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_B DATA FIRST_RESID 2 DATA SEQUENCE SNINYVILTV ASVDFSYRET XARLXSSYSK DLIDNAGAKG TRFGSIGTGD DATA SEQUENCE HAGSLIFIQF YDDLTGYQKA LEIQSKSSVF KEIXDSGKAN IYLRNISTSL DATA SEQUENCE PTKFEQSYEH PKYIVLTRAE AAXSDKDKFL NCINDTASCF KDNGALTLRF DATA SEQUENCE GNLLTGSNVG NYLLGVGYPS XEAIEKTYDE LLAHSSYKEL XTFAKVNXRN DATA SEQUENCE IIKIL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.619 174.600 0.032 0.000 1.055 2 S CA 0.000 58.232 58.200 0.053 0.000 1.107 2 S CB 0.000 63.230 63.200 0.049 0.000 0.593 3 N N 0.960 119.665 118.700 0.008 0.000 2.515 3 N HA 0.246 4.986 4.740 0.000 0.000 0.185 3 N C -0.495 174.990 175.510 -0.042 0.000 1.109 3 N CA 0.329 53.374 53.050 -0.009 0.000 0.903 3 N CB -0.029 38.454 38.487 -0.007 0.000 0.969 3 N HN 0.404 nan 8.380 nan 0.000 0.450 4 I N 1.462 121.992 120.570 -0.067 0.000 2.474 4 I HA 0.047 4.217 4.170 0.000 0.000 0.287 4 I C 0.213 176.178 176.117 -0.254 0.000 1.048 4 I CA -0.162 61.027 61.300 -0.185 0.000 1.383 4 I CB 0.576 38.438 38.000 -0.231 0.000 1.412 4 I HN 0.012 nan 8.210 nan 0.000 0.531 5 N N 4.078 122.567 118.700 -0.351 0.000 2.619 5 N HA 0.558 5.298 4.740 0.000 0.000 0.294 5 N C -1.331 173.802 175.510 -0.628 0.000 1.279 5 N CA -0.692 52.193 53.050 -0.276 0.000 0.867 5 N CB 0.986 39.429 38.487 -0.073 0.000 1.329 5 N HN 0.317 nan 8.380 nan 0.000 0.557 6 Y N -1.072 119.264 120.300 0.060 0.000 2.512 6 Y HA 0.589 5.139 4.550 0.000 0.000 0.348 6 Y C -0.551 175.401 175.900 0.085 0.000 0.990 6 Y CA -0.903 57.226 58.100 0.050 0.000 1.033 6 Y CB 1.728 40.218 38.460 0.051 0.000 1.259 6 Y HN 0.001 nan 8.280 nan 0.000 0.461 7 V N 4.154 124.158 119.914 0.150 0.000 2.531 7 V HA 0.446 4.566 4.120 0.000 0.000 0.301 7 V C -0.908 175.148 176.094 -0.064 0.000 1.034 7 V CA -0.709 61.622 62.300 0.052 0.000 0.865 7 V CB 1.629 33.495 31.823 0.071 0.000 0.995 7 V HN 0.458 nan 8.190 nan 0.000 0.424 8 I N 5.756 126.228 120.570 -0.163 0.000 2.359 8 I HA 0.543 4.713 4.170 0.000 0.000 0.294 8 I C -0.357 175.637 176.117 -0.205 0.000 0.987 8 I CA -0.541 60.627 61.300 -0.220 0.000 1.225 8 I CB 1.415 39.233 38.000 -0.302 0.000 1.366 8 I HN 0.391 nan 8.210 nan 0.000 0.466 9 L N 6.097 127.235 121.223 -0.143 0.000 2.349 9 L HA 0.658 4.998 4.340 0.000 0.000 0.278 9 L C -0.176 176.659 176.870 -0.058 0.000 0.996 9 L CA -0.143 54.629 54.840 -0.114 0.000 0.825 9 L CB 1.866 43.861 42.059 -0.107 0.000 1.243 9 L HN 0.517 nan 8.230 nan 0.000 0.412 10 T N 2.160 116.720 114.554 0.010 0.000 2.841 10 T HA 0.743 5.093 4.350 0.000 0.000 0.283 10 T C -0.629 174.074 174.700 0.004 0.000 1.000 10 T CA -0.573 61.554 62.100 0.045 0.000 0.977 10 T CB 2.200 71.182 68.868 0.189 0.000 0.979 10 T HN 0.171 nan 8.240 nan 0.000 0.446 11 V N 1.862 121.695 119.914 -0.135 0.000 2.588 11 V HA 0.876 4.996 4.120 0.000 0.000 0.304 11 V C -0.391 175.527 176.094 -0.294 0.000 1.042 11 V CA -0.820 61.336 62.300 -0.240 0.000 0.877 11 V CB 1.646 33.200 31.823 -0.449 0.000 0.996 11 V HN 1.133 nan 8.190 nan 0.000 0.425 12 A N 2.986 125.787 122.820 -0.032 0.000 2.414 12 A HA 0.859 5.179 4.320 0.000 0.000 0.306 12 A C -0.110 177.666 177.584 0.320 0.000 1.054 12 A CA -0.516 51.615 52.037 0.156 0.000 0.724 12 A CB 1.816 20.902 19.000 0.143 0.000 1.267 12 A HN 1.045 nan 8.150 nan 0.000 0.418 13 S N 0.648 116.606 115.700 0.429 0.000 2.545 13 S HA 0.675 5.145 4.470 0.000 0.000 0.275 13 S C -0.290 174.412 174.600 0.170 0.000 1.299 13 S CA -0.476 57.882 58.200 0.263 0.000 1.048 13 S CB 0.999 64.283 63.200 0.140 0.000 0.938 13 S HN 1.027 nan 8.310 nan 0.000 0.496 14 V N 2.061 122.066 119.914 0.152 0.000 2.760 14 V HA 0.344 4.464 4.120 0.000 0.000 0.309 14 V C -0.731 175.448 176.094 0.141 0.000 1.077 14 V CA -1.063 61.324 62.300 0.145 0.000 0.910 14 V CB 2.006 33.937 31.823 0.179 0.000 1.008 14 V HN 0.874 nan 8.190 nan 0.000 0.424 15 D N 1.599 122.072 120.400 0.120 0.000 2.472 15 D HA 0.061 4.701 4.640 0.000 0.000 0.237 15 D C 0.674 177.090 176.300 0.193 0.000 1.141 15 D CA 0.167 54.252 54.000 0.141 0.000 0.875 15 D CB 0.646 41.500 40.800 0.089 0.000 1.192 15 D HN 0.502 nan 8.370 nan 0.000 0.450 16 F N 1.902 121.898 119.950 0.076 0.000 2.161 16 F HA -0.261 4.266 4.527 0.000 0.000 0.300 16 F C 2.399 178.250 175.800 0.085 0.000 1.089 16 F CA 1.806 59.850 58.000 0.073 0.000 1.282 16 F CB -0.079 38.950 39.000 0.049 0.000 1.010 16 F HN 0.362 nan 8.300 nan 0.000 0.485 17 S N -1.347 114.464 115.700 0.185 0.000 2.399 17 S HA -0.281 4.189 4.470 0.000 0.000 0.231 17 S C 1.795 176.446 174.600 0.085 0.000 1.022 17 S CA 1.132 59.404 58.200 0.120 0.000 0.983 17 S CB -1.230 62.061 63.200 0.152 0.000 0.803 17 S HN 0.539 nan 8.310 nan 0.000 0.480 18 Y N 2.141 122.420 120.300 -0.035 0.000 2.490 18 Y HA 0.335 4.885 4.550 0.000 0.000 0.281 18 Y C 2.256 178.125 175.900 -0.052 0.000 1.174 18 Y CA -0.621 57.458 58.100 -0.036 0.000 1.295 18 Y CB -0.155 38.295 38.460 -0.017 0.000 1.062 18 Y HN 0.105 nan 8.280 nan 0.000 0.522 19 R N 0.220 120.675 120.500 -0.075 0.000 2.083 19 R HA -0.196 4.144 4.340 0.000 0.000 0.237 19 R C 1.791 178.019 176.300 -0.121 0.000 1.137 19 R CA 2.202 58.230 56.100 -0.120 0.000 0.951 19 R CB -0.053 30.072 30.300 -0.292 0.000 0.851 19 R HN 0.501 nan 8.270 nan 0.000 0.434 20 E N -0.578 119.527 120.200 -0.158 0.000 2.076 20 E HA -0.023 4.327 4.350 0.000 0.000 0.190 20 E C 0.735 177.241 176.600 -0.157 0.000 0.979 20 E CA 0.561 56.891 56.400 -0.117 0.000 0.807 20 E CB -0.050 29.591 29.700 -0.099 0.000 0.761 20 E HN 0.228 nan 8.360 nan 0.000 0.454 24 R N 0.216 120.645 120.500 -0.118 0.000 2.073 24 R HA 0.198 4.538 4.340 0.000 0.000 0.229 24 R C 0.618 176.844 176.300 -0.123 0.000 1.120 24 R CA 0.758 56.799 56.100 -0.099 0.000 0.967 24 R CB -0.349 29.898 30.300 -0.088 0.000 0.862 24 R HN 0.476 nan 8.270 nan 0.000 0.436 28 S N 0.917 116.614 115.700 -0.005 0.000 2.348 28 S HA 0.006 4.476 4.470 0.000 0.000 0.221 28 S C 1.444 176.069 174.600 0.041 0.000 1.033 28 S CA 1.675 59.884 58.200 0.016 0.000 1.010 28 S CB -0.644 62.565 63.200 0.014 0.000 0.891 28 S HN 0.596 nan 8.310 nan 0.000 0.442 29 Y N 2.200 122.460 120.300 -0.066 0.000 2.256 29 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 29 Y C 2.486 178.391 175.900 0.010 0.000 1.155 29 Y CA 1.578 59.649 58.100 -0.048 0.000 1.203 29 Y CB -0.619 37.775 38.460 -0.111 0.000 0.980 29 Y HN 0.201 nan 8.280 nan 0.000 0.530 30 S N -0.010 115.667 115.700 -0.039 0.000 2.348 30 S HA -0.215 4.255 4.470 0.000 0.000 0.221 30 S C 2.359 176.931 174.600 -0.048 0.000 1.033 30 S CA 1.911 60.117 58.200 0.010 0.000 1.010 30 S CB -0.655 62.626 63.200 0.136 0.000 0.891 30 S HN 0.610 nan 8.310 nan 0.000 0.442 31 K N 1.559 121.943 120.400 -0.027 0.000 2.074 31 K HA -0.213 4.107 4.320 0.000 0.000 0.209 31 K C 1.705 178.275 176.600 -0.050 0.000 1.048 31 K CA 1.999 58.273 56.287 -0.022 0.000 0.926 31 K CB -1.411 31.085 32.500 -0.007 0.000 0.713 31 K HN 0.404 nan 8.250 nan 0.000 0.444 32 D N 0.447 120.794 120.400 -0.089 0.000 2.104 32 D HA -0.092 4.548 4.640 0.000 0.000 0.194 32 D C 1.916 178.140 176.300 -0.127 0.000 0.994 32 D CA 1.294 55.230 54.000 -0.105 0.000 0.830 32 D CB -0.106 40.621 40.800 -0.121 0.000 0.959 32 D HN 0.465 nan 8.370 nan 0.000 0.452 33 L N 0.057 121.158 121.223 -0.203 0.000 2.056 33 L HA -0.102 4.238 4.340 0.000 0.000 0.207 33 L C 2.729 179.590 176.870 -0.015 0.000 1.078 33 L CA 0.572 55.347 54.840 -0.108 0.000 0.749 33 L CB -0.279 41.715 42.059 -0.110 0.000 0.901 33 L HN 0.064 nan 8.230 nan 0.000 0.433 34 I N -0.058 120.495 120.570 -0.029 0.000 2.226 34 I HA -0.287 3.883 4.170 0.000 0.000 0.245 34 I C 2.022 178.144 176.117 0.007 0.000 1.100 34 I CA 1.289 62.586 61.300 -0.005 0.000 1.374 34 I CB -0.282 37.716 38.000 -0.003 0.000 1.057 34 I HN 0.290 nan 8.210 nan 0.000 0.413 35 D N 0.403 120.801 120.400 -0.004 0.000 2.137 35 D HA -0.082 4.558 4.640 0.000 0.000 0.202 35 D C 1.648 177.951 176.300 0.005 0.000 0.970 35 D CA 1.086 55.086 54.000 0.001 0.000 0.837 35 D CB -0.249 40.548 40.800 -0.005 0.000 0.981 35 D HN 0.331 nan 8.370 nan 0.000 0.475 36 N N -0.252 118.447 118.700 -0.002 0.000 2.397 36 N HA 0.142 4.882 4.740 0.000 0.000 0.190 36 N C 1.176 176.692 175.510 0.008 0.000 1.099 36 N CA 0.448 53.497 53.050 -0.003 0.000 0.876 36 N CB 0.344 38.821 38.487 -0.017 0.000 1.143 36 N HN 0.038 nan 8.380 nan 0.000 0.468 37 A N 0.071 122.911 122.820 0.032 0.000 2.267 37 A HA 0.520 4.840 4.320 0.000 0.000 0.213 37 A C 1.372 179.048 177.584 0.154 0.000 1.192 37 A CA 0.550 52.631 52.037 0.073 0.000 0.851 37 A CB -0.276 18.789 19.000 0.107 0.000 0.881 37 A HN 0.232 nan 8.150 nan 0.000 0.494 38 G N -1.007 107.868 108.800 0.125 0.000 2.160 38 G HA2 0.060 4.020 3.960 0.000 0.000 0.251 38 G HA3 0.060 4.020 3.960 0.000 0.000 0.251 38 G C 0.440 175.447 174.900 0.178 0.000 1.008 38 G CA 0.373 45.554 45.100 0.135 0.000 0.724 38 G HN 1.613 nan 8.290 nan 0.000 0.514 39 A N -0.077 122.832 122.820 0.148 0.000 2.520 39 A HA 0.534 4.854 4.320 0.000 0.000 0.245 39 A C 1.071 178.600 177.584 -0.092 0.000 1.072 39 A CA 0.354 52.307 52.037 -0.141 0.000 0.761 39 A CB 0.334 19.201 19.000 -0.222 0.000 1.004 39 A HN 0.223 nan 8.150 nan 0.000 0.499 40 K N 2.034 122.369 120.400 -0.108 0.000 3.173 40 K HA 0.360 4.680 4.320 0.000 0.000 0.255 40 K C 0.546 177.181 176.600 0.058 0.000 1.235 40 K CA 0.812 57.095 56.287 -0.006 0.000 1.250 40 K CB -0.707 31.796 32.500 0.005 0.000 1.382 40 K HN 1.435 nan 8.250 nan 0.000 0.421 41 G N 0.546 109.366 108.800 0.033 0.000 2.539 41 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 41 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 41 G C -0.577 174.311 174.900 -0.021 0.000 1.258 41 G CA -0.584 44.578 45.100 0.104 0.000 0.846 41 G HN 0.247 nan 8.290 nan 0.000 0.647 42 T N -1.325 113.194 114.554 -0.058 0.000 2.883 42 T HA 0.889 5.239 4.350 0.000 0.000 0.301 42 T C -0.713 173.914 174.700 -0.122 0.000 1.158 42 T CA -1.030 60.900 62.100 -0.282 0.000 1.007 42 T CB 2.447 71.198 68.868 -0.195 0.000 1.186 42 T HN 0.971 nan 8.240 nan 0.000 0.499 43 R N 0.746 121.111 120.500 -0.225 0.000 2.673 43 R HA 0.678 5.018 4.340 0.000 0.000 0.281 43 R C -1.967 174.436 176.300 0.173 0.000 0.991 43 R CA -0.711 55.395 56.100 0.010 0.000 0.896 43 R CB 2.192 32.488 30.300 -0.007 0.000 1.201 43 R HN 0.768 nan 8.270 nan 0.000 0.457 44 F N 0.205 120.220 119.950 0.108 0.000 2.557 44 F HA 0.698 5.225 4.527 0.000 0.000 0.316 44 F C -0.577 175.275 175.800 0.086 0.000 1.141 44 F CA -0.244 57.871 58.000 0.192 0.000 0.922 44 F CB 2.231 41.401 39.000 0.282 0.000 1.194 44 F HN 0.678 nan 8.300 nan 0.000 0.443 45 G N 1.811 110.257 108.800 -0.590 0.000 2.600 45 G HA2 0.472 4.432 3.960 0.000 0.000 0.293 45 G HA3 0.472 4.432 3.960 0.000 0.000 0.293 45 G C -1.927 172.716 174.900 -0.427 0.000 1.408 45 G CA -0.715 44.146 45.100 -0.398 0.000 0.782 45 G HN 0.750 nan 8.290 nan 0.000 0.482 46 S N -0.663 114.904 115.700 -0.222 0.000 2.451 46 S HA 0.617 5.087 4.470 0.000 0.000 0.301 46 S C -0.016 174.561 174.600 -0.039 0.000 1.116 46 S CA -0.672 57.452 58.200 -0.127 0.000 1.093 46 S CB 0.526 63.686 63.200 -0.068 0.000 1.017 46 S HN 0.482 nan 8.310 nan 0.000 0.482 47 I N 4.930 125.499 120.570 -0.002 0.000 2.452 47 I HA 0.237 4.407 4.170 0.000 0.000 0.287 47 I C 1.580 177.743 176.117 0.076 0.000 1.079 47 I CA -0.008 61.320 61.300 0.046 0.000 1.387 47 I CB 0.915 38.959 38.000 0.073 0.000 1.404 47 I HN 0.951 nan 8.210 nan 0.000 0.522 48 G N 4.339 113.190 108.800 0.084 0.000 2.744 48 G HA2 0.047 4.007 3.960 0.000 0.000 0.211 48 G HA3 0.047 4.007 3.960 0.000 0.000 0.211 48 G C 0.525 175.470 174.900 0.075 0.000 1.146 48 G CA 0.519 45.672 45.100 0.089 0.000 0.787 48 G HN 0.598 nan 8.290 nan 0.000 0.534 49 T N -3.593 111.007 114.554 0.075 0.000 2.865 49 T HA 0.672 5.023 4.350 0.000 0.000 0.294 49 T C 0.339 175.090 174.700 0.084 0.000 1.119 49 T CA 0.201 62.338 62.100 0.061 0.000 1.007 49 T CB 2.191 71.082 68.868 0.039 0.000 1.225 49 T HN 1.569 nan 8.240 nan 0.000 0.515 50 G N 1.030 109.871 108.800 0.068 0.000 2.693 50 G HA2 -0.165 3.795 3.960 0.000 0.000 0.226 50 G HA3 -0.165 3.795 3.960 0.000 0.000 0.226 50 G C -0.003 174.939 174.900 0.071 0.000 1.354 50 G CA 0.298 45.448 45.100 0.084 0.000 0.873 50 G HN 0.782 nan 8.290 nan 0.000 0.562 51 D N -0.146 120.282 120.400 0.046 0.000 2.269 51 D HA 0.021 4.661 4.640 0.000 0.000 0.208 51 D C 1.727 177.936 176.300 -0.152 0.000 0.963 51 D CA 1.142 55.094 54.000 -0.080 0.000 0.864 51 D CB -0.158 40.544 40.800 -0.163 0.000 0.936 51 D HN 0.554 nan 8.370 nan 0.000 0.505 52 H N -0.209 118.911 119.070 0.083 0.000 2.538 52 H HA 0.405 4.961 4.556 0.000 0.000 0.286 52 H C 0.408 175.797 175.328 0.101 0.000 1.035 52 H CA -0.237 55.885 56.048 0.123 0.000 1.169 52 H CB -0.011 29.859 29.762 0.180 0.000 1.417 52 H HN -0.029 nan 8.280 nan 0.000 0.567 53 A N 0.677 123.586 122.820 0.148 0.000 2.548 53 A HA 0.342 4.662 4.320 0.000 0.000 0.247 53 A C 1.554 179.209 177.584 0.119 0.000 1.067 53 A CA 0.933 53.041 52.037 0.117 0.000 0.757 53 A CB -0.269 18.778 19.000 0.079 0.000 0.996 53 A HN 0.621 nan 8.150 nan 0.000 0.504 54 G N 1.873 110.749 108.800 0.125 0.000 2.234 54 G HA2 -0.217 3.743 3.960 0.000 0.000 0.235 54 G HA3 -0.217 3.743 3.960 0.000 0.000 0.235 54 G C 0.634 175.619 174.900 0.143 0.000 0.997 54 G CA 0.316 45.501 45.100 0.141 0.000 0.623 54 G HN 1.218 nan 8.290 nan 0.000 0.514 55 S N 0.739 116.541 115.700 0.170 0.000 2.584 55 S HA 0.587 5.057 4.470 0.000 0.000 0.270 55 S C 0.566 175.216 174.600 0.083 0.000 1.346 55 S CA -0.017 58.299 58.200 0.193 0.000 1.018 55 S CB 0.910 64.303 63.200 0.323 0.000 0.899 55 S HN 0.487 nan 8.310 nan 0.000 0.542 56 L N 2.206 123.459 121.223 0.050 0.000 2.334 56 L HA 0.656 4.996 4.340 0.000 0.000 0.275 56 L C -0.245 176.580 176.870 -0.074 0.000 1.036 56 L CA -0.542 54.235 54.840 -0.104 0.000 0.807 56 L CB 1.068 43.050 42.059 -0.127 0.000 1.231 56 L HN 0.548 nan 8.230 nan 0.000 0.438 57 I N 1.288 121.750 120.570 -0.179 0.000 2.545 57 I HA 0.473 4.643 4.170 0.000 0.000 0.292 57 I C -1.607 174.572 176.117 0.102 0.000 1.040 57 I CA -0.488 60.788 61.300 -0.041 0.000 1.068 57 I CB 2.241 40.201 38.000 -0.067 0.000 1.251 57 I HN 0.414 nan 8.210 nan 0.000 0.424 58 F N 8.225 128.228 119.950 0.088 0.000 2.507 58 F HA 0.685 5.212 4.527 0.000 0.000 0.325 58 F C -1.253 174.560 175.800 0.022 0.000 1.116 58 F CA -0.862 57.263 58.000 0.208 0.000 0.930 58 F CB 1.304 40.498 39.000 0.323 0.000 1.146 58 F HN 0.174 nan 8.300 nan 0.000 0.447 59 I N 5.629 125.828 120.570 -0.618 0.000 2.466 59 I HA 0.360 4.530 4.170 0.000 0.000 0.289 59 I C -1.111 174.338 176.117 -1.113 0.000 1.026 59 I CA -0.587 60.291 61.300 -0.704 0.000 1.078 59 I CB 2.041 39.718 38.000 -0.538 0.000 1.249 59 I HN 0.527 nan 8.210 nan 0.000 0.429 60 Q N 5.394 124.626 119.800 -0.948 0.000 2.365 60 Q HA 0.595 4.935 4.340 0.000 0.000 0.269 60 Q C -1.600 173.855 176.000 -0.909 0.000 1.061 60 Q CA -0.728 54.539 55.803 -0.893 0.000 0.816 60 Q CB 2.805 31.300 28.738 -0.405 0.000 1.325 60 Q HN 0.365 nan 8.270 nan 0.000 0.446 61 F N 1.727 121.363 119.950 -0.523 0.000 2.444 61 F HA 0.476 5.003 4.527 0.000 0.000 0.342 61 F C -0.802 174.626 175.800 -0.620 0.000 1.121 61 F CA -0.781 56.979 58.000 -0.399 0.000 0.997 61 F CB 0.792 39.639 39.000 -0.254 0.000 1.130 61 F HN 0.394 nan 8.300 nan 0.000 0.454 62 Y N 1.272 121.690 120.300 0.197 0.000 2.477 62 Y HA 0.307 4.857 4.550 0.000 0.000 0.347 62 Y C 0.647 176.669 175.900 0.203 0.000 0.981 62 Y CA -1.115 57.083 58.100 0.164 0.000 1.033 62 Y CB 1.477 40.017 38.460 0.134 0.000 1.245 62 Y HN 0.448 nan 8.280 nan 0.000 0.455 63 D N 0.383 120.968 120.400 0.307 0.000 2.224 63 D HA -0.021 4.620 4.640 0.000 0.000 0.205 63 D C -0.358 176.138 176.300 0.327 0.000 0.965 63 D CA 1.109 55.253 54.000 0.239 0.000 0.852 63 D CB 0.300 41.188 40.800 0.147 0.000 0.947 63 D HN 0.473 nan 8.370 nan 0.000 0.494 64 D N -1.716 118.854 120.400 0.284 0.000 2.596 64 D HA 0.266 4.906 4.640 0.000 0.000 0.234 64 D C 1.209 177.458 176.300 -0.085 0.000 1.181 64 D CA -0.640 53.434 54.000 0.123 0.000 0.856 64 D CB 1.812 42.652 40.800 0.066 0.000 1.498 64 D HN -0.152 nan 8.370 nan 0.000 0.446 65 L N 0.313 121.311 121.223 -0.376 0.000 2.362 65 L HA -0.062 4.278 4.340 0.000 0.000 0.219 65 L C 2.655 179.407 176.870 -0.196 0.000 1.134 65 L CA 1.104 55.735 54.840 -0.349 0.000 0.807 65 L CB -0.485 41.315 42.059 -0.432 0.000 0.927 65 L HN 0.565 nan 8.230 nan 0.000 0.447 66 T N -0.166 114.299 114.554 -0.148 0.000 2.720 66 T HA -0.167 4.183 4.350 0.000 0.000 0.268 66 T C 1.924 176.530 174.700 -0.157 0.000 1.037 66 T CA 1.422 63.448 62.100 -0.123 0.000 1.144 66 T CB -0.522 68.303 68.868 -0.073 0.000 0.864 66 T HN 0.581 nan 8.240 nan 0.000 0.444 67 G N 0.232 108.944 108.800 -0.146 0.000 2.476 67 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 67 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 67 G C 1.387 175.916 174.900 -0.617 0.000 1.164 67 G CA 1.001 45.975 45.100 -0.209 0.000 0.768 67 G HN 0.524 nan 8.290 nan 0.000 0.560 68 Y N 0.977 120.700 120.300 -0.962 0.000 2.224 68 Y HA -0.106 4.444 4.550 0.000 0.000 0.289 68 Y C 2.869 178.513 175.900 -0.426 0.000 1.146 68 Y CA 1.975 59.536 58.100 -0.898 0.000 1.182 68 Y CB -0.452 37.663 38.460 -0.575 0.000 0.983 68 Y HN 0.336 nan 8.280 nan 0.000 0.524 69 Q N 0.125 119.682 119.800 -0.404 0.000 2.124 69 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 69 Q C 2.424 178.241 176.000 -0.305 0.000 0.977 69 Q CA 2.367 57.951 55.803 -0.364 0.000 0.850 69 Q CB -0.089 28.518 28.738 -0.218 0.000 0.901 69 Q HN 0.549 nan 8.270 nan 0.000 0.429 70 K N 0.169 120.423 120.400 -0.245 0.000 2.057 70 K HA -0.004 4.316 4.320 0.000 0.000 0.206 70 K C 1.965 178.458 176.600 -0.178 0.000 1.050 70 K CA 1.313 57.499 56.287 -0.168 0.000 0.935 70 K CB -1.152 31.285 32.500 -0.104 0.000 0.715 70 K HN 0.437 nan 8.250 nan 0.000 0.439 71 A N 1.069 123.753 122.820 -0.226 0.000 1.908 71 A HA -0.022 4.298 4.320 0.000 0.000 0.218 71 A C 2.459 179.912 177.584 -0.219 0.000 1.181 71 A CA 1.568 53.515 52.037 -0.150 0.000 0.627 71 A CB -0.416 18.570 19.000 -0.023 0.000 0.818 71 A HN 0.455 nan 8.150 nan 0.000 0.445 72 L N -0.889 120.098 121.223 -0.394 0.000 2.083 72 L HA -0.179 4.161 4.340 0.000 0.000 0.209 72 L C 3.133 179.865 176.870 -0.230 0.000 1.083 72 L CA 1.596 56.219 54.840 -0.362 0.000 0.752 72 L CB -0.844 40.944 42.059 -0.451 0.000 0.899 72 L HN 0.621 nan 8.230 nan 0.000 0.433 73 E N 0.482 120.569 120.200 -0.189 0.000 2.150 73 E HA -0.168 4.182 4.350 0.000 0.000 0.193 73 E C 1.963 178.504 176.600 -0.098 0.000 0.985 73 E CA 1.274 57.598 56.400 -0.126 0.000 0.814 73 E CB -0.522 29.116 29.700 -0.105 0.000 0.752 73 E HN 0.350 nan 8.360 nan 0.000 0.466 74 I N 0.956 121.469 120.570 -0.096 0.000 2.286 74 I HA -0.258 3.912 4.170 0.000 0.000 0.248 74 I C 2.683 178.777 176.117 -0.038 0.000 1.115 74 I CA 1.477 62.745 61.300 -0.054 0.000 1.392 74 I CB -1.055 36.911 38.000 -0.057 0.000 1.065 74 I HN 0.432 nan 8.210 nan 0.000 0.418 75 Q N 0.714 120.441 119.800 -0.121 0.000 2.030 75 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 75 Q C 2.395 178.295 176.000 -0.167 0.000 0.986 75 Q CA 2.652 58.270 55.803 -0.308 0.000 0.843 75 Q CB -0.182 28.170 28.738 -0.644 0.000 0.904 75 Q HN 0.613 nan 8.270 nan 0.000 0.420 76 S N 0.246 115.875 115.700 -0.118 0.000 2.402 76 S HA -0.159 4.311 4.470 0.000 0.000 0.233 76 S C 1.845 176.448 174.600 0.005 0.000 1.030 76 S CA 1.420 59.599 58.200 -0.036 0.000 1.003 76 S CB -0.187 62.985 63.200 -0.047 0.000 0.813 76 S HN 0.078 nan 8.310 nan 0.000 0.477 77 K N 0.752 121.153 120.400 0.000 0.000 2.361 77 K HA 0.353 4.673 4.320 0.000 0.000 0.194 77 K C 0.933 177.562 176.600 0.049 0.000 1.032 77 K CA 0.458 56.757 56.287 0.019 0.000 1.048 77 K CB 0.367 32.870 32.500 0.004 0.000 0.842 77 K HN 0.512 nan 8.250 nan 0.000 0.526 78 S N 0.729 116.477 115.700 0.081 0.000 2.499 78 S HA 0.156 4.626 4.470 0.000 0.000 0.275 78 S C 1.109 175.790 174.600 0.136 0.000 1.257 78 S CA -0.421 57.858 58.200 0.133 0.000 1.050 78 S CB 0.929 64.270 63.200 0.235 0.000 0.937 78 S HN 0.303 nan 8.310 nan 0.000 0.490 79 S N 3.801 119.558 115.700 0.096 0.000 2.368 79 S HA -0.081 4.389 4.470 0.000 0.000 0.224 79 S C 1.949 176.584 174.600 0.058 0.000 1.029 79 S CA 1.064 59.304 58.200 0.066 0.000 0.988 79 S CB -0.252 62.974 63.200 0.043 0.000 0.838 79 S HN 0.655 nan 8.310 nan 0.000 0.462 80 V N 1.187 121.145 119.914 0.073 0.000 2.332 80 V HA -0.184 3.936 4.120 0.000 0.000 0.248 80 V C 1.866 177.956 176.094 -0.007 0.000 1.055 80 V CA 1.857 64.179 62.300 0.038 0.000 1.038 80 V CB -0.633 31.230 31.823 0.065 0.000 0.651 80 V HN 0.506 nan 8.190 nan 0.000 0.450 81 F N 1.009 120.875 119.950 -0.140 0.000 2.102 81 F HA -0.181 4.346 4.527 0.000 0.000 0.298 81 F C 2.491 178.208 175.800 -0.138 0.000 1.105 81 F CA 2.327 60.173 58.000 -0.256 0.000 1.239 81 F CB -0.286 38.533 39.000 -0.302 0.000 0.991 81 F HN -0.008 nan 8.300 nan 0.000 0.474 82 K N 0.412 120.831 120.400 0.031 0.000 2.063 82 K HA -0.289 4.032 4.320 0.000 0.000 0.208 82 K C 2.231 178.766 176.600 -0.108 0.000 1.048 82 K CA 1.967 58.232 56.287 -0.036 0.000 0.928 82 K CB -0.426 32.094 32.500 0.032 0.000 0.713 82 K HN 0.454 nan 8.250 nan 0.000 0.442 83 E N 0.533 120.690 120.200 -0.072 0.000 2.085 83 E HA -0.150 4.200 4.350 0.000 0.000 0.194 83 E C 0.700 177.255 176.600 -0.075 0.000 0.994 83 E CA 0.751 57.119 56.400 -0.053 0.000 0.801 83 E CB -0.039 29.653 29.700 -0.014 0.000 0.743 83 E HN 0.284 nan 8.360 nan 0.000 0.453 87 S N 0.562 116.165 115.700 -0.161 0.000 2.419 87 S HA 0.080 4.550 4.470 0.000 0.000 0.233 87 S C 1.982 176.434 174.600 -0.247 0.000 1.016 87 S CA 2.055 60.116 58.200 -0.232 0.000 0.974 87 S CB -0.282 62.657 63.200 -0.436 0.000 0.786 87 S HN 0.560 nan 8.310 nan 0.000 0.492 88 G N 1.035 109.709 108.800 -0.210 0.000 2.168 88 G HA2 -0.313 3.647 3.960 0.000 0.000 0.263 88 G HA3 -0.313 3.647 3.960 0.000 0.000 0.263 88 G C 0.695 175.472 174.900 -0.204 0.000 0.977 88 G CA 0.764 45.763 45.100 -0.168 0.000 0.659 88 G HN 0.614 nan 8.290 nan 0.000 0.533 89 K N -0.192 120.000 120.400 -0.346 0.000 2.353 89 K HA 0.576 4.896 4.320 0.000 0.000 0.195 89 K C 0.915 177.399 176.600 -0.194 0.000 1.031 89 K CA 0.704 56.776 56.287 -0.358 0.000 1.079 89 K CB 0.829 32.880 32.500 -0.748 0.000 0.857 89 K HN 0.591 nan 8.250 nan 0.000 0.535 90 A N 1.699 124.429 122.820 -0.150 0.000 2.356 90 A HA 0.375 4.695 4.320 0.000 0.000 0.310 90 A C -1.314 176.264 177.584 -0.010 0.000 1.075 90 A CA -0.726 51.300 52.037 -0.018 0.000 0.746 90 A CB 0.613 19.627 19.000 0.023 0.000 1.221 90 A HN 0.213 nan 8.150 nan 0.000 0.443 91 N N 3.606 122.343 118.700 0.061 0.000 2.531 91 N HA 0.349 5.089 4.740 0.000 0.000 0.268 91 N C -1.237 174.379 175.510 0.178 0.000 1.023 91 N CA -0.436 52.668 53.050 0.089 0.000 0.896 91 N CB 0.709 39.247 38.487 0.085 0.000 1.233 91 N HN 0.603 nan 8.380 nan 0.000 0.512 92 I N 4.666 125.308 120.570 0.120 0.000 2.505 92 I HA -0.030 4.140 4.170 0.000 0.000 0.287 92 I C 0.440 176.654 176.117 0.161 0.000 1.104 92 I CA -0.093 61.272 61.300 0.108 0.000 1.387 92 I CB 0.214 38.263 38.000 0.082 0.000 1.404 92 I HN 0.660 nan 8.210 nan 0.000 0.528 93 Y N 5.620 125.962 120.300 0.070 0.000 2.527 93 Y HA 0.676 5.226 4.550 0.000 0.000 0.247 93 Y C -0.626 175.315 175.900 0.068 0.000 1.138 93 Y CA -0.762 57.378 58.100 0.067 0.000 1.228 93 Y CB 0.418 38.921 38.460 0.072 0.000 1.252 93 Y HN 0.387 nan 8.280 nan 0.000 0.531 94 L N 1.746 122.817 121.223 -0.253 0.000 2.565 94 L HA 0.605 4.945 4.340 0.000 0.000 0.261 94 L C -1.374 175.417 176.870 -0.132 0.000 0.932 94 L CA -1.213 53.516 54.840 -0.185 0.000 0.878 94 L CB 2.250 44.117 42.059 -0.320 0.000 1.333 94 L HN 0.277 nan 8.230 nan 0.000 0.409 95 R N 3.827 124.296 120.500 -0.051 0.000 2.522 95 R HA 0.645 4.985 4.340 0.000 0.000 0.283 95 R C -1.753 174.529 176.300 -0.031 0.000 1.074 95 R CA -0.481 55.603 56.100 -0.027 0.000 0.925 95 R CB 1.429 31.749 30.300 0.034 0.000 1.205 95 R HN 0.775 nan 8.270 nan 0.000 0.436 96 N N 3.900 122.566 118.700 -0.058 0.000 2.416 96 N HA 0.516 5.256 4.740 0.000 0.000 0.276 96 N C -1.103 174.353 175.510 -0.090 0.000 1.261 96 N CA -0.527 52.486 53.050 -0.062 0.000 0.790 96 N CB 2.127 40.580 38.487 -0.056 0.000 1.554 96 N HN 0.456 nan 8.380 nan 0.000 0.481 97 I N 0.360 120.880 120.570 -0.083 0.000 2.441 97 I HA 0.358 4.528 4.170 0.000 0.000 0.295 97 I C 0.185 176.271 176.117 -0.052 0.000 0.994 97 I CA -0.527 60.723 61.300 -0.083 0.000 1.144 97 I CB 1.942 39.896 38.000 -0.077 0.000 1.314 97 I HN 0.238 nan 8.210 nan 0.000 0.445 98 S N 2.947 118.621 115.700 -0.044 0.000 2.566 98 S HA 0.575 5.045 4.470 0.000 0.000 0.298 98 S C -0.196 174.355 174.600 -0.081 0.000 1.083 98 S CA -0.557 57.596 58.200 -0.080 0.000 0.978 98 S CB 1.552 64.687 63.200 -0.109 0.000 1.073 98 S HN 0.732 nan 8.310 nan 0.000 0.491 99 T N 0.871 115.320 114.554 -0.174 0.000 2.860 99 T HA 0.514 4.864 4.350 0.000 0.000 0.299 99 T C 0.056 174.587 174.700 -0.281 0.000 1.045 99 T CA -0.537 61.378 62.100 -0.308 0.000 1.071 99 T CB 1.155 69.832 68.868 -0.318 0.000 0.985 99 T HN 0.443 nan 8.240 nan 0.000 0.537 100 S N 1.476 116.991 115.700 -0.307 0.000 2.756 100 S HA 0.549 5.019 4.470 0.000 0.000 0.303 100 S C -0.669 173.820 174.600 -0.186 0.000 1.135 100 S CA -0.938 57.139 58.200 -0.205 0.000 1.066 100 S CB -0.254 62.857 63.200 -0.148 0.000 1.008 100 S HN 0.647 nan 8.310 nan 0.000 0.482 101 L N 4.561 125.715 121.223 -0.115 0.000 2.344 101 L HA 0.556 4.896 4.340 0.000 0.000 0.272 101 L C -2.124 174.755 176.870 0.016 0.000 1.035 101 L CA -2.613 52.201 54.840 -0.042 0.000 0.807 101 L CB 0.874 42.949 42.059 0.025 0.000 1.237 101 L HN 0.420 nan 8.230 nan 0.000 0.442 102 P HA 0.032 nan 4.420 nan 0.000 0.260 102 P C -0.634 176.692 177.300 0.044 0.000 1.185 102 P CA 0.134 63.242 63.100 0.015 0.000 0.763 102 P CB 0.340 32.047 31.700 0.010 0.000 0.776 103 T N -0.330 114.243 114.554 0.032 0.000 2.916 103 T HA 0.432 4.782 4.350 0.000 0.000 0.292 103 T C -0.102 174.628 174.700 0.050 0.000 1.055 103 T CA -1.174 60.946 62.100 0.034 0.000 1.009 103 T CB 1.526 70.399 68.868 0.008 0.000 1.118 103 T HN 0.089 nan 8.240 nan 0.000 0.497 104 K N 1.469 121.901 120.400 0.053 0.000 2.502 104 K HA 0.360 4.680 4.320 0.000 0.000 0.244 104 K C -1.204 175.458 176.600 0.103 0.000 1.249 104 K CA -0.312 56.007 56.287 0.053 0.000 1.193 104 K CB -0.406 32.114 32.500 0.033 0.000 1.674 104 K HN 0.533 nan 8.250 nan 0.000 0.302 105 F N 0.597 120.508 119.950 -0.064 0.000 2.561 105 F HA 0.170 4.697 4.527 0.000 0.000 0.313 105 F C -0.452 175.299 175.800 -0.082 0.000 1.126 105 F CA -1.150 56.805 58.000 -0.075 0.000 0.918 105 F CB 1.667 40.599 39.000 -0.113 0.000 1.199 105 F HN 0.115 nan 8.300 nan 0.000 0.444 106 E N 5.063 124.798 120.200 -0.775 0.000 2.029 106 E HA 0.105 4.455 4.350 0.000 0.000 0.276 106 E C -0.717 175.598 176.600 -0.475 0.000 1.163 106 E CA -0.411 55.680 56.400 -0.515 0.000 0.909 106 E CB 0.334 29.765 29.700 -0.448 0.000 1.046 106 E HN 0.412 nan 8.360 nan 0.000 0.406 107 Q N 2.095 121.793 119.800 -0.170 0.000 2.332 107 Q HA 0.121 4.461 4.340 0.000 0.000 0.263 107 Q C -0.443 175.451 176.000 -0.176 0.000 0.979 107 Q CA 0.102 55.853 55.803 -0.087 0.000 0.885 107 Q CB 1.681 30.330 28.738 -0.149 0.000 1.218 107 Q HN 0.405 nan 8.270 nan 0.000 0.405 108 S N 0.906 116.540 115.700 -0.108 0.000 2.608 108 S HA 0.367 4.837 4.470 0.000 0.000 0.291 108 S C 0.079 174.614 174.600 -0.109 0.000 1.146 108 S CA -0.489 57.670 58.200 -0.068 0.000 1.043 108 S CB 0.441 63.650 63.200 0.015 0.000 1.037 108 S HN 0.527 nan 8.310 nan 0.000 0.520 109 Y N 0.876 121.172 120.300 -0.007 0.000 2.511 109 Y HA 0.238 4.788 4.550 0.000 0.000 0.279 109 Y C 1.223 177.127 175.900 0.006 0.000 1.157 109 Y CA 0.026 58.123 58.100 -0.005 0.000 1.300 109 Y CB 0.162 38.618 38.460 -0.006 0.000 1.052 109 Y HN 0.616 nan 8.280 nan 0.000 0.529 110 E N 1.023 121.309 120.200 0.144 0.000 2.366 110 E HA 0.067 4.417 4.350 0.000 0.000 0.266 110 E C 0.165 176.811 176.600 0.077 0.000 1.015 110 E CA -0.031 56.430 56.400 0.102 0.000 0.906 110 E CB 0.285 30.038 29.700 0.088 0.000 0.979 110 E HN 0.559 nan 8.360 nan 0.000 0.443 111 H N 4.749 123.863 119.070 0.074 0.000 3.004 111 H HA 0.149 4.705 4.556 0.000 0.000 0.316 111 H C -2.254 173.112 175.328 0.063 0.000 1.014 111 H CA -1.456 54.631 56.048 0.064 0.000 1.454 111 H CB -0.387 29.412 29.762 0.061 0.000 1.472 111 H HN 0.454 nan 8.280 nan 0.000 0.571 112 P HA 0.186 nan 4.420 nan 0.000 0.276 112 P C 0.394 177.722 177.300 0.047 0.000 1.244 112 P CA -0.500 62.649 63.100 0.081 0.000 0.801 112 P CB 1.545 33.295 31.700 0.083 0.000 1.006 113 K N 0.077 120.514 120.400 0.062 0.000 2.242 113 K HA 0.149 4.469 4.320 0.000 0.000 0.200 113 K C 0.214 176.534 176.600 -0.468 0.000 1.050 113 K CA 0.928 57.132 56.287 -0.138 0.000 0.981 113 K CB -0.377 32.108 32.500 -0.026 0.000 0.795 113 K HN 0.566 nan 8.250 nan 0.000 0.477 114 Y N -1.012 119.370 120.300 0.138 0.000 2.545 114 Y HA 0.617 5.167 4.550 0.000 0.000 0.348 114 Y C -0.111 175.912 175.900 0.204 0.000 1.002 114 Y CA -1.351 56.838 58.100 0.149 0.000 1.039 114 Y CB 1.611 40.156 38.460 0.141 0.000 1.271 114 Y HN -0.124 nan 8.280 nan 0.000 0.467 115 I N 2.470 123.225 120.570 0.309 0.000 2.545 115 I HA 0.449 4.619 4.170 0.000 0.000 0.292 115 I C -1.218 175.065 176.117 0.277 0.000 1.040 115 I CA -1.119 60.339 61.300 0.263 0.000 1.068 115 I CB 2.016 40.099 38.000 0.139 0.000 1.251 115 I HN 0.222 nan 8.210 nan 0.000 0.424 116 V N 6.997 127.112 119.914 0.335 0.000 2.347 116 V HA 0.403 4.523 4.120 0.000 0.000 0.280 116 V C 0.005 176.224 176.094 0.208 0.000 1.021 116 V CA -0.467 62.004 62.300 0.284 0.000 0.847 116 V CB 1.465 33.536 31.823 0.413 0.000 0.990 116 V HN 0.455 nan 8.190 nan 0.000 0.444 117 L N 4.816 126.126 121.223 0.146 0.000 2.295 117 L HA 0.660 5.000 4.340 0.000 0.000 0.285 117 L C 0.152 177.101 176.870 0.132 0.000 1.035 117 L CA -0.067 54.841 54.840 0.114 0.000 0.806 117 L CB 1.881 43.980 42.059 0.068 0.000 1.214 117 L HN 0.595 nan 8.230 nan 0.000 0.426 118 T N 2.582 117.226 114.554 0.151 0.000 2.876 118 T HA 0.543 4.894 4.350 0.000 0.000 0.289 118 T C -0.672 174.122 174.700 0.157 0.000 1.014 118 T CA -0.720 61.484 62.100 0.173 0.000 0.986 118 T CB 2.335 71.349 68.868 0.244 0.000 1.021 118 T HN 0.474 nan 8.240 nan 0.000 0.458 119 R N 0.969 121.556 120.500 0.146 0.000 2.628 119 R HA 0.781 5.121 4.340 0.000 0.000 0.288 119 R C -1.646 174.752 176.300 0.164 0.000 0.980 119 R CA -0.571 55.609 56.100 0.132 0.000 0.891 119 R CB 1.430 31.780 30.300 0.084 0.000 1.188 119 R HN 0.824 nan 8.270 nan 0.000 0.450 120 A N 2.666 125.610 122.820 0.207 0.000 2.515 120 A HA 0.436 4.756 4.320 0.000 0.000 0.296 120 A C -1.498 176.245 177.584 0.264 0.000 1.094 120 A CA -0.723 51.459 52.037 0.242 0.000 0.718 120 A CB 1.920 21.128 19.000 0.347 0.000 1.307 120 A HN 0.765 nan 8.150 nan 0.000 0.408 121 E N 0.316 120.655 120.200 0.232 0.000 2.166 121 E HA 0.665 5.015 4.350 0.000 0.000 0.275 121 E C -0.646 176.128 176.600 0.291 0.000 0.941 121 E CA -0.476 56.066 56.400 0.235 0.000 0.784 121 E CB 1.434 31.222 29.700 0.148 0.000 1.115 121 E HN 1.155 nan 8.360 nan 0.000 0.399 122 A N 2.681 125.732 122.820 0.385 0.000 2.605 122 A HA 0.677 4.997 4.320 0.000 0.000 0.294 122 A C -0.772 177.060 177.584 0.414 0.000 1.062 122 A CA -0.196 52.079 52.037 0.396 0.000 0.682 122 A CB 0.899 20.169 19.000 0.450 0.000 1.278 122 A HN 0.751 nan 8.150 nan 0.000 0.410 126 D N 2.776 123.226 120.400 0.084 0.000 2.319 126 D HA 0.121 4.761 4.640 0.000 0.000 0.230 126 D C 1.919 178.295 176.300 0.127 0.000 1.094 126 D CA 0.791 54.786 54.000 -0.009 0.000 0.856 126 D CB 0.701 41.467 40.800 -0.057 0.000 0.915 126 D HN 0.683 nan 8.370 nan 0.000 0.517 127 K N 0.100 120.642 120.400 0.237 0.000 2.152 127 K HA -0.158 4.162 4.320 0.000 0.000 0.206 127 K C 1.274 178.044 176.600 0.284 0.000 1.048 127 K CA 1.166 57.669 56.287 0.360 0.000 0.933 127 K CB -0.805 31.868 32.500 0.289 0.000 0.721 127 K HN 0.107 nan 8.250 nan 0.000 0.447 128 D N 0.730 121.217 120.400 0.146 0.000 2.137 128 D HA 0.043 4.683 4.640 0.000 0.000 0.202 128 D C 1.987 178.323 176.300 0.060 0.000 0.970 128 D CA 1.217 55.276 54.000 0.098 0.000 0.837 128 D CB -0.119 40.708 40.800 0.045 0.000 0.981 128 D HN 0.388 nan 8.370 nan 0.000 0.475 129 K N 0.047 120.424 120.400 -0.037 0.000 2.059 129 K HA -0.192 4.128 4.320 0.000 0.000 0.212 129 K C 2.019 178.639 176.600 0.033 0.000 1.050 129 K CA 0.905 57.104 56.287 -0.147 0.000 0.927 129 K CB -0.468 31.664 32.500 -0.613 0.000 0.714 129 K HN 0.123 nan 8.250 nan 0.000 0.447 130 F N 1.569 121.527 119.950 0.014 0.000 2.046 130 F HA -0.242 4.285 4.527 0.000 0.000 0.297 130 F C 2.301 178.062 175.800 -0.065 0.000 1.123 130 F CA 1.223 59.280 58.000 0.095 0.000 1.199 130 F CB -0.583 38.447 39.000 0.050 0.000 0.972 130 F HN -0.078 nan 8.300 nan 0.000 0.474 131 L N 0.702 122.069 121.223 0.239 0.000 2.079 131 L HA -0.271 4.069 4.340 0.000 0.000 0.210 131 L C 2.001 178.859 176.870 -0.019 0.000 1.081 131 L CA 1.783 56.644 54.840 0.035 0.000 0.752 131 L CB -1.199 40.952 42.059 0.152 0.000 0.896 131 L HN 0.075 nan 8.230 nan 0.000 0.433 132 N N -1.080 117.635 118.700 0.025 0.000 2.084 132 N HA -0.182 4.558 4.740 0.000 0.000 0.190 132 N C 1.948 177.459 175.510 0.001 0.000 1.030 132 N CA 1.789 54.846 53.050 0.012 0.000 0.849 132 N CB -0.935 37.562 38.487 0.017 0.000 1.012 132 N HN 0.416 nan 8.380 nan 0.000 0.423 133 C N 0.696 119.996 119.300 -0.000 0.000 2.413 133 C HA -0.065 4.395 4.460 0.000 0.000 0.276 133 C C 2.588 177.549 174.990 -0.050 0.000 1.236 133 C CA 0.125 59.130 59.018 -0.021 0.000 1.735 133 C CB -0.989 26.706 27.740 -0.075 0.000 2.031 133 C HN 0.367 nan 8.230 nan 0.000 0.474 134 I N 2.104 122.608 120.570 -0.110 0.000 2.151 134 I HA -0.179 3.991 4.170 0.000 0.000 0.243 134 I C 2.135 178.211 176.117 -0.068 0.000 1.080 134 I CA 1.605 62.812 61.300 -0.155 0.000 1.339 134 I CB -1.542 36.195 38.000 -0.438 0.000 1.039 134 I HN 0.464 nan 8.210 nan 0.000 0.409 135 N N 0.560 119.230 118.700 -0.051 0.000 2.270 135 N HA -0.149 4.591 4.740 0.000 0.000 0.181 135 N C 1.377 176.905 175.510 0.030 0.000 1.016 135 N CA 1.009 54.062 53.050 0.005 0.000 0.870 135 N CB -0.221 38.270 38.487 0.007 0.000 0.979 135 N HN 0.380 nan 8.380 nan 0.000 0.431 136 D N 0.343 120.755 120.400 0.020 0.000 2.219 136 D HA -0.054 4.586 4.640 0.000 0.000 0.205 136 D C 1.501 177.793 176.300 -0.013 0.000 0.970 136 D CA 1.058 55.082 54.000 0.040 0.000 0.851 136 D CB -0.053 40.792 40.800 0.074 0.000 0.943 136 D HN 0.403 nan 8.370 nan 0.000 0.488 137 T N -2.477 112.032 114.554 -0.075 0.000 3.069 137 T HA 0.426 4.776 4.350 0.000 0.000 0.252 137 T C 1.858 176.614 174.700 0.094 0.000 1.053 137 T CA 0.410 62.395 62.100 -0.191 0.000 0.964 137 T CB 0.499 69.219 68.868 -0.248 0.000 1.005 137 T HN 0.005 nan 8.240 nan 0.000 0.532 138 A N 2.720 125.649 122.820 0.182 0.000 1.927 138 A HA -0.174 4.146 4.320 0.000 0.000 0.220 138 A C 2.581 180.359 177.584 0.323 0.000 1.185 138 A CA 2.332 54.578 52.037 0.350 0.000 0.639 138 A CB -1.179 17.972 19.000 0.252 0.000 0.820 138 A HN 0.692 nan 8.150 nan 0.000 0.451 139 S N -1.147 114.636 115.700 0.138 0.000 2.428 139 S HA -0.142 4.328 4.470 0.000 0.000 0.230 139 S C 1.801 176.427 174.600 0.045 0.000 1.014 139 S CA 0.950 59.195 58.200 0.076 0.000 0.957 139 S CB -1.093 62.131 63.200 0.041 0.000 0.784 139 S HN 0.638 nan 8.310 nan 0.000 0.499 140 C N 1.365 120.639 119.300 -0.043 0.000 2.401 140 C HA -0.065 4.395 4.460 0.000 0.000 0.276 140 C C 2.306 177.175 174.990 -0.201 0.000 1.233 140 C CA 0.798 59.687 59.018 -0.215 0.000 1.753 140 C CB -1.558 25.865 27.740 -0.527 0.000 2.029 140 C HN 0.572 nan 8.230 nan 0.000 0.478 141 F N 0.719 120.696 119.950 0.046 0.000 2.094 141 F HA -0.083 4.444 4.527 0.000 0.000 0.291 141 F C 2.691 178.591 175.800 0.167 0.000 1.109 141 F CA 1.650 59.721 58.000 0.119 0.000 1.221 141 F CB -1.034 38.050 39.000 0.140 0.000 1.014 141 F HN -0.056 nan 8.300 nan 0.000 0.473 142 K N 0.115 120.737 120.400 0.370 0.000 2.057 142 K HA -0.139 4.181 4.320 0.000 0.000 0.207 142 K C 1.714 178.361 176.600 0.078 0.000 1.049 142 K CA 1.775 58.142 56.287 0.133 0.000 0.931 142 K CB -0.848 31.572 32.500 -0.133 0.000 0.714 142 K HN 0.260 nan 8.250 nan 0.000 0.440 143 D N 0.549 120.985 120.400 0.060 0.000 2.149 143 D HA -0.093 4.547 4.640 0.000 0.000 0.198 143 D C 1.319 177.646 176.300 0.045 0.000 0.990 143 D CA 1.095 55.114 54.000 0.033 0.000 0.839 143 D CB -0.238 40.570 40.800 0.015 0.000 0.948 143 D HN 0.340 nan 8.370 nan 0.000 0.460 144 N N -0.644 118.095 118.700 0.066 0.000 2.270 144 N HA 0.130 4.870 4.740 0.000 0.000 0.198 144 N C 1.142 176.734 175.510 0.137 0.000 1.117 144 N CA 0.621 53.714 53.050 0.073 0.000 0.845 144 N CB 1.612 40.118 38.487 0.031 0.000 0.980 144 N HN 0.247 nan 8.380 nan 0.000 0.486 145 G N -0.050 108.845 108.800 0.158 0.000 2.192 145 G HA2 -0.190 3.770 3.960 0.000 0.000 0.193 145 G HA3 -0.190 3.770 3.960 0.000 0.000 0.193 145 G C 0.236 175.271 174.900 0.225 0.000 0.999 145 G CA -0.095 45.112 45.100 0.179 0.000 0.659 145 G HN 0.509 nan 8.290 nan 0.000 0.503 146 A N 0.234 123.207 122.820 0.255 0.000 2.511 146 A HA 0.676 4.996 4.320 0.000 0.000 0.242 146 A C 1.454 179.118 177.584 0.133 0.000 1.069 146 A CA 0.770 52.865 52.037 0.096 0.000 0.763 146 A CB 0.236 19.330 19.000 0.157 0.000 1.001 146 A HN 0.667 nan 8.150 nan 0.000 0.498 147 L N 1.583 122.814 121.223 0.014 0.000 2.185 147 L HA 0.135 4.475 4.340 0.000 0.000 0.198 147 L C 1.258 178.206 176.870 0.131 0.000 1.079 147 L CA 1.286 56.165 54.840 0.064 0.000 0.780 147 L CB -0.417 41.659 42.059 0.028 0.000 0.955 147 L HN 0.879 nan 8.230 nan 0.000 0.462 148 T N -1.682 112.859 114.554 -0.021 0.000 2.906 148 T HA 0.638 4.988 4.350 0.000 0.000 0.295 148 T C -0.936 173.488 174.700 -0.460 0.000 1.061 148 T CA -0.534 61.517 62.100 -0.081 0.000 1.000 148 T CB 2.693 71.474 68.868 -0.146 0.000 1.103 148 T HN 0.034 nan 8.240 nan 0.000 0.486 149 L N 1.046 121.872 121.223 -0.662 0.000 2.470 149 L HA 0.748 5.088 4.340 0.000 0.000 0.268 149 L C -0.986 175.614 176.870 -0.451 0.000 0.964 149 L CA -0.688 53.650 54.840 -0.836 0.000 0.839 149 L CB 1.713 42.804 42.059 -1.612 0.000 1.276 149 L HN 0.742 nan 8.230 nan 0.000 0.403 150 R N 3.957 124.281 120.500 -0.294 0.000 2.744 150 R HA 0.666 5.006 4.340 0.000 0.000 0.279 150 R C -1.943 174.354 176.300 -0.006 0.000 0.977 150 R CA -0.681 55.330 56.100 -0.149 0.000 0.906 150 R CB 2.772 32.974 30.300 -0.163 0.000 1.197 150 R HN 0.538 nan 8.270 nan 0.000 0.463 151 F N 0.482 120.344 119.950 -0.147 0.000 2.615 151 F HA 0.690 5.217 4.527 0.000 0.000 0.312 151 F C -0.696 175.049 175.800 -0.093 0.000 1.119 151 F CA -0.094 57.845 58.000 -0.102 0.000 0.979 151 F CB 2.113 41.064 39.000 -0.081 0.000 1.266 151 F HN 0.651 nan 8.300 nan 0.000 0.444 152 G N 3.707 111.905 108.800 -1.002 0.000 2.435 152 G HA2 0.317 4.277 3.960 0.000 0.000 0.296 152 G HA3 0.317 4.277 3.960 0.000 0.000 0.296 152 G C -2.199 172.233 174.900 -0.780 0.000 1.240 152 G CA -1.074 43.500 45.100 -0.876 0.000 0.872 152 G HN 0.706 nan 8.290 nan 0.000 0.480 153 N N -0.710 117.657 118.700 -0.555 0.000 2.269 153 N HA 0.602 5.343 4.740 0.000 0.000 0.304 153 N C -0.647 174.682 175.510 -0.302 0.000 1.072 153 N CA -0.624 52.124 53.050 -0.503 0.000 0.802 153 N CB 2.552 40.694 38.487 -0.576 0.000 1.348 153 N HN 0.409 nan 8.380 nan 0.000 0.484 154 L N 2.325 123.404 121.223 -0.240 0.000 2.477 154 L HA 0.108 4.448 4.340 0.000 0.000 0.272 154 L C 1.019 177.811 176.870 -0.131 0.000 1.157 154 L CA 0.084 54.834 54.840 -0.149 0.000 0.889 154 L CB 0.423 42.416 42.059 -0.109 0.000 1.158 154 L HN 0.561 nan 8.230 nan 0.000 0.473 155 L N 2.220 123.389 121.223 -0.090 0.000 2.375 155 L HA 0.066 4.406 4.340 0.000 0.000 0.215 155 L C 0.983 177.827 176.870 -0.043 0.000 1.108 155 L CA 0.468 55.273 54.840 -0.059 0.000 0.830 155 L CB -0.050 42.002 42.059 -0.012 0.000 0.959 155 L HN 0.765 nan 8.230 nan 0.000 0.457 156 T N -2.995 111.534 114.554 -0.042 0.000 2.916 156 T HA 0.746 5.096 4.350 0.000 0.000 0.292 156 T C 0.022 174.706 174.700 -0.026 0.000 1.064 156 T CA -0.154 61.930 62.100 -0.028 0.000 1.011 156 T CB 2.517 71.373 68.868 -0.020 0.000 1.152 156 T HN 0.287 nan 8.240 nan 0.000 0.510 157 G N 0.614 109.407 108.800 -0.012 0.000 2.631 157 G HA2 -0.076 3.884 3.960 0.000 0.000 0.504 157 G HA3 -0.076 3.884 3.960 0.000 0.000 0.504 157 G C 0.496 175.397 174.900 0.002 0.000 1.306 157 G CA -0.124 44.974 45.100 -0.003 0.000 0.897 157 G HN 1.185 nan 8.290 nan 0.000 0.520 158 S N -0.123 115.585 115.700 0.014 0.000 2.555 158 S HA -0.001 4.469 4.470 0.000 0.000 0.230 158 S C 1.383 175.994 174.600 0.017 0.000 0.978 158 S CA 1.379 59.592 58.200 0.021 0.000 0.934 158 S CB -0.143 63.078 63.200 0.035 0.000 0.766 158 S HN 0.555 nan 8.310 nan 0.000 0.533 159 N N 0.899 119.603 118.700 0.007 0.000 2.321 159 N HA 0.185 4.925 4.740 0.000 0.000 0.242 159 N C -0.361 175.135 175.510 -0.024 0.000 1.141 159 N CA -0.086 52.965 53.050 0.002 0.000 0.864 159 N CB 0.862 39.354 38.487 0.007 0.000 1.100 159 N HN 0.105 nan 8.380 nan 0.000 0.510 160 V N 0.347 120.245 119.914 -0.027 0.000 2.644 160 V HA 0.182 4.302 4.120 0.000 0.000 0.305 160 V C 1.392 177.446 176.094 -0.066 0.000 1.053 160 V CA 1.756 64.026 62.300 -0.049 0.000 1.186 160 V CB -0.075 31.726 31.823 -0.037 0.000 0.895 160 V HN 0.689 nan 8.190 nan 0.000 0.490 161 G N 4.074 112.802 108.800 -0.120 0.000 2.258 161 G HA2 -0.277 3.683 3.960 0.000 0.000 0.233 161 G HA3 -0.277 3.683 3.960 0.000 0.000 0.233 161 G C 0.337 175.102 174.900 -0.226 0.000 1.006 161 G CA 0.333 45.331 45.100 -0.171 0.000 0.620 161 G HN 0.858 nan 8.290 nan 0.000 0.511 162 N N 0.327 118.951 118.700 -0.126 0.000 2.407 162 N HA 0.331 5.071 4.740 0.000 0.000 0.250 162 N C -0.209 175.180 175.510 -0.201 0.000 1.236 162 N CA 0.012 53.026 53.050 -0.062 0.000 0.879 162 N CB 0.247 38.737 38.487 0.005 0.000 1.088 162 N HN 0.303 nan 8.380 nan 0.000 0.450 163 Y N 1.242 121.433 120.300 -0.181 0.000 2.336 163 Y HA 0.315 4.865 4.550 0.000 0.000 0.331 163 Y C 0.256 176.035 175.900 -0.203 0.000 1.211 163 Y CA -0.269 57.617 58.100 -0.356 0.000 1.346 163 Y CB 0.584 38.658 38.460 -0.644 0.000 1.271 163 Y HN 0.344 nan 8.280 nan 0.000 0.538 164 L N 3.682 124.826 121.223 -0.132 0.000 2.408 164 L HA 0.648 4.988 4.340 0.000 0.000 0.268 164 L C -1.921 174.971 176.870 0.037 0.000 0.986 164 L CA -0.842 53.981 54.840 -0.028 0.000 0.820 164 L CB 1.854 43.866 42.059 -0.080 0.000 1.303 164 L HN 0.597 nan 8.230 nan 0.000 0.411 165 L N 3.657 124.964 121.223 0.141 0.000 2.362 165 L HA 0.946 5.286 4.340 0.000 0.000 0.275 165 L C -0.402 176.515 176.870 0.077 0.000 0.998 165 L CA 0.049 54.989 54.840 0.167 0.000 0.820 165 L CB 1.960 44.159 42.059 0.232 0.000 1.270 165 L HN 0.666 nan 8.230 nan 0.000 0.415 166 G N 4.230 113.035 108.800 0.008 0.000 2.544 166 G HA2 0.631 4.591 3.960 0.000 0.000 0.313 166 G HA3 0.631 4.591 3.960 0.000 0.000 0.313 166 G C -1.839 172.992 174.900 -0.115 0.000 1.316 166 G CA -0.432 44.664 45.100 -0.007 0.000 0.944 166 G HN 0.498 nan 8.290 nan 0.000 0.489 167 V N 1.513 121.376 119.914 -0.085 0.000 2.577 167 V HA 0.774 4.894 4.120 0.000 0.000 0.303 167 V C 0.646 176.589 176.094 -0.253 0.000 1.042 167 V CA -0.625 61.503 62.300 -0.287 0.000 0.872 167 V CB 1.818 33.440 31.823 -0.336 0.000 0.998 167 V HN 0.950 nan 8.190 nan 0.000 0.423 168 G N 2.981 111.570 108.800 -0.353 0.000 2.367 168 G HA2 0.657 4.618 3.960 0.000 0.000 0.314 168 G HA3 0.657 4.618 3.960 0.000 0.000 0.314 168 G C -1.588 173.112 174.900 -0.333 0.000 1.130 168 G CA -0.194 44.800 45.100 -0.176 0.000 0.864 168 G HN 0.493 nan 8.290 nan 0.000 0.486 169 Y N 1.124 121.517 120.300 0.155 0.000 2.553 169 Y HA 0.417 4.967 4.550 0.000 0.000 0.347 169 Y C -1.611 174.404 175.900 0.192 0.000 1.019 169 Y CA -2.027 56.179 58.100 0.177 0.000 1.032 169 Y CB 3.087 41.663 38.460 0.195 0.000 1.284 169 Y HN 0.397 nan 8.280 nan 0.000 0.466 170 P HA 0.043 nan 4.420 nan 0.000 0.235 170 P C -0.185 177.291 177.300 0.294 0.000 1.177 170 P CA 0.790 64.042 63.100 0.254 0.000 0.785 170 P CB 0.935 32.743 31.700 0.180 0.000 0.885 174 A N 1.591 124.410 122.820 -0.002 0.000 1.972 174 A HA -0.050 4.270 4.320 0.000 0.000 0.219 174 A C 1.992 179.551 177.584 -0.041 0.000 1.169 174 A CA 1.323 53.398 52.037 0.063 0.000 0.635 174 A CB -0.567 18.562 19.000 0.214 0.000 0.810 174 A HN 0.343 nan 8.150 nan 0.000 0.446 175 I N -0.710 119.692 120.570 -0.280 0.000 2.113 175 I HA -0.280 3.890 4.170 0.000 0.000 0.238 175 I C 2.584 178.661 176.117 -0.066 0.000 1.070 175 I CA 1.903 62.955 61.300 -0.413 0.000 1.332 175 I CB -0.430 37.273 38.000 -0.495 0.000 1.044 175 I HN 0.531 nan 8.210 nan 0.000 0.402 176 E N 1.245 121.395 120.200 -0.083 0.000 2.070 176 E HA -0.267 4.083 4.350 0.000 0.000 0.197 176 E C 2.112 178.708 176.600 -0.007 0.000 1.004 176 E CA 1.410 57.789 56.400 -0.035 0.000 0.805 176 E CB 0.161 29.826 29.700 -0.058 0.000 0.744 176 E HN 0.243 nan 8.360 nan 0.000 0.451 177 K N -0.061 120.328 120.400 -0.019 0.000 2.097 177 K HA -0.055 4.265 4.320 0.000 0.000 0.205 177 K C 2.237 178.807 176.600 -0.050 0.000 1.050 177 K CA 1.387 57.661 56.287 -0.021 0.000 0.938 177 K CB -0.709 31.788 32.500 -0.005 0.000 0.718 177 K HN 0.186 nan 8.250 nan 0.000 0.442 178 T N 0.798 115.321 114.554 -0.051 0.000 2.674 178 T HA -0.138 4.212 4.350 0.000 0.000 0.265 178 T C 1.819 176.314 174.700 -0.340 0.000 1.039 178 T CA 1.373 63.361 62.100 -0.187 0.000 1.150 178 T CB -0.375 68.438 68.868 -0.092 0.000 0.864 178 T HN 0.172 nan 8.240 nan 0.000 0.427 179 Y N 1.544 121.731 120.300 -0.188 0.000 2.373 179 Y HA -0.061 4.489 4.550 0.000 0.000 0.293 179 Y C 2.414 178.195 175.900 -0.199 0.000 1.129 179 Y CA 0.572 58.544 58.100 -0.213 0.000 1.226 179 Y CB -0.266 38.094 38.460 -0.167 0.000 1.000 179 Y HN 0.176 nan 8.280 nan 0.000 0.549 180 D N 0.133 120.511 120.400 -0.036 0.000 2.104 180 D HA -0.214 4.426 4.640 0.000 0.000 0.194 180 D C 1.985 178.226 176.300 -0.098 0.000 0.994 180 D CA 1.574 55.539 54.000 -0.057 0.000 0.830 180 D CB -0.220 40.555 40.800 -0.043 0.000 0.959 180 D HN 0.457 nan 8.370 nan 0.000 0.452 181 E N -0.291 119.829 120.200 -0.133 0.000 2.072 181 E HA -0.116 4.234 4.350 0.000 0.000 0.190 181 E C 2.137 178.632 176.600 -0.175 0.000 0.982 181 E CA 0.168 56.492 56.400 -0.127 0.000 0.803 181 E CB -0.052 29.574 29.700 -0.124 0.000 0.755 181 E HN 0.004 nan 8.360 nan 0.000 0.453 182 L N 0.831 121.847 121.223 -0.345 0.000 2.012 182 L HA -0.173 4.167 4.340 0.000 0.000 0.210 182 L C 2.080 178.650 176.870 -0.500 0.000 1.073 182 L CA 1.622 56.166 54.840 -0.493 0.000 0.748 182 L CB -0.327 41.256 42.059 -0.794 0.000 0.891 182 L HN 0.236 nan 8.230 nan 0.000 0.431 183 L N -0.872 120.063 121.223 -0.479 0.000 2.376 183 L HA -0.025 4.316 4.340 0.000 0.000 0.219 183 L C 1.566 178.377 176.870 -0.098 0.000 1.133 183 L CA 0.688 55.277 54.840 -0.419 0.000 0.816 183 L CB -0.600 41.318 42.059 -0.235 0.000 0.933 183 L HN 0.322 nan 8.230 nan 0.000 0.449 184 A N -1.675 121.107 122.820 -0.064 0.000 2.965 184 A HA 0.177 4.497 4.320 0.000 0.000 0.304 184 A C -0.222 177.382 177.584 0.033 0.000 1.214 184 A CA -0.258 51.777 52.037 -0.003 0.000 0.977 184 A CB -0.515 18.471 19.000 -0.024 0.000 1.127 184 A HN 0.229 nan 8.150 nan 0.000 0.572 185 H N 0.186 119.242 119.070 -0.024 0.000 2.538 185 H HA 0.334 4.890 4.556 0.000 0.000 0.353 185 H C 0.834 176.188 175.328 0.043 0.000 1.109 185 H CA 0.290 56.334 56.048 -0.006 0.000 1.192 185 H CB 2.189 31.929 29.762 -0.036 0.000 1.555 185 H HN 0.279 nan 8.280 nan 0.000 0.518 186 S N 2.539 118.190 115.700 -0.081 0.000 2.359 186 S HA -0.179 4.291 4.470 0.000 0.000 0.224 186 S C 2.071 176.759 174.600 0.148 0.000 1.035 186 S CA 1.445 59.656 58.200 0.018 0.000 1.018 186 S CB -0.210 62.946 63.200 -0.074 0.000 0.876 186 S HN 0.550 nan 8.310 nan 0.000 0.448 187 S N 0.697 116.587 115.700 0.318 0.000 2.400 187 S HA -0.109 4.361 4.470 0.000 0.000 0.232 187 S C 1.556 176.220 174.600 0.106 0.000 1.025 187 S CA 1.336 59.660 58.200 0.207 0.000 0.993 187 S CB -0.509 62.818 63.200 0.211 0.000 0.808 187 S HN 0.628 nan 8.310 nan 0.000 0.478 188 Y N 2.144 122.475 120.300 0.052 0.000 2.163 188 Y HA -0.099 4.451 4.550 0.000 0.000 0.288 188 Y C 2.067 177.919 175.900 -0.079 0.000 1.136 188 Y CA 1.541 59.609 58.100 -0.054 0.000 1.147 188 Y CB -0.187 38.247 38.460 -0.043 0.000 0.987 188 Y HN 0.087 nan 8.280 nan 0.000 0.509 189 K N 0.053 120.486 120.400 0.055 0.000 2.147 189 K HA -0.201 4.119 4.320 0.000 0.000 0.205 189 K C 2.138 178.657 176.600 -0.136 0.000 1.049 189 K CA 1.431 57.691 56.287 -0.045 0.000 0.936 189 K CB -0.161 32.367 32.500 0.047 0.000 0.722 189 K HN 0.440 nan 8.250 nan 0.000 0.446 190 E N 1.076 121.220 120.200 -0.093 0.000 2.051 190 E HA -0.151 4.199 4.350 0.000 0.000 0.192 190 E C 0.906 177.343 176.600 -0.271 0.000 0.991 190 E CA 0.334 56.691 56.400 -0.071 0.000 0.799 190 E CB 0.006 29.729 29.700 0.038 0.000 0.748 190 E HN 0.049 nan 8.360 nan 0.000 0.449 194 F N 1.457 121.335 119.950 -0.121 0.000 2.856 194 F HA 0.933 5.460 4.527 0.000 0.000 0.338 194 F C -0.151 175.601 175.800 -0.079 0.000 1.100 194 F CA -0.865 57.084 58.000 -0.086 0.000 1.150 194 F CB 0.373 39.322 39.000 -0.085 0.000 1.101 194 F HN 0.431 nan 8.300 nan 0.000 0.548 195 A N 1.459 124.029 122.820 -0.417 0.000 2.398 195 A HA 0.641 4.961 4.320 0.000 0.000 0.301 195 A C -1.178 176.315 177.584 -0.151 0.000 1.041 195 A CA -0.778 51.129 52.037 -0.216 0.000 0.711 195 A CB 1.408 20.129 19.000 -0.464 0.000 1.240 195 A HN 0.253 nan 8.150 nan 0.000 0.420 196 K N 2.809 123.210 120.400 0.001 0.000 2.367 196 K HA 0.529 4.849 4.320 0.000 0.000 0.263 196 K C -0.984 175.652 176.600 0.061 0.000 1.000 196 K CA -0.425 55.868 56.287 0.011 0.000 0.891 196 K CB 1.154 33.676 32.500 0.036 0.000 1.117 196 K HN 0.496 nan 8.250 nan 0.000 0.443 197 V N 5.022 124.965 119.914 0.049 0.000 2.529 197 V HA -0.016 4.104 4.120 0.000 0.000 0.292 197 V C 0.264 176.409 176.094 0.085 0.000 1.028 197 V CA -0.170 62.187 62.300 0.095 0.000 1.074 197 V CB 0.263 32.150 31.823 0.107 0.000 0.958 197 V HN 0.917 nan 8.190 nan 0.000 0.481 201 N N 3.970 122.708 118.700 0.065 0.000 2.396 201 N HA 0.495 5.235 4.740 0.000 0.000 0.275 201 N C -1.206 174.348 175.510 0.073 0.000 1.218 201 N CA -0.557 52.529 53.050 0.060 0.000 0.812 201 N CB 2.168 40.697 38.487 0.069 0.000 1.592 201 N HN 0.417 nan 8.380 nan 0.000 0.480 202 I N 1.839 122.451 120.570 0.071 0.000 2.377 202 I HA 0.455 4.625 4.170 0.000 0.000 0.293 202 I C -0.117 176.078 176.117 0.130 0.000 0.987 202 I CA -0.586 60.779 61.300 0.109 0.000 1.185 202 I CB 1.304 39.351 38.000 0.078 0.000 1.341 202 I HN 0.276 nan 8.210 nan 0.000 0.455 203 I N 5.948 126.609 120.570 0.151 0.000 2.377 203 I HA 0.306 4.476 4.170 0.000 0.000 0.293 203 I C -0.001 176.185 176.117 0.116 0.000 0.987 203 I CA -0.653 60.707 61.300 0.100 0.000 1.185 203 I CB 1.524 39.550 38.000 0.043 0.000 1.341 203 I HN 0.484 nan 8.210 nan 0.000 0.455 204 K N 6.836 127.255 120.400 0.032 0.000 2.253 204 K HA 0.372 4.692 4.320 0.000 0.000 0.277 204 K C -0.508 175.971 176.600 -0.201 0.000 1.053 204 K CA -0.691 55.492 56.287 -0.172 0.000 0.892 204 K CB 0.620 33.082 32.500 -0.064 0.000 1.102 204 K HN 0.405 nan 8.250 nan 0.000 0.469 205 I N 6.134 126.549 120.570 -0.258 0.000 2.668 205 I HA -0.014 4.156 4.170 0.000 0.000 0.285 205 I C 0.590 176.642 176.117 -0.107 0.000 1.168 205 I CA 0.250 61.469 61.300 -0.134 0.000 1.424 205 I CB -0.330 37.622 38.000 -0.081 0.000 1.377 205 I HN 0.647 nan 8.210 nan 0.000 0.560 206 L N 0.000 121.198 121.223 -0.042 0.000 2.949 206 L HA 0.000 4.340 4.340 0.000 0.000 0.249 206 L CA 0.000 54.851 54.840 0.019 0.000 0.813 206 L CB 0.000 42.084 42.059 0.042 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502