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 2pgc_1_C DATA FIRST_RESID 4 DATA SEQUENCE INYVILTVAS VDFSYRETXA RLXSSYSKDL IDNAGAKGTR FGSIGTGDHA DATA SEQUENCE GSLIFIQFYD DLTGYQKALE IQSKSSVFKE IXDSGKANIY LRNISTSLPT DATA SEQUENCE KFEQSYEHPK YIVLTRAEAA XSDKDKFLNC INDTASCFKD NGALTLRFGN DATA SEQUENCE LLTGSNVGNY LLGVGYPSXE AIEKTYDELL AHSSYKELXT FAKVNXRNII DATA SEQUENCE KIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 175.976 176.117 -0.236 0.000 1.063 4 I CA 0.000 61.201 61.300 -0.165 0.000 1.566 4 I CB 0.000 37.885 38.000 -0.192 0.000 1.214 5 N N 2.990 121.501 118.700 -0.315 0.000 2.592 5 N HA 0.723 5.463 4.740 0.000 0.000 0.292 5 N C -1.511 173.658 175.510 -0.568 0.000 1.260 5 N CA -0.541 52.362 53.050 -0.246 0.000 0.910 5 N CB 1.157 39.593 38.487 -0.086 0.000 1.257 5 N HN 0.414 nan 8.380 nan 0.000 0.569 6 Y N -1.034 119.305 120.300 0.065 0.000 2.512 6 Y HA 0.571 5.121 4.550 0.000 0.000 0.348 6 Y C -0.569 175.381 175.900 0.084 0.000 0.990 6 Y CA -0.869 57.264 58.100 0.054 0.000 1.033 6 Y CB 1.787 40.284 38.460 0.061 0.000 1.259 6 Y HN -0.003 nan 8.280 nan 0.000 0.461 7 V N 4.437 124.456 119.914 0.174 0.000 2.531 7 V HA 0.434 4.554 4.120 0.000 0.000 0.301 7 V C -0.951 175.121 176.094 -0.036 0.000 1.034 7 V CA -0.712 61.635 62.300 0.079 0.000 0.865 7 V CB 1.642 33.523 31.823 0.097 0.000 0.995 7 V HN 0.439 nan 8.190 nan 0.000 0.424 8 I N 5.884 126.371 120.570 -0.138 0.000 2.354 8 I HA 0.558 4.728 4.170 0.000 0.000 0.292 8 I C -0.366 175.657 176.117 -0.157 0.000 0.989 8 I CA -1.065 60.119 61.300 -0.193 0.000 1.188 8 I CB 1.360 39.176 38.000 -0.305 0.000 1.342 8 I HN 0.375 nan 8.210 nan 0.000 0.457 9 L N 6.128 127.290 121.223 -0.102 0.000 2.356 9 L HA 0.662 5.002 4.340 0.000 0.000 0.277 9 L C -0.044 176.809 176.870 -0.029 0.000 0.996 9 L CA -0.119 54.675 54.840 -0.075 0.000 0.822 9 L CB 1.942 43.956 42.059 -0.075 0.000 1.256 9 L HN 0.514 nan 8.230 nan 0.000 0.413 10 T N 2.119 116.688 114.554 0.026 0.000 2.841 10 T HA 0.740 5.090 4.350 0.000 0.000 0.283 10 T C -0.628 174.058 174.700 -0.023 0.000 1.000 10 T CA -0.592 61.529 62.100 0.035 0.000 0.977 10 T CB 2.045 71.007 68.868 0.157 0.000 0.979 10 T HN 0.176 nan 8.240 nan 0.000 0.446 11 V N 1.969 121.777 119.914 -0.177 0.000 2.531 11 V HA 0.863 4.983 4.120 0.000 0.000 0.301 11 V C -0.268 175.545 176.094 -0.468 0.000 1.034 11 V CA -0.843 61.255 62.300 -0.337 0.000 0.865 11 V CB 1.454 32.940 31.823 -0.561 0.000 0.995 11 V HN 1.137 nan 8.190 nan 0.000 0.424 12 A N 3.153 125.840 122.820 -0.221 0.000 2.414 12 A HA 0.863 5.183 4.320 0.000 0.000 0.306 12 A C -0.066 177.605 177.584 0.146 0.000 1.054 12 A CA -0.446 51.565 52.037 -0.043 0.000 0.724 12 A CB 1.862 20.880 19.000 0.028 0.000 1.267 12 A HN 1.096 nan 8.150 nan 0.000 0.418 13 S N 1.126 117.027 115.700 0.335 0.000 2.537 13 S HA 0.693 5.163 4.470 0.000 0.000 0.275 13 S C -0.392 174.309 174.600 0.169 0.000 1.272 13 S CA -0.405 57.966 58.200 0.285 0.000 1.050 13 S CB 0.837 64.198 63.200 0.268 0.000 0.961 13 S HN 1.047 nan 8.310 nan 0.000 0.496 14 V N 2.621 122.630 119.914 0.158 0.000 2.876 14 V HA 0.407 4.527 4.120 0.000 0.000 0.312 14 V C -0.612 175.576 176.094 0.157 0.000 1.085 14 V CA -1.071 61.319 62.300 0.150 0.000 0.945 14 V CB 2.068 34.002 31.823 0.186 0.000 1.017 14 V HN 0.914 nan 8.190 nan 0.000 0.428 15 D N 1.193 121.678 120.400 0.141 0.000 2.399 15 D HA 0.107 4.747 4.640 0.000 0.000 0.241 15 D C 0.601 177.037 176.300 0.226 0.000 1.133 15 D CA 0.043 54.141 54.000 0.164 0.000 0.890 15 D CB 0.931 41.796 40.800 0.107 0.000 1.201 15 D HN 0.491 nan 8.370 nan 0.000 0.432 16 F N 1.465 121.465 119.950 0.083 0.000 2.234 16 F HA -0.203 4.324 4.527 0.000 0.000 0.299 16 F C 2.441 178.290 175.800 0.081 0.000 1.087 16 F CA 1.403 59.447 58.000 0.074 0.000 1.340 16 F CB 0.035 39.066 39.000 0.051 0.000 1.031 16 F HN 0.323 nan 8.300 nan 0.000 0.500 17 S N -1.722 114.102 115.700 0.207 0.000 2.481 17 S HA -0.206 4.264 4.470 0.000 0.000 0.231 17 S C 1.660 176.331 174.600 0.117 0.000 0.996 17 S CA 0.597 58.874 58.200 0.130 0.000 0.942 17 S CB -1.008 62.280 63.200 0.146 0.000 0.768 17 S HN 0.516 nan 8.310 nan 0.000 0.520 18 Y N 2.037 122.328 120.300 -0.016 0.000 2.457 18 Y HA 0.386 4.936 4.550 0.000 0.000 0.263 18 Y C 2.125 177.995 175.900 -0.050 0.000 1.164 18 Y CA -0.660 57.423 58.100 -0.028 0.000 1.274 18 Y CB -0.032 38.421 38.460 -0.013 0.000 1.097 18 Y HN 0.073 nan 8.280 nan 0.000 0.523 19 R N 0.399 120.853 120.500 -0.076 0.000 2.127 19 R HA -0.196 4.144 4.340 0.000 0.000 0.238 19 R C 1.753 177.964 176.300 -0.148 0.000 1.134 19 R CA 1.712 57.733 56.100 -0.131 0.000 0.975 19 R CB -0.113 30.017 30.300 -0.285 0.000 0.865 19 R HN 0.526 nan 8.270 nan 0.000 0.447 20 E N -0.330 119.761 120.200 -0.182 0.000 2.122 20 E HA -0.014 4.336 4.350 0.000 0.000 0.190 20 E C 0.364 176.837 176.600 -0.211 0.000 0.977 20 E CA 0.356 56.664 56.400 -0.153 0.000 0.820 20 E CB 0.229 29.856 29.700 -0.121 0.000 0.770 20 E HN 0.171 nan 8.360 nan 0.000 0.462 24 R N 0.348 120.745 120.500 -0.172 0.000 2.062 24 R HA 0.162 4.502 4.340 0.000 0.000 0.229 24 R C 0.618 176.826 176.300 -0.154 0.000 1.128 24 R CA 0.827 56.843 56.100 -0.141 0.000 0.960 24 R CB -0.290 29.930 30.300 -0.133 0.000 0.855 24 R HN 0.525 nan 8.270 nan 0.000 0.432 28 S N 0.501 116.198 115.700 -0.005 0.000 2.400 28 S HA -0.096 4.374 4.470 0.000 0.000 0.232 28 S C 1.513 176.156 174.600 0.071 0.000 1.025 28 S CA 1.556 59.772 58.200 0.026 0.000 0.993 28 S CB -0.580 62.632 63.200 0.021 0.000 0.808 28 S HN 0.607 nan 8.310 nan 0.000 0.478 29 Y N 1.251 121.516 120.300 -0.058 0.000 2.314 29 Y HA 0.195 4.745 4.550 0.000 0.000 0.294 29 Y C 2.639 178.561 175.900 0.036 0.000 1.119 29 Y CA 1.308 59.389 58.100 -0.032 0.000 1.179 29 Y CB -0.614 37.781 38.460 -0.108 0.000 1.025 29 Y HN 0.252 nan 8.280 nan 0.000 0.541 30 S N 0.185 115.939 115.700 0.090 0.000 2.356 30 S HA -0.222 4.248 4.470 0.000 0.000 0.223 30 S C 2.335 176.933 174.600 -0.002 0.000 1.032 30 S CA 1.973 60.235 58.200 0.104 0.000 1.005 30 S CB -0.543 62.769 63.200 0.186 0.000 0.867 30 S HN 0.579 nan 8.310 nan 0.000 0.449 31 K N 1.302 121.702 120.400 0.000 0.000 2.074 31 K HA -0.215 4.105 4.320 0.000 0.000 0.209 31 K C 1.700 178.277 176.600 -0.038 0.000 1.048 31 K CA 2.111 58.392 56.287 -0.010 0.000 0.926 31 K CB -1.472 31.027 32.500 -0.002 0.000 0.713 31 K HN 0.441 nan 8.250 nan 0.000 0.444 32 D N 0.256 120.610 120.400 -0.075 0.000 2.104 32 D HA -0.093 4.547 4.640 0.000 0.000 0.194 32 D C 1.878 178.104 176.300 -0.124 0.000 0.994 32 D CA 1.325 55.261 54.000 -0.106 0.000 0.830 32 D CB -0.090 40.620 40.800 -0.151 0.000 0.959 32 D HN 0.459 nan 8.370 nan 0.000 0.452 33 L N -0.131 120.984 121.223 -0.180 0.000 2.072 33 L HA -0.068 4.272 4.340 0.000 0.000 0.205 33 L C 2.646 179.516 176.870 -0.001 0.000 1.079 33 L CA 0.534 55.319 54.840 -0.091 0.000 0.752 33 L CB -0.274 41.734 42.059 -0.085 0.000 0.906 33 L HN 0.082 nan 8.230 nan 0.000 0.436 34 I N -0.156 120.406 120.570 -0.014 0.000 2.179 34 I HA -0.306 3.864 4.170 0.000 0.000 0.242 34 I C 2.026 178.151 176.117 0.012 0.000 1.088 34 I CA 1.429 62.732 61.300 0.004 0.000 1.357 34 I CB -0.311 37.690 38.000 0.001 0.000 1.051 34 I HN 0.308 nan 8.210 nan 0.000 0.409 35 D N 0.244 120.644 120.400 -0.001 0.000 2.213 35 D HA -0.066 4.574 4.640 0.000 0.000 0.205 35 D C 1.456 177.757 176.300 0.002 0.000 0.961 35 D CA 1.118 55.118 54.000 0.001 0.000 0.853 35 D CB -0.050 40.747 40.800 -0.005 0.000 0.967 35 D HN 0.397 nan 8.370 nan 0.000 0.496 36 N N -0.132 118.565 118.700 -0.005 0.000 2.460 36 N HA 0.107 4.847 4.740 0.000 0.000 0.193 36 N C 1.321 176.833 175.510 0.004 0.000 1.080 36 N CA 0.375 53.420 53.050 -0.008 0.000 0.869 36 N CB 0.344 38.816 38.487 -0.026 0.000 1.201 36 N HN -0.030 nan 8.380 nan 0.000 0.457 37 A N 0.109 122.946 122.820 0.027 0.000 2.195 37 A HA 0.485 4.805 4.320 0.000 0.000 0.210 37 A C 1.478 179.141 177.584 0.131 0.000 1.165 37 A CA 0.680 52.757 52.037 0.066 0.000 0.806 37 A CB -0.445 18.625 19.000 0.118 0.000 0.847 37 A HN 0.263 nan 8.150 nan 0.000 0.482 38 G N -1.238 107.631 108.800 0.116 0.000 2.147 38 G HA2 0.069 4.029 3.960 0.000 0.000 0.244 38 G HA3 0.069 4.029 3.960 0.000 0.000 0.244 38 G C 0.416 175.433 174.900 0.196 0.000 1.005 38 G CA 0.367 45.546 45.100 0.131 0.000 0.713 38 G HN 1.592 nan 8.290 nan 0.000 0.515 39 A N -0.108 122.826 122.820 0.190 0.000 2.520 39 A HA 0.543 4.863 4.320 0.000 0.000 0.245 39 A C 1.107 178.669 177.584 -0.037 0.000 1.072 39 A CA 0.387 52.411 52.037 -0.022 0.000 0.761 39 A CB 0.339 19.267 19.000 -0.121 0.000 1.004 39 A HN 0.234 nan 8.150 nan 0.000 0.499 40 K N 1.932 122.299 120.400 -0.055 0.000 2.862 40 K HA 0.362 4.682 4.320 0.000 0.000 0.229 40 K C 0.529 177.175 176.600 0.078 0.000 1.107 40 K CA 0.769 57.067 56.287 0.019 0.000 1.222 40 K CB -0.750 31.767 32.500 0.028 0.000 1.067 40 K HN 1.444 nan 8.250 nan 0.000 0.464 41 G N 0.480 109.311 108.800 0.052 0.000 2.484 41 G HA2 -0.085 3.875 3.960 0.000 0.000 0.685 41 G HA3 -0.085 3.875 3.960 0.000 0.000 0.685 41 G C -0.666 174.207 174.900 -0.044 0.000 1.294 41 G CA -0.592 44.583 45.100 0.124 0.000 0.879 41 G HN 0.215 nan 8.290 nan 0.000 0.646 42 T N -1.232 113.254 114.554 -0.114 0.000 2.883 42 T HA 0.890 5.240 4.350 0.000 0.000 0.301 42 T C -0.654 173.902 174.700 -0.240 0.000 1.158 42 T CA -1.027 60.830 62.100 -0.406 0.000 1.007 42 T CB 2.494 71.124 68.868 -0.397 0.000 1.186 42 T HN 0.866 nan 8.240 nan 0.000 0.499 43 R N 0.674 120.943 120.500 -0.384 0.000 2.744 43 R HA 0.689 5.029 4.340 0.000 0.000 0.279 43 R C -1.919 174.381 176.300 -0.001 0.000 0.977 43 R CA -0.726 55.309 56.100 -0.109 0.000 0.906 43 R CB 2.329 32.585 30.300 -0.073 0.000 1.197 43 R HN 0.776 nan 8.270 nan 0.000 0.463 44 F N 0.179 120.141 119.950 0.020 0.000 2.557 44 F HA 0.695 5.222 4.527 0.000 0.000 0.316 44 F C -0.710 175.135 175.800 0.075 0.000 1.141 44 F CA -0.306 57.789 58.000 0.159 0.000 0.922 44 F CB 2.166 41.342 39.000 0.292 0.000 1.194 44 F HN 0.652 nan 8.300 nan 0.000 0.443 45 G N 1.896 110.317 108.800 -0.631 0.000 2.663 45 G HA2 0.524 4.484 3.960 0.000 0.000 0.299 45 G HA3 0.524 4.484 3.960 0.000 0.000 0.299 45 G C -1.853 172.754 174.900 -0.488 0.000 1.372 45 G CA -0.605 44.191 45.100 -0.507 0.000 0.781 45 G HN 0.930 nan 8.290 nan 0.000 0.491 46 S N -0.739 114.804 115.700 -0.263 0.000 2.475 46 S HA 0.668 5.138 4.470 0.000 0.000 0.298 46 S C -0.213 174.366 174.600 -0.036 0.000 1.119 46 S CA -0.634 57.487 58.200 -0.132 0.000 1.085 46 S CB 1.454 64.614 63.200 -0.067 0.000 1.028 46 S HN 0.562 nan 8.310 nan 0.000 0.489 47 I N 3.208 123.783 120.570 0.008 0.000 2.452 47 I HA 0.247 4.417 4.170 0.000 0.000 0.287 47 I C 1.529 177.693 176.117 0.079 0.000 1.079 47 I CA -0.093 61.240 61.300 0.055 0.000 1.387 47 I CB 0.701 38.751 38.000 0.084 0.000 1.404 47 I HN 1.024 nan 8.210 nan 0.000 0.522 48 G N 4.367 113.219 108.800 0.087 0.000 2.603 48 G HA2 0.036 3.996 3.960 0.000 0.000 0.214 48 G HA3 0.036 3.996 3.960 0.000 0.000 0.214 48 G C 0.553 175.498 174.900 0.074 0.000 1.140 48 G CA 0.609 45.763 45.100 0.090 0.000 0.800 48 G HN 0.604 nan 8.290 nan 0.000 0.533 49 T N -3.747 110.851 114.554 0.074 0.000 2.838 49 T HA 0.677 5.027 4.350 0.000 0.000 0.292 49 T C 0.355 175.098 174.700 0.072 0.000 1.113 49 T CA 0.177 62.311 62.100 0.057 0.000 1.008 49 T CB 2.047 70.937 68.868 0.037 0.000 1.259 49 T HN 1.577 nan 8.240 nan 0.000 0.520 50 G N 0.224 109.052 108.800 0.048 0.000 2.741 50 G HA2 -0.223 3.737 3.960 0.000 0.000 0.222 50 G HA3 -0.223 3.737 3.960 0.000 0.000 0.222 50 G C 0.156 175.061 174.900 0.009 0.000 1.364 50 G CA 0.171 45.296 45.100 0.042 0.000 0.866 50 G HN 0.940 nan 8.290 nan 0.000 0.555 51 D N -0.036 120.324 120.400 -0.067 0.000 2.347 51 D HA 0.048 4.688 4.640 0.000 0.000 0.215 51 D C 1.420 177.589 176.300 -0.219 0.000 0.976 51 D CA 1.327 55.226 54.000 -0.168 0.000 0.884 51 D CB -0.162 40.489 40.800 -0.248 0.000 0.915 51 D HN 0.532 nan 8.370 nan 0.000 0.526 52 H N -0.529 118.591 119.070 0.082 0.000 2.517 52 H HA 0.490 5.046 4.556 0.000 0.000 0.282 52 H C 1.022 176.415 175.328 0.107 0.000 1.023 52 H CA -0.048 56.078 56.048 0.129 0.000 1.169 52 H CB -0.322 29.555 29.762 0.191 0.000 1.454 52 H HN 0.238 nan 8.280 nan 0.000 0.556 53 A N 0.754 123.663 122.820 0.148 0.000 2.580 53 A HA 0.303 4.623 4.320 0.000 0.000 0.244 53 A C 1.596 179.253 177.584 0.122 0.000 1.045 53 A CA 1.123 53.229 52.037 0.114 0.000 0.761 53 A CB -0.367 18.675 19.000 0.069 0.000 0.962 53 A HN 0.641 nan 8.150 nan 0.000 0.512 54 G N 1.849 110.724 108.800 0.126 0.000 2.258 54 G HA2 -0.215 3.745 3.960 0.000 0.000 0.233 54 G HA3 -0.215 3.745 3.960 0.000 0.000 0.233 54 G C 0.711 175.701 174.900 0.150 0.000 1.006 54 G CA 0.370 45.555 45.100 0.142 0.000 0.620 54 G HN 1.208 nan 8.290 nan 0.000 0.511 55 S N 0.454 116.257 115.700 0.173 0.000 2.580 55 S HA 0.585 5.055 4.470 0.000 0.000 0.266 55 S C 0.541 175.183 174.600 0.071 0.000 1.354 55 S CA 0.084 58.388 58.200 0.173 0.000 1.008 55 S CB 0.676 64.027 63.200 0.253 0.000 0.898 55 S HN 0.477 nan 8.310 nan 0.000 0.555 56 L N 2.154 123.399 121.223 0.036 0.000 2.331 56 L HA 0.663 5.003 4.340 0.000 0.000 0.275 56 L C -0.240 176.605 176.870 -0.042 0.000 1.022 56 L CA -0.466 54.339 54.840 -0.058 0.000 0.812 56 L CB 1.240 43.282 42.059 -0.029 0.000 1.257 56 L HN 0.532 nan 8.230 nan 0.000 0.435 57 I N 1.210 121.731 120.570 -0.082 0.000 2.608 57 I HA 0.476 4.646 4.170 0.000 0.000 0.295 57 I C -1.768 174.445 176.117 0.160 0.000 1.049 57 I CA -0.546 60.755 61.300 0.001 0.000 1.063 57 I CB 2.447 40.419 38.000 -0.046 0.000 1.248 57 I HN 0.431 nan 8.210 nan 0.000 0.424 58 F N 8.039 128.015 119.950 0.042 0.000 2.507 58 F HA 0.649 5.176 4.527 0.000 0.000 0.325 58 F C -1.157 174.633 175.800 -0.016 0.000 1.116 58 F CA -0.746 57.322 58.000 0.113 0.000 0.930 58 F CB 1.358 40.469 39.000 0.185 0.000 1.146 58 F HN 0.154 nan 8.300 nan 0.000 0.447 59 I N 5.577 125.787 120.570 -0.600 0.000 2.465 59 I HA 0.404 4.574 4.170 0.000 0.000 0.291 59 I C -1.058 174.435 176.117 -1.039 0.000 1.014 59 I CA -0.657 60.258 61.300 -0.641 0.000 1.093 59 I CB 2.019 39.712 38.000 -0.512 0.000 1.267 59 I HN 0.510 nan 8.210 nan 0.000 0.431 60 Q N 5.244 124.522 119.800 -0.870 0.000 2.365 60 Q HA 0.613 4.953 4.340 0.000 0.000 0.269 60 Q C -1.638 173.802 176.000 -0.935 0.000 1.061 60 Q CA -0.742 54.526 55.803 -0.893 0.000 0.816 60 Q CB 2.890 31.382 28.738 -0.410 0.000 1.325 60 Q HN 0.377 nan 8.270 nan 0.000 0.446 61 F N 1.498 121.113 119.950 -0.558 0.000 2.444 61 F HA 0.510 5.037 4.527 0.000 0.000 0.342 61 F C -0.807 174.635 175.800 -0.596 0.000 1.121 61 F CA -0.805 56.947 58.000 -0.413 0.000 0.997 61 F CB 0.846 39.695 39.000 -0.252 0.000 1.130 61 F HN 0.391 nan 8.300 nan 0.000 0.454 62 Y N 1.027 121.449 120.300 0.204 0.000 2.512 62 Y HA 0.317 4.867 4.550 0.000 0.000 0.348 62 Y C 0.648 176.663 175.900 0.192 0.000 0.990 62 Y CA -1.129 57.071 58.100 0.166 0.000 1.033 62 Y CB 1.495 40.039 38.460 0.141 0.000 1.259 62 Y HN 0.451 nan 8.280 nan 0.000 0.461 63 D N 0.691 121.276 120.400 0.309 0.000 2.234 63 D HA -0.006 4.634 4.640 0.000 0.000 0.205 63 D C -0.348 176.133 176.300 0.302 0.000 0.962 63 D CA 1.441 55.576 54.000 0.224 0.000 0.855 63 D CB 0.129 41.013 40.800 0.140 0.000 0.951 63 D HN 0.743 nan 8.370 nan 0.000 0.500 64 D N -2.179 118.404 120.400 0.304 0.000 2.602 64 D HA 0.168 4.808 4.640 0.000 0.000 0.236 64 D C 0.568 176.874 176.300 0.010 0.000 1.209 64 D CA -0.688 53.438 54.000 0.210 0.000 0.831 64 D CB 0.770 41.639 40.800 0.114 0.000 1.478 64 D HN -0.209 nan 8.370 nan 0.000 0.438 65 L N -0.174 120.905 121.223 -0.240 0.000 2.362 65 L HA -0.051 4.289 4.340 0.000 0.000 0.219 65 L C 1.871 178.645 176.870 -0.160 0.000 1.134 65 L CA 1.000 55.668 54.840 -0.286 0.000 0.807 65 L CB -0.458 41.365 42.059 -0.394 0.000 0.927 65 L HN 0.586 nan 8.230 nan 0.000 0.447 66 T N -0.097 114.389 114.554 -0.113 0.000 2.788 66 T HA -0.123 4.227 4.350 0.000 0.000 0.268 66 T C 1.885 176.507 174.700 -0.129 0.000 1.044 66 T CA 1.352 63.391 62.100 -0.102 0.000 1.139 66 T CB -0.290 68.544 68.868 -0.057 0.000 0.867 66 T HN 0.583 nan 8.240 nan 0.000 0.454 67 G N -0.077 108.654 108.800 -0.115 0.000 2.440 67 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 67 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 67 G C 1.371 175.949 174.900 -0.537 0.000 1.154 67 G CA 0.839 45.836 45.100 -0.171 0.000 0.767 67 G HN 0.520 nan 8.290 nan 0.000 0.552 68 Y N 1.069 120.833 120.300 -0.893 0.000 2.200 68 Y HA -0.119 4.431 4.550 0.000 0.000 0.290 68 Y C 2.881 178.520 175.900 -0.435 0.000 1.137 68 Y CA 1.874 59.417 58.100 -0.928 0.000 1.163 68 Y CB -0.565 37.504 38.460 -0.651 0.000 0.988 68 Y HN 0.371 nan 8.280 nan 0.000 0.518 69 Q N 0.368 119.928 119.800 -0.400 0.000 2.135 69 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 69 Q C 2.363 178.189 176.000 -0.289 0.000 0.981 69 Q CA 2.654 58.243 55.803 -0.356 0.000 0.856 69 Q CB -0.149 28.457 28.738 -0.220 0.000 0.902 69 Q HN 0.499 nan 8.270 nan 0.000 0.425 70 K N 0.172 120.434 120.400 -0.231 0.000 2.057 70 K HA 0.017 4.337 4.320 0.000 0.000 0.206 70 K C 2.040 178.541 176.600 -0.166 0.000 1.050 70 K CA 1.321 57.511 56.287 -0.160 0.000 0.935 70 K CB -1.300 31.140 32.500 -0.101 0.000 0.715 70 K HN 0.482 nan 8.250 nan 0.000 0.439 71 A N 1.151 123.854 122.820 -0.196 0.000 1.908 71 A HA -0.031 4.289 4.320 0.000 0.000 0.218 71 A C 2.447 179.918 177.584 -0.187 0.000 1.181 71 A CA 1.579 53.542 52.037 -0.124 0.000 0.627 71 A CB -0.416 18.593 19.000 0.015 0.000 0.818 71 A HN 0.449 nan 8.150 nan 0.000 0.445 72 L N -0.980 120.037 121.223 -0.343 0.000 2.083 72 L HA -0.214 4.126 4.340 0.000 0.000 0.209 72 L C 2.477 179.209 176.870 -0.231 0.000 1.083 72 L CA 1.801 56.440 54.840 -0.334 0.000 0.752 72 L CB -0.662 41.135 42.059 -0.435 0.000 0.899 72 L HN 0.488 nan 8.230 nan 0.000 0.433 73 E N -0.225 119.858 120.200 -0.194 0.000 2.285 73 E HA -0.127 4.223 4.350 0.000 0.000 0.194 73 E C 2.177 178.711 176.600 -0.110 0.000 0.997 73 E CA 0.417 56.734 56.400 -0.138 0.000 0.845 73 E CB 0.214 29.843 29.700 -0.119 0.000 0.782 73 E HN 0.337 nan 8.360 nan 0.000 0.491 74 I N 1.284 121.788 120.570 -0.110 0.000 2.439 74 I HA -0.215 3.955 4.170 0.000 0.000 0.251 74 I C 2.201 178.279 176.117 -0.064 0.000 1.139 74 I CA 1.306 62.558 61.300 -0.081 0.000 1.438 74 I CB -0.777 37.167 38.000 -0.092 0.000 1.085 74 I HN 0.213 nan 8.210 nan 0.000 0.427 75 Q N 0.607 120.334 119.800 -0.122 0.000 2.002 75 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 75 Q C 2.358 178.231 176.000 -0.211 0.000 0.988 75 Q CA 2.648 58.296 55.803 -0.259 0.000 0.843 75 Q CB -0.145 28.233 28.738 -0.601 0.000 0.908 75 Q HN 0.584 nan 8.270 nan 0.000 0.420 76 S N 0.260 115.857 115.700 -0.171 0.000 2.402 76 S HA -0.152 4.318 4.470 0.000 0.000 0.233 76 S C 1.818 176.411 174.600 -0.012 0.000 1.030 76 S CA 1.387 59.541 58.200 -0.077 0.000 1.003 76 S CB -0.184 62.971 63.200 -0.075 0.000 0.813 76 S HN 0.073 nan 8.310 nan 0.000 0.477 77 K N 0.754 121.146 120.400 -0.012 0.000 2.367 77 K HA 0.355 4.675 4.320 0.000 0.000 0.194 77 K C 0.866 177.493 176.600 0.046 0.000 1.027 77 K CA 0.381 56.676 56.287 0.012 0.000 1.075 77 K CB 0.452 32.949 32.500 -0.004 0.000 0.845 77 K HN 0.492 nan 8.250 nan 0.000 0.529 78 S N 0.765 116.515 115.700 0.082 0.000 2.499 78 S HA 0.152 4.622 4.470 0.000 0.000 0.275 78 S C 1.127 175.819 174.600 0.154 0.000 1.257 78 S CA -0.427 57.857 58.200 0.140 0.000 1.050 78 S CB 0.900 64.251 63.200 0.250 0.000 0.937 78 S HN 0.333 nan 8.310 nan 0.000 0.490 79 S N 3.945 119.709 115.700 0.105 0.000 2.355 79 S HA -0.089 4.381 4.470 0.000 0.000 0.222 79 S C 1.994 176.638 174.600 0.074 0.000 1.031 79 S CA 1.023 59.269 58.200 0.076 0.000 0.993 79 S CB -0.349 62.879 63.200 0.046 0.000 0.859 79 S HN 0.637 nan 8.310 nan 0.000 0.453 80 V N 1.307 121.273 119.914 0.087 0.000 2.324 80 V HA -0.214 3.906 4.120 0.000 0.000 0.250 80 V C 1.880 177.980 176.094 0.010 0.000 1.060 80 V CA 2.009 64.339 62.300 0.051 0.000 1.042 80 V CB -0.583 31.292 31.823 0.087 0.000 0.650 80 V HN 0.544 nan 8.190 nan 0.000 0.450 81 F N 1.549 121.458 119.950 -0.068 0.000 2.146 81 F HA -0.125 4.402 4.527 0.000 0.000 0.298 81 F C 2.355 178.094 175.800 -0.101 0.000 1.096 81 F CA 2.307 60.202 58.000 -0.176 0.000 1.275 81 F CB -0.582 38.336 39.000 -0.138 0.000 1.008 81 F HN 0.108 nan 8.300 nan 0.000 0.480 82 K N 0.527 120.977 120.400 0.083 0.000 2.026 82 K HA -0.229 4.091 4.320 0.000 0.000 0.208 82 K C 1.972 178.508 176.600 -0.106 0.000 1.048 82 K CA 1.839 58.128 56.287 0.003 0.000 0.929 82 K CB -1.392 31.152 32.500 0.073 0.000 0.713 82 K HN 0.620 nan 8.250 nan 0.000 0.439 83 E N -0.398 119.758 120.200 -0.074 0.000 2.058 83 E HA -0.084 4.266 4.350 0.000 0.000 0.194 83 E C 0.887 177.435 176.600 -0.086 0.000 0.997 83 E CA 0.571 56.936 56.400 -0.059 0.000 0.801 83 E CB -0.206 29.477 29.700 -0.028 0.000 0.746 83 E HN 0.619 nan 8.360 nan 0.000 0.450 87 S N -0.164 115.456 115.700 -0.134 0.000 2.383 87 S HA 0.251 4.721 4.470 0.000 0.000 0.229 87 S C 2.564 177.005 174.600 -0.265 0.000 1.030 87 S CA 2.078 60.157 58.200 -0.201 0.000 1.002 87 S CB -0.534 62.459 63.200 -0.345 0.000 0.829 87 S HN 2.128 nan 8.310 nan 0.000 0.467 88 G N 0.439 109.096 108.800 -0.237 0.000 2.155 88 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 88 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 88 G C 0.731 175.470 174.900 -0.269 0.000 0.983 88 G CA 1.001 45.980 45.100 -0.202 0.000 0.676 88 G HN 1.238 nan 8.290 nan 0.000 0.528 89 K N -1.396 118.715 120.400 -0.480 0.000 2.353 89 K HA 0.845 5.165 4.320 0.000 0.000 0.195 89 K C 0.876 177.299 176.600 -0.295 0.000 1.031 89 K CA 1.685 57.635 56.287 -0.562 0.000 1.079 89 K CB 0.606 32.274 32.500 -1.388 0.000 0.857 89 K HN 2.001 nan 8.250 nan 0.000 0.535 90 A N 1.301 123.997 122.820 -0.207 0.000 2.330 90 A HA 0.591 4.911 4.320 0.000 0.000 0.313 90 A C -0.907 176.654 177.584 -0.039 0.000 1.124 90 A CA -0.679 51.328 52.037 -0.050 0.000 0.774 90 A CB 0.475 19.460 19.000 -0.025 0.000 1.198 90 A HN 0.381 nan 8.150 nan 0.000 0.465 91 N N 3.903 122.623 118.700 0.033 0.000 2.573 91 N HA 0.303 5.043 4.740 0.000 0.000 0.262 91 N C -1.132 174.454 175.510 0.126 0.000 1.029 91 N CA -0.423 52.667 53.050 0.066 0.000 0.882 91 N CB 0.583 39.120 38.487 0.083 0.000 1.204 91 N HN 0.608 nan 8.380 nan 0.000 0.519 92 I N 4.426 125.037 120.570 0.068 0.000 2.587 92 I HA -0.081 4.089 4.170 0.000 0.000 0.284 92 I C 0.640 176.824 176.117 0.113 0.000 1.134 92 I CA 0.141 61.468 61.300 0.044 0.000 1.410 92 I CB 0.174 38.199 38.000 0.043 0.000 1.392 92 I HN 0.651 nan 8.210 nan 0.000 0.545 93 Y N 5.487 125.807 120.300 0.034 0.000 2.527 93 Y HA 0.672 5.222 4.550 0.000 0.000 0.247 93 Y C -0.600 175.315 175.900 0.025 0.000 1.138 93 Y CA -0.728 57.392 58.100 0.033 0.000 1.228 93 Y CB 0.521 39.006 38.460 0.041 0.000 1.252 93 Y HN 0.398 nan 8.280 nan 0.000 0.531 94 L N 1.887 123.010 121.223 -0.167 0.000 2.513 94 L HA 0.606 4.946 4.340 0.000 0.000 0.261 94 L C -1.440 175.374 176.870 -0.092 0.000 0.945 94 L CA -1.418 53.356 54.840 -0.110 0.000 0.848 94 L CB 2.336 44.273 42.059 -0.202 0.000 1.334 94 L HN 0.297 nan 8.230 nan 0.000 0.407 95 R N 3.879 124.365 120.500 -0.023 0.000 2.510 95 R HA 0.616 4.956 4.340 0.000 0.000 0.287 95 R C -1.701 174.598 176.300 -0.002 0.000 1.084 95 R CA -0.445 55.654 56.100 -0.002 0.000 0.934 95 R CB 1.263 31.594 30.300 0.051 0.000 1.201 95 R HN 0.786 nan 8.270 nan 0.000 0.431 96 N N 4.213 122.897 118.700 -0.026 0.000 2.405 96 N HA 0.524 5.264 4.740 0.000 0.000 0.285 96 N C -0.912 174.564 175.510 -0.057 0.000 1.262 96 N CA -0.559 52.473 53.050 -0.030 0.000 0.773 96 N CB 2.122 40.593 38.487 -0.027 0.000 1.490 96 N HN 0.446 nan 8.380 nan 0.000 0.486 97 I N 0.304 120.843 120.570 -0.052 0.000 2.441 97 I HA 0.344 4.514 4.170 0.000 0.000 0.295 97 I C 0.192 176.301 176.117 -0.014 0.000 0.994 97 I CA -0.538 60.729 61.300 -0.055 0.000 1.144 97 I CB 1.888 39.851 38.000 -0.063 0.000 1.314 97 I HN 0.224 nan 8.210 nan 0.000 0.445 98 S N 3.108 118.810 115.700 0.004 0.000 2.542 98 S HA 0.565 5.035 4.470 0.000 0.000 0.293 98 S C -0.204 174.385 174.600 -0.019 0.000 1.089 98 S CA -0.556 57.627 58.200 -0.029 0.000 0.961 98 S CB 1.549 64.710 63.200 -0.064 0.000 1.062 98 S HN 0.742 nan 8.310 nan 0.000 0.483 99 T N 1.009 115.490 114.554 -0.122 0.000 2.868 99 T HA 0.526 4.876 4.350 0.000 0.000 0.292 99 T C 0.035 174.581 174.700 -0.258 0.000 1.028 99 T CA -0.530 61.404 62.100 -0.276 0.000 1.059 99 T CB 1.215 69.914 68.868 -0.282 0.000 0.991 99 T HN 0.426 nan 8.240 nan 0.000 0.531 100 S N 1.885 117.411 115.700 -0.290 0.000 2.733 100 S HA 0.526 4.996 4.470 0.000 0.000 0.307 100 S C -0.565 173.939 174.600 -0.160 0.000 1.127 100 S CA -0.929 57.159 58.200 -0.185 0.000 1.097 100 S CB -0.313 62.808 63.200 -0.132 0.000 1.003 100 S HN 0.649 nan 8.310 nan 0.000 0.477 101 L N 4.720 125.888 121.223 -0.091 0.000 2.357 101 L HA 0.523 4.864 4.340 0.000 0.000 0.273 101 L C -2.056 174.836 176.870 0.036 0.000 1.080 101 L CA -2.469 52.361 54.840 -0.017 0.000 0.803 101 L CB 0.572 42.664 42.059 0.055 0.000 1.174 101 L HN 0.415 nan 8.230 nan 0.000 0.443 102 P HA 0.030 nan 4.420 nan 0.000 0.261 102 P C -0.564 176.770 177.300 0.056 0.000 1.183 102 P CA 0.084 63.201 63.100 0.028 0.000 0.761 102 P CB 0.356 32.068 31.700 0.020 0.000 0.785 103 T N -0.315 114.266 114.554 0.046 0.000 2.916 103 T HA 0.415 4.765 4.350 0.000 0.000 0.292 103 T C -0.111 174.630 174.700 0.068 0.000 1.055 103 T CA -1.151 60.977 62.100 0.047 0.000 1.009 103 T CB 1.478 70.356 68.868 0.017 0.000 1.118 103 T HN 0.103 nan 8.240 nan 0.000 0.497 104 K N 1.699 122.140 120.400 0.069 0.000 2.307 104 K HA 0.340 4.660 4.320 0.000 0.000 0.240 104 K C -1.323 175.347 176.600 0.117 0.000 1.214 104 K CA -0.272 56.055 56.287 0.066 0.000 1.149 104 K CB -0.363 32.159 32.500 0.036 0.000 1.668 104 K HN 0.543 nan 8.250 nan 0.000 0.314 105 F N 0.532 120.455 119.950 -0.045 0.000 2.561 105 F HA 0.166 4.693 4.527 0.000 0.000 0.313 105 F C -0.433 175.337 175.800 -0.051 0.000 1.126 105 F CA -0.978 56.991 58.000 -0.051 0.000 0.918 105 F CB 1.715 40.663 39.000 -0.085 0.000 1.199 105 F HN 0.123 nan 8.300 nan 0.000 0.444 106 E N 5.066 124.940 120.200 -0.544 0.000 2.003 106 E HA 0.114 4.464 4.350 0.000 0.000 0.279 106 E C -0.669 175.846 176.600 -0.141 0.000 1.132 106 E CA -0.535 55.694 56.400 -0.285 0.000 0.888 106 E CB 0.444 29.968 29.700 -0.293 0.000 1.056 106 E HN 0.434 nan 8.360 nan 0.000 0.399 107 Q N 1.689 121.528 119.800 0.064 0.000 2.332 107 Q HA 0.101 4.441 4.340 0.000 0.000 0.263 107 Q C -0.313 175.708 176.000 0.035 0.000 0.979 107 Q CA 0.119 55.992 55.803 0.116 0.000 0.885 107 Q CB 1.691 30.458 28.738 0.048 0.000 1.218 107 Q HN 0.366 nan 8.270 nan 0.000 0.405 108 S N 0.269 115.997 115.700 0.047 0.000 2.608 108 S HA 0.578 5.048 4.470 0.000 0.000 0.291 108 S C 0.448 175.050 174.600 0.002 0.000 1.146 108 S CA -0.147 58.064 58.200 0.017 0.000 1.043 108 S CB 0.416 63.634 63.200 0.030 0.000 1.037 108 S HN 0.629 nan 8.310 nan 0.000 0.520 109 Y N 0.571 120.871 120.300 -0.001 0.000 2.482 109 Y HA 0.402 4.952 4.550 0.000 0.000 0.270 109 Y C 0.758 176.661 175.900 0.006 0.000 1.152 109 Y CA 0.217 58.315 58.100 -0.004 0.000 1.292 109 Y CB -0.845 37.613 38.460 -0.004 0.000 1.070 109 Y HN 0.861 nan 8.280 nan 0.000 0.528 110 E N 1.891 122.100 120.200 0.014 0.000 2.415 110 E HA 0.240 4.590 4.350 0.000 0.000 0.260 110 E C 0.207 176.823 176.600 0.027 0.000 1.016 110 E CA 0.308 56.722 56.400 0.024 0.000 0.924 110 E CB -0.098 29.622 29.700 0.033 0.000 0.961 110 E HN 0.800 nan 8.360 nan 0.000 0.459 111 H N 5.073 124.160 119.070 0.029 0.000 3.046 111 H HA 0.126 4.682 4.556 0.000 0.000 0.303 111 H C -2.210 173.142 175.328 0.039 0.000 1.002 111 H CA -1.452 54.616 56.048 0.033 0.000 1.460 111 H CB -0.555 29.227 29.762 0.033 0.000 1.493 111 H HN 0.458 nan 8.280 nan 0.000 0.559 112 P HA 0.150 nan 4.420 nan 0.000 0.274 112 P C 0.492 177.812 177.300 0.032 0.000 1.237 112 P CA -0.450 62.688 63.100 0.062 0.000 0.793 112 P CB 1.347 33.087 31.700 0.066 0.000 0.977 113 K N -0.055 120.372 120.400 0.045 0.000 2.308 113 K HA 0.147 4.467 4.320 0.000 0.000 0.197 113 K C 0.156 176.505 176.600 -0.417 0.000 1.049 113 K CA 0.849 57.052 56.287 -0.140 0.000 0.991 113 K CB -0.322 32.142 32.500 -0.059 0.000 0.836 113 K HN 0.558 nan 8.250 nan 0.000 0.500 114 Y N -1.059 119.316 120.300 0.126 0.000 2.512 114 Y HA 0.603 5.153 4.550 0.000 0.000 0.348 114 Y C -0.295 175.716 175.900 0.186 0.000 0.990 114 Y CA -1.363 56.822 58.100 0.142 0.000 1.033 114 Y CB 1.530 40.079 38.460 0.148 0.000 1.259 114 Y HN -0.126 nan 8.280 nan 0.000 0.461 115 I N 2.509 123.254 120.570 0.291 0.000 2.436 115 I HA 0.433 4.603 4.170 0.000 0.000 0.289 115 I C -1.105 175.171 176.117 0.265 0.000 1.010 115 I CA -0.876 60.567 61.300 0.239 0.000 1.098 115 I CB 1.806 39.881 38.000 0.124 0.000 1.266 115 I HN 0.242 nan 8.210 nan 0.000 0.434 116 V N 7.175 127.284 119.914 0.326 0.000 2.370 116 V HA 0.390 4.510 4.120 0.000 0.000 0.279 116 V C 0.030 176.249 176.094 0.208 0.000 1.029 116 V CA -0.496 61.972 62.300 0.281 0.000 0.870 116 V CB 1.335 33.397 31.823 0.399 0.000 0.984 116 V HN 0.451 nan 8.190 nan 0.000 0.451 117 L N 4.823 126.138 121.223 0.153 0.000 2.295 117 L HA 0.625 4.965 4.340 0.000 0.000 0.285 117 L C 0.091 177.046 176.870 0.143 0.000 1.035 117 L CA -0.061 54.854 54.840 0.125 0.000 0.806 117 L CB 1.840 43.951 42.059 0.086 0.000 1.214 117 L HN 0.580 nan 8.230 nan 0.000 0.426 118 T N 3.082 117.732 114.554 0.160 0.000 2.861 118 T HA 0.500 4.850 4.350 0.000 0.000 0.287 118 T C -0.690 174.113 174.700 0.171 0.000 1.003 118 T CA -0.635 61.576 62.100 0.185 0.000 0.977 118 T CB 2.255 71.279 68.868 0.260 0.000 0.996 118 T HN 0.476 nan 8.240 nan 0.000 0.448 119 R N 1.293 121.888 120.500 0.158 0.000 2.621 119 R HA 0.811 5.151 4.340 0.000 0.000 0.292 119 R C -1.616 174.788 176.300 0.174 0.000 0.969 119 R CA -0.577 55.609 56.100 0.145 0.000 0.887 119 R CB 1.419 31.780 30.300 0.101 0.000 1.180 119 R HN 0.777 nan 8.270 nan 0.000 0.450 120 A N 2.664 125.612 122.820 0.213 0.000 2.539 120 A HA 0.400 4.720 4.320 0.000 0.000 0.296 120 A C -1.496 176.253 177.584 0.274 0.000 1.073 120 A CA -0.727 51.462 52.037 0.253 0.000 0.700 120 A CB 1.872 21.090 19.000 0.364 0.000 1.296 120 A HN 0.779 nan 8.150 nan 0.000 0.405 121 E N 0.465 120.808 120.200 0.239 0.000 2.175 121 E HA 0.672 5.022 4.350 0.000 0.000 0.278 121 E C -0.514 176.279 176.600 0.321 0.000 0.969 121 E CA -0.415 56.128 56.400 0.239 0.000 0.796 121 E CB 1.345 31.137 29.700 0.152 0.000 1.104 121 E HN 1.146 nan 8.360 nan 0.000 0.395 122 A N 2.760 125.833 122.820 0.421 0.000 2.604 122 A HA 0.687 5.007 4.320 0.000 0.000 0.295 122 A C -0.698 177.148 177.584 0.436 0.000 1.067 122 A CA -0.219 52.103 52.037 0.476 0.000 0.683 122 A CB 1.032 20.422 19.000 0.650 0.000 1.281 122 A HN 0.767 nan 8.150 nan 0.000 0.407 126 D N 2.330 122.785 120.400 0.093 0.000 2.325 126 D HA 0.284 4.924 4.640 0.000 0.000 0.225 126 D C 1.943 178.321 176.300 0.130 0.000 1.096 126 D CA 0.791 54.788 54.000 -0.005 0.000 0.844 126 D CB 0.582 41.354 40.800 -0.048 0.000 0.925 126 D HN 0.702 nan 8.370 nan 0.000 0.513 127 K N 1.187 121.730 120.400 0.238 0.000 2.074 127 K HA -0.202 4.118 4.320 0.000 0.000 0.209 127 K C 1.656 178.407 176.600 0.251 0.000 1.048 127 K CA 1.475 57.959 56.287 0.329 0.000 0.926 127 K CB -0.633 32.037 32.500 0.283 0.000 0.713 127 K HN 0.108 nan 8.250 nan 0.000 0.444 128 D N -0.039 120.442 120.400 0.135 0.000 2.103 128 D HA -0.082 4.558 4.640 0.000 0.000 0.199 128 D C 1.993 178.328 176.300 0.059 0.000 0.978 128 D CA 1.159 55.214 54.000 0.092 0.000 0.829 128 D CB -0.030 40.795 40.800 0.041 0.000 0.981 128 D HN 0.511 nan 8.370 nan 0.000 0.464 129 K N 0.183 120.565 120.400 -0.030 0.000 2.074 129 K HA -0.170 4.150 4.320 0.000 0.000 0.209 129 K C 2.143 178.779 176.600 0.060 0.000 1.048 129 K CA 0.758 56.977 56.287 -0.113 0.000 0.926 129 K CB -0.314 31.887 32.500 -0.498 0.000 0.713 129 K HN 0.065 nan 8.250 nan 0.000 0.444 130 F N 1.660 121.622 119.950 0.021 0.000 2.069 130 F HA -0.223 4.304 4.527 0.000 0.000 0.298 130 F C 2.196 177.934 175.800 -0.104 0.000 1.113 130 F CA 1.163 59.211 58.000 0.081 0.000 1.214 130 F CB -0.541 38.444 39.000 -0.025 0.000 0.978 130 F HN -0.078 nan 8.300 nan 0.000 0.474 131 L N 0.533 121.874 121.223 0.198 0.000 2.131 131 L HA -0.232 4.108 4.340 0.000 0.000 0.210 131 L C 1.886 178.738 176.870 -0.031 0.000 1.092 131 L CA 1.760 56.589 54.840 -0.018 0.000 0.759 131 L CB -1.286 40.844 42.059 0.117 0.000 0.903 131 L HN 0.058 nan 8.230 nan 0.000 0.435 132 N N -1.183 117.532 118.700 0.024 0.000 2.043 132 N HA -0.204 4.536 4.740 0.000 0.000 0.193 132 N C 1.949 177.463 175.510 0.006 0.000 1.037 132 N CA 2.009 55.068 53.050 0.015 0.000 0.851 132 N CB -0.635 37.865 38.487 0.021 0.000 1.027 132 N HN 0.441 nan 8.380 nan 0.000 0.422 133 C N 0.115 119.419 119.300 0.006 0.000 2.413 133 C HA -0.058 4.402 4.460 0.000 0.000 0.276 133 C C 2.479 177.450 174.990 -0.032 0.000 1.236 133 C CA 0.123 59.135 59.018 -0.010 0.000 1.735 133 C CB -1.074 26.628 27.740 -0.063 0.000 2.031 133 C HN 0.420 nan 8.230 nan 0.000 0.474 134 I N 2.014 122.530 120.570 -0.091 0.000 2.208 134 I HA -0.152 4.018 4.170 0.000 0.000 0.245 134 I C 2.115 178.201 176.117 -0.053 0.000 1.097 134 I CA 1.498 62.718 61.300 -0.134 0.000 1.363 134 I CB -1.433 36.307 38.000 -0.434 0.000 1.051 134 I HN 0.448 nan 8.210 nan 0.000 0.413 135 N N 0.307 118.983 118.700 -0.041 0.000 2.354 135 N HA -0.128 4.612 4.740 0.000 0.000 0.179 135 N C 1.388 176.918 175.510 0.033 0.000 1.021 135 N CA 0.812 53.871 53.050 0.015 0.000 0.887 135 N CB -0.109 38.384 38.487 0.010 0.000 0.974 135 N HN 0.380 nan 8.380 nan 0.000 0.437 136 D N 0.354 120.767 120.400 0.021 0.000 2.269 136 D HA -0.036 4.604 4.640 0.000 0.000 0.208 136 D C 1.215 177.489 176.300 -0.044 0.000 0.963 136 D CA 0.922 54.941 54.000 0.031 0.000 0.864 136 D CB 0.200 41.045 40.800 0.075 0.000 0.936 136 D HN 0.366 nan 8.370 nan 0.000 0.505 137 T N -2.806 111.700 114.554 -0.079 0.000 3.134 137 T HA 0.451 4.801 4.350 0.000 0.000 0.260 137 T C 1.752 176.525 174.700 0.123 0.000 1.027 137 T CA 0.337 62.325 62.100 -0.186 0.000 0.913 137 T CB 0.705 69.432 68.868 -0.235 0.000 1.046 137 T HN -0.038 nan 8.240 nan 0.000 0.553 138 A N 2.637 125.574 122.820 0.195 0.000 1.948 138 A HA -0.125 4.195 4.320 0.000 0.000 0.220 138 A C 2.661 180.422 177.584 0.296 0.000 1.177 138 A CA 2.250 54.512 52.037 0.375 0.000 0.636 138 A CB -1.167 17.984 19.000 0.252 0.000 0.815 138 A HN 0.782 nan 8.150 nan 0.000 0.449 139 S N -1.323 114.434 115.700 0.095 0.000 2.402 139 S HA -0.182 4.288 4.470 0.000 0.000 0.229 139 S C 1.903 176.509 174.600 0.010 0.000 1.021 139 S CA 1.167 59.381 58.200 0.023 0.000 0.974 139 S CB -1.344 61.855 63.200 -0.003 0.000 0.800 139 S HN 0.562 nan 8.310 nan 0.000 0.484 140 C N 1.038 120.295 119.300 -0.072 0.000 2.391 140 C HA -0.058 4.402 4.460 0.000 0.000 0.276 140 C C 2.330 177.187 174.990 -0.221 0.000 1.217 140 C CA 1.124 59.996 59.018 -0.244 0.000 1.766 140 C CB -1.704 25.709 27.740 -0.545 0.000 2.046 140 C HN 0.654 nan 8.230 nan 0.000 0.475 141 F N 0.384 120.377 119.950 0.071 0.000 2.094 141 F HA -0.072 4.455 4.527 0.000 0.000 0.291 141 F C 2.667 178.576 175.800 0.181 0.000 1.109 141 F CA 1.532 59.634 58.000 0.171 0.000 1.221 141 F CB -1.114 38.038 39.000 0.254 0.000 1.014 141 F HN -0.097 nan 8.300 nan 0.000 0.473 142 K N 0.127 120.715 120.400 0.313 0.000 2.057 142 K HA -0.157 4.163 4.320 0.000 0.000 0.207 142 K C 1.739 178.365 176.600 0.043 0.000 1.049 142 K CA 1.797 58.116 56.287 0.053 0.000 0.931 142 K CB -0.853 31.484 32.500 -0.272 0.000 0.714 142 K HN 0.254 nan 8.250 nan 0.000 0.440 143 D N 0.583 121.000 120.400 0.027 0.000 2.133 143 D HA -0.125 4.515 4.640 0.000 0.000 0.192 143 D C 1.405 177.724 176.300 0.032 0.000 1.001 143 D CA 1.305 55.312 54.000 0.011 0.000 0.844 143 D CB -0.299 40.497 40.800 -0.007 0.000 0.944 143 D HN 0.293 nan 8.370 nan 0.000 0.447 144 N N -0.901 117.833 118.700 0.057 0.000 2.268 144 N HA 0.163 4.903 4.740 0.000 0.000 0.204 144 N C 1.085 176.675 175.510 0.133 0.000 1.124 144 N CA 0.712 53.802 53.050 0.066 0.000 0.838 144 N CB 1.516 40.019 38.487 0.026 0.000 0.994 144 N HN 0.283 nan 8.380 nan 0.000 0.489 145 G N -0.246 108.649 108.800 0.157 0.000 2.192 145 G HA2 -0.188 3.772 3.960 0.000 0.000 0.193 145 G HA3 -0.188 3.772 3.960 0.000 0.000 0.193 145 G C 0.268 175.310 174.900 0.236 0.000 0.999 145 G CA -0.106 45.101 45.100 0.178 0.000 0.659 145 G HN 0.515 nan 8.290 nan 0.000 0.503 146 A N 0.197 123.193 122.820 0.293 0.000 2.540 146 A HA 0.630 4.950 4.320 0.000 0.000 0.239 146 A C 1.482 179.156 177.584 0.150 0.000 1.061 146 A CA 0.928 53.054 52.037 0.148 0.000 0.758 146 A CB 0.185 19.321 19.000 0.226 0.000 0.991 146 A HN 0.763 nan 8.150 nan 0.000 0.502 147 L N 1.541 122.777 121.223 0.021 0.000 2.262 147 L HA 0.152 4.492 4.340 0.000 0.000 0.197 147 L C 1.208 178.145 176.870 0.111 0.000 1.073 147 L CA 1.171 56.053 54.840 0.069 0.000 0.800 147 L CB -0.492 41.584 42.059 0.029 0.000 0.987 147 L HN 0.867 nan 8.230 nan 0.000 0.470 148 T N -1.402 113.114 114.554 -0.064 0.000 2.906 148 T HA 0.648 4.998 4.350 0.000 0.000 0.295 148 T C -0.936 173.468 174.700 -0.493 0.000 1.061 148 T CA -0.543 61.467 62.100 -0.151 0.000 1.000 148 T CB 2.685 71.458 68.868 -0.158 0.000 1.103 148 T HN 0.063 nan 8.240 nan 0.000 0.486 149 L N 1.726 122.536 121.223 -0.687 0.000 2.470 149 L HA 0.734 5.074 4.340 0.000 0.000 0.268 149 L C -1.240 175.354 176.870 -0.460 0.000 0.964 149 L CA -0.760 53.589 54.840 -0.819 0.000 0.839 149 L CB 1.512 42.633 42.059 -1.564 0.000 1.276 149 L HN 0.727 nan 8.230 nan 0.000 0.403 150 R N 4.628 124.955 120.500 -0.289 0.000 2.807 150 R HA 0.637 4.977 4.340 0.000 0.000 0.276 150 R C -1.716 174.584 176.300 -0.000 0.000 0.979 150 R CA -0.734 55.283 56.100 -0.138 0.000 0.928 150 R CB 2.673 32.896 30.300 -0.128 0.000 1.191 150 R HN 0.627 nan 8.270 nan 0.000 0.471 151 F N -0.313 119.555 119.950 -0.137 0.000 2.604 151 F HA 0.625 5.152 4.527 0.000 0.000 0.316 151 F C -0.963 174.791 175.800 -0.076 0.000 1.136 151 F CA -0.087 57.857 58.000 -0.093 0.000 0.989 151 F CB 2.194 41.145 39.000 -0.082 0.000 1.258 151 F HN 0.776 nan 8.300 nan 0.000 0.451 152 G N 3.772 112.040 108.800 -0.886 0.000 2.428 152 G HA2 0.355 4.315 3.960 0.000 0.000 0.305 152 G HA3 0.355 4.315 3.960 0.000 0.000 0.305 152 G C -2.241 172.255 174.900 -0.673 0.000 1.260 152 G CA -1.111 43.553 45.100 -0.728 0.000 0.853 152 G HN 0.704 nan 8.290 nan 0.000 0.480 153 N N -0.898 117.513 118.700 -0.482 0.000 2.272 153 N HA 0.602 5.342 4.740 0.000 0.000 0.305 153 N C -0.698 174.653 175.510 -0.265 0.000 1.103 153 N CA -0.624 52.154 53.050 -0.454 0.000 0.791 153 N CB 2.515 40.670 38.487 -0.554 0.000 1.356 153 N HN 0.396 nan 8.380 nan 0.000 0.486 154 L N 2.242 123.337 121.223 -0.212 0.000 2.418 154 L HA 0.124 4.464 4.340 0.000 0.000 0.274 154 L C 1.016 177.823 176.870 -0.104 0.000 1.135 154 L CA 0.093 54.859 54.840 -0.123 0.000 0.870 154 L CB 0.385 42.391 42.059 -0.088 0.000 1.154 154 L HN 0.546 nan 8.230 nan 0.000 0.462 155 L N 2.296 123.482 121.223 -0.061 0.000 2.446 155 L HA 0.088 4.428 4.340 0.000 0.000 0.219 155 L C 0.837 177.692 176.870 -0.025 0.000 1.116 155 L CA 0.393 55.212 54.840 -0.035 0.000 0.844 155 L CB -0.178 41.890 42.059 0.016 0.000 0.970 155 L HN 0.760 nan 8.230 nan 0.000 0.457 156 T N -3.185 111.355 114.554 -0.024 0.000 2.901 156 T HA 0.734 5.084 4.350 0.000 0.000 0.293 156 T C 0.025 174.719 174.700 -0.010 0.000 1.084 156 T CA -0.126 61.967 62.100 -0.012 0.000 1.008 156 T CB 2.655 71.522 68.868 -0.003 0.000 1.170 156 T HN 0.266 nan 8.240 nan 0.000 0.509 157 G N 0.759 109.560 108.800 0.001 0.000 2.660 157 G HA2 -0.111 3.849 3.960 0.000 0.000 0.247 157 G HA3 -0.111 3.849 3.960 0.000 0.000 0.247 157 G C 0.625 175.532 174.900 0.012 0.000 1.328 157 G CA -0.034 45.072 45.100 0.010 0.000 0.884 157 G HN 1.169 nan 8.290 nan 0.000 0.531 158 S N -0.067 115.647 115.700 0.023 0.000 2.481 158 S HA -0.033 4.437 4.470 0.000 0.000 0.231 158 S C 1.521 176.135 174.600 0.023 0.000 0.996 158 S CA 1.658 59.874 58.200 0.027 0.000 0.942 158 S CB -0.188 63.037 63.200 0.041 0.000 0.768 158 S HN 0.557 nan 8.310 nan 0.000 0.520 159 N N 0.764 119.475 118.700 0.018 0.000 2.321 159 N HA 0.196 4.936 4.740 0.000 0.000 0.242 159 N C -0.441 175.060 175.510 -0.014 0.000 1.141 159 N CA -0.076 52.981 53.050 0.012 0.000 0.864 159 N CB 0.873 39.373 38.487 0.022 0.000 1.100 159 N HN 0.073 nan 8.380 nan 0.000 0.510 160 V N 0.298 120.201 119.914 -0.019 0.000 2.644 160 V HA 0.194 4.314 4.120 0.000 0.000 0.305 160 V C 1.387 177.442 176.094 -0.064 0.000 1.053 160 V CA 1.768 64.043 62.300 -0.042 0.000 1.186 160 V CB 0.010 31.816 31.823 -0.029 0.000 0.895 160 V HN 0.688 nan 8.190 nan 0.000 0.490 161 G N 4.183 112.913 108.800 -0.118 0.000 2.284 161 G HA2 -0.262 3.698 3.960 0.000 0.000 0.230 161 G HA3 -0.262 3.698 3.960 0.000 0.000 0.230 161 G C 0.370 175.120 174.900 -0.250 0.000 1.021 161 G CA 0.278 45.273 45.100 -0.175 0.000 0.619 161 G HN 0.817 nan 8.290 nan 0.000 0.510 162 N N 0.366 118.981 118.700 -0.143 0.000 2.395 162 N HA 0.282 5.022 4.740 0.000 0.000 0.246 162 N C -0.215 175.153 175.510 -0.236 0.000 1.246 162 N CA 0.262 53.258 53.050 -0.089 0.000 0.879 162 N CB 0.254 38.739 38.487 -0.003 0.000 1.098 162 N HN 0.325 nan 8.380 nan 0.000 0.444 163 Y N 0.993 121.203 120.300 -0.150 0.000 2.326 163 Y HA 0.326 4.876 4.550 0.000 0.000 0.333 163 Y C 0.307 176.096 175.900 -0.186 0.000 1.240 163 Y CA -0.313 57.592 58.100 -0.324 0.000 1.365 163 Y CB 0.626 38.735 38.460 -0.585 0.000 1.289 163 Y HN 0.350 nan 8.280 nan 0.000 0.548 164 L N 3.382 124.543 121.223 -0.104 0.000 2.436 164 L HA 0.615 4.955 4.340 0.000 0.000 0.268 164 L C -1.991 174.901 176.870 0.036 0.000 0.974 164 L CA -0.771 54.059 54.840 -0.016 0.000 0.826 164 L CB 1.801 43.823 42.059 -0.061 0.000 1.291 164 L HN 0.597 nan 8.230 nan 0.000 0.406 165 L N 3.980 125.284 121.223 0.134 0.000 2.356 165 L HA 0.923 5.263 4.340 0.000 0.000 0.277 165 L C -0.278 176.639 176.870 0.078 0.000 0.996 165 L CA 0.064 54.998 54.840 0.157 0.000 0.822 165 L CB 1.826 44.023 42.059 0.230 0.000 1.256 165 L HN 0.688 nan 8.230 nan 0.000 0.413 166 G N 4.341 113.148 108.800 0.011 0.000 2.478 166 G HA2 0.632 4.592 3.960 0.000 0.000 0.317 166 G HA3 0.632 4.592 3.960 0.000 0.000 0.317 166 G C -1.745 173.087 174.900 -0.114 0.000 1.259 166 G CA -0.439 44.658 45.100 -0.005 0.000 0.933 166 G HN 0.468 nan 8.290 nan 0.000 0.478 167 V N 1.427 121.285 119.914 -0.093 0.000 2.577 167 V HA 0.758 4.878 4.120 0.000 0.000 0.303 167 V C 0.668 176.584 176.094 -0.296 0.000 1.042 167 V CA -0.692 61.429 62.300 -0.298 0.000 0.872 167 V CB 1.758 33.383 31.823 -0.330 0.000 0.998 167 V HN 0.953 nan 8.190 nan 0.000 0.423 168 G N 2.837 111.411 108.800 -0.375 0.000 2.377 168 G HA2 0.630 4.590 3.960 0.000 0.000 0.299 168 G HA3 0.630 4.590 3.960 0.000 0.000 0.299 168 G C -1.552 173.120 174.900 -0.380 0.000 1.150 168 G CA -0.144 44.826 45.100 -0.217 0.000 0.847 168 G HN 0.488 nan 8.290 nan 0.000 0.501 169 Y N 1.299 121.687 120.300 0.147 0.000 2.553 169 Y HA 0.416 4.966 4.550 0.000 0.000 0.347 169 Y C -1.609 174.401 175.900 0.184 0.000 1.019 169 Y CA -2.065 56.137 58.100 0.170 0.000 1.032 169 Y CB 3.095 41.668 38.460 0.189 0.000 1.284 169 Y HN 0.400 nan 8.280 nan 0.000 0.466 170 P HA 0.056 nan 4.420 nan 0.000 0.235 170 P C -0.166 177.305 177.300 0.285 0.000 1.177 170 P CA 0.757 64.002 63.100 0.242 0.000 0.785 170 P CB 1.035 32.838 31.700 0.172 0.000 0.885 174 A N 1.643 124.452 122.820 -0.019 0.000 1.933 174 A HA -0.059 4.261 4.320 0.000 0.000 0.218 174 A C 2.006 179.525 177.584 -0.108 0.000 1.175 174 A CA 1.442 53.497 52.037 0.030 0.000 0.628 174 A CB -0.606 18.508 19.000 0.190 0.000 0.814 174 A HN 0.360 nan 8.150 nan 0.000 0.444 175 I N -0.718 119.646 120.570 -0.343 0.000 2.202 175 I HA -0.254 3.916 4.170 0.000 0.000 0.242 175 I C 2.545 178.596 176.117 -0.111 0.000 1.091 175 I CA 1.780 62.803 61.300 -0.462 0.000 1.368 175 I CB -0.465 37.230 38.000 -0.509 0.000 1.058 175 I HN 0.539 nan 8.210 nan 0.000 0.410 176 E N 1.458 121.593 120.200 -0.109 0.000 2.058 176 E HA -0.258 4.092 4.350 0.000 0.000 0.194 176 E C 2.091 178.676 176.600 -0.027 0.000 0.997 176 E CA 1.368 57.735 56.400 -0.055 0.000 0.801 176 E CB 0.180 29.840 29.700 -0.068 0.000 0.746 176 E HN 0.215 nan 8.360 nan 0.000 0.450 177 K N -0.003 120.375 120.400 -0.036 0.000 2.097 177 K HA -0.040 4.280 4.320 0.000 0.000 0.205 177 K C 2.216 178.780 176.600 -0.061 0.000 1.050 177 K CA 1.374 57.641 56.287 -0.034 0.000 0.938 177 K CB -0.720 31.770 32.500 -0.017 0.000 0.718 177 K HN 0.183 nan 8.250 nan 0.000 0.442 178 T N 0.632 115.148 114.554 -0.064 0.000 2.674 178 T HA -0.123 4.227 4.350 0.000 0.000 0.265 178 T C 1.805 176.312 174.700 -0.322 0.000 1.039 178 T CA 1.320 63.311 62.100 -0.182 0.000 1.150 178 T CB -0.370 68.441 68.868 -0.095 0.000 0.864 178 T HN 0.164 nan 8.240 nan 0.000 0.427 179 Y N 1.475 121.659 120.300 -0.192 0.000 2.373 179 Y HA -0.060 4.490 4.550 0.000 0.000 0.293 179 Y C 2.383 178.163 175.900 -0.199 0.000 1.129 179 Y CA 0.595 58.568 58.100 -0.213 0.000 1.226 179 Y CB -0.273 38.089 38.460 -0.164 0.000 1.000 179 Y HN 0.157 nan 8.280 nan 0.000 0.549 180 D N 0.131 120.509 120.400 -0.037 0.000 2.104 180 D HA -0.212 4.428 4.640 0.000 0.000 0.194 180 D C 2.001 178.241 176.300 -0.099 0.000 0.994 180 D CA 1.601 55.566 54.000 -0.059 0.000 0.830 180 D CB -0.182 40.591 40.800 -0.045 0.000 0.959 180 D HN 0.436 nan 8.370 nan 0.000 0.452 181 E N -0.484 119.634 120.200 -0.137 0.000 2.046 181 E HA -0.105 4.245 4.350 0.000 0.000 0.190 181 E C 2.103 178.589 176.600 -0.190 0.000 0.982 181 E CA 0.200 56.517 56.400 -0.138 0.000 0.800 181 E CB -0.085 29.529 29.700 -0.143 0.000 0.756 181 E HN 0.031 nan 8.360 nan 0.000 0.449 182 L N 0.785 121.791 121.223 -0.360 0.000 2.012 182 L HA -0.183 4.157 4.340 0.000 0.000 0.210 182 L C 2.148 178.716 176.870 -0.504 0.000 1.073 182 L CA 1.590 56.128 54.840 -0.504 0.000 0.748 182 L CB -0.351 41.212 42.059 -0.826 0.000 0.891 182 L HN 0.234 nan 8.230 nan 0.000 0.431 183 L N -0.769 120.165 121.223 -0.481 0.000 2.265 183 L HA -0.100 4.240 4.340 0.000 0.000 0.215 183 L C 1.562 178.366 176.870 -0.109 0.000 1.117 183 L CA 0.832 55.428 54.840 -0.407 0.000 0.782 183 L CB -0.538 41.401 42.059 -0.202 0.000 0.914 183 L HN 0.351 nan 8.230 nan 0.000 0.441 184 A N -1.861 120.916 122.820 -0.073 0.000 3.003 184 A HA 0.169 4.489 4.320 0.000 0.000 0.301 184 A C -0.198 177.402 177.584 0.027 0.000 1.280 184 A CA -0.288 51.743 52.037 -0.010 0.000 0.973 184 A CB -0.534 18.451 19.000 -0.026 0.000 1.110 184 A HN 0.236 nan 8.150 nan 0.000 0.590 185 H N 0.268 119.321 119.070 -0.028 0.000 2.572 185 H HA 0.332 4.888 4.556 0.000 0.000 0.359 185 H C 1.169 176.525 175.328 0.047 0.000 1.134 185 H CA 0.396 56.441 56.048 -0.006 0.000 1.187 185 H CB 2.349 32.090 29.762 -0.033 0.000 1.597 185 H HN 0.333 nan 8.280 nan 0.000 0.524 186 S N 2.559 118.118 115.700 -0.235 0.000 2.353 186 S HA -0.171 4.299 4.470 0.000 0.000 0.222 186 S C 1.924 176.599 174.600 0.125 0.000 1.035 186 S CA 1.498 59.665 58.200 -0.056 0.000 1.025 186 S CB -0.386 62.723 63.200 -0.151 0.000 0.902 186 S HN 0.513 nan 8.310 nan 0.000 0.440 187 S N 0.701 116.595 115.700 0.324 0.000 2.400 187 S HA -0.073 4.397 4.470 0.000 0.000 0.232 187 S C 1.499 176.183 174.600 0.141 0.000 1.025 187 S CA 1.341 59.684 58.200 0.239 0.000 0.993 187 S CB -0.614 62.736 63.200 0.250 0.000 0.808 187 S HN 0.668 nan 8.310 nan 0.000 0.478 188 Y N 2.048 122.407 120.300 0.099 0.000 2.163 188 Y HA -0.092 4.458 4.550 0.000 0.000 0.288 188 Y C 2.108 177.974 175.900 -0.056 0.000 1.136 188 Y CA 1.556 59.644 58.100 -0.020 0.000 1.147 188 Y CB -0.192 38.261 38.460 -0.012 0.000 0.987 188 Y HN 0.065 nan 8.280 nan 0.000 0.509 189 K N 0.108 120.557 120.400 0.080 0.000 2.147 189 K HA -0.218 4.102 4.320 0.000 0.000 0.205 189 K C 2.161 178.692 176.600 -0.114 0.000 1.049 189 K CA 1.586 57.860 56.287 -0.021 0.000 0.936 189 K CB -0.148 32.383 32.500 0.051 0.000 0.722 189 K HN 0.451 nan 8.250 nan 0.000 0.446 190 E N 0.797 120.951 120.200 -0.076 0.000 2.072 190 E HA -0.130 4.220 4.350 0.000 0.000 0.191 190 E C 0.788 177.265 176.600 -0.205 0.000 0.985 190 E CA 0.198 56.568 56.400 -0.051 0.000 0.801 190 E CB 0.091 29.818 29.700 0.045 0.000 0.750 190 E HN 0.049 nan 8.360 nan 0.000 0.452 194 F N 1.586 121.472 119.950 -0.107 0.000 2.856 194 F HA 0.935 5.462 4.527 0.000 0.000 0.338 194 F C -0.072 175.699 175.800 -0.048 0.000 1.100 194 F CA -0.803 57.157 58.000 -0.067 0.000 1.150 194 F CB 0.382 39.342 39.000 -0.066 0.000 1.101 194 F HN 0.426 nan 8.300 nan 0.000 0.548 195 A N 1.547 124.111 122.820 -0.428 0.000 2.393 195 A HA 0.638 4.958 4.320 0.000 0.000 0.306 195 A C -1.104 176.396 177.584 -0.139 0.000 1.050 195 A CA -0.750 51.151 52.037 -0.226 0.000 0.724 195 A CB 1.422 20.128 19.000 -0.491 0.000 1.248 195 A HN 0.230 nan 8.150 nan 0.000 0.424 196 K N 2.996 123.404 120.400 0.012 0.000 2.425 196 K HA 0.490 4.810 4.320 0.000 0.000 0.259 196 K C -1.058 175.585 176.600 0.071 0.000 0.978 196 K CA -0.412 55.887 56.287 0.020 0.000 0.883 196 K CB 1.228 33.753 32.500 0.042 0.000 1.110 196 K HN 0.501 nan 8.250 nan 0.000 0.436 197 V N 5.295 125.245 119.914 0.060 0.000 2.485 197 V HA -0.065 4.055 4.120 0.000 0.000 0.287 197 V C 0.343 176.492 176.094 0.091 0.000 1.022 197 V CA -0.049 62.314 62.300 0.104 0.000 1.067 197 V CB -0.000 31.893 31.823 0.117 0.000 0.967 197 V HN 0.866 nan 8.190 nan 0.000 0.479 201 N N 4.175 122.920 118.700 0.075 0.000 2.484 201 N HA 0.484 5.224 4.740 0.000 0.000 0.269 201 N C -1.096 174.465 175.510 0.085 0.000 1.237 201 N CA -0.586 52.508 53.050 0.073 0.000 0.838 201 N CB 2.134 40.676 38.487 0.091 0.000 1.593 201 N HN 0.394 nan 8.380 nan 0.000 0.485 202 I N 1.923 122.543 120.570 0.082 0.000 2.412 202 I HA 0.486 4.656 4.170 0.000 0.000 0.296 202 I C -0.092 176.105 176.117 0.133 0.000 0.987 202 I CA -0.676 60.696 61.300 0.120 0.000 1.180 202 I CB 1.294 39.351 38.000 0.095 0.000 1.340 202 I HN 0.276 nan 8.210 nan 0.000 0.455 203 I N 5.320 125.981 120.570 0.152 0.000 2.404 203 I HA 0.320 4.490 4.170 0.000 0.000 0.293 203 I C 0.003 176.188 176.117 0.112 0.000 0.992 203 I CA -0.671 60.687 61.300 0.097 0.000 1.149 203 I CB 1.707 39.733 38.000 0.043 0.000 1.315 203 I HN 0.498 nan 8.210 nan 0.000 0.446 204 K N 6.653 127.070 120.400 0.027 0.000 2.253 204 K HA 0.389 4.709 4.320 0.000 0.000 0.277 204 K C -0.460 176.019 176.600 -0.203 0.000 1.053 204 K CA -0.684 55.504 56.287 -0.166 0.000 0.892 204 K CB 0.690 33.143 32.500 -0.079 0.000 1.102 204 K HN 0.444 nan 8.250 nan 0.000 0.469 205 I N 6.315 126.736 120.570 -0.248 0.000 2.598 205 I HA -0.015 4.155 4.170 0.000 0.000 0.284 205 I C 0.473 176.514 176.117 -0.127 0.000 1.140 205 I CA 0.324 61.536 61.300 -0.147 0.000 1.420 205 I CB -0.182 37.761 38.000 -0.095 0.000 1.387 205 I HN 0.635 nan 8.210 nan 0.000 0.553 206 L N 0.000 121.175 121.223 -0.079 0.000 2.949 206 L HA 0.000 4.340 4.340 0.000 0.000 0.249 206 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 206 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502