 0.000 1.013 117 K CA 1.186 57.491 56.287 0.031 0.000 1.029 117 K CB 0.465 32.982 32.500 0.028 0.000 0.902 117 K HN 0.952 nan 8.250 nan 0.000 0.481 118 G N 1.951 110.765 108.800 0.023 0.000 2.339 118 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.209 118 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.209 118 G C 0.142 175.053 174.900 0.019 0.000 1.015 118 G CA -0.281 44.831 45.100 0.020 0.000 0.635 118 G HN 0.575 nan 8.290 nan 0.000 0.499 119 T N 4.769 119.336 114.554 0.022 0.000 2.831 119 T HA 0.418 4.766 4.350 -0.002 0.000 0.291 119 T C -1.593 173.112 174.700 0.010 0.000 0.981 119 T CA 0.457 62.569 62.100 0.019 0.000 1.174 119 T CB 1.433 70.315 68.868 0.023 0.000 0.929 119 T HN 0.276 nan 8.240 nan 0.000 0.532 120 P HA 0.210 nan 4.420 nan 0.000 0.232 120 P C -0.750 176.545 177.300 -0.009 0.000 1.738 120 P CA 0.059 63.159 63.100 -0.000 0.000 0.948 120 P CB -0.280 31.420 31.700 0.000 0.000 1.943 121 I N 1.034 121.597 120.570 -0.011 0.000 2.582 121 I HA 0.235 4.404 4.170 -0.002 0.000 0.292 121 I C 0.866 176.971 176.117 -0.019 0.000 1.066 121 I CA -0.630 60.655 61.300 -0.026 0.000 1.053 121 I CB 2.505 40.480 38.000 -0.041 0.000 1.241 121 I HN 0.044 nan 8.210 nan 0.000 0.421 122 E N 2.800 122.988 120.200 -0.021 0.000 2.641 122 E HA 0.145 4.494 4.350 -0.002 0.000 0.224 122 E C -0.125 176.468 176.600 -0.012 0.000 0.951 122 E CA -0.013 56.380 56.400 -0.011 0.000 1.102 122 E CB 1.189 30.885 29.700 -0.006 0.000 1.091 122 E HN 0.689 nan 8.360 nan 0.000 0.507 123 S N -1.268 114.418 115.700 -0.023 0.000 2.615 123 S HA 0.555 5.024 4.470 -0.002 0.000 0.268 123 S C 0.600 175.185 174.600 -0.025 0.000 1.146 123 S CA -0.332 57.862 58.200 -0.010 0.000 0.818 123 S CB 1.105 64.308 63.200 0.005 0.000 1.111 123 S HN -0.031 nan 8.310 nan 0.000 0.465 124 A N 0.723 123.559 122.820 0.027 0.000 1.933 124 A HA -0.036 4.282 4.320 -0.002 0.000 0.218 124 A C 1.931 179.529 177.584 0.023 0.000 1.175 124 A CA 2.031 54.102 52.037 0.056 0.000 0.628 124 A CB -1.247 17.926 19.000 0.288 0.000 0.814 124 A HN 0.968 nan 8.150 nan 0.000 0.444 125 E N -0.180 120.040 120.200 0.032 0.000 2.077 125 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 125 E C 1.334 177.912 176.600 -0.036 0.000 0.989 125 E CA 1.425 57.824 56.400 -0.001 0.000 0.800 125 E CB -0.104 29.592 29.700 -0.008 0.000 0.746 125 E HN 0.547 nan 8.360 nan 0.000 0.452 126 D N 0.370 120.741 120.400 -0.048 0.000 2.104 126 D HA -0.177 4.462 4.640 -0.002 0.000 0.194 126 D C 2.036 178.271 176.300 -0.108 0.000 0.994 126 D CA 0.876 54.838 54.000 -0.063 0.000 0.830 126 D CB -0.259 40.508 40.800 -0.054 0.000 0.959 126 D HN 0.238 nan 8.370 nan 0.000 0.452 127 L N 0.861 121.970 121.223 -0.190 0.000 2.017 127 L HA -0.192 4.146 4.340 -0.002 0.000 0.208 127 L C 2.550 179.233 176.870 -0.311 0.000 1.073 127 L CA 1.532 56.148 54.840 -0.374 0.000 0.745 127 L CB -0.619 40.985 42.059 -0.758 0.000 0.894 127 L HN 0.109 nan 8.230 nan 0.000 0.432 128 S N -0.628 114.954 115.700 -0.196 0.000 2.419 128 S HA -0.217 4.252 4.470 -0.002 0.000 0.233 128 S C 1.871 176.467 174.600 -0.007 0.000 1.016 128 S CA 1.115 59.302 58.200 -0.022 0.000 0.974 128 S CB -0.219 63.012 63.200 0.051 0.000 0.786 128 S HN 0.197 nan 8.310 nan 0.000 0.492 129 K N 1.183 121.561 120.400 -0.036 0.000 2.444 129 K HA 0.197 4.516 4.320 -0.002 0.000 0.193 129 K C 0.497 177.077 176.600 -0.034 0.000 1.024 129 K CA 0.150 56.422 56.287 -0.025 0.000 1.077 129 K CB 0.220 32.705 32.500 -0.025 0.000 0.833 129 K HN 0.826 nan 8.250 nan 0.000 0.517 130 Q N -3.125 116.643 119.800 -0.054 0.000 2.687 130 Q HA 0.379 4.717 4.340 -0.002 0.000 0.305 130 Q C 0.223 176.158 176.000 -0.107 0.000 1.006 130 Q CA -0.700 55.068 55.803 -0.058 0.000 0.763 130 Q CB 1.058 29.770 28.738 -0.043 0.000 1.506 130 Q HN -0.053 nan 8.270 nan 0.000 0.459 131 T N -4.797 109.702 114.554 -0.091 0.000 3.009 131 T HA 0.257 4.606 4.350 -0.002 0.000 0.267 131 T C 0.696 175.371 174.700 -0.042 0.000 0.942 131 T CA 0.255 62.278 62.100 -0.128 0.000 0.883 131 T CB -0.054 68.771 68.868 -0.071 0.000 1.192 131 T HN 0.533 nan 8.240 nan 0.000 0.524 132 E N 1.217 121.409 120.200 -0.014 0.000 2.085 132 E HA 0.020 4.368 4.350 -0.002 0.000 0.194 132 E C 0.001 176.622 176.600 0.034 0.000 0.994 132 E CA 0.903 57.310 56.400 0.012 0.000 0.801 132 E CB -0.135 29.572 29.700 0.010 0.000 0.743 132 E HN 0.576 nan 8.360 nan 0.000 0.453 133 I N 1.407 121.998 120.570 0.036 0.000 2.297 133 I HA 0.146 4.314 4.170 -0.002 0.000 0.291 133 I C 0.074 176.265 176.117 0.122 0.000 1.033 133 I CA -0.618 60.727 61.300 0.074 0.000 1.253 133 I CB 1.269 39.300 38.000 0.052 0.000 1.396 133 I HN -0.028 nan 8.210 nan 0.000 0.476 134 A N 7.120 130.036 122.820 0.160 0.000 2.332 134 A HA 0.630 4.948 4.320 -0.002 0.000 0.258 134 A C -0.840 176.841 177.584 0.162 0.000 1.087 134 A CA 0.044 52.200 52.037 0.199 0.000 0.802 134 A CB 0.315 19.476 19.000 0.269 0.000 1.042 134 A HN 0.712 nan 8.150 nan 0.000 0.489 135 Y N -1.899 118.432 120.300 0.052 0.000 2.552 135 Y HA 0.751 5.299 4.550 -0.002 0.000 0.337 135 Y C -0.026 175.807 175.900 -0.112 0.000 1.094 135 Y CA -0.496 57.455 58.100 -0.249 0.000 1.028 135 Y CB 0.767 39.111 38.460 -0.194 0.000 1.321 135 Y HN 1.130 nan 8.280 nan 0.000 0.456 136 G N 0.185 108.956 108.800 -0.048 0.000 2.706 136 G HA2 0.647 4.606 3.960 -0.002 0.000 0.307 136 G HA3 0.647 4.606 3.960 -0.002 0.000 0.307 136 G C -1.297 173.716 174.900 0.187 0.000 1.307 136 G CA -0.403 44.682 45.100 -0.026 0.000 0.790 136 G HN 1.240 nan 8.290 nan 0.000 0.503 137 T N -2.599 112.155 114.554 0.333 0.000 2.804 137 T HA 0.650 4.999 4.350 -0.002 0.000 0.290 137 T C -0.575 174.512 174.700 0.646 0.000 1.099 137 T CA -0.628 61.714 62.100 0.405 0.000 1.011 137 T CB 1.492 70.584 68.868 0.373 0.000 1.291 137 T HN 1.075 nan 8.240 nan 0.000 0.523 138 L N 2.165 123.692 121.223 0.506 0.000 2.483 138 L HA 0.254 4.592 4.340 -0.002 0.000 0.276 138 L C 1.049 178.128 176.870 0.349 0.000 1.213 138 L CA 0.357 55.454 54.840 0.429 0.000 0.843 138 L CB 0.193 42.438 42.059 0.311 0.000 1.107 138 L HN 0.901 nan 8.230 nan 0.000 0.487 139 D N 0.234 120.788 120.400 0.256 0.000 2.352 139 D HA 0.051 4.690 4.640 -0.002 0.000 0.232 139 D C -0.329 175.965 176.300 -0.012 0.000 1.055 139 D CA 0.206 54.248 54.000 0.071 0.000 0.891 139 D CB 0.027 40.867 40.800 0.067 0.000 0.897 139 D HN 0.364 nan 8.370 nan 0.000 0.529 140 S N -1.693 114.043 115.700 0.060 0.000 2.607 140 S HA 0.800 5.269 4.470 -0.002 0.000 0.273 140 S C -0.035 174.607 174.600 0.070 0.000 1.148 140 S CA -0.502 57.721 58.200 0.039 0.000 0.833 140 S CB 2.019 65.245 63.200 0.045 0.000 1.130 140 S HN 0.630 nan 8.310 nan 0.000 0.470 141 G N 0.823 109.654 108.800 0.051 0.000 2.525 141 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.685 141 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.685 141 G C 0.407 175.337 174.900 0.048 0.000 1.290 141 G CA -0.132 45.003 45.100 0.059 0.000 0.915 141 G HN 0.720 nan 8.290 nan 0.000 0.548 142 S N -0.687 115.035 115.700 0.037 0.000 2.383 142 S HA -0.069 4.400 4.470 -0.002 0.000 0.227 142 S C 2.546 177.181 174.600 0.059 0.000 1.026 142 S CA 2.367 60.583 58.200 0.026 0.000 0.981 142 S CB -0.343 62.850 63.200 -0.011 0.000 0.818 142 S HN 0.863 nan 8.310 nan 0.000 0.472 143 T N 1.856 116.455 114.554 0.074 0.000 2.777 143 T HA -0.061 4.287 4.350 -0.002 0.000 0.266 143 T C 1.821 176.725 174.700 0.340 0.000 1.040 143 T CA 1.152 63.340 62.100 0.147 0.000 1.141 143 T CB -0.154 68.782 68.868 0.113 0.000 0.868 143 T HN 0.367 nan 8.240 nan 0.000 0.444 144 K N 0.747 121.304 120.400 0.261 0.000 2.057 144 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 144 K C 2.392 179.035 176.600 0.071 0.000 1.049 144 K CA 1.115 57.564 56.287 0.270 0.000 0.931 144 K CB 0.005 32.596 32.500 0.152 0.000 0.714 144 K HN 0.098 nan 8.250 nan 0.000 0.440 145 E N 0.196 120.407 120.200 0.018 0.000 2.106 145 E HA -0.184 4.164 4.350 -0.002 0.000 0.192 145 E C 1.750 178.296 176.600 -0.091 0.000 0.984 145 E CA 0.907 57.255 56.400 -0.086 0.000 0.806 145 E CB -0.235 29.438 29.700 -0.045 0.000 0.750 145 E HN 0.346 nan 8.360 nan 0.000 0.458 146 F N 0.185 120.034 119.950 -0.169 0.000 2.126 146 F HA -0.246 4.279 4.527 -0.003 0.000 0.299 146 F C 1.971 177.554 175.800 -0.361 0.000 1.096 146 F CA 1.499 59.327 58.000 -0.287 0.000 1.255 146 F CB -0.424 38.343 39.000 -0.388 0.000 0.997 146 F HN -0.052 nan 8.300 nan 0.000 0.479 147 F N 0.172 120.101 119.950 -0.035 0.000 2.163 147 F HA -0.056 4.471 4.527 -0.001 0.000 0.297 147 F C 2.553 178.014 175.800 -0.564 0.000 1.094 147 F CA 1.308 59.242 58.000 -0.110 0.000 1.290 147 F CB -0.695 38.480 39.000 0.292 0.000 1.017 147 F HN -0.154 nan 8.300 nan 0.000 0.483 148 R N 1.413 121.344 120.500 -0.949 0.000 2.105 148 R HA -0.165 4.173 4.340 -0.002 0.000 0.239 148 R C 2.051 177.966 176.300 -0.642 0.000 1.135 148 R CA 1.713 56.928 56.100 -1.475 0.000 0.967 148 R CB -0.494 29.153 30.300 -1.089 0.000 0.861 148 R HN 0.354 nan 8.270 nan 0.000 0.442 149 R N -0.616 119.621 120.500 -0.439 0.000 2.334 149 R HA 0.194 4.533 4.340 -0.002 0.000 0.216 149 R C 0.030 176.163 176.300 -0.278 0.000 0.905 149 R CA 0.217 56.142 56.100 -0.291 0.000 1.064 149 R CB 0.030 30.188 30.300 -0.237 0.000 1.046 149 R HN 0.057 nan 8.270 nan 0.000 0.508 150 S N 0.695 116.188 115.700 -0.345 0.000 2.562 150 S HA 0.106 4.575 4.470 -0.002 0.000 0.281 150 S C 0.333 174.871 174.600 -0.103 0.000 1.333 150 S CA -0.305 57.720 58.200 -0.292 0.000 1.052 150 S CB 1.026 64.029 63.200 -0.329 0.000 0.884 150 S HN 0.448 nan 8.310 nan 0.000 0.506 151 K N 3.065 123.413 120.400 -0.087 0.000 2.355 151 K HA 0.284 4.602 4.320 -0.002 0.000 0.198 151 K C -0.061 176.517 176.600 -0.037 0.000 1.039 151 K CA -0.163 56.099 56.287 -0.041 0.000 1.075 151 K CB 0.263 32.736 32.500 -0.046 0.000 0.870 151 K HN 0.509 nan 8.250 nan 0.000 0.540 152 I N 1.787 122.327 120.570 -0.051 0.000 2.618 152 I HA -0.031 4.138 4.170 -0.002 0.000 0.284 152 I C 1.711 177.754 176.117 -0.122 0.000 1.146 152 I CA 0.261 61.483 61.300 -0.129 0.000 1.425 152 I CB 0.714 38.559 38.000 -0.257 0.000 1.383 152 I HN 0.146 nan 8.210 nan 0.000 0.562 153 A N 7.053 129.799 122.820 -0.125 0.000 1.859 153 A HA -0.163 4.155 4.320 -0.002 0.000 0.217 153 A C 2.232 179.784 177.584 -0.054 0.000 1.198 153 A CA 2.085 54.083 52.037 -0.065 0.000 0.629 153 A CB -0.846 18.115 19.000 -0.065 0.000 0.830 153 A HN 0.602 nan 8.150 nan 0.000 0.446 154 V N -0.844 118.962 119.914 -0.181 0.000 2.324 154 V HA -0.277 3.841 4.120 -0.002 0.000 0.250 154 V C 2.409 178.589 176.094 0.144 0.000 1.060 154 V CA 2.291 64.526 62.300 -0.109 0.000 1.042 154 V CB -1.012 30.657 31.823 -0.258 0.000 0.650 154 V HN 0.555 nan 8.190 nan 0.000 0.450 155 F N 0.424 120.495 119.950 0.203 0.000 2.206 155 F HA -0.046 4.479 4.527 -0.003 0.000 0.298 155 F C 2.240 178.285 175.800 0.409 0.000 1.090 155 F CA 1.229 59.435 58.000 0.345 0.000 1.323 155 F CB -1.150 37.906 39.000 0.093 0.000 1.028 155 F HN 0.295 nan 8.300 nan 0.000 0.492 156 D N 0.254 120.890 120.400 0.393 0.000 2.144 156 D HA -0.185 4.454 4.640 -0.002 0.000 0.200 156 D C 2.236 178.758 176.300 0.369 0.000 0.978 156 D CA 1.210 55.426 54.000 0.361 0.000 0.833 156 D CB -0.034 40.886 40.800 0.202 0.000 0.961 156 D HN 0.172 nan 8.370 nan 0.000 0.470 157 K N -0.449 120.123 120.400 0.286 0.000 2.057 157 K HA -0.135 4.183 4.320 -0.002 0.000 0.207 157 K C 2.117 178.916 176.600 0.331 0.000 1.049 157 K CA 1.085 57.518 56.287 0.243 0.000 0.931 157 K CB -0.077 32.524 32.500 0.169 0.000 0.714 157 K HN 0.191 nan 8.250 nan 0.000 0.440 158 M N -0.298 119.568 119.600 0.443 0.000 2.159 158 M HA -0.188 4.290 4.480 -0.002 0.000 0.263 158 M C 2.061 178.652 176.300 0.485 0.000 1.063 158 M CA 1.535 57.166 55.300 0.553 0.000 1.110 158 M CB -0.401 32.550 32.600 0.585 0.000 1.374 158 M HN 0.427 nan 8.290 nan 0.000 0.411 159 W N 0.952 122.463 121.300 0.352 0.000 2.379 159 W HA -0.179 4.480 4.660 -0.001 0.000 0.307 159 W C 1.693 178.322 176.519 0.183 0.000 1.200 159 W CA 1.697 59.206 57.345 0.272 0.000 1.297 159 W CB -0.341 29.309 29.460 0.316 0.000 1.140 159 W HN 0.135 nan 8.180 nan 0.000 0.507 160 T N 0.454 115.021 114.554 0.021 0.000 2.759 160 T HA -0.312 4.037 4.350 -0.002 0.000 0.269 160 T C 1.322 175.922 174.700 -0.167 0.000 1.042 160 T CA 2.042 64.070 62.100 -0.120 0.000 1.140 160 T CB -0.823 68.083 68.868 0.063 0.000 0.864 160 T HN 0.384 nan 8.240 nan 0.000 0.455 161 Y N 1.406 121.623 120.300 -0.138 0.000 2.184 161 Y HA 0.003 4.551 4.550 -0.003 0.000 0.290 161 Y C 2.237 177.939 175.900 -0.330 0.000 1.129 161 Y CA 1.179 59.168 58.100 -0.185 0.000 1.144 161 Y CB -0.455 37.931 38.460 -0.123 0.000 0.995 161 Y HN 0.101 nan 8.280 nan 0.000 0.513 162 M N 0.524 119.677 119.600 -0.745 0.000 2.159 162 M HA -0.166 4.312 4.480 -0.002 0.000 0.263 162 M C 2.082 177.952 176.300 -0.716 0.000 1.063 162 M CA 2.130 56.875 55.300 -0.925 0.000 1.110 162 M CB -0.285 32.005 32.600 -0.516 0.000 1.374 162 M HN 0.305 nan 8.290 nan 0.000 0.411 163 R N 0.268 120.317 120.500 -0.752 0.000 2.237 163 R HA -0.036 4.302 4.340 -0.002 0.000 0.219 163 R C 1.568 177.679 176.300 -0.314 0.000 1.080 163 R CA 1.690 57.454 56.100 -0.560 0.000 0.995 163 R CB -0.953 28.788 30.300 -0.932 0.000 0.875 163 R HN 0.394 nan 8.270 nan 0.000 0.462 164 S N -1.292 114.180 115.700 -0.380 0.000 2.666 164 S HA 0.473 4.942 4.470 -0.002 0.000 0.239 164 S C 0.744 175.167 174.600 -0.296 0.000 1.031 164 S CA -0.299 57.746 58.200 -0.258 0.000 1.015 164 S CB 0.338 63.422 63.200 -0.192 0.000 0.981 164 S HN 0.410 nan 8.310 nan 0.000 0.547 165 A N 1.938 124.451 122.820 -0.511 0.000 2.531 165 A HA 0.467 4.785 4.320 -0.002 0.000 0.236 165 A C 0.241 177.668 177.584 -0.263 0.000 1.062 165 A CA 0.371 52.115 52.037 -0.490 0.000 0.760 165 A CB 0.118 18.609 19.000 -0.848 0.000 0.995 165 A HN 0.441 nan 8.150 nan 0.000 0.501 166 E N 1.451 121.557 120.200 -0.157 0.000 2.290 166 E HA 0.437 4.785 4.350 -0.002 0.000 0.274 166 E C -2.487 174.074 176.600 -0.064 0.000 0.889 166 E CA -1.358 54.984 56.400 -0.097 0.000 0.760 166 E CB 1.121 30.780 29.700 -0.068 0.000 1.206 166 E HN 0.604 nan 8.360 nan 0.000 0.419 167 P HA 0.043 nan 4.420 nan 0.000 0.269 167 P C -0.173 177.072 177.300 -0.093 0.000 1.217 167 P CA -0.208 62.854 63.100 -0.063 0.000 0.783 167 P CB 0.495 32.161 31.700 -0.057 0.000 0.898 168 S N 0.159 115.815 115.700 -0.074 0.000 2.558 168 S HA 0.022 4.491 4.470 -0.002 0.000 0.293 168 S C 1.037 175.551 174.600 -0.142 0.000 1.292 168 S CA -0.262 57.891 58.200 -0.078 0.000 1.063 168 S CB -0.057 63.164 63.200 0.036 0.000 0.831 168 S HN 0.334 nan 8.310 nan 0.000 0.499 169 V N 3.353 123.078 119.914 -0.316 0.000 3.647 169 V HA 0.436 4.555 4.120 -0.002 0.000 0.279 169 V C 0.102 176.052 176.094 -0.240 0.000 1.314 169 V CA -0.176 61.963 62.300 -0.268 0.000 1.125 169 V CB -1.254 30.346 31.823 -0.373 0.000 0.907 169 V HN 0.638 nan 8.190 nan 0.000 0.434 170 F N 1.458 121.454 119.950 0.077 0.000 2.379 170 F HA 0.697 5.222 4.527 -0.003 0.000 0.332 170 F C 0.300 176.152 175.800 0.087 0.000 1.096 170 F CA -0.831 57.246 58.000 0.128 0.000 1.105 170 F CB 1.733 40.794 39.000 0.101 0.000 1.189 170 F HN 0.030 nan 8.300 nan 0.000 0.515 171 V N 0.618 120.724 119.914 0.320 0.000 2.919 171 V HA 0.559 4.677 4.120 -0.002 0.000 0.316 171 V C 0.482 176.670 176.094 0.157 0.000 1.077 171 V CA -1.042 61.349 62.300 0.151 0.000 0.977 171 V CB 1.953 33.796 31.823 0.032 0.000 1.039 171 V HN 0.867 nan 8.190 nan 0.000 0.441 172 R N 0.653 121.206 120.500 0.089 0.000 2.200 172 R HA 0.174 4.513 4.340 -0.002 0.000 0.208 172 R C 0.685 177.043 176.300 0.096 0.000 1.033 172 R CA 1.298 57.450 56.100 0.087 0.000 1.000 172 R CB 0.166 30.498 30.300 0.054 0.000 0.906 172 R HN 1.052 nan 8.270 nan 0.000 0.462 173 T N -5.610 108.995 114.554 0.086 0.000 2.883 173 T HA 0.198 4.546 4.350 -0.002 0.000 0.301 173 T C 0.660 175.421 174.700 0.103 0.000 1.158 173 T CA -0.825 61.336 62.100 0.101 0.000 1.007 173 T CB 1.847 70.758 68.868 0.071 0.000 1.186 173 T HN -0.165 nan 8.240 nan 0.000 0.499 174 T N 1.310 115.961 114.554 0.163 0.000 2.746 174 T HA -0.034 4.315 4.350 -0.002 0.000 0.267 174 T C 2.378 177.132 174.700 0.091 0.000 1.039 174 T CA 1.767 63.997 62.100 0.217 0.000 1.142 174 T CB -0.801 68.221 68.868 0.256 0.000 0.866 174 T HN 0.863 nan 8.240 nan 0.000 0.444 175 A N 1.472 124.336 122.820 0.074 0.000 1.908 175 A HA -0.148 4.170 4.320 -0.002 0.000 0.218 175 A C 2.206 179.774 177.584 -0.028 0.000 1.181 175 A CA 2.061 54.121 52.037 0.038 0.000 0.627 175 A CB -0.601 18.425 19.000 0.044 0.000 0.818 175 A HN 0.486 nan 8.150 nan 0.000 0.445 176 E N 0.155 120.325 120.200 -0.051 0.000 2.110 176 E HA -0.041 4.308 4.350 -0.002 0.000 0.193 176 E C 1.963 178.432 176.600 -0.218 0.000 0.988 176 E CA 1.609 57.948 56.400 -0.100 0.000 0.804 176 E CB -0.876 28.780 29.700 -0.074 0.000 0.745 176 E HN 0.385 nan 8.360 nan 0.000 0.458 177 G N 0.156 108.713 108.800 -0.404 0.000 2.446 177 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.217 177 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.217 177 G C 1.740 176.346 174.900 -0.491 0.000 1.168 177 G CA 1.143 45.669 45.100 -0.957 0.000 0.771 177 G HN 0.264 nan 8.290 nan 0.000 0.551 178 V N 1.479 121.256 119.914 -0.228 0.000 2.307 178 V HA -0.099 4.020 4.120 -0.002 0.000 0.245 178 V C 3.332 179.426 176.094 -0.001 0.000 1.045 178 V CA 2.012 64.311 62.300 -0.001 0.000 1.024 178 V CB -0.825 31.037 31.823 0.065 0.000 0.651 178 V HN 0.475 nan 8.190 nan 0.000 0.449 179 A N -0.218 122.581 122.820 -0.036 0.000 1.972 179 A HA -0.258 4.061 4.320 -0.002 0.000 0.219 179 A C 2.384 179.945 177.584 -0.038 0.000 1.169 179 A CA 2.048 54.069 52.037 -0.028 0.000 0.635 179 A CB -0.559 18.419 19.000 -0.037 0.000 0.810 179 A HN 0.492 nan 8.150 nan 0.000 0.446 180 R N -0.518 119.930 120.500 -0.086 0.000 2.092 180 R HA -0.067 4.272 4.340 -0.002 0.000 0.231 180 R C 1.915 178.241 176.300 0.044 0.000 1.119 180 R CA 1.535 57.556 56.100 -0.132 0.000 0.970 180 R CB -0.333 29.724 30.300 -0.404 0.000 0.864 180 R HN 0.313 nan 8.270 nan 0.000 0.440 181 V N 0.985 121.010 119.914 0.184 0.000 2.295 181 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 181 V C 2.320 178.489 176.094 0.125 0.000 1.049 181 V CA 1.995 64.442 62.300 0.245 0.000 1.024 181 V CB -0.489 31.465 31.823 0.218 0.000 0.648 181 V HN 0.381 nan 8.190 nan 0.000 0.447 182 R N 0.027 120.574 120.500 0.077 0.000 2.120 182 R HA -0.088 4.250 4.340 -0.002 0.000 0.234 182 R C 1.824 178.144 176.300 0.034 0.000 1.123 182 R CA 0.862 56.992 56.100 0.049 0.000 0.975 182 R CB -0.138 30.181 30.300 0.033 0.000 0.866 182 R HN 0.334 nan 8.270 nan 0.000 0.446 183 K N -0.365 120.048 120.400 0.022 0.000 2.358 183 K HA 0.184 4.503 4.320 -0.002 0.000 0.197 183 K C 0.723 177.329 176.600 0.010 0.000 1.025 183 K CA 0.278 56.569 56.287 0.008 0.000 1.104 183 K CB 1.120 33.612 32.500 -0.013 0.000 0.855 183 K HN -0.083 nan 8.250 nan 0.000 0.531 184 S N 0.937 116.658 115.700 0.035 0.000 2.614 184 S HA 0.095 4.564 4.470 -0.002 0.000 0.230 184 S C -0.164 174.469 174.600 0.056 0.000 0.952 184 S CA -0.210 58.016 58.200 0.043 0.000 0.949 184 S CB -0.095 63.156 63.200 0.085 0.000 0.786 184 S HN 0.226 nan 8.310 nan 0.000 0.478 185 K N 0.938 121.365 120.400 0.045 0.000 3.278 185 K HA -0.222 4.097 4.320 -0.002 0.000 0.270 185 K C 0.839 177.468 176.600 0.048 0.000 0.955 185 K CA 0.291 56.601 56.287 0.040 0.000 0.723 185 K CB -2.229 30.288 32.500 0.028 0.000 1.382 185 K HN 0.597 nan 8.250 nan 0.000 0.461 186 G N -0.098 108.739 108.800 0.062 0.000 2.155 186 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.257 186 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.257 186 G C 0.532 175.476 174.900 0.074 0.000 0.983 186 G CA 0.654 45.791 45.100 0.061 0.000 0.676 186 G HN 0.300 nan 8.290 nan 0.000 0.528 187 K N -1.003 119.456 120.400 0.100 0.000 2.414 187 K HA 0.318 4.636 4.320 -0.002 0.000 0.204 187 K C -0.324 176.400 176.600 0.206 0.000 1.026 187 K CA -0.284 56.074 56.287 0.117 0.000 1.108 187 K CB 0.627 33.182 32.500 0.091 0.000 0.855 187 K HN 0.537 nan 8.250 nan 0.000 0.517 188 Y N 0.202 120.538 120.300 0.059 0.000 2.457 188 Y HA 0.532 5.081 4.550 -0.002 0.000 0.343 188 Y C -1.539 174.429 175.900 0.115 0.000 0.994 188 Y CA -1.310 56.840 58.100 0.083 0.000 1.031 188 Y CB 1.685 40.178 38.460 0.055 0.000 1.246 188 Y HN -0.010 nan 8.280 nan 0.000 0.449 189 A N 4.645 127.174 122.820 -0.485 0.000 2.374 189 A HA 0.703 5.021 4.320 -0.002 0.000 0.317 189 A C -2.510 174.774 177.584 -0.501 0.000 1.094 189 A CA -0.592 51.265 52.037 -0.300 0.000 0.765 189 A CB 1.130 20.054 19.000 -0.126 0.000 1.268 189 A HN 0.702 nan 8.150 nan 0.000 0.438 190 Y N 1.370 121.499 120.300 -0.284 0.000 2.391 190 Y HA 0.626 5.175 4.550 -0.002 0.000 0.341 190 Y C -1.280 174.610 175.900 -0.015 0.000 0.965 190 Y CA -1.231 56.790 58.100 -0.133 0.000 1.067 190 Y CB 1.532 40.041 38.460 0.082 0.000 1.199 190 Y HN 0.583 nan 8.280 nan 0.000 0.450 191 L N 7.912 128.857 121.223 -0.462 0.000 2.264 191 L HA 0.638 4.977 4.340 -0.002 0.000 0.289 191 L C -0.476 176.030 176.870 -0.607 0.000 1.044 191 L CA -0.365 54.260 54.840 -0.357 0.000 0.807 191 L CB 0.745 42.730 42.059 -0.125 0.000 1.192 191 L HN 0.728 nan 8.230 nan 0.000 0.425 192 L N -0.055 120.949 121.223 -0.366 0.000 2.828 192 L HA 0.609 4.948 4.340 -0.002 0.000 0.264 192 L C -1.073 175.736 176.870 -0.101 0.000 1.106 192 L CA -1.140 53.548 54.840 -0.254 0.000 0.955 192 L CB 1.758 43.692 42.059 -0.209 0.000 1.558 192 L HN 0.305 nan 8.230 nan 0.000 0.386 193 E N 0.712 120.896 120.200 -0.027 0.000 2.360 193 E HA 0.139 4.487 4.350 -0.002 0.000 0.269 193 E C 0.861 177.481 176.600 0.032 0.000 1.022 193 E CA 0.423 56.810 56.400 -0.021 0.000 0.887 193 E CB 1.401 31.117 29.700 0.026 0.000 0.990 193 E HN 0.695 nan 8.360 nan 0.000 0.426 194 S N 1.749 117.438 115.700 -0.018 0.000 2.400 194 S HA -0.263 4.206 4.470 -0.002 0.000 0.232 194 S C 1.937 176.608 174.600 0.118 0.000 1.025 194 S CA 1.766 59.980 58.200 0.023 0.000 0.993 194 S CB -0.808 62.370 63.200 -0.037 0.000 0.808 194 S HN 0.720 nan 8.310 nan 0.000 0.478 195 T N 0.180 114.819 114.554 0.142 0.000 2.684 195 T HA -0.124 4.225 4.350 -0.002 0.000 0.267 195 T C 1.715 176.735 174.700 0.534 0.000 1.036 195 T CA 1.566 63.859 62.100 0.322 0.000 1.148 195 T CB -0.594 68.524 68.868 0.416 0.000 0.863 195 T HN 0.328 nan 8.240 nan 0.000 0.436 196 M N 2.452 122.293 119.600 0.403 0.000 2.099 196 M HA 0.048 4.527 4.480 -0.002 0.000 0.262 196 M C 2.017 178.512 176.300 0.324 0.000 1.067 196 M CA 1.340 56.860 55.300 0.368 0.000 1.124 196 M CB -1.268 31.509 32.600 0.294 0.000 1.353 196 M HN 0.200 nan 8.290 nan 0.000 0.410 197 N N 0.811 119.661 118.700 0.250 0.000 2.069 197 N HA -0.228 4.511 4.740 -0.002 0.000 0.191 197 N C 1.483 177.123 175.510 0.216 0.000 1.031 197 N CA 2.118 55.286 53.050 0.197 0.000 0.852 197 N CB -0.359 38.207 38.487 0.130 0.000 1.018 197 N HN 0.740 nan 8.380 nan 0.000 0.423 198 E N -1.659 118.709 120.200 0.279 0.000 2.274 198 E HA -0.204 4.144 4.350 -0.002 0.000 0.194 198 E C 1.744 178.569 176.600 0.375 0.000 0.996 198 E CA 0.670 57.258 56.400 0.313 0.000 0.840 198 E CB -0.569 29.324 29.700 0.322 0.000 0.772 198 E HN 0.505 nan 8.360 nan 0.000 0.491 199 Y N 2.021 122.481 120.300 0.266 0.000 2.184 199 Y HA -0.091 4.458 4.550 -0.002 0.000 0.290 199 Y C 2.116 177.964 175.900 -0.087 0.000 1.129 199 Y CA 1.042 59.072 58.100 -0.116 0.000 1.144 199 Y CB -0.035 38.203 38.460 -0.369 0.000 0.995 199 Y HN -0.059 nan 8.280 nan 0.000 0.513 200 I N 0.821 121.382 120.570 -0.016 0.000 2.361 200 I HA -0.279 3.890 4.170 -0.002 0.000 0.251 200 I C 2.331 178.390 176.117 -0.097 0.000 1.133 200 I CA 1.632 62.881 61.300 -0.085 0.000 1.413 200 I CB -1.339 36.702 38.000 0.068 0.000 1.073 200 I HN 0.413 nan 8.210 nan 0.000 0.424 201 E N 0.605 120.791 120.200 -0.023 0.000 2.204 201 E HA -0.225 4.124 4.350 -0.002 0.000 0.195 201 E C 1.450 178.015 176.600 -0.058 0.000 0.990 201 E CA 0.894 57.293 56.400 -0.002 0.000 0.821 201 E CB 0.265 30.005 29.700 0.068 0.000 0.750 201 E HN 0.426 nan 8.360 nan 0.000 0.477 202 Q N 0.174 119.874 119.800 -0.167 0.000 2.280 202 Q HA 0.107 4.446 4.340 -0.002 0.000 0.201 202 Q C -0.217 175.627 176.000 -0.261 0.000 0.890 202 Q CA 0.269 55.949 55.803 -0.206 0.000 0.947 202 Q CB 0.556 29.115 28.738 -0.299 0.000 1.081 202 Q HN 0.019 nan 8.270 nan 0.000 0.502 203 R N 0.708 121.041 120.500 -0.278 0.000 2.604 203 R HA 0.404 4.743 4.340 -0.002 0.000 0.287 203 R C 0.135 176.365 176.300 -0.117 0.000 0.970 203 R CA -0.634 55.324 56.100 -0.238 0.000 0.946 203 R CB 1.076 31.196 30.300 -0.300 0.000 1.127 203 R HN -0.051 nan 8.270 nan 0.000 0.473 204 K N 2.649 123.000 120.400 -0.081 0.000 2.380 204 K HA 0.070 4.389 4.320 -0.002 0.000 0.267 204 K C -1.347 175.234 176.600 -0.033 0.000 0.990 204 K CA -0.968 55.293 56.287 -0.042 0.000 0.946 204 K CB 0.424 32.908 32.500 -0.028 0.000 0.937 204 K HN 0.349 nan 8.250 nan 0.000 0.491 205 P HA 0.070 nan 4.420 nan 0.000 0.256 205 P C -0.754 176.542 177.300 -0.008 0.000 1.335 205 P CA 0.011 63.106 63.100 -0.010 0.000 0.808 205 P CB -0.427 31.272 31.700 -0.001 0.000 1.305 206 c N 1.229 119.819 118.600 -0.016 0.000 4.300 206 c HA -0.109 4.459 4.570 -0.002 0.000 0.304 206 c C 1.078 175.172 174.090 0.006 0.000 1.367 206 c CA 0.928 57.251 56.329 -0.009 0.000 2.032 206 c CB -3.083 39.424 42.510 -0.005 0.000 1.285 206 c HN 0.523 nan 8.230 nan 0.000 0.737 207 D N -0.581 119.825 120.400 0.010 0.000 2.431 207 D HA 0.171 4.809 4.640 -0.002 0.000 0.213 207 D C 0.541 176.860 176.300 0.032 0.000 1.130 207 D CA 0.726 54.738 54.000 0.021 0.000 0.834 207 D CB 0.088 40.900 40.800 0.020 0.000 0.985 207 D HN 0.700 nan 8.370 nan 0.000 0.504 208 T N -2.747 111.827 114.554 0.034 0.000 2.930 208 T HA 0.705 5.053 4.350 -0.002 0.000 0.290 208 T C -0.322 174.408 174.700 0.049 0.000 1.052 208 T CA -0.984 61.145 62.100 0.049 0.000 1.017 208 T CB 2.576 71.481 68.868 0.062 0.000 1.137 208 T HN 0.093 nan 8.240 nan 0.000 0.511 209 M N 1.205 120.839 119.600 0.056 0.000 2.421 209 M HA 0.499 4.978 4.480 -0.002 0.000 0.287 209 M C -1.610 174.726 176.300 0.060 0.000 1.183 209 M CA -0.767 54.566 55.300 0.057 0.000 0.916 209 M CB 2.401 35.028 32.600 0.045 0.000 1.701 209 M HN 0.867 nan 8.290 nan 0.000 0.470 210 K N 3.725 124.165 120.400 0.067 0.000 2.258 210 K HA 0.627 4.945 4.320 -0.002 0.000 0.284 210 K C -1.340 175.285 176.600 0.041 0.000 1.051 210 K CA -0.593 55.730 56.287 0.060 0.000 0.923 210 K CB 0.946 33.493 32.500 0.078 0.000 1.046 210 K HN 0.540 nan 8.250 nan 0.000 0.474 211 V N 0.561 120.490 119.914 0.024 0.000 2.876 211 V HA 0.923 5.042 4.120 -0.002 0.000 0.312 211 V C 0.013 176.110 176.094 0.005 0.000 1.085 211 V CA 0.067 62.375 62.300 0.014 0.000 0.945 211 V CB 0.866 32.693 31.823 0.006 0.000 1.017 211 V HN 1.094 nan 8.190 nan 0.000 0.428 212 G N 1.547 110.351 108.800 0.006 0.000 2.781 212 G HA2 0.391 4.349 3.960 -0.002 0.000 0.683 212 G HA3 0.391 4.349 3.960 -0.002 0.000 0.683 212 G C 0.112 175.014 174.900 0.003 0.000 1.390 212 G CA -0.118 44.986 45.100 0.007 0.000 0.850 212 G HN 2.153 nan 8.290 nan 0.000 0.557 213 G N -0.063 108.741 108.800 0.007 0.000 2.504 213 G HA2 0.538 4.496 3.960 -0.002 0.000 0.288 213 G HA3 0.538 4.496 3.960 -0.002 0.000 0.288 213 G C 0.186 175.073 174.900 -0.022 0.000 1.182 213 G CA -0.261 44.836 45.100 -0.004 0.000 0.894 213 G HN 0.854 nan 8.290 nan 0.000 0.521 214 N N -0.260 118.410 118.700 -0.051 0.000 2.441 214 N HA 0.038 4.777 4.740 -0.002 0.000 0.251 214 N C 1.414 176.856 175.510 -0.114 0.000 1.242 214 N CA -0.270 52.718 53.050 -0.103 0.000 0.898 214 N CB 1.380 39.790 38.487 -0.128 0.000 1.100 214 N HN 0.329 nan 8.380 nan 0.000 0.443 215 L N -0.252 120.832 121.223 -0.232 0.000 2.446 215 L HA 0.068 4.406 4.340 -0.002 0.000 0.219 215 L C 0.391 177.045 176.870 -0.359 0.000 1.116 215 L CA 0.583 55.231 54.840 -0.320 0.000 0.844 215 L CB -0.313 41.330 42.059 -0.694 0.000 0.970 215 L HN 0.620 nan 8.230 nan 0.000 0.457 216 D N -2.151 118.012 120.400 -0.394 0.000 2.759 216 D HA 0.295 4.934 4.640 -0.002 0.000 0.321 216 D C -0.946 175.223 176.300 -0.218 0.000 1.267 216 D CA -0.530 53.306 54.000 -0.274 0.000 0.933 216 D CB 1.507 42.059 40.800 -0.414 0.000 1.431 216 D HN -0.277 nan 8.370 nan 0.000 0.504 217 S N -0.917 114.681 115.700 -0.170 0.000 2.594 217 S HA 0.705 5.174 4.470 -0.002 0.000 0.296 217 S C -0.703 173.783 174.600 -0.189 0.000 1.124 217 S CA -0.868 57.230 58.200 -0.171 0.000 1.011 217 S CB 1.570 64.695 63.200 -0.126 0.000 1.016 217 S HN 0.461 nan 8.310 nan 0.000 0.485 218 K N 0.618 120.874 120.400 -0.240 0.000 2.367 218 K HA 0.862 5.181 4.320 -0.002 0.000 0.272 218 K C -0.558 175.835 176.600 -0.346 0.000 1.046 218 K CA -1.267 54.859 56.287 -0.268 0.000 0.895 218 K CB 1.673 34.007 32.500 -0.278 0.000 1.512 218 K HN 0.670 nan 8.250 nan 0.000 0.433 219 G N 0.105 108.673 108.800 -0.387 0.000 2.718 219 G HA2 0.518 4.476 3.960 -0.002 0.000 0.295 219 G HA3 0.518 4.476 3.960 -0.002 0.000 0.295 219 G C -1.934 172.681 174.900 -0.476 0.000 1.421 219 G CA -0.491 44.326 45.100 -0.472 0.000 0.902 219 G HN 0.241 nan 8.290 nan 0.000 0.501 220 Y N 0.037 120.011 120.300 -0.544 0.000 2.310 220 Y HA 0.669 5.217 4.550 -0.002 0.000 0.326 220 Y C 0.981 176.485 175.900 -0.660 0.000 1.151 220 Y CA -0.649 57.061 58.100 -0.651 0.000 1.195 220 Y CB 1.962 39.838 38.460 -0.974 0.000 1.210 220 Y HN 0.702 nan 8.280 nan 0.000 0.483 221 G N 2.344 111.130 108.800 -0.024 0.000 2.574 221 G HA2 0.600 4.559 3.960 -0.002 0.000 0.299 221 G HA3 0.600 4.559 3.960 -0.002 0.000 0.299 221 G C -1.445 173.813 174.900 0.596 0.000 1.298 221 G CA -0.848 44.422 45.100 0.285 0.000 0.952 221 G HN 0.354 nan 8.290 nan 0.000 0.477 222 I N 1.193 122.075 120.570 0.520 0.000 2.441 222 I HA 0.496 4.664 4.170 -0.002 0.000 0.287 222 I C 0.755 176.972 176.117 0.166 0.000 1.049 222 I CA -0.751 60.734 61.300 0.309 0.000 1.381 222 I CB 0.810 38.919 38.000 0.183 0.000 1.409 222 I HN 0.533 nan 8.210 nan 0.000 0.523 223 A N 5.509 128.319 122.820 -0.017 0.000 2.340 223 A HA 0.903 5.221 4.320 -0.002 0.000 0.331 223 A C -0.047 177.403 177.584 -0.225 0.000 1.140 223 A CA -0.364 51.494 52.037 -0.298 0.000 0.801 223 A CB 1.310 19.937 19.000 -0.622 0.000 1.234 223 A HN 0.777 nan 8.150 nan 0.000 0.469 224 T N -0.605 113.796 114.554 -0.255 0.000 2.896 224 T HA 0.753 5.101 4.350 -0.002 0.000 0.297 224 T C -3.220 171.344 174.700 -0.226 0.000 1.108 224 T CA -2.018 59.964 62.100 -0.197 0.000 1.004 224 T CB 1.467 70.253 68.868 -0.137 0.000 1.159 224 T HN 0.320 nan 8.240 nan 0.000 0.499 225 P HA 0.224 nan 4.420 nan 0.000 0.269 225 P C -0.258 176.945 177.300 -0.162 0.000 1.209 225 P CA -0.492 62.493 63.100 -0.192 0.000 0.776 225 P CB 0.366 31.974 31.700 -0.154 0.000 0.876 226 K N 1.442 121.745 120.400 -0.162 0.000 2.527 226 K HA 0.151 4.470 4.320 -0.002 0.000 0.278 226 K C 1.337 177.884 176.600 -0.088 0.000 0.981 226 K CA 1.241 57.456 56.287 -0.120 0.000 1.009 226 K CB -0.488 31.947 32.500 -0.109 0.000 0.895 226 K HN 0.858 nan 8.250 nan 0.000 0.493 227 G N 1.467 110.225 108.800 -0.069 0.000 2.155 227 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.257 227 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.257 227 G C 0.239 175.107 174.900 -0.053 0.000 0.983 227 G CA 0.654 45.723 45.100 -0.051 0.000 0.676 227 G HN 0.621 nan 8.290 nan 0.000 0.528 228 S N 0.043 115.702 115.700 -0.067 0.000 2.563 228 S HA 0.414 4.883 4.470 -0.002 0.000 0.284 228 S C 1.851 176.422 174.600 -0.049 0.000 1.331 228 S CA 0.930 59.089 58.200 -0.069 0.000 1.047 228 S CB 0.767 63.913 63.200 -0.090 0.000 0.859 228 S HN 1.556 nan 8.310 nan 0.000 0.514 229 S N 3.961 119.634 115.700 -0.045 0.000 2.603 229 S HA 0.075 4.543 4.470 -0.002 0.000 0.220 229 S C 1.196 175.785 174.600 -0.019 0.000 0.967 229 S CA -0.038 58.147 58.200 -0.026 0.000 0.920 229 S CB -0.120 63.068 63.200 -0.021 0.000 0.773 229 S HN 0.611 nan 8.310 nan 0.000 0.529 230 L N 1.530 122.730 121.223 -0.039 0.000 2.463 230 L HA 0.462 4.800 4.340 -0.002 0.000 0.219 230 L C 2.345 179.216 176.870 0.002 0.000 1.088 230 L CA 0.948 55.774 54.840 -0.024 0.000 0.849 230 L CB -1.061 40.939 42.059 -0.098 0.000 1.012 230 L HN 0.390 nan 8.230 nan 0.000 0.468 231 G N -0.075 108.715 108.800 -0.017 0.000 2.529 231 G HA2 -0.443 3.515 3.960 -0.002 0.000 0.219 231 G HA3 -0.443 3.515 3.960 -0.002 0.000 0.219 231 G C 1.484 176.396 174.900 0.019 0.000 1.177 231 G CA 1.255 46.352 45.100 -0.006 0.000 0.773 231 G HN 0.458 nan 8.290 nan 0.000 0.573 232 N N 1.045 119.756 118.700 0.018 0.000 2.043 232 N HA -0.043 4.696 4.740 -0.002 0.000 0.193 232 N C 2.420 177.952 175.510 0.037 0.000 1.037 232 N CA 2.111 55.176 53.050 0.025 0.000 0.851 232 N CB -0.489 38.010 38.487 0.020 0.000 1.027 232 N HN 0.281 nan 8.380 nan 0.000 0.422 233 A N -0.240 122.610 122.820 0.050 0.000 1.933 233 A HA -0.055 4.264 4.320 -0.002 0.000 0.218 233 A C 2.419 180.047 177.584 0.074 0.000 1.175 233 A CA 1.470 53.547 52.037 0.066 0.000 0.628 233 A CB -0.796 18.260 19.000 0.093 0.000 0.814 233 A HN 0.211 nan 8.150 nan 0.000 0.444 234 V N 0.655 120.619 119.914 0.083 0.000 2.358 234 V HA -0.239 3.879 4.120 -0.002 0.000 0.246 234 V C 2.420 178.552 176.094 0.064 0.000 1.047 234 V CA 2.284 64.636 62.300 0.087 0.000 1.035 234 V CB -0.997 30.877 31.823 0.086 0.000 0.658 234 V HN 0.771 nan 8.190 nan 0.000 0.452 235 N N 0.276 119.010 118.700 0.057 0.000 2.106 235 N HA -0.124 4.615 4.740 -0.002 0.000 0.188 235 N C 1.688 177.219 175.510 0.035 0.000 1.029 235 N CA 1.552 54.636 53.050 0.056 0.000 0.848 235 N CB -0.261 38.255 38.487 0.048 0.000 1.007 235 N HN 0.425 nan 8.380 nan 0.000 0.423 236 L N -0.227 121.010 121.223 0.023 0.000 2.083 236 L HA -0.071 4.268 4.340 -0.002 0.000 0.209 236 L C 2.473 179.324 176.870 -0.031 0.000 1.083 236 L CA 1.145 55.986 54.840 0.002 0.000 0.752 236 L CB -0.675 41.387 42.059 0.006 0.000 0.899 236 L HN 0.239 nan 8.230 nan 0.000 0.433 237 A N -0.168 122.634 122.820 -0.029 0.000 1.908 237 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 237 A C 2.370 179.894 177.584 -0.099 0.000 1.181 237 A CA 1.855 53.829 52.037 -0.106 0.000 0.627 237 A CB -0.851 18.129 19.000 -0.033 0.000 0.818 237 A HN 0.183 nan 8.150 nan 0.000 0.445 238 V N 0.220 120.127 119.914 -0.010 0.000 2.295 238 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 238 V C 2.586 178.693 176.094 0.021 0.000 1.049 238 V CA 2.006 64.328 62.300 0.037 0.000 1.024 238 V CB -0.739 31.154 31.823 0.116 0.000 0.648 238 V HN 0.577 nan 8.190 nan 0.000 0.447 239 L N -0.215 121.013 121.223 0.008 0.000 2.017 239 L HA -0.226 4.112 4.340 -0.002 0.000 0.208 239 L C 2.584 179.437 176.870 -0.028 0.000 1.073 239 L CA 2.103 56.944 54.840 0.001 0.000 0.745 239 L CB -0.718 41.341 42.059 -0.000 0.000 0.894 239 L HN 0.331 nan 8.230 nan 0.000 0.432 240 K N 0.865 121.221 120.400 -0.073 0.000 2.032 240 K HA -0.195 4.123 4.320 -0.002 0.000 0.209 240 K C 2.161 178.693 176.600 -0.113 0.000 1.048 240 K CA 1.445 57.664 56.287 -0.114 0.000 0.927 240 K CB -0.138 32.237 32.500 -0.208 0.000 0.712 240 K HN 0.209 nan 8.250 nan 0.000 0.441 241 L N 0.919 122.061 121.223 -0.134 0.000 2.083 241 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 241 L C 2.513 179.381 176.870 -0.004 0.000 1.083 241 L CA 1.430 56.227 54.840 -0.071 0.000 0.752 241 L CB -0.612 41.413 42.059 -0.056 0.000 0.899 241 L HN 0.447 nan 8.230 nan 0.000 0.433 242 N N 0.117 118.825 118.700 0.014 0.000 2.106 242 N HA -0.200 4.539 4.740 -0.002 0.000 0.188 242 N C 1.691 177.214 175.510 0.020 0.000 1.029 242 N CA 1.095 54.168 53.050 0.039 0.000 0.848 242 N CB 0.139 38.654 38.487 0.047 0.000 1.007 242 N HN 0.394 nan 8.380 nan 0.000 0.423 243 E N 0.258 120.461 120.200 0.004 0.000 2.204 243 E HA -0.153 4.195 4.350 -0.002 0.000 0.194 243 E C 1.533 178.135 176.600 0.003 0.000 0.989 243 E CA 0.676 57.077 56.400 0.001 0.000 0.824 243 E CB 0.053 29.750 29.700 -0.006 0.000 0.756 243 E HN 0.488 nan 8.360 nan 0.000 0.477 244 Q N -0.685 119.115 119.800 0.001 0.000 2.444 244 Q HA 0.018 4.356 4.340 -0.002 0.000 0.206 244 Q C 1.036 177.048 176.000 0.019 0.000 0.948 244 Q CA 0.446 56.255 55.803 0.009 0.000 0.946 244 Q CB 0.590 29.334 28.738 0.010 0.000 1.027 244 Q HN 0.427 nan 8.270 nan 0.000 0.513 245 G N 0.728 109.542 108.800 0.024 0.000 2.179 245 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.260 245 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.260 245 G C 0.602 175.530 174.900 0.046 0.000 0.977 245 G CA 0.333 45.453 45.100 0.033 0.000 0.641 245 G HN 0.397 nan 8.290 nan 0.000 0.533 246 L N 0.515 121.763 121.223 0.042 0.000 2.056 246 L HA 0.132 4.471 4.340 -0.002 0.000 0.207 246 L C 2.801 179.709 176.870 0.064 0.000 1.078 246 L CA 2.479 57.346 54.840 0.046 0.000 0.749 246 L CB -0.840 41.239 42.059 0.034 0.000 0.901 246 L HN 0.483 nan 8.230 nan 0.000 0.433 247 L N -0.357 120.918 121.223 0.086 0.000 2.046 247 L HA -0.240 4.099 4.340 -0.002 0.000 0.208 247 L C 2.299 179.298 176.870 0.215 0.000 1.077 247 L CA 1.385 56.325 54.840 0.166 0.000 0.747 247 L CB -0.767 41.424 42.059 0.221 0.000 0.896 247 L HN 0.261 nan 8.230 nan 0.000 0.432 248 D N 0.075 120.560 120.400 0.142 0.000 2.178 248 D HA -0.173 4.466 4.640 -0.002 0.000 0.202 248 D C 2.109 178.494 176.300 0.142 0.000 0.974 248 D CA 0.988 55.062 54.000 0.124 0.000 0.841 248 D CB 0.060 40.901 40.800 0.070 0.000 0.953 248 D HN 0.291 nan 8.370 nan 0.000 0.478 249 K N 0.768 121.241 120.400 0.122 0.000 2.026 249 K HA -0.074 4.245 4.320 -0.002 0.000 0.208 249 K C 2.292 178.993 176.600 0.169 0.000 1.048 249 K CA 0.608 56.963 56.287 0.113 0.000 0.929 249 K CB -0.043 32.502 32.500 0.074 0.000 0.713 249 K HN 0.076 nan 8.250 nan 0.000 0.439 250 L N 0.743 122.088 121.223 0.203 0.000 2.046 250 L HA -0.179 4.159 4.340 -0.002 0.000 0.208 250 L C 2.605 179.859 176.870 0.640 0.000 1.077 250 L CA 1.318 56.352 54.840 0.323 0.000 0.747 250 L CB -0.423 41.626 42.059 -0.017 0.000 0.896 250 L HN 0.199 nan 8.230 nan 0.000 0.432 251 K N 0.936 121.686 120.400 0.583 0.000 2.026 251 K HA -0.231 4.088 4.320 -0.002 0.000 0.208 251 K C 1.843 178.721 176.600 0.463 0.000 1.048 251 K CA 1.900 58.451 56.287 0.439 0.000 0.929 251 K CB -0.174 32.353 32.500 0.045 0.000 0.713 251 K HN 0.151 nan 8.250 nan 0.000 0.439 252 N N 0.492 119.404 118.700 0.354 0.000 2.120 252 N HA -0.198 4.540 4.740 -0.002 0.000 0.188 252 N C 1.636 177.354 175.510 0.346 0.000 1.024 252 N CA 1.545 54.829 53.050 0.390 0.000 0.852 252 N CB -0.067 38.553 38.487 0.222 0.000 1.003 252 N HN 0.276 nan 8.380 nan 0.000 0.424 253 K N -0.593 119.940 120.400 0.222 0.000 1.991 253 K HA -0.170 4.149 4.320 -0.002 0.000 0.212 253 K C 1.599 178.162 176.600 -0.062 0.000 1.049 253 K CA 1.769 58.048 56.287 -0.013 0.000 0.932 253 K CB -0.369 32.000 32.500 -0.218 0.000 0.717 253 K HN 0.315 nan 8.250 nan 0.000 0.441 254 W N -0.484 121.030 121.300 0.356 0.000 2.518 254 W HA -0.012 4.645 4.660 -0.004 0.000 0.273 254 W C 2.107 178.760 176.519 0.224 0.000 1.247 254 W CA -0.082 57.420 57.345 0.262 0.000 1.288 254 W CB -0.143 29.449 29.460 0.220 0.000 1.107 254 W HN 0.231 nan 8.180 nan 0.000 0.586 255 W N -1.857 119.572 121.300 0.216 0.000 2.526 255 W HA -0.081 4.580 4.660 0.001 0.000 0.294 255 W C 1.627 177.894 176.519 -0.420 0.000 1.181 255 W CA 1.038 58.348 57.345 -0.057 0.000 1.373 255 W CB -0.790 28.532 29.460 -0.230 0.000 1.112 255 W HN -0.052 nan 8.180 nan 0.000 0.545 256 Y N 0.087 120.597 120.300 0.349 0.000 2.422 256 Y HA -0.029 4.519 4.550 -0.003 0.000 0.291 256 Y C 2.131 178.087 175.900 0.093 0.000 1.144 256 Y CA 0.574 58.781 58.100 0.180 0.000 1.208 256 Y CB -0.991 37.559 38.460 0.150 0.000 1.195 256 Y HN -0.264 nan 8.280 nan 0.000 0.535 257 D N 0.631 121.149 120.400 0.197 0.000 2.149 257 D HA -0.129 4.510 4.640 -0.002 0.000 0.198 257 D C 1.173 177.480 176.300 0.012 0.000 0.990 257 D CA 1.471 55.514 54.000 0.072 0.000 0.839 257 D CB -0.184 40.619 40.800 0.005 0.000 0.948 257 D HN 0.303 nan 8.370 nan 0.000 0.460 258 K N 0.351 120.745 120.400 -0.009 0.000 2.387 258 K HA 0.227 4.546 4.320 -0.002 0.000 0.198 258 K C 1.012 177.610 176.600 -0.004 0.000 1.022 258 K CA -0.270 56.004 56.287 -0.022 0.000 1.128 258 K CB 0.944 33.420 32.500 -0.039 0.000 0.853 258 K HN -0.011 nan 8.250 nan 0.000 0.523 259 G N 1.194 109.990 108.800 -0.006 0.000 2.667 259 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.250 259 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.250 259 G C -0.001 174.878 174.900 -0.035 0.000 1.212 259 G CA -0.315 44.751 45.100 -0.057 0.000 0.874 259 G HN 0.253 nan 8.290 nan 0.000 0.561 260 E N -1.057 119.107 120.200 -0.059 0.000 2.660 260 E HA 0.194 4.543 4.350 -0.002 0.000 0.216 260 E C -0.195 176.393 176.600 -0.021 0.000 0.986 260 E CA -0.330 56.049 56.400 -0.035 0.000 1.037 260 E CB 0.593 30.263 29.700 -0.050 0.000 1.041 260 E HN 0.325 nan 8.360 nan 0.000 0.480 261 c N 0.000 118.594 118.600 -0.010 0.000 2.653 261 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 261 c CA 0.000 56.333 56.329 0.006 0.000 1.963 261 c CB 0.000 42.509 42.510 -0.001 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568