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 3dp6_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.612 176.600 0.020 0.000 0.988 4 K CA 0.000 56.294 56.287 0.012 0.000 0.838 4 K CB 0.000 32.508 32.500 0.013 0.000 1.064 5 T N 1.125 115.693 114.554 0.023 0.000 2.853 5 T HA 0.102 4.455 4.350 0.005 0.000 0.298 5 T C 0.243 174.950 174.700 0.011 0.000 0.978 5 T CA -0.076 62.050 62.100 0.043 0.000 1.152 5 T CB 1.024 69.910 68.868 0.031 0.000 0.914 5 T HN 0.055 nan 8.240 nan 0.000 0.539 6 V N 5.088 125.009 119.914 0.012 0.000 2.508 6 V HA 0.114 4.237 4.120 0.005 0.000 0.281 6 V C 0.480 176.573 176.094 -0.001 0.000 1.041 6 V CA -0.519 61.718 62.300 -0.104 0.000 1.016 6 V CB 1.104 32.672 31.823 -0.426 0.000 0.984 6 V HN 0.654 nan 8.190 nan 0.000 0.478 7 V N 6.756 126.648 119.914 -0.036 0.000 2.389 7 V HA 0.203 4.327 4.120 0.005 0.000 0.264 7 V C 0.162 176.246 176.094 -0.015 0.000 1.049 7 V CA -0.226 62.072 62.300 -0.002 0.000 0.932 7 V CB 1.317 33.130 31.823 -0.017 0.000 1.011 7 V HN 0.615 nan 8.190 nan 0.000 0.475 8 V N 4.525 124.460 119.914 0.034 0.000 2.394 8 V HA 0.356 4.479 4.120 0.005 0.000 0.282 8 V C 0.470 176.551 176.094 -0.022 0.000 1.031 8 V CA -0.203 62.100 62.300 0.006 0.000 0.881 8 V CB 1.767 33.625 31.823 0.060 0.000 0.982 8 V HN 0.894 nan 8.190 nan 0.000 0.451 9 T N 3.774 118.295 114.554 -0.055 0.000 2.829 9 T HA 0.617 4.970 4.350 0.005 0.000 0.282 9 T C -0.259 174.381 174.700 -0.100 0.000 0.990 9 T CA 0.031 62.087 62.100 -0.074 0.000 1.028 9 T CB 1.303 70.127 68.868 -0.073 0.000 0.951 9 T HN 0.923 nan 8.240 nan 0.000 0.460 10 T N 3.541 118.014 114.554 -0.135 0.000 2.681 10 T HA 0.698 5.051 4.350 0.005 0.000 0.296 10 T C -1.705 172.867 174.700 -0.214 0.000 1.157 10 T CA -0.674 61.325 62.100 -0.168 0.000 1.025 10 T CB 1.199 69.966 68.868 -0.168 0.000 1.441 10 T HN 0.688 nan 8.240 nan 0.000 0.504 11 I N 1.353 121.779 120.570 -0.239 0.000 2.769 11 I HA 0.528 4.701 4.170 0.005 0.000 0.298 11 I C -1.162 174.837 176.117 -0.196 0.000 1.128 11 I CA -1.307 59.837 61.300 -0.259 0.000 1.031 11 I CB 1.770 39.513 38.000 -0.430 0.000 1.235 11 I HN 0.580 nan 8.210 nan 0.000 0.423 12 L N 6.002 127.130 121.223 -0.158 0.000 2.454 12 L HA 0.275 4.618 4.340 0.005 0.000 0.284 12 L C -0.646 176.197 176.870 -0.044 0.000 1.139 12 L CA 0.369 55.146 54.840 -0.104 0.000 0.911 12 L CB -0.197 41.817 42.059 -0.075 0.000 1.262 12 L HN 0.469 nan 8.230 nan 0.000 0.453 13 E N 2.033 122.224 120.200 -0.014 0.000 2.281 13 E HA 0.289 4.642 4.350 0.005 0.000 0.266 13 E C -1.080 175.541 176.600 0.035 0.000 0.893 13 E CA -0.364 56.081 56.400 0.075 0.000 0.798 13 E CB 1.514 31.312 29.700 0.162 0.000 1.245 13 E HN 0.329 nan 8.360 nan 0.000 0.410 14 S N 5.645 121.309 115.700 -0.060 0.000 2.565 14 S HA 0.294 4.767 4.470 0.005 0.000 0.276 14 S C -1.908 172.242 174.600 -0.749 0.000 1.326 14 S CA -0.849 57.141 58.200 -0.350 0.000 1.045 14 S CB 0.979 64.066 63.200 -0.189 0.000 0.918 14 S HN 0.506 nan 8.310 nan 0.000 0.505 15 P HA 0.217 nan 4.420 nan 0.000 0.262 15 P C -0.165 176.579 177.300 -0.926 0.000 1.651 15 P CA -0.111 62.275 63.100 -1.190 0.000 1.119 15 P CB -0.022 30.767 31.700 -1.519 0.000 1.552 16 Y N 0.144 120.186 120.300 -0.430 0.000 2.153 16 Y HA 0.009 4.565 4.550 0.009 0.000 0.289 16 Y C 1.430 177.152 175.900 -0.297 0.000 1.127 16 Y CA 1.120 59.074 58.100 -0.242 0.000 1.131 16 Y CB -0.166 38.235 38.460 -0.097 0.000 0.995 16 Y HN -0.234 nan 8.280 nan 0.000 0.505 17 V N 1.320 121.166 119.914 -0.114 0.000 2.567 17 V HA 0.362 4.485 4.120 0.005 0.000 0.298 17 V C -0.689 175.325 176.094 -0.134 0.000 1.047 17 V CA -0.861 61.344 62.300 -0.159 0.000 0.880 17 V CB 1.606 33.324 31.823 -0.175 0.000 1.009 17 V HN 0.087 nan 8.190 nan 0.000 0.429 18 M N 4.347 123.888 119.600 -0.097 0.000 2.550 18 M HA 0.621 5.105 4.480 0.005 0.000 0.292 18 M C -0.761 175.585 176.300 0.077 0.000 1.221 18 M CA -0.571 54.711 55.300 -0.030 0.000 0.873 18 M CB 2.758 35.323 32.600 -0.059 0.000 1.727 18 M HN 0.403 nan 8.290 nan 0.000 0.459 19 M N 1.961 121.587 119.600 0.044 0.000 2.200 19 M HA 0.279 4.762 4.480 0.005 0.000 0.355 19 M C -0.141 176.181 176.300 0.037 0.000 1.283 19 M CA -0.033 55.251 55.300 -0.027 0.000 1.124 19 M CB 0.648 33.005 32.600 -0.405 0.000 1.625 19 M HN 0.506 nan 8.290 nan 0.000 0.463 20 K N 2.241 122.697 120.400 0.093 0.000 2.336 20 K HA 0.025 4.348 4.320 0.005 0.000 0.262 20 K C 0.801 177.546 176.600 0.241 0.000 0.992 20 K CA 0.038 56.412 56.287 0.144 0.000 0.927 20 K CB 0.699 33.264 32.500 0.110 0.000 0.956 20 K HN 0.553 nan 8.250 nan 0.000 0.495 21 K N 1.228 121.728 120.400 0.167 0.000 2.103 21 K HA -0.157 4.166 4.320 0.005 0.000 0.207 21 K C 1.040 177.680 176.600 0.067 0.000 1.048 21 K CA 1.492 57.866 56.287 0.145 0.000 0.930 21 K CB -0.097 32.453 32.500 0.084 0.000 0.716 21 K HN 0.583 nan 8.250 nan 0.000 0.444 22 N N 0.945 119.661 118.700 0.027 0.000 2.376 22 N HA -0.053 4.690 4.740 0.005 0.000 0.249 22 N C 1.025 176.469 175.510 -0.111 0.000 1.140 22 N CA -0.011 52.996 53.050 -0.073 0.000 0.870 22 N CB -0.395 38.071 38.487 -0.035 0.000 1.124 22 N HN 0.380 nan 8.380 nan 0.000 0.505 23 H N 0.297 119.344 119.070 -0.038 0.000 2.422 23 H HA -0.059 4.499 4.556 0.004 0.000 0.298 23 H C 0.329 175.612 175.328 -0.076 0.000 1.098 23 H CA 1.220 57.220 56.048 -0.081 0.000 1.315 23 H CB -0.158 29.542 29.762 -0.102 0.000 1.382 23 H HN 0.180 nan 8.280 nan 0.000 0.523 24 E N 1.358 121.253 120.200 -0.509 0.000 2.160 24 E HA -0.166 4.187 4.350 0.005 0.000 0.195 24 E C 2.439 178.963 176.600 -0.126 0.000 0.991 24 E CA 1.769 58.008 56.400 -0.267 0.000 0.810 24 E CB -0.304 29.218 29.700 -0.297 0.000 0.742 24 E HN 0.822 nan 8.360 nan 0.000 0.466 25 M N -0.973 118.557 119.600 -0.117 0.000 2.494 25 M HA 0.256 4.739 4.480 0.005 0.000 0.232 25 M C -0.297 175.971 176.300 -0.054 0.000 1.137 25 M CA 0.325 55.582 55.300 -0.071 0.000 1.012 25 M CB 0.368 32.930 32.600 -0.063 0.000 1.567 25 M HN -0.150 nan 8.290 nan 0.000 0.486 26 L N 0.576 121.765 121.223 -0.056 0.000 2.313 26 L HA 0.665 5.008 4.340 0.005 0.000 0.268 26 L C -0.316 176.517 176.870 -0.062 0.000 1.010 26 L CA -0.823 53.985 54.840 -0.053 0.000 0.814 26 L CB 1.920 43.947 42.059 -0.054 0.000 1.304 26 L HN 0.173 nan 8.230 nan 0.000 0.441 27 E N -0.603 119.559 120.200 -0.063 0.000 2.392 27 E HA 0.561 4.914 4.350 0.005 0.000 0.269 27 E C -0.149 176.410 176.600 -0.069 0.000 0.924 27 E CA -0.333 56.030 56.400 -0.061 0.000 0.784 27 E CB 2.216 31.893 29.700 -0.039 0.000 1.292 27 E HN 0.767 nan 8.360 nan 0.000 0.447 28 G N 1.859 110.629 108.800 -0.051 0.000 2.582 28 G HA2 -0.372 3.591 3.960 0.005 0.000 0.288 28 G HA3 -0.372 3.591 3.960 0.005 0.000 0.288 28 G C 0.523 175.411 174.900 -0.019 0.000 1.247 28 G CA 0.490 45.575 45.100 -0.025 0.000 0.972 28 G HN 0.623 nan 8.290 nan 0.000 0.557 29 N N 1.402 120.111 118.700 0.015 0.000 2.364 29 N HA -0.034 4.709 4.740 0.005 0.000 0.183 29 N C 1.853 177.391 175.510 0.047 0.000 1.022 29 N CA 1.416 54.528 53.050 0.103 0.000 0.883 29 N CB -0.217 38.294 38.487 0.040 0.000 0.965 29 N HN 0.582 nan 8.380 nan 0.000 0.438 30 E N 0.860 121.041 120.200 -0.032 0.000 2.338 30 E HA -0.075 4.278 4.350 0.005 0.000 0.197 30 E C 1.584 178.125 176.600 -0.098 0.000 1.007 30 E CA 0.339 56.718 56.400 -0.036 0.000 0.849 30 E CB -0.097 29.582 29.700 -0.035 0.000 0.774 30 E HN 0.456 nan 8.360 nan 0.000 0.506 31 R N -0.378 119.958 120.500 -0.274 0.000 2.235 31 R HA -0.035 4.308 4.340 0.005 0.000 0.213 31 R C 0.216 176.224 176.300 -0.487 0.000 1.059 31 R CA 0.627 56.463 56.100 -0.439 0.000 0.997 31 R CB 0.047 29.903 30.300 -0.740 0.000 0.884 31 R HN 0.118 nan 8.270 nan 0.000 0.462 32 Y N 0.371 120.687 120.300 0.027 0.000 2.528 32 Y HA 0.343 4.895 4.550 0.004 0.000 0.335 32 Y C 0.101 176.005 175.900 0.007 0.000 1.093 32 Y CA -1.588 56.511 58.100 -0.002 0.000 1.134 32 Y CB 1.285 39.732 38.460 -0.021 0.000 1.253 32 Y HN -0.013 nan 8.280 nan 0.000 0.478 33 E N -0.139 120.141 120.200 0.134 0.000 2.413 33 E HA 0.825 5.178 4.350 0.005 0.000 0.277 33 E C -0.766 175.641 176.600 -0.321 0.000 0.958 33 E CA -1.244 55.174 56.400 0.031 0.000 0.779 33 E CB 2.601 32.413 29.700 0.187 0.000 1.278 33 E HN 0.938 nan 8.360 nan 0.000 0.456 34 G N 0.000 108.301 108.800 -0.832 0.000 2.359 34 G HA2 -0.117 3.846 3.960 0.005 0.000 0.314 34 G HA3 -0.117 3.846 3.960 0.005 0.000 0.314 34 G C -0.633 173.476 174.900 -1.319 0.000 1.364 34 G CA -0.328 43.802 45.100 -1.617 0.000 0.978 34 G HN 0.613 nan 8.290 nan 0.000 0.615 35 Y N -0.095 119.357 120.300 -1.413 0.000 2.128 35 Y HA -0.138 4.414 4.550 0.003 0.000 0.284 35 Y C 2.939 178.749 175.900 -0.151 0.000 1.154 35 Y CA 3.096 60.890 58.100 -0.510 0.000 1.149 35 Y CB -0.358 38.044 38.460 -0.097 0.000 0.976 35 Y HN 0.548 nan 8.280 nan 0.000 0.505 36 C N -1.065 118.308 119.300 0.122 0.000 2.468 36 C HA -0.035 4.428 4.460 0.005 0.000 0.277 36 C C 2.730 177.667 174.990 -0.087 0.000 1.400 36 C CA 0.722 59.767 59.018 0.045 0.000 1.770 36 C CB -1.121 26.680 27.740 0.101 0.000 1.905 36 C HN 0.495 nan 8.230 nan 0.000 0.519 37 V N 1.039 120.890 119.914 -0.105 0.000 2.379 37 V HA -0.153 3.970 4.120 0.005 0.000 0.245 37 V C 2.095 178.181 176.094 -0.014 0.000 1.044 37 V CA 2.062 64.344 62.300 -0.030 0.000 1.036 37 V CB -0.579 31.243 31.823 -0.002 0.000 0.664 37 V HN 0.433 nan 8.190 nan 0.000 0.453 38 D N -0.012 120.368 120.400 -0.034 0.000 2.117 38 D HA -0.129 4.514 4.640 0.005 0.000 0.198 38 D C 1.951 178.189 176.300 -0.102 0.000 0.982 38 D CA 1.023 55.024 54.000 0.001 0.000 0.828 38 D CB -0.277 40.583 40.800 0.100 0.000 0.967 38 D HN 0.314 nan 8.370 nan 0.000 0.464 39 L N 1.026 122.116 121.223 -0.220 0.000 2.046 39 L HA -0.072 4.272 4.340 0.005 0.000 0.208 39 L C 2.111 178.852 176.870 -0.215 0.000 1.077 39 L CA 1.741 56.422 54.840 -0.265 0.000 0.747 39 L CB -0.851 40.973 42.059 -0.391 0.000 0.896 39 L HN -0.025 nan 8.230 nan 0.000 0.432 40 A N -0.460 122.232 122.820 -0.214 0.000 1.908 40 A HA -0.155 4.168 4.320 0.005 0.000 0.218 40 A C 2.462 179.801 177.584 -0.408 0.000 1.181 40 A CA 1.998 53.843 52.037 -0.321 0.000 0.627 40 A CB -1.205 17.614 19.000 -0.302 0.000 0.818 40 A HN 0.589 nan 8.150 nan 0.000 0.445 41 A N -0.604 122.114 122.820 -0.170 0.000 1.902 41 A HA -0.149 4.174 4.320 0.005 0.000 0.217 41 A C 1.995 179.510 177.584 -0.116 0.000 1.181 41 A CA 1.681 53.694 52.037 -0.040 0.000 0.623 41 A CB -0.414 18.628 19.000 0.070 0.000 0.818 41 A HN 0.481 nan 8.150 nan 0.000 0.443 42 E N -0.070 120.069 120.200 -0.102 0.000 2.047 42 E HA -0.140 4.213 4.350 0.005 0.000 0.191 42 E C 2.098 178.673 176.600 -0.041 0.000 0.987 42 E CA 0.949 57.319 56.400 -0.049 0.000 0.799 42 E CB -0.377 29.332 29.700 0.016 0.000 0.752 42 E HN 0.533 nan 8.360 nan 0.000 0.449 43 I N 1.236 121.738 120.570 -0.114 0.000 2.163 43 I HA -0.235 3.938 4.170 0.005 0.000 0.243 43 I C 2.463 178.360 176.117 -0.368 0.000 1.085 43 I CA 1.189 62.413 61.300 -0.127 0.000 1.347 43 I CB -1.486 36.453 38.000 -0.102 0.000 1.044 43 I HN -0.044 nan 8.210 nan 0.000 0.408 44 A N 0.535 122.966 122.820 -0.648 0.000 1.933 44 A HA -0.257 4.066 4.320 0.005 0.000 0.218 44 A C 2.465 179.651 177.584 -0.664 0.000 1.175 44 A CA 1.974 53.282 52.037 -1.215 0.000 0.628 44 A CB -0.555 17.974 19.000 -0.785 0.000 0.814 44 A HN 0.421 nan 8.150 nan 0.000 0.444 45 K N -1.342 118.838 120.400 -0.367 0.000 2.025 45 K HA -0.179 4.144 4.320 0.005 0.000 0.207 45 K C 1.993 178.412 176.600 -0.302 0.000 1.049 45 K CA 1.436 57.545 56.287 -0.298 0.000 0.933 45 K CB -0.286 32.031 32.500 -0.305 0.000 0.714 45 K HN 0.620 nan 8.250 nan 0.000 0.438 46 H N -0.615 118.357 119.070 -0.162 0.000 2.428 46 H HA -0.044 4.514 4.556 0.004 0.000 0.296 46 H C 2.027 177.300 175.328 -0.092 0.000 1.062 46 H CA 1.351 57.338 56.048 -0.101 0.000 1.350 46 H CB -0.023 29.694 29.762 -0.075 0.000 1.403 46 H HN 0.321 nan 8.280 nan 0.000 0.533 47 C N -0.056 119.218 119.300 -0.043 0.000 2.618 47 C HA 0.245 4.708 4.460 0.005 0.000 0.264 47 C C 1.555 176.550 174.990 0.007 0.000 1.334 47 C CA 0.540 59.568 59.018 0.016 0.000 1.731 47 C CB -0.690 27.125 27.740 0.126 0.000 1.852 47 C HN 0.785 nan 8.230 nan 0.000 0.566 48 G N 1.811 110.535 108.800 -0.126 0.000 2.298 48 G HA2 -0.225 3.738 3.960 0.005 0.000 0.287 48 G HA3 -0.225 3.738 3.960 0.005 0.000 0.287 48 G C -0.368 174.566 174.900 0.056 0.000 1.075 48 G CA 0.548 45.615 45.100 -0.055 0.000 0.960 48 G HN 0.763 nan 8.290 nan 0.000 0.502 49 F N -1.894 118.088 119.950 0.054 0.000 2.613 49 F HA 0.875 5.405 4.527 0.006 0.000 0.314 49 F C -0.213 175.671 175.800 0.139 0.000 1.075 49 F CA -2.565 55.478 58.000 0.073 0.000 0.945 49 F CB 1.198 40.233 39.000 0.060 0.000 1.310 49 F HN 0.038 nan 8.300 nan 0.000 0.467 50 K N 1.565 122.240 120.400 0.460 0.000 2.098 50 K HA 0.545 4.868 4.320 0.005 0.000 0.258 50 K C -1.577 175.315 176.600 0.488 0.000 0.973 50 K CA -0.742 55.745 56.287 0.332 0.000 0.898 50 K CB 1.855 34.430 32.500 0.125 0.000 1.057 50 K HN 0.883 nan 8.250 nan 0.000 0.447 51 Y N -1.622 118.810 120.300 0.219 0.000 2.625 51 Y HA 0.525 5.077 4.550 0.004 0.000 0.338 51 Y C -1.297 174.664 175.900 0.101 0.000 1.123 51 Y CA -1.376 56.831 58.100 0.179 0.000 1.046 51 Y CB 1.563 40.202 38.460 0.298 0.000 1.299 51 Y HN 0.381 nan 8.280 nan 0.000 0.464 52 K N 2.771 123.264 120.400 0.153 0.000 2.463 52 K HA 0.528 4.851 4.320 0.005 0.000 0.255 52 K C -1.867 174.835 176.600 0.170 0.000 0.942 52 K CA -0.600 55.730 56.287 0.072 0.000 0.814 52 K CB 1.301 33.826 32.500 0.040 0.000 1.122 52 K HN 0.896 nan 8.250 nan 0.000 0.425 53 L N 3.946 125.281 121.223 0.187 0.000 2.331 53 L HA 0.306 4.649 4.340 0.005 0.000 0.278 53 L C 0.294 177.206 176.870 0.070 0.000 1.106 53 L CA -0.243 54.683 54.840 0.144 0.000 0.824 53 L CB 1.191 43.346 42.059 0.160 0.000 1.142 53 L HN 0.785 nan 8.230 nan 0.000 0.443 54 T N 0.604 115.152 114.554 -0.011 0.000 2.900 54 T HA 0.591 4.944 4.350 0.005 0.000 0.295 54 T C -0.448 174.187 174.700 -0.109 0.000 1.044 54 T CA -0.871 61.213 62.100 -0.027 0.000 0.995 54 T CB 1.946 70.812 68.868 -0.004 0.000 1.072 54 T HN 0.144 nan 8.240 nan 0.000 0.473 55 I N 2.964 123.468 120.570 -0.110 0.000 2.342 55 I HA 0.247 4.420 4.170 0.005 0.000 0.291 55 I C 1.023 177.085 176.117 -0.092 0.000 1.010 55 I CA -1.205 60.009 61.300 -0.144 0.000 1.308 55 I CB 1.157 39.077 38.000 -0.133 0.000 1.400 55 I HN 0.706 nan 8.210 nan 0.000 0.488 56 V N 7.851 127.700 119.914 -0.109 0.000 2.678 56 V HA -0.044 4.079 4.120 0.005 0.000 0.304 56 V C 1.680 177.742 176.094 -0.053 0.000 1.086 56 V CA 1.085 63.337 62.300 -0.081 0.000 1.246 56 V CB 0.768 32.524 31.823 -0.112 0.000 0.861 56 V HN 1.051 nan 8.190 nan 0.000 0.491 57 G N 5.215 114.000 108.800 -0.026 0.000 2.513 57 G HA2 -0.279 3.684 3.960 0.005 0.000 0.219 57 G HA3 -0.279 3.684 3.960 0.005 0.000 0.219 57 G C 0.885 175.780 174.900 -0.009 0.000 1.160 57 G CA 1.003 46.096 45.100 -0.012 0.000 0.767 57 G HN 1.047 nan 8.290 nan 0.000 0.571 58 D N -0.736 119.661 120.400 -0.004 0.000 2.328 58 D HA 0.238 4.881 4.640 0.005 0.000 0.221 58 D C 1.662 177.959 176.300 -0.004 0.000 1.072 58 D CA 0.442 54.444 54.000 0.004 0.000 0.850 58 D CB -0.657 40.156 40.800 0.022 0.000 0.922 58 D HN 0.519 nan 8.370 nan 0.000 0.516 59 G N 0.347 109.127 108.800 -0.034 0.000 2.203 59 G HA2 -0.345 3.618 3.960 0.005 0.000 0.263 59 G HA3 -0.345 3.618 3.960 0.005 0.000 0.263 59 G C 0.067 174.928 174.900 -0.064 0.000 1.012 59 G CA 0.634 45.700 45.100 -0.058 0.000 0.749 59 G HN 0.504 nan 8.290 nan 0.000 0.512 60 K N -1.821 118.548 120.400 -0.051 0.000 2.221 60 K HA 0.615 4.938 4.320 0.005 0.000 0.243 60 K C 0.641 177.199 176.600 -0.069 0.000 0.968 60 K CA -1.090 55.199 56.287 0.004 0.000 0.846 60 K CB 1.133 33.683 32.500 0.084 0.000 1.141 60 K HN -0.006 nan 8.250 nan 0.000 0.434 61 Y N 0.422 120.757 120.300 0.059 0.000 2.176 61 Y HA 0.095 4.647 4.550 0.004 0.000 0.291 61 Y C 1.111 177.069 175.900 0.097 0.000 1.122 61 Y CA 1.097 59.231 58.100 0.056 0.000 1.128 61 Y CB 0.489 38.981 38.460 0.054 0.000 1.005 61 Y HN 0.772 nan 8.280 nan 0.000 0.509 62 G N -0.742 108.244 108.800 0.309 0.000 2.177 62 G HA2 0.488 4.451 3.960 0.005 0.000 0.202 62 G HA3 0.488 4.451 3.960 0.005 0.000 0.202 62 G C -1.738 173.407 174.900 0.408 0.000 1.581 62 G CA -0.454 44.846 45.100 0.334 0.000 0.983 62 G HN 0.434 nan 8.290 nan 0.000 0.689 63 A N 2.446 125.468 122.820 0.337 0.000 2.572 63 A HA 0.937 5.260 4.320 0.005 0.000 0.295 63 A C -0.311 177.129 177.584 -0.241 0.000 1.072 63 A CA -0.815 51.285 52.037 0.104 0.000 0.691 63 A CB 1.850 20.870 19.000 0.033 0.000 1.291 63 A HN 0.998 nan 8.150 nan 0.000 0.404 64 R N 1.368 121.395 120.500 -0.789 0.000 2.265 64 R HA 0.227 4.570 4.340 0.005 0.000 0.319 64 R C -0.951 175.071 176.300 -0.463 0.000 1.006 64 R CA -0.498 54.993 56.100 -1.014 0.000 0.880 64 R CB 0.770 30.076 30.300 -1.657 0.000 1.077 64 R HN 0.868 nan 8.270 nan 0.000 0.454 65 D N 3.317 123.535 120.400 -0.303 0.000 2.434 65 D HA -0.025 4.618 4.640 0.005 0.000 0.252 65 D C 0.698 176.898 176.300 -0.167 0.000 1.185 65 D CA 0.240 54.138 54.000 -0.169 0.000 0.886 65 D CB 1.370 42.107 40.800 -0.104 0.000 1.148 65 D HN 0.704 nan 8.370 nan 0.000 0.483 66 A N 4.470 127.215 122.820 -0.126 0.000 2.019 66 A HA -0.177 4.146 4.320 0.005 0.000 0.219 66 A C 1.576 179.119 177.584 -0.069 0.000 1.164 66 A CA 1.200 53.178 52.037 -0.098 0.000 0.644 66 A CB 0.100 19.060 19.000 -0.065 0.000 0.805 66 A HN 0.596 nan 8.150 nan 0.000 0.449 67 D N -1.098 119.267 120.400 -0.058 0.000 2.269 67 D HA -0.052 4.591 4.640 0.005 0.000 0.220 67 D C 2.190 178.468 176.300 -0.038 0.000 0.962 67 D CA 1.998 55.974 54.000 -0.039 0.000 0.884 67 D CB -0.540 40.242 40.800 -0.030 0.000 1.023 67 D HN 0.586 nan 8.370 nan 0.000 0.484 68 T N -1.770 112.756 114.554 -0.046 0.000 3.057 68 T HA 0.047 4.400 4.350 0.005 0.000 0.254 68 T C 0.872 175.551 174.700 -0.036 0.000 1.094 68 T CA 0.097 62.176 62.100 -0.035 0.000 1.088 68 T CB 0.354 69.202 68.868 -0.033 0.000 0.934 68 T HN -0.162 nan 8.240 nan 0.000 0.497 69 K N 0.480 120.834 120.400 -0.076 0.000 3.391 69 K HA -0.111 4.212 4.320 0.005 0.000 0.307 69 K C -0.188 176.366 176.600 -0.077 0.000 1.304 69 K CA 0.399 56.624 56.287 -0.103 0.000 0.904 69 K CB -2.668 29.815 32.500 -0.028 0.000 1.293 69 K HN 0.574 nan 8.250 nan 0.000 0.470 70 I N 0.591 121.131 120.570 -0.049 0.000 2.365 70 I HA 0.175 4.348 4.170 0.005 0.000 0.291 70 I C 0.592 176.744 176.117 0.058 0.000 1.004 70 I CA -0.640 60.715 61.300 0.092 0.000 1.311 70 I CB 0.478 38.502 38.000 0.040 0.000 1.401 70 I HN -0.039 nan 8.210 nan 0.000 0.491 71 W N 6.415 127.873 121.300 0.262 0.000 2.315 71 W HA 0.282 4.945 4.660 0.005 0.000 0.316 71 W C 0.611 177.252 176.519 0.204 0.000 1.211 71 W CA -0.227 57.225 57.345 0.179 0.000 1.201 71 W CB 0.568 30.078 29.460 0.083 0.000 1.184 71 W HN 0.513 nan 8.180 nan 0.000 0.544 72 N N 1.516 120.425 118.700 0.349 0.000 2.813 72 N HA 0.783 5.526 4.740 0.005 0.000 0.320 72 N C 0.593 176.239 175.510 0.227 0.000 1.315 72 N CA -0.367 52.824 53.050 0.236 0.000 0.871 72 N CB 0.820 39.387 38.487 0.133 0.000 1.241 72 N HN 0.584 nan 8.380 nan 0.000 0.602 73 G N 0.037 108.920 108.800 0.140 0.000 2.641 73 G HA2 -0.331 3.632 3.960 0.005 0.000 0.254 73 G HA3 -0.331 3.632 3.960 0.005 0.000 0.254 73 G C 0.563 175.498 174.900 0.058 0.000 1.315 73 G CA 0.511 45.664 45.100 0.089 0.000 0.907 73 G HN 0.651 nan 8.290 nan 0.000 0.572 74 M N -0.566 119.037 119.600 0.004 0.000 2.213 74 M HA -0.079 4.404 4.480 0.005 0.000 0.263 74 M C 2.771 179.045 176.300 -0.042 0.000 1.062 74 M CA 1.830 57.109 55.300 -0.035 0.000 1.105 74 M CB -0.481 32.075 32.600 -0.074 0.000 1.385 74 M HN 0.371 nan 8.290 nan 0.000 0.417 75 V N 0.320 120.225 119.914 -0.015 0.000 2.332 75 V HA -0.210 3.913 4.120 0.005 0.000 0.248 75 V C 2.578 178.581 176.094 -0.152 0.000 1.055 75 V CA 2.236 64.453 62.300 -0.137 0.000 1.038 75 V CB -1.634 30.110 31.823 -0.132 0.000 0.651 75 V HN 0.626 nan 8.190 nan 0.000 0.450 76 G N -0.646 108.190 108.800 0.060 0.000 2.418 76 G HA2 -0.216 3.747 3.960 0.005 0.000 0.217 76 G HA3 -0.216 3.747 3.960 0.005 0.000 0.217 76 G C 1.447 176.407 174.900 0.100 0.000 1.158 76 G CA 0.751 45.947 45.100 0.160 0.000 0.771 76 G HN 0.572 nan 8.290 nan 0.000 0.545 77 E N 0.024 120.261 120.200 0.061 0.000 2.153 77 E HA -0.053 4.300 4.350 0.005 0.000 0.194 77 E C 2.531 179.105 176.600 -0.044 0.000 0.988 77 E CA 0.488 56.910 56.400 0.037 0.000 0.811 77 E CB -0.135 29.568 29.700 0.004 0.000 0.746 77 E HN 0.425 nan 8.360 nan 0.000 0.466 78 L N 0.281 121.426 121.223 -0.129 0.000 2.068 78 L HA -0.125 4.218 4.340 0.005 0.000 0.204 78 L C 2.512 179.232 176.870 -0.250 0.000 1.076 78 L CA 0.527 55.255 54.840 -0.187 0.000 0.753 78 L CB -0.404 41.509 42.059 -0.242 0.000 0.910 78 L HN 0.005 nan 8.230 nan 0.000 0.439 79 V N -0.787 118.893 119.914 -0.390 0.000 2.332 79 V HA -0.309 3.814 4.120 0.005 0.000 0.248 79 V C 1.835 177.584 176.094 -0.574 0.000 1.055 79 V CA 1.857 63.807 62.300 -0.583 0.000 1.038 79 V CB -0.684 30.604 31.823 -0.891 0.000 0.651 79 V HN 0.375 nan 8.190 nan 0.000 0.450 80 Y N 0.224 120.504 120.300 -0.034 0.000 2.461 80 Y HA 0.463 5.016 4.550 0.005 0.000 0.277 80 Y C 1.834 177.718 175.900 -0.027 0.000 1.182 80 Y CA 0.002 58.093 58.100 -0.015 0.000 1.276 80 Y CB -0.371 38.094 38.460 0.008 0.000 1.087 80 Y HN 0.311 nan 8.280 nan 0.000 0.519 81 G N 0.227 109.032 108.800 0.007 0.000 2.160 81 G HA2 -0.310 3.653 3.960 0.005 0.000 0.251 81 G HA3 -0.310 3.653 3.960 0.005 0.000 0.251 81 G C 1.250 176.155 174.900 0.007 0.000 1.008 81 G CA 0.442 45.538 45.100 -0.007 0.000 0.724 81 G HN 0.232 nan 8.290 nan 0.000 0.514 82 K N -0.332 120.083 120.400 0.026 0.000 2.418 82 K HA 0.521 4.844 4.320 0.005 0.000 0.195 82 K C 1.147 177.741 176.600 -0.009 0.000 1.035 82 K CA 1.191 57.490 56.287 0.020 0.000 1.003 82 K CB 0.293 32.819 32.500 0.044 0.000 0.793 82 K HN 1.204 nan 8.250 nan 0.000 0.494 83 A N 0.529 123.330 122.820 -0.032 0.000 2.539 83 A HA 0.448 4.771 4.320 0.005 0.000 0.296 83 A C -0.519 177.018 177.584 -0.080 0.000 1.073 83 A CA -0.658 51.348 52.037 -0.052 0.000 0.700 83 A CB 1.193 20.159 19.000 -0.056 0.000 1.296 83 A HN -0.064 nan 8.150 nan 0.000 0.405 84 D N 0.056 120.399 120.400 -0.094 0.000 2.366 84 D HA 0.219 4.862 4.640 0.005 0.000 0.205 84 D C 0.099 176.309 176.300 -0.150 0.000 1.022 84 D CA 1.116 55.039 54.000 -0.127 0.000 0.868 84 D CB 0.821 41.530 40.800 -0.153 0.000 0.953 84 D HN 0.493 nan 8.370 nan 0.000 0.514 85 I N -0.393 120.097 120.570 -0.133 0.000 2.800 85 I HA 0.411 4.584 4.170 0.005 0.000 0.294 85 I C -2.111 173.946 176.117 -0.101 0.000 1.538 85 I CA -0.787 60.435 61.300 -0.129 0.000 1.010 85 I CB 2.058 39.974 38.000 -0.141 0.000 1.381 85 I HN -0.207 nan 8.210 nan 0.000 0.462 86 A N 7.786 130.550 122.820 -0.094 0.000 2.304 86 A HA 0.780 5.103 4.320 0.005 0.000 0.314 86 A C -1.046 176.520 177.584 -0.031 0.000 1.187 86 A CA -0.417 51.577 52.037 -0.071 0.000 0.810 86 A CB 0.646 19.599 19.000 -0.079 0.000 1.183 86 A HN 0.549 nan 8.150 nan 0.000 0.487 87 I N 2.716 123.258 120.570 -0.046 0.000 2.428 87 I HA 0.590 4.763 4.170 0.005 0.000 0.279 87 I C 0.272 176.361 176.117 -0.047 0.000 1.040 87 I CA 0.093 61.362 61.300 -0.052 0.000 1.171 87 I CB 1.037 38.974 38.000 -0.105 0.000 1.312 87 I HN 0.785 nan 8.210 nan 0.000 0.470 88 A N 7.620 130.451 122.820 0.019 0.000 2.536 88 A HA 0.717 5.040 4.320 0.005 0.000 0.293 88 A C -2.794 174.757 177.584 -0.055 0.000 1.119 88 A CA -0.914 51.098 52.037 -0.042 0.000 0.654 88 A CB 1.302 20.238 19.000 -0.107 0.000 1.291 88 A HN 0.326 nan 8.150 nan 0.000 0.439 89 P HA 0.290 nan 4.420 nan 0.000 0.230 89 P C -0.886 175.922 177.300 -0.819 0.000 1.791 89 P CA 0.184 62.516 63.100 -1.281 0.000 1.020 89 P CB -0.359 30.209 31.700 -1.885 0.000 1.977 90 L N 2.285 123.364 121.223 -0.240 0.000 2.257 90 L HA 0.335 4.678 4.340 0.005 0.000 0.290 90 L C 0.101 177.066 176.870 0.158 0.000 1.044 90 L CA 0.076 54.980 54.840 0.107 0.000 0.810 90 L CB 0.901 43.120 42.059 0.267 0.000 1.193 90 L HN -0.030 nan 8.230 nan 0.000 0.425 91 T N 6.331 120.960 114.554 0.125 0.000 2.870 91 T HA 0.322 4.675 4.350 0.005 0.000 0.300 91 T C 0.522 175.050 174.700 -0.287 0.000 0.989 91 T CA 0.040 62.149 62.100 0.015 0.000 1.139 91 T CB 0.029 68.883 68.868 -0.022 0.000 0.920 91 T HN 0.402 nan 8.240 nan 0.000 0.537 92 I N 4.496 124.720 120.570 -0.577 0.000 2.436 92 I HA 0.214 4.387 4.170 0.005 0.000 0.289 92 I C 1.110 176.911 176.117 -0.528 0.000 1.083 92 I CA -0.062 60.580 61.300 -1.097 0.000 1.372 92 I CB 0.068 37.562 38.000 -0.844 0.000 1.408 92 I HN 0.712 nan 8.210 nan 0.000 0.516 93 T N 2.752 117.081 114.554 -0.376 0.000 2.906 93 T HA 0.330 4.683 4.350 0.005 0.000 0.295 93 T C 0.469 175.156 174.700 -0.020 0.000 1.075 93 T CA -0.890 61.138 62.100 -0.120 0.000 1.005 93 T CB 1.865 70.723 68.868 -0.018 0.000 1.136 93 T HN 0.351 nan 8.240 nan 0.000 0.498 94 L N 2.596 123.820 121.223 0.002 0.000 2.017 94 L HA -0.016 4.328 4.340 0.005 0.000 0.208 94 L C 2.700 179.623 176.870 0.089 0.000 1.073 94 L CA 2.600 57.460 54.840 0.034 0.000 0.745 94 L CB -0.969 41.100 42.059 0.016 0.000 0.894 94 L HN 0.794 nan 8.230 nan 0.000 0.432 95 V N -2.470 117.521 119.914 0.128 0.000 2.490 95 V HA -0.224 3.899 4.120 0.005 0.000 0.250 95 V C 2.557 178.804 176.094 0.254 0.000 1.061 95 V CA 1.889 64.326 62.300 0.229 0.000 1.064 95 V CB -1.060 30.941 31.823 0.297 0.000 0.670 95 V HN 0.469 nan 8.190 nan 0.000 0.461 96 R N 0.304 120.920 120.500 0.194 0.000 2.075 96 R HA -0.049 4.294 4.340 0.005 0.000 0.226 96 R C 2.397 178.736 176.300 0.065 0.000 1.114 96 R CA 1.405 57.531 56.100 0.043 0.000 0.972 96 R CB -0.347 30.118 30.300 0.275 0.000 0.869 96 R HN 0.572 nan 8.270 nan 0.000 0.437 97 E N 1.308 121.639 120.200 0.219 0.000 2.265 97 E HA -0.182 4.171 4.350 0.005 0.000 0.196 97 E C 1.204 177.830 176.600 0.043 0.000 0.996 97 E CA 1.225 57.736 56.400 0.185 0.000 0.832 97 E CB 0.116 29.915 29.700 0.165 0.000 0.756 97 E HN 0.324 nan 8.360 nan 0.000 0.491 98 E N -0.940 119.279 120.200 0.032 0.000 2.274 98 E HA -0.096 4.258 4.350 0.005 0.000 0.194 98 E C 1.683 178.257 176.600 -0.043 0.000 0.996 98 E CA 1.193 57.603 56.400 0.018 0.000 0.840 98 E CB 0.363 30.107 29.700 0.072 0.000 0.772 98 E HN 0.372 nan 8.360 nan 0.000 0.491 99 V N -1.749 118.075 119.914 -0.150 0.000 3.612 99 V HA 0.281 4.404 4.120 0.005 0.000 0.268 99 V C 0.696 176.592 176.094 -0.331 0.000 1.365 99 V CA -0.334 61.808 62.300 -0.264 0.000 1.044 99 V CB -0.229 31.317 31.823 -0.462 0.000 0.820 99 V HN 0.112 nan 8.190 nan 0.000 0.444 100 I N -2.883 117.483 120.570 -0.340 0.000 3.174 100 I HA 0.755 4.928 4.170 0.005 0.000 0.313 100 I C -1.554 174.366 176.117 -0.329 0.000 1.155 100 I CA -0.826 60.245 61.300 -0.383 0.000 0.977 100 I CB 2.175 39.848 38.000 -0.545 0.000 1.248 100 I HN -0.200 nan 8.210 nan 0.000 0.453 101 D N 1.514 121.713 120.400 -0.336 0.000 2.181 101 D HA 0.588 5.231 4.640 0.005 0.000 0.248 101 D C -1.384 174.716 176.300 -0.334 0.000 1.020 101 D CA 0.222 54.093 54.000 -0.214 0.000 0.891 101 D CB 2.037 42.765 40.800 -0.121 0.000 1.187 101 D HN 0.300 nan 8.370 nan 0.000 0.443 102 F N 0.337 120.270 119.950 -0.030 0.000 2.551 102 F HA 0.247 4.777 4.527 0.005 0.000 0.316 102 F C 0.964 176.774 175.800 0.016 0.000 1.089 102 F CA -0.807 57.191 58.000 -0.003 0.000 0.915 102 F CB 1.631 40.627 39.000 -0.007 0.000 1.186 102 F HN 0.138 nan 8.300 nan 0.000 0.456 103 S N 2.252 118.112 115.700 0.266 0.000 2.634 103 S HA 0.435 4.908 4.470 0.005 0.000 0.261 103 S C -0.023 174.678 174.600 0.168 0.000 1.271 103 S CA -1.000 57.309 58.200 0.180 0.000 0.985 103 S CB 0.683 63.995 63.200 0.186 0.000 0.968 103 S HN 0.397 nan 8.310 nan 0.000 0.568 104 K N 1.141 121.610 120.400 0.114 0.000 2.336 104 K HA 0.285 4.609 4.320 0.005 0.000 0.262 104 K C -2.535 174.116 176.600 0.086 0.000 0.992 104 K CA -1.723 54.606 56.287 0.070 0.000 0.927 104 K CB -0.647 31.883 32.500 0.050 0.000 0.956 104 K HN 0.455 nan 8.250 nan 0.000 0.495 105 P HA -0.047 nan 4.420 nan 0.000 0.265 105 P C 0.104 177.441 177.300 0.061 0.000 1.193 105 P CA 0.277 63.346 63.100 -0.052 0.000 0.765 105 P CB 0.077 31.695 31.700 -0.136 0.000 0.823 106 F N 1.403 121.414 119.950 0.101 0.000 2.721 106 F HA 0.528 5.058 4.527 0.004 0.000 0.301 106 F C 0.336 176.226 175.800 0.151 0.000 1.096 106 F CA -0.212 57.874 58.000 0.143 0.000 1.308 106 F CB 0.171 39.296 39.000 0.208 0.000 1.086 106 F HN 0.111 nan 8.300 nan 0.000 0.587 107 M N 0.537 120.013 119.600 -0.205 0.000 2.414 107 M HA 0.478 4.961 4.480 0.005 0.000 0.287 107 M C -1.550 174.521 176.300 -0.381 0.000 1.181 107 M CA -0.304 54.878 55.300 -0.195 0.000 0.933 107 M CB 2.162 34.686 32.600 -0.127 0.000 1.732 107 M HN -0.096 nan 8.290 nan 0.000 0.486 108 S N 5.003 120.522 115.700 -0.302 0.000 2.549 108 S HA 0.917 5.390 4.470 0.005 0.000 0.297 108 S C -1.073 173.302 174.600 -0.374 0.000 1.115 108 S CA -0.789 57.217 58.200 -0.324 0.000 1.059 108 S CB 1.533 64.611 63.200 -0.204 0.000 1.046 108 S HN 0.591 nan 8.310 nan 0.000 0.506 109 L N -0.681 120.300 121.223 -0.402 0.000 3.041 109 L HA 1.006 5.349 4.340 0.005 0.000 0.278 109 L C -0.552 176.130 176.870 -0.313 0.000 1.051 109 L CA -0.760 53.863 54.840 -0.362 0.000 0.957 109 L CB 0.895 42.664 42.059 -0.483 0.000 1.538 109 L HN 0.799 nan 8.230 nan 0.000 0.393 110 G N -0.128 108.514 108.800 -0.264 0.000 2.698 110 G HA2 0.611 4.574 3.960 0.005 0.000 0.293 110 G HA3 0.611 4.574 3.960 0.005 0.000 0.293 110 G C -1.224 173.515 174.900 -0.268 0.000 1.437 110 G CA -0.811 44.123 45.100 -0.276 0.000 0.852 110 G HN 0.660 nan 8.290 nan 0.000 0.499 111 I N 1.424 121.768 120.570 -0.378 0.000 2.692 111 I HA 0.331 4.504 4.170 0.005 0.000 0.284 111 I C 0.960 176.942 176.117 -0.226 0.000 1.159 111 I CA 0.474 61.563 61.300 -0.351 0.000 1.423 111 I CB 1.137 38.775 38.000 -0.603 0.000 1.380 111 I HN 0.643 nan 8.210 nan 0.000 0.580 112 S N 5.913 121.532 115.700 -0.135 0.000 2.705 112 S HA 0.707 5.180 4.470 0.005 0.000 0.280 112 S C -0.827 173.748 174.600 -0.041 0.000 1.174 112 S CA -0.982 57.178 58.200 -0.068 0.000 0.823 112 S CB 1.699 64.879 63.200 -0.033 0.000 1.162 112 S HN 0.397 nan 8.310 nan 0.000 0.487 113 I N 1.400 121.961 120.570 -0.014 0.000 2.404 113 I HA 0.442 4.615 4.170 0.005 0.000 0.293 113 I C -0.457 175.675 176.117 0.025 0.000 0.992 113 I CA -0.572 60.722 61.300 -0.010 0.000 1.149 113 I CB 1.845 39.831 38.000 -0.022 0.000 1.315 113 I HN 0.654 nan 8.210 nan 0.000 0.446 114 M N 8.337 127.971 119.600 0.055 0.000 2.227 114 M HA 0.642 5.126 4.480 0.005 0.000 0.335 114 M C -1.248 175.107 176.300 0.092 0.000 1.053 114 M CA -0.514 54.849 55.300 0.105 0.000 0.973 114 M CB 1.514 34.231 32.600 0.195 0.000 1.623 114 M HN 0.633 nan 8.290 nan 0.000 0.434 115 I N 0.773 121.387 120.570 0.073 0.000 3.002 115 I HA 0.597 4.771 4.170 0.005 0.000 0.310 115 I C -1.108 175.051 176.117 0.070 0.000 1.087 115 I CA -1.143 60.194 61.300 0.062 0.000 1.017 115 I CB 1.995 40.014 38.000 0.033 0.000 1.226 115 I HN 0.691 nan 8.210 nan 0.000 0.443 116 K N 2.719 123.161 120.400 0.069 0.000 2.249 116 K HA 0.281 4.604 4.320 0.005 0.000 0.280 116 K C -0.395 176.232 176.600 0.046 0.000 1.033 116 K CA -0.473 55.851 56.287 0.062 0.000 0.946 116 K CB 0.811 33.350 32.500 0.065 0.000 1.005 116 K HN 0.577 nan 8.250 nan 0.000 0.469 117 K N 1.701 122.125 120.400 0.040 0.000 2.511 117 K HA -0.075 4.248 4.320 0.005 0.000 0.280 117 K C 0.794 177.410 176.600 0.027 0.000 1.008 117 K CA 1.295 57.600 56.287 0.031 0.000 1.050 117 K CB 0.246 32.762 32.500 0.028 0.000 0.889 117 K HN 0.974 nan 8.250 nan 0.000 0.484 118 G N 2.132 110.946 108.800 0.022 0.000 2.213 118 G HA2 -0.246 3.717 3.960 0.005 0.000 0.236 118 G HA3 -0.246 3.717 3.960 0.005 0.000 0.236 118 G C 0.220 175.130 174.900 0.018 0.000 0.991 118 G CA -0.013 45.098 45.100 0.019 0.000 0.629 118 G HN 0.584 nan 8.290 nan 0.000 0.517 119 T N 3.273 117.840 114.554 0.021 0.000 2.853 119 T HA 0.426 4.779 4.350 0.005 0.000 0.298 119 T C -1.885 172.820 174.700 0.008 0.000 0.978 119 T CA 0.099 62.209 62.100 0.018 0.000 1.152 119 T CB 1.341 70.223 68.868 0.022 0.000 0.914 119 T HN 0.083 nan 8.240 nan 0.000 0.539 120 P HA 0.262 nan 4.420 nan 0.000 0.232 120 P C -0.801 176.491 177.300 -0.013 0.000 1.738 120 P CA 0.071 63.169 63.100 -0.003 0.000 0.948 120 P CB -0.245 31.454 31.700 -0.002 0.000 1.943 121 I N 1.048 121.609 120.570 -0.015 0.000 2.569 121 I HA 0.206 4.379 4.170 0.005 0.000 0.290 121 I C 0.850 176.953 176.117 -0.023 0.000 1.088 121 I CA -0.455 60.827 61.300 -0.031 0.000 1.047 121 I CB 2.496 40.468 38.000 -0.047 0.000 1.237 121 I HN 0.080 nan 8.210 nan 0.000 0.421 122 E N 2.780 122.965 120.200 -0.025 0.000 2.606 122 E HA 0.151 4.504 4.350 0.005 0.000 0.224 122 E C -0.078 176.514 176.600 -0.012 0.000 0.930 122 E CA 0.074 56.465 56.400 -0.014 0.000 1.125 122 E CB 1.257 30.951 29.700 -0.009 0.000 1.123 122 E HN 0.708 nan 8.360 nan 0.000 0.522 123 S N -1.250 114.436 115.700 -0.023 0.000 2.636 123 S HA 0.553 5.026 4.470 0.005 0.000 0.268 123 S C 0.651 175.239 174.600 -0.020 0.000 1.159 123 S CA -0.323 57.873 58.200 -0.006 0.000 0.815 123 S CB 1.148 64.350 63.200 0.004 0.000 1.130 123 S HN -0.033 nan 8.310 nan 0.000 0.471 124 A N 0.646 123.491 122.820 0.043 0.000 1.933 124 A HA -0.051 4.272 4.320 0.005 0.000 0.218 124 A C 1.944 179.534 177.584 0.010 0.000 1.175 124 A CA 2.006 54.088 52.037 0.075 0.000 0.628 124 A CB -1.227 17.987 19.000 0.355 0.000 0.814 124 A HN 0.966 nan 8.150 nan 0.000 0.444 125 E N -0.158 120.047 120.200 0.008 0.000 2.077 125 E HA -0.254 4.099 4.350 0.005 0.000 0.193 125 E C 1.314 177.885 176.600 -0.049 0.000 0.989 125 E CA 1.438 57.823 56.400 -0.025 0.000 0.800 125 E CB -0.147 29.535 29.700 -0.031 0.000 0.746 125 E HN 0.530 nan 8.360 nan 0.000 0.452 126 D N 0.540 120.906 120.400 -0.056 0.000 2.104 126 D HA -0.183 4.460 4.640 0.005 0.000 0.194 126 D C 2.089 178.322 176.300 -0.111 0.000 0.994 126 D CA 0.924 54.883 54.000 -0.068 0.000 0.830 126 D CB -0.284 40.481 40.800 -0.059 0.000 0.959 126 D HN 0.261 nan 8.370 nan 0.000 0.452 127 L N 0.863 121.969 121.223 -0.196 0.000 2.046 127 L HA -0.172 4.171 4.340 0.005 0.000 0.208 127 L C 2.412 179.118 176.870 -0.273 0.000 1.077 127 L CA 1.450 56.064 54.840 -0.378 0.000 0.747 127 L CB -0.530 41.040 42.059 -0.814 0.000 0.896 127 L HN 0.087 nan 8.230 nan 0.000 0.432 128 S N -0.941 114.662 115.700 -0.161 0.000 2.507 128 S HA -0.111 4.362 4.470 0.005 0.000 0.235 128 S C 1.592 176.188 174.600 -0.007 0.000 0.988 128 S CA 0.608 58.801 58.200 -0.013 0.000 0.944 128 S CB -0.179 63.044 63.200 0.039 0.000 0.762 128 S HN 0.425 nan 8.310 nan 0.000 0.526 129 K N 0.403 120.782 120.400 -0.035 0.000 2.358 129 K HA 0.175 4.498 4.320 0.005 0.000 0.200 129 K C 0.209 176.790 176.600 -0.031 0.000 1.030 129 K CA -0.010 56.262 56.287 -0.025 0.000 1.097 129 K CB 0.389 32.874 32.500 -0.025 0.000 0.862 129 K HN 0.648 nan 8.250 nan 0.000 0.534 130 Q N -1.034 118.739 119.800 -0.045 0.000 2.528 130 Q HA 0.295 4.638 4.340 0.005 0.000 0.289 130 Q C 0.402 176.357 176.000 -0.074 0.000 1.091 130 Q CA -0.801 54.975 55.803 -0.045 0.000 0.797 130 Q CB 1.201 29.916 28.738 -0.038 0.000 1.466 130 Q HN -0.031 nan 8.270 nan 0.000 0.436 131 T N -4.640 109.874 114.554 -0.067 0.000 2.986 131 T HA 0.209 4.562 4.350 0.005 0.000 0.264 131 T C 0.846 175.516 174.700 -0.050 0.000 0.964 131 T CA -0.055 61.986 62.100 -0.099 0.000 0.895 131 T CB 0.064 68.897 68.868 -0.059 0.000 1.163 131 T HN 0.425 nan 8.240 nan 0.000 0.517 132 E N 1.590 121.777 120.200 -0.021 0.000 2.110 132 E HA 0.097 4.450 4.350 0.005 0.000 0.193 132 E C 0.464 177.077 176.600 0.022 0.000 0.988 132 E CA 0.680 57.082 56.400 0.004 0.000 0.804 132 E CB -0.069 29.635 29.700 0.006 0.000 0.745 132 E HN 0.644 nan 8.360 nan 0.000 0.458 133 I N 1.361 121.944 120.570 0.021 0.000 2.304 133 I HA 0.177 4.350 4.170 0.005 0.000 0.291 133 I C 0.267 176.442 176.117 0.097 0.000 1.018 133 I CA -0.589 60.747 61.300 0.060 0.000 1.260 133 I CB 1.391 39.417 38.000 0.043 0.000 1.390 133 I HN -0.136 nan 8.210 nan 0.000 0.475 134 A N 7.177 130.076 122.820 0.133 0.000 2.304 134 A HA 0.716 5.039 4.320 0.005 0.000 0.271 134 A C -0.921 176.730 177.584 0.112 0.000 1.091 134 A CA -0.082 52.047 52.037 0.154 0.000 0.812 134 A CB 0.462 19.623 19.000 0.269 0.000 1.056 134 A HN 0.706 nan 8.150 nan 0.000 0.489 135 Y N -1.813 118.499 120.300 0.019 0.000 2.519 135 Y HA 0.732 5.285 4.550 0.005 0.000 0.336 135 Y C -0.014 175.825 175.900 -0.101 0.000 1.089 135 Y CA -0.537 57.387 58.100 -0.292 0.000 1.025 135 Y CB 0.719 39.048 38.460 -0.219 0.000 1.318 135 Y HN 1.041 nan 8.280 nan 0.000 0.452 136 G N 0.213 109.004 108.800 -0.014 0.000 2.870 136 G HA2 0.694 4.657 3.960 0.005 0.000 0.299 136 G HA3 0.694 4.657 3.960 0.005 0.000 0.299 136 G C -1.166 173.886 174.900 0.252 0.000 1.324 136 G CA -0.428 44.702 45.100 0.050 0.000 0.808 136 G HN 1.191 nan 8.290 nan 0.000 0.535 137 T N -2.808 111.990 114.554 0.407 0.000 2.716 137 T HA 0.667 5.020 4.350 0.005 0.000 0.286 137 T C -0.945 174.134 174.700 0.631 0.000 1.052 137 T CA -0.616 61.737 62.100 0.422 0.000 1.024 137 T CB 1.439 70.559 68.868 0.420 0.000 1.349 137 T HN 0.954 nan 8.240 nan 0.000 0.525 138 L N 1.327 122.822 121.223 0.454 0.000 2.395 138 L HA 0.497 4.840 4.340 0.005 0.000 0.269 138 L C -0.378 176.677 176.870 0.308 0.000 1.133 138 L CA -0.013 55.077 54.840 0.416 0.000 0.812 138 L CB 0.326 42.577 42.059 0.321 0.000 1.125 138 L HN 0.631 nan 8.230 nan 0.000 0.452 139 D N 2.235 122.787 120.400 0.254 0.000 2.304 139 D HA 0.199 4.842 4.640 0.005 0.000 0.247 139 D C 0.352 176.733 176.300 0.135 0.000 1.089 139 D CA 0.426 54.507 54.000 0.135 0.000 0.910 139 D CB 1.325 42.191 40.800 0.111 0.000 1.199 139 D HN 0.720 nan 8.370 nan 0.000 0.426 140 S N -0.387 115.363 115.700 0.083 0.000 3.587 140 S HA -0.113 4.361 4.470 0.005 0.000 0.337 140 S C 0.419 175.117 174.600 0.162 0.000 1.119 140 S CA 0.711 58.978 58.200 0.112 0.000 0.976 140 S CB -1.272 62.007 63.200 0.131 0.000 0.922 140 S HN 0.765 nan 8.310 nan 0.000 0.503 141 G N 0.525 109.396 108.800 0.119 0.000 2.816 141 G HA2 0.643 4.606 3.960 0.005 0.000 0.288 141 G HA3 0.643 4.606 3.960 0.005 0.000 0.288 141 G C 0.625 175.550 174.900 0.041 0.000 1.334 141 G CA 0.037 45.180 45.100 0.072 0.000 0.978 141 G HN 0.647 nan 8.290 nan 0.000 0.493 142 S N -1.145 114.549 115.700 -0.009 0.000 2.423 142 S HA -0.105 4.368 4.470 0.005 0.000 0.231 142 S C 2.006 176.607 174.600 0.000 0.000 1.014 142 S CA 1.998 60.195 58.200 -0.005 0.000 0.965 142 S CB -0.429 62.747 63.200 -0.040 0.000 0.785 142 S HN 0.451 nan 8.310 nan 0.000 0.495 143 T N 2.114 116.665 114.554 -0.004 0.000 2.777 143 T HA -0.007 4.346 4.350 0.005 0.000 0.266 143 T C 1.735 176.570 174.700 0.226 0.000 1.040 143 T CA 1.510 63.639 62.100 0.049 0.000 1.141 143 T CB -0.262 68.631 68.868 0.042 0.000 0.868 143 T HN 0.536 nan 8.240 nan 0.000 0.444 144 K N 0.766 121.285 120.400 0.198 0.000 2.057 144 K HA -0.132 4.191 4.320 0.005 0.000 0.207 144 K C 2.284 178.888 176.600 0.005 0.000 1.049 144 K CA 1.141 57.560 56.287 0.220 0.000 0.931 144 K CB 0.054 32.627 32.500 0.121 0.000 0.714 144 K HN 0.106 nan 8.250 nan 0.000 0.440 145 E N 0.234 120.411 120.200 -0.039 0.000 2.110 145 E HA -0.206 4.147 4.350 0.005 0.000 0.193 145 E C 1.740 178.228 176.600 -0.186 0.000 0.988 145 E CA 0.927 57.243 56.400 -0.139 0.000 0.804 145 E CB -0.384 29.281 29.700 -0.059 0.000 0.745 145 E HN 0.342 nan 8.360 nan 0.000 0.458 146 F N 0.673 120.471 119.950 -0.254 0.000 2.091 146 F HA -0.261 4.270 4.527 0.006 0.000 0.299 146 F C 2.025 177.549 175.800 -0.460 0.000 1.103 146 F CA 1.498 59.268 58.000 -0.385 0.000 1.228 146 F CB -0.362 38.322 39.000 -0.527 0.000 0.984 146 F HN -0.079 nan 8.300 nan 0.000 0.477 147 F N 0.289 120.128 119.950 -0.185 0.000 2.259 147 F HA -0.006 4.524 4.527 0.005 0.000 0.298 147 F C 2.659 178.004 175.800 -0.758 0.000 1.088 147 F CA 1.416 59.275 58.000 -0.236 0.000 1.358 147 F CB -0.836 38.287 39.000 0.205 0.000 1.040 147 F HN -0.115 nan 8.300 nan 0.000 0.505 148 R N 0.395 120.237 120.500 -1.097 0.000 2.096 148 R HA -0.118 4.225 4.340 0.005 0.000 0.235 148 R C 1.689 177.532 176.300 -0.763 0.000 1.127 148 R CA 1.206 56.307 56.100 -1.665 0.000 0.968 148 R CB 0.054 29.689 30.300 -1.108 0.000 0.861 148 R HN 0.059 nan 8.270 nan 0.000 0.440 149 R N -0.098 120.093 120.500 -0.516 0.000 2.312 149 R HA 0.147 4.490 4.340 0.005 0.000 0.205 149 R C 0.564 176.678 176.300 -0.310 0.000 0.904 149 R CA 0.039 55.939 56.100 -0.334 0.000 1.052 149 R CB 0.003 30.142 30.300 -0.269 0.000 1.014 149 R HN -0.011 nan 8.270 nan 0.000 0.503 150 S N 1.177 116.636 115.700 -0.402 0.000 2.533 150 S HA 0.075 4.548 4.470 0.005 0.000 0.282 150 S C 0.758 175.306 174.600 -0.087 0.000 1.304 150 S CA -0.069 57.938 58.200 -0.321 0.000 1.063 150 S CB 0.710 63.670 63.200 -0.400 0.000 0.881 150 S HN -0.029 nan 8.310 nan 0.000 0.493 151 K N 3.500 123.863 120.400 -0.062 0.000 2.352 151 K HA 0.319 4.642 4.320 0.005 0.000 0.194 151 K C -0.148 176.456 176.600 0.006 0.000 1.038 151 K CA 0.078 56.358 56.287 -0.012 0.000 1.023 151 K CB -0.048 32.438 32.500 -0.025 0.000 0.840 151 K HN 0.523 nan 8.250 nan 0.000 0.519 152 I N 1.467 122.044 120.570 0.012 0.000 2.668 152 I HA -0.092 4.081 4.170 0.005 0.000 0.285 152 I C 1.482 177.562 176.117 -0.062 0.000 1.168 152 I CA 0.063 61.331 61.300 -0.053 0.000 1.424 152 I CB 0.555 38.480 38.000 -0.124 0.000 1.377 152 I HN 0.148 nan 8.210 nan 0.000 0.560 153 A N 6.276 129.052 122.820 -0.074 0.000 1.881 153 A HA -0.219 4.104 4.320 0.005 0.000 0.219 153 A C 2.245 179.816 177.584 -0.021 0.000 1.215 153 A CA 2.606 54.623 52.037 -0.033 0.000 0.648 153 A CB -1.063 17.910 19.000 -0.045 0.000 0.832 153 A HN 0.592 nan 8.150 nan 0.000 0.455 154 V N -1.033 118.794 119.914 -0.145 0.000 2.287 154 V HA -0.272 3.852 4.120 0.005 0.000 0.248 154 V C 2.399 178.582 176.094 0.150 0.000 1.053 154 V CA 2.325 64.569 62.300 -0.092 0.000 1.027 154 V CB -1.064 30.599 31.823 -0.267 0.000 0.646 154 V HN 0.556 nan 8.190 nan 0.000 0.447 155 F N 0.369 120.461 119.950 0.237 0.000 2.163 155 F HA -0.078 4.452 4.527 0.005 0.000 0.297 155 F C 2.420 178.462 175.800 0.405 0.000 1.094 155 F CA 1.066 59.312 58.000 0.411 0.000 1.290 155 F CB -1.148 38.010 39.000 0.262 0.000 1.017 155 F HN 0.262 nan 8.300 nan 0.000 0.483 156 D N 0.929 121.571 120.400 0.404 0.000 2.117 156 D HA -0.225 4.418 4.640 0.005 0.000 0.197 156 D C 2.166 178.675 176.300 0.349 0.000 0.987 156 D CA 1.295 55.498 54.000 0.339 0.000 0.829 156 D CB -0.074 40.841 40.800 0.193 0.000 0.961 156 D HN 0.304 nan 8.370 nan 0.000 0.460 157 K N -0.298 120.265 120.400 0.272 0.000 2.057 157 K HA -0.125 4.198 4.320 0.005 0.000 0.207 157 K C 2.523 179.306 176.600 0.305 0.000 1.049 157 K CA 1.026 57.451 56.287 0.229 0.000 0.931 157 K CB -0.037 32.558 32.500 0.158 0.000 0.714 157 K HN 0.141 nan 8.250 nan 0.000 0.440 158 M N -0.327 119.511 119.600 0.398 0.000 2.117 158 M HA -0.207 4.276 4.480 0.005 0.000 0.262 158 M C 2.111 178.668 176.300 0.428 0.000 1.065 158 M CA 1.678 57.265 55.300 0.479 0.000 1.114 158 M CB -0.510 32.368 32.600 0.463 0.000 1.361 158 M HN 0.429 nan 8.290 nan 0.000 0.408 159 W N 1.251 122.714 121.300 0.272 0.000 2.358 159 W HA -0.207 4.456 4.660 0.005 0.000 0.303 159 W C 1.722 178.330 176.519 0.148 0.000 1.208 159 W CA 1.832 59.307 57.345 0.217 0.000 1.274 159 W CB -0.374 29.250 29.460 0.274 0.000 1.138 159 W HN 0.174 nan 8.180 nan 0.000 0.515 160 T N 0.425 115.020 114.554 0.068 0.000 2.759 160 T HA -0.325 4.028 4.350 0.005 0.000 0.269 160 T C 1.299 175.913 174.700 -0.143 0.000 1.042 160 T CA 2.094 64.141 62.100 -0.089 0.000 1.140 160 T CB -0.888 68.019 68.868 0.065 0.000 0.864 160 T HN 0.403 nan 8.240 nan 0.000 0.455 161 Y N 1.596 121.822 120.300 -0.123 0.000 2.133 161 Y HA -0.023 4.530 4.550 0.005 0.000 0.287 161 Y C 2.289 178.005 175.900 -0.308 0.000 1.134 161 Y CA 1.175 59.166 58.100 -0.181 0.000 1.133 161 Y CB -0.533 37.841 38.460 -0.144 0.000 0.987 161 Y HN 0.086 nan 8.280 nan 0.000 0.502 162 M N 0.873 120.010 119.600 -0.773 0.000 2.108 162 M HA -0.216 4.267 4.480 0.005 0.000 0.261 162 M C 2.227 178.115 176.300 -0.688 0.000 1.066 162 M CA 2.345 57.098 55.300 -0.912 0.000 1.107 162 M CB -0.503 31.837 32.600 -0.433 0.000 1.356 162 M HN 0.368 nan 8.290 nan 0.000 0.406 163 R N -0.650 119.431 120.500 -0.698 0.000 2.285 163 R HA 0.016 4.359 4.340 0.005 0.000 0.213 163 R C 1.035 177.128 176.300 -0.345 0.000 1.068 163 R CA 1.401 57.152 56.100 -0.581 0.000 1.004 163 R CB -0.265 29.359 30.300 -1.126 0.000 0.873 163 R HN 0.138 nan 8.270 nan 0.000 0.467 164 S N -0.285 115.180 115.700 -0.393 0.000 2.604 164 S HA 0.333 4.806 4.470 0.005 0.000 0.235 164 S C 0.414 174.842 174.600 -0.286 0.000 1.043 164 S CA -0.105 57.934 58.200 -0.268 0.000 0.997 164 S CB 1.067 64.143 63.200 -0.206 0.000 0.956 164 S HN 0.500 nan 8.310 nan 0.000 0.535 165 A N 2.083 124.612 122.820 -0.486 0.000 2.520 165 A HA 0.386 4.709 4.320 0.005 0.000 0.235 165 A C 0.174 177.603 177.584 -0.259 0.000 1.065 165 A CA 0.454 52.217 52.037 -0.458 0.000 0.764 165 A CB 0.218 18.683 19.000 -0.891 0.000 1.002 165 A HN 0.390 nan 8.150 nan 0.000 0.502 166 E N 1.277 121.386 120.200 -0.152 0.000 2.321 166 E HA 0.398 4.751 4.350 0.005 0.000 0.278 166 E C -2.466 174.100 176.600 -0.057 0.000 0.902 166 E CA -1.472 54.872 56.400 -0.094 0.000 0.758 166 E CB 1.447 31.106 29.700 -0.067 0.000 1.213 166 E HN 0.776 nan 8.360 nan 0.000 0.426 167 P HA 0.017 nan 4.420 nan 0.000 0.270 167 P C -0.039 177.207 177.300 -0.090 0.000 1.223 167 P CA -0.337 62.728 63.100 -0.059 0.000 0.785 167 P CB 0.808 32.477 31.700 -0.051 0.000 0.923 168 S N 0.094 115.749 115.700 -0.075 0.000 2.599 168 S HA -0.041 4.432 4.470 0.005 0.000 0.303 168 S C 1.191 175.701 174.600 -0.150 0.000 1.267 168 S CA -0.098 58.050 58.200 -0.087 0.000 1.055 168 S CB -0.162 63.059 63.200 0.034 0.000 0.790 168 S HN 0.370 nan 8.310 nan 0.000 0.500 169 V N 3.477 123.186 119.914 -0.341 0.000 3.647 169 V HA 0.420 4.543 4.120 0.005 0.000 0.279 169 V C 0.237 176.195 176.094 -0.227 0.000 1.314 169 V CA -0.152 61.992 62.300 -0.261 0.000 1.125 169 V CB -1.092 30.505 31.823 -0.377 0.000 0.907 169 V HN 0.608 nan 8.190 nan 0.000 0.434 170 F N 1.709 121.722 119.950 0.104 0.000 2.371 170 F HA 0.700 5.230 4.527 0.005 0.000 0.329 170 F C 0.313 176.185 175.800 0.121 0.000 1.107 170 F CA -0.782 57.312 58.000 0.156 0.000 1.137 170 F CB 1.527 40.600 39.000 0.122 0.000 1.214 170 F HN 0.039 nan 8.300 nan 0.000 0.536 171 V N 0.241 120.375 119.914 0.366 0.000 2.914 171 V HA 0.575 4.698 4.120 0.005 0.000 0.314 171 V C 0.551 176.768 176.094 0.205 0.000 1.084 171 V CA -1.116 61.305 62.300 0.202 0.000 0.963 171 V CB 2.069 33.954 31.823 0.103 0.000 1.025 171 V HN 0.782 nan 8.190 nan 0.000 0.432 172 R N 0.763 121.342 120.500 0.132 0.000 2.115 172 R HA 0.141 4.484 4.340 0.005 0.000 0.226 172 R C 0.714 177.098 176.300 0.141 0.000 1.100 172 R CA 1.521 57.695 56.100 0.123 0.000 0.980 172 R CB 0.088 30.435 30.300 0.078 0.000 0.875 172 R HN 1.007 nan 8.270 nan 0.000 0.445 173 T N -5.208 109.425 114.554 0.131 0.000 2.864 173 T HA 0.211 4.564 4.350 0.005 0.000 0.299 173 T C 0.767 175.564 174.700 0.163 0.000 1.166 173 T CA -0.861 61.330 62.100 0.152 0.000 1.007 173 T CB 2.008 70.934 68.868 0.098 0.000 1.219 173 T HN -0.202 nan 8.240 nan 0.000 0.506 174 T N 1.277 115.965 114.554 0.223 0.000 2.746 174 T HA -0.049 4.304 4.350 0.005 0.000 0.267 174 T C 2.408 177.169 174.700 0.101 0.000 1.039 174 T CA 1.724 63.978 62.100 0.256 0.000 1.142 174 T CB -0.847 68.206 68.868 0.308 0.000 0.866 174 T HN 0.860 nan 8.240 nan 0.000 0.444 175 A N 1.436 124.311 122.820 0.091 0.000 1.917 175 A HA -0.219 4.104 4.320 0.005 0.000 0.219 175 A C 2.221 179.794 177.584 -0.018 0.000 1.182 175 A CA 2.116 54.181 52.037 0.047 0.000 0.633 175 A CB -0.687 18.343 19.000 0.051 0.000 0.819 175 A HN 0.639 nan 8.150 nan 0.000 0.448 176 E N -0.691 119.490 120.200 -0.032 0.000 2.077 176 E HA -0.116 4.237 4.350 0.005 0.000 0.193 176 E C 2.073 178.557 176.600 -0.193 0.000 0.989 176 E CA 1.022 57.374 56.400 -0.079 0.000 0.800 176 E CB -0.415 29.259 29.700 -0.043 0.000 0.746 176 E HN 0.528 nan 8.360 nan 0.000 0.452 177 G N 0.456 109.047 108.800 -0.349 0.000 2.402 177 G HA2 -0.209 3.754 3.960 0.005 0.000 0.216 177 G HA3 -0.209 3.754 3.960 0.005 0.000 0.216 177 G C 1.638 176.234 174.900 -0.507 0.000 1.162 177 G CA 0.876 45.482 45.100 -0.823 0.000 0.777 177 G HN 0.221 nan 8.290 nan 0.000 0.539 178 V N 1.550 121.305 119.914 -0.265 0.000 2.307 178 V HA -0.097 4.027 4.120 0.005 0.000 0.245 178 V C 3.327 179.410 176.094 -0.019 0.000 1.045 178 V CA 1.935 64.212 62.300 -0.038 0.000 1.024 178 V CB -0.870 30.980 31.823 0.046 0.000 0.651 178 V HN 0.458 nan 8.190 nan 0.000 0.449 179 A N 0.036 122.829 122.820 -0.046 0.000 1.940 179 A HA -0.279 4.044 4.320 0.005 0.000 0.219 179 A C 2.401 179.955 177.584 -0.049 0.000 1.176 179 A CA 2.185 54.201 52.037 -0.034 0.000 0.631 179 A CB -0.587 18.390 19.000 -0.040 0.000 0.814 179 A HN 0.496 nan 8.150 nan 0.000 0.446 180 R N -0.580 119.856 120.500 -0.107 0.000 2.092 180 R HA -0.070 4.273 4.340 0.005 0.000 0.231 180 R C 1.892 178.190 176.300 -0.002 0.000 1.119 180 R CA 1.574 57.574 56.100 -0.167 0.000 0.970 180 R CB -0.331 29.698 30.300 -0.451 0.000 0.864 180 R HN 0.308 nan 8.270 nan 0.000 0.440 181 V N 0.797 120.799 119.914 0.147 0.000 2.307 181 V HA -0.204 3.919 4.120 0.005 0.000 0.245 181 V C 2.300 178.469 176.094 0.125 0.000 1.045 181 V CA 1.878 64.325 62.300 0.246 0.000 1.024 181 V CB -0.446 31.516 31.823 0.232 0.000 0.651 181 V HN 0.363 nan 8.190 nan 0.000 0.449 182 R N -0.032 120.513 120.500 0.074 0.000 2.152 182 R HA -0.111 4.232 4.340 0.005 0.000 0.232 182 R C 2.082 178.402 176.300 0.035 0.000 1.117 182 R CA 1.174 57.303 56.100 0.049 0.000 0.981 182 R CB -0.140 30.179 30.300 0.033 0.000 0.870 182 R HN 0.502 nan 8.270 nan 0.000 0.451 183 K N -0.790 119.623 120.400 0.022 0.000 2.361 183 K HA 0.152 4.475 4.320 0.005 0.000 0.194 183 K C 1.073 177.684 176.600 0.017 0.000 1.032 183 K CA 0.195 56.488 56.287 0.010 0.000 1.048 183 K CB 0.809 33.301 32.500 -0.013 0.000 0.842 183 K HN -0.092 nan 8.250 nan 0.000 0.526 184 S N 1.404 117.128 115.700 0.040 0.000 2.671 184 S HA 0.067 4.540 4.470 0.005 0.000 0.220 184 S C -0.208 174.431 174.600 0.064 0.000 0.951 184 S CA 0.073 58.307 58.200 0.057 0.000 0.932 184 S CB -0.184 63.082 63.200 0.110 0.000 0.777 184 S HN 0.228 nan 8.310 nan 0.000 0.508 185 K N 0.519 120.950 120.400 0.051 0.000 3.012 185 K HA -0.236 4.087 4.320 0.005 0.000 0.259 185 K C 0.871 177.503 176.600 0.053 0.000 0.989 185 K CA 0.281 56.595 56.287 0.045 0.000 0.728 185 K CB -2.250 30.270 32.500 0.033 0.000 1.260 185 K HN 0.604 nan 8.250 nan 0.000 0.480 186 G N -0.168 108.674 108.800 0.070 0.000 2.179 186 G HA2 -0.328 3.635 3.960 0.005 0.000 0.260 186 G HA3 -0.328 3.635 3.960 0.005 0.000 0.260 186 G C 0.635 175.583 174.900 0.080 0.000 0.977 186 G CA 0.559 45.701 45.100 0.069 0.000 0.641 186 G HN 0.248 nan 8.290 nan 0.000 0.533 187 K N -0.845 119.617 120.400 0.103 0.000 2.404 187 K HA 0.261 4.584 4.320 0.005 0.000 0.194 187 K C -0.041 176.675 176.600 0.193 0.000 1.023 187 K CA -0.057 56.299 56.287 0.114 0.000 1.094 187 K CB 0.291 32.846 32.500 0.092 0.000 0.841 187 K HN 0.578 nan 8.250 nan 0.000 0.523 188 Y N 0.159 120.498 120.300 0.065 0.000 2.421 188 Y HA 0.489 5.042 4.550 0.004 0.000 0.339 188 Y C -1.341 174.633 175.900 0.123 0.000 0.996 188 Y CA -1.329 56.827 58.100 0.093 0.000 1.046 188 Y CB 1.537 40.036 38.460 0.064 0.000 1.226 188 Y HN -0.037 nan 8.280 nan 0.000 0.445 189 A N 4.960 127.534 122.820 -0.410 0.000 2.355 189 A HA 0.664 4.987 4.320 0.005 0.000 0.324 189 A C -2.405 174.926 177.584 -0.423 0.000 1.117 189 A CA -0.569 51.326 52.037 -0.237 0.000 0.785 189 A CB 0.911 19.841 19.000 -0.115 0.000 1.254 189 A HN 0.700 nan 8.150 nan 0.000 0.453 190 Y N 1.497 121.661 120.300 -0.227 0.000 2.376 190 Y HA 0.601 5.154 4.550 0.004 0.000 0.340 190 Y C -1.040 174.872 175.900 0.019 0.000 0.965 190 Y CA -1.230 56.820 58.100 -0.084 0.000 1.078 190 Y CB 1.485 40.025 38.460 0.133 0.000 1.193 190 Y HN 0.560 nan 8.280 nan 0.000 0.452 191 L N 8.117 129.116 121.223 -0.373 0.000 2.257 191 L HA 0.557 4.900 4.340 0.005 0.000 0.290 191 L C -0.631 175.914 176.870 -0.542 0.000 1.044 191 L CA -0.424 54.249 54.840 -0.279 0.000 0.810 191 L CB 0.433 42.480 42.059 -0.021 0.000 1.193 191 L HN 0.654 nan 8.230 nan 0.000 0.425 192 L N 0.013 121.029 121.223 -0.345 0.000 2.600 192 L HA 0.624 4.968 4.340 0.005 0.000 0.257 192 L C -0.867 175.946 176.870 -0.096 0.000 1.048 192 L CA -1.103 53.584 54.840 -0.255 0.000 0.869 192 L CB 1.923 43.865 42.059 -0.194 0.000 1.482 192 L HN 0.346 nan 8.230 nan 0.000 0.408 193 E N 0.706 120.884 120.200 -0.037 0.000 2.392 193 E HA 0.065 4.418 4.350 0.005 0.000 0.264 193 E C 0.940 177.570 176.600 0.050 0.000 1.024 193 E CA 0.454 56.842 56.400 -0.020 0.000 0.903 193 E CB 1.295 31.014 29.700 0.032 0.000 0.963 193 E HN 0.764 nan 8.360 nan 0.000 0.432 194 S N 1.922 117.620 115.700 -0.004 0.000 2.392 194 S HA -0.286 4.187 4.470 0.005 0.000 0.232 194 S C 1.944 176.627 174.600 0.138 0.000 1.041 194 S CA 1.965 60.188 58.200 0.038 0.000 1.026 194 S CB -0.936 62.246 63.200 -0.031 0.000 0.845 194 S HN 0.732 nan 8.310 nan 0.000 0.465 195 T N 1.084 115.733 114.554 0.159 0.000 2.652 195 T HA -0.080 4.273 4.350 0.005 0.000 0.267 195 T C 1.909 176.971 174.700 0.604 0.000 1.039 195 T CA 1.663 63.961 62.100 0.331 0.000 1.153 195 T CB -0.707 68.417 68.868 0.427 0.000 0.863 195 T HN 0.408 nan 8.240 nan 0.000 0.428 196 M N 1.308 121.199 119.600 0.484 0.000 2.175 196 M HA -0.006 4.477 4.480 0.005 0.000 0.264 196 M C 2.595 179.121 176.300 0.377 0.000 1.063 196 M CA 1.300 56.865 55.300 0.442 0.000 1.119 196 M CB -0.573 32.248 32.600 0.369 0.000 1.377 196 M HN 0.222 nan 8.290 nan 0.000 0.415 197 N N 0.892 119.767 118.700 0.292 0.000 2.043 197 N HA -0.177 4.566 4.740 0.005 0.000 0.193 197 N C 1.387 177.042 175.510 0.241 0.000 1.037 197 N CA 1.709 54.897 53.050 0.229 0.000 0.851 197 N CB -0.101 38.480 38.487 0.157 0.000 1.027 197 N HN 0.394 nan 8.380 nan 0.000 0.422 198 E N -1.236 119.144 120.200 0.301 0.000 2.110 198 E HA -0.217 4.136 4.350 0.005 0.000 0.193 198 E C 1.688 178.506 176.600 0.362 0.000 0.988 198 E CA 0.950 57.554 56.400 0.341 0.000 0.804 198 E CB -0.250 29.684 29.700 0.389 0.000 0.745 198 E HN 0.484 nan 8.360 nan 0.000 0.458 199 Y N 1.412 121.870 120.300 0.262 0.000 2.114 199 Y HA -0.212 4.339 4.550 0.003 0.000 0.284 199 Y C 1.963 177.835 175.900 -0.048 0.000 1.143 199 Y CA 1.294 59.329 58.100 -0.109 0.000 1.135 199 Y CB -0.129 38.068 38.460 -0.438 0.000 0.980 199 Y HN -0.050 nan 8.280 nan 0.000 0.499 200 I N 0.984 121.489 120.570 -0.108 0.000 2.361 200 I HA -0.270 3.903 4.170 0.005 0.000 0.251 200 I C 2.380 178.428 176.117 -0.115 0.000 1.133 200 I CA 1.782 62.982 61.300 -0.167 0.000 1.413 200 I CB -1.340 36.697 38.000 0.060 0.000 1.073 200 I HN 0.454 nan 8.210 nan 0.000 0.424 201 E N 0.603 120.797 120.200 -0.010 0.000 2.204 201 E HA -0.215 4.138 4.350 0.005 0.000 0.195 201 E C 1.261 177.859 176.600 -0.003 0.000 0.990 201 E CA 0.861 57.277 56.400 0.027 0.000 0.821 201 E CB 0.265 30.021 29.700 0.093 0.000 0.750 201 E HN 0.393 nan 8.360 nan 0.000 0.477 202 Q N 0.364 120.127 119.800 -0.061 0.000 2.204 202 Q HA 0.158 4.501 4.340 0.005 0.000 0.209 202 Q C -0.418 175.491 176.000 -0.151 0.000 0.861 202 Q CA 0.134 55.905 55.803 -0.054 0.000 0.971 202 Q CB 0.750 29.496 28.738 0.013 0.000 1.095 202 Q HN 0.035 nan 8.270 nan 0.000 0.486 203 R N 0.513 120.888 120.500 -0.208 0.000 2.670 203 R HA 0.413 4.756 4.340 0.005 0.000 0.289 203 R C -0.018 176.220 176.300 -0.103 0.000 0.965 203 R CA -0.675 55.301 56.100 -0.208 0.000 0.899 203 R CB 1.638 31.718 30.300 -0.368 0.000 1.173 203 R HN -0.017 nan 8.270 nan 0.000 0.456 204 K N 2.663 123.025 120.400 -0.064 0.000 2.440 204 K HA 0.042 4.365 4.320 0.005 0.000 0.270 204 K C -1.302 175.282 176.600 -0.026 0.000 0.980 204 K CA -0.879 55.390 56.287 -0.031 0.000 0.953 204 K CB 0.441 32.932 32.500 -0.016 0.000 0.925 204 K HN 0.320 nan 8.250 nan 0.000 0.497 205 P HA 0.030 nan 4.420 nan 0.000 0.258 205 P C -0.660 176.640 177.300 -0.001 0.000 1.319 205 P CA 0.087 63.186 63.100 -0.003 0.000 0.785 205 P CB -0.453 31.250 31.700 0.005 0.000 1.252 206 c N 1.097 119.692 118.600 -0.008 0.000 4.235 206 c HA -0.122 4.451 4.570 0.005 0.000 0.301 206 c C 1.097 175.194 174.090 0.012 0.000 1.409 206 c CA 1.003 57.332 56.329 -0.001 0.000 2.024 206 c CB -3.095 39.416 42.510 0.003 0.000 1.286 206 c HN 0.520 nan 8.230 nan 0.000 0.746 207 D N -0.550 119.860 120.400 0.016 0.000 2.431 207 D HA 0.173 4.816 4.640 0.005 0.000 0.213 207 D C 0.558 176.880 176.300 0.036 0.000 1.130 207 D CA 0.753 54.768 54.000 0.025 0.000 0.834 207 D CB 0.039 40.854 40.800 0.024 0.000 0.985 207 D HN 0.698 nan 8.370 nan 0.000 0.504 208 T N -2.592 111.985 114.554 0.039 0.000 2.930 208 T HA 0.701 5.054 4.350 0.005 0.000 0.290 208 T C -0.304 174.429 174.700 0.054 0.000 1.052 208 T CA -0.980 61.153 62.100 0.055 0.000 1.017 208 T CB 2.517 71.428 68.868 0.071 0.000 1.137 208 T HN 0.119 nan 8.240 nan 0.000 0.511 209 M N 1.222 120.859 119.600 0.061 0.000 2.465 209 M HA 0.502 4.985 4.480 0.005 0.000 0.284 209 M C -1.663 174.675 176.300 0.063 0.000 1.212 209 M CA -0.761 54.574 55.300 0.059 0.000 0.910 209 M CB 2.356 34.983 32.600 0.045 0.000 1.725 209 M HN 0.860 nan 8.290 nan 0.000 0.477 210 K N 3.584 124.023 120.400 0.066 0.000 2.234 210 K HA 0.628 4.951 4.320 0.005 0.000 0.282 210 K C -1.319 175.305 176.600 0.040 0.000 1.039 210 K CA -0.594 55.729 56.287 0.060 0.000 0.928 210 K CB 0.942 33.486 32.500 0.072 0.000 1.039 210 K HN 0.557 nan 8.250 nan 0.000 0.470 211 V N 0.554 120.485 119.914 0.027 0.000 2.823 211 V HA 0.892 5.015 4.120 0.005 0.000 0.312 211 V C 0.092 176.192 176.094 0.010 0.000 1.072 211 V CA -0.036 62.274 62.300 0.016 0.000 0.937 211 V CB 0.797 32.625 31.823 0.009 0.000 1.013 211 V HN 1.088 nan 8.190 nan 0.000 0.430 212 G N 1.728 110.533 108.800 0.008 0.000 2.829 212 G HA2 0.366 4.329 3.960 0.005 0.000 0.628 212 G HA3 0.366 4.329 3.960 0.005 0.000 0.628 212 G C 0.144 175.048 174.900 0.007 0.000 1.412 212 G CA -0.109 44.996 45.100 0.010 0.000 0.864 212 G HN 2.112 nan 8.290 nan 0.000 0.544 213 G N -0.261 108.544 108.800 0.009 0.000 2.504 213 G HA2 0.536 4.499 3.960 0.005 0.000 0.288 213 G HA3 0.536 4.499 3.960 0.005 0.000 0.288 213 G C 0.156 175.048 174.900 -0.013 0.000 1.182 213 G CA -0.239 44.859 45.100 -0.002 0.000 0.894 213 G HN 0.852 nan 8.290 nan 0.000 0.521 214 N N -0.513 118.163 118.700 -0.041 0.000 2.454 214 N HA 0.027 4.771 4.740 0.005 0.000 0.254 214 N C 1.189 176.647 175.510 -0.086 0.000 1.228 214 N CA -0.453 52.544 53.050 -0.087 0.000 0.900 214 N CB 1.314 39.731 38.487 -0.117 0.000 1.089 214 N HN 0.181 nan 8.380 nan 0.000 0.449 215 L N 0.692 121.813 121.223 -0.169 0.000 2.313 215 L HA 0.032 4.375 4.340 0.005 0.000 0.214 215 L C 0.618 177.368 176.870 -0.200 0.000 1.119 215 L CA 1.190 55.931 54.840 -0.165 0.000 0.809 215 L CB -0.669 41.100 42.059 -0.482 0.000 0.933 215 L HN 0.666 nan 8.230 nan 0.000 0.449 216 D N -3.890 116.328 120.400 -0.304 0.000 2.677 216 D HA 0.410 5.053 4.640 0.005 0.000 0.298 216 D C -0.882 175.293 176.300 -0.209 0.000 1.250 216 D CA -0.733 53.128 54.000 -0.233 0.000 0.888 216 D CB 1.058 41.648 40.800 -0.350 0.000 1.397 216 D HN -0.253 nan 8.370 nan 0.000 0.461 217 S N -0.872 114.727 115.700 -0.168 0.000 2.647 217 S HA 0.671 5.144 4.470 0.005 0.000 0.300 217 S C -0.522 173.966 174.600 -0.185 0.000 1.129 217 S CA -0.931 57.167 58.200 -0.170 0.000 1.029 217 S CB 1.240 64.368 63.200 -0.121 0.000 1.007 217 S HN 0.662 nan 8.310 nan 0.000 0.484 218 K N 1.078 121.334 120.400 -0.240 0.000 2.228 218 K HA 0.876 5.199 4.320 0.005 0.000 0.261 218 K C -0.507 175.894 176.600 -0.332 0.000 0.941 218 K CA -1.240 54.893 56.287 -0.255 0.000 0.792 218 K CB 0.815 33.162 32.500 -0.255 0.000 1.495 218 K HN 0.632 nan 8.250 nan 0.000 0.387 219 G N -0.408 108.171 108.800 -0.367 0.000 2.660 219 G HA2 0.536 4.499 3.960 0.005 0.000 0.290 219 G HA3 0.536 4.499 3.960 0.005 0.000 0.290 219 G C -2.057 172.575 174.900 -0.446 0.000 1.432 219 G CA -0.657 44.164 45.100 -0.465 0.000 0.807 219 G HN 0.285 nan 8.290 nan 0.000 0.485 220 Y N -0.291 119.696 120.300 -0.521 0.000 2.334 220 Y HA 0.705 5.257 4.550 0.004 0.000 0.328 220 Y C 0.922 176.447 175.900 -0.624 0.000 1.130 220 Y CA -0.776 56.948 58.100 -0.625 0.000 1.163 220 Y CB 2.028 39.908 38.460 -0.968 0.000 1.207 220 Y HN 0.734 nan 8.280 nan 0.000 0.471 221 G N 1.972 110.788 108.800 0.026 0.000 2.574 221 G HA2 0.630 4.593 3.960 0.005 0.000 0.299 221 G HA3 0.630 4.593 3.960 0.005 0.000 0.299 221 G C -1.368 173.895 174.900 0.605 0.000 1.298 221 G CA -0.977 44.320 45.100 0.328 0.000 0.952 221 G HN 0.554 nan 8.290 nan 0.000 0.477 222 I N 1.314 122.197 120.570 0.523 0.000 2.416 222 I HA 0.423 4.596 4.170 0.005 0.000 0.288 222 I C 0.776 176.989 176.117 0.160 0.000 1.051 222 I CA -0.241 61.241 61.300 0.303 0.000 1.375 222 I CB 1.451 39.554 38.000 0.172 0.000 1.407 222 I HN 0.504 nan 8.210 nan 0.000 0.516 223 A N 5.079 127.896 122.820 -0.004 0.000 2.324 223 A HA 0.847 5.170 4.320 0.005 0.000 0.330 223 A C -0.110 177.338 177.584 -0.226 0.000 1.165 223 A CA -0.394 51.472 52.037 -0.284 0.000 0.813 223 A CB 1.132 19.795 19.000 -0.561 0.000 1.197 223 A HN 0.730 nan 8.150 nan 0.000 0.484 224 T N -0.295 114.103 114.554 -0.260 0.000 2.896 224 T HA 0.750 5.103 4.350 0.005 0.000 0.297 224 T C -3.197 171.363 174.700 -0.232 0.000 1.108 224 T CA -2.034 59.946 62.100 -0.201 0.000 1.004 224 T CB 1.519 70.303 68.868 -0.139 0.000 1.159 224 T HN 0.306 nan 8.240 nan 0.000 0.499 225 P HA 0.236 nan 4.420 nan 0.000 0.272 225 P C -0.336 176.863 177.300 -0.168 0.000 1.223 225 P CA -0.607 62.373 63.100 -0.200 0.000 0.784 225 P CB 0.391 31.993 31.700 -0.163 0.000 0.923 226 K N 1.708 122.008 120.400 -0.167 0.000 2.511 226 K HA 0.092 4.415 4.320 0.005 0.000 0.280 226 K C 1.569 178.113 176.600 -0.092 0.000 1.008 226 K CA 1.434 57.647 56.287 -0.124 0.000 1.050 226 K CB -0.893 31.538 32.500 -0.114 0.000 0.889 226 K HN 0.869 nan 8.250 nan 0.000 0.484 227 G N 1.816 110.573 108.800 -0.072 0.000 2.189 227 G HA2 -0.321 3.642 3.960 0.005 0.000 0.267 227 G HA3 -0.321 3.642 3.960 0.005 0.000 0.267 227 G C 0.363 175.229 174.900 -0.056 0.000 0.975 227 G CA 0.767 45.834 45.100 -0.055 0.000 0.644 227 G HN 0.676 nan 8.290 nan 0.000 0.537 228 S N 0.390 116.047 115.700 -0.073 0.000 2.561 228 S HA 0.338 4.811 4.470 0.005 0.000 0.294 228 S C 1.958 176.525 174.600 -0.055 0.000 1.294 228 S CA 1.031 59.186 58.200 -0.074 0.000 1.055 228 S CB 0.608 63.750 63.200 -0.097 0.000 0.819 228 S HN 1.596 nan 8.310 nan 0.000 0.503 229 S N 4.590 120.259 115.700 -0.052 0.000 2.515 229 S HA 0.034 4.507 4.470 0.005 0.000 0.231 229 S C 1.407 175.992 174.600 -0.026 0.000 0.987 229 S CA 0.443 58.622 58.200 -0.034 0.000 0.936 229 S CB -0.415 62.766 63.200 -0.030 0.000 0.766 229 S HN 0.732 nan 8.310 nan 0.000 0.528 230 L N 0.688 121.883 121.223 -0.048 0.000 2.477 230 L HA 0.302 4.645 4.340 0.005 0.000 0.220 230 L C 2.762 179.630 176.870 -0.003 0.000 1.106 230 L CA 0.393 55.215 54.840 -0.029 0.000 0.851 230 L CB -1.040 40.955 42.059 -0.106 0.000 0.994 230 L HN 0.442 nan 8.230 nan 0.000 0.462 231 G N 1.345 110.131 108.800 -0.023 0.000 2.599 231 G HA2 -0.428 3.535 3.960 0.005 0.000 0.219 231 G HA3 -0.428 3.535 3.960 0.005 0.000 0.219 231 G C 1.309 176.217 174.900 0.015 0.000 1.193 231 G CA 1.633 46.726 45.100 -0.011 0.000 0.778 231 G HN 0.402 nan 8.290 nan 0.000 0.589 232 N N 1.151 119.860 118.700 0.015 0.000 2.043 232 N HA -0.019 4.724 4.740 0.005 0.000 0.193 232 N C 2.444 177.976 175.510 0.035 0.000 1.037 232 N CA 2.221 55.284 53.050 0.023 0.000 0.851 232 N CB -0.577 37.921 38.487 0.018 0.000 1.027 232 N HN 0.299 nan 8.380 nan 0.000 0.422 233 A N 0.063 122.911 122.820 0.047 0.000 1.883 233 A HA -0.104 4.219 4.320 0.005 0.000 0.217 233 A C 2.491 180.118 177.584 0.071 0.000 1.186 233 A CA 1.847 53.923 52.037 0.064 0.000 0.624 233 A CB -1.070 17.986 19.000 0.093 0.000 0.822 233 A HN 0.211 nan 8.150 nan 0.000 0.444 234 V N 0.823 120.787 119.914 0.085 0.000 2.332 234 V HA -0.290 3.833 4.120 0.005 0.000 0.248 234 V C 2.467 178.601 176.094 0.067 0.000 1.055 234 V CA 2.434 64.787 62.300 0.089 0.000 1.038 234 V CB -1.123 30.751 31.823 0.085 0.000 0.651 234 V HN 0.786 nan 8.190 nan 0.000 0.450 235 N N 0.123 118.859 118.700 0.059 0.000 2.084 235 N HA -0.161 4.582 4.740 0.005 0.000 0.190 235 N C 1.493 177.028 175.510 0.041 0.000 1.030 235 N CA 1.527 54.613 53.050 0.060 0.000 0.849 235 N CB -0.272 38.246 38.487 0.051 0.000 1.012 235 N HN 0.284 nan 8.380 nan 0.000 0.423 236 L N 0.465 121.705 121.223 0.027 0.000 2.083 236 L HA 0.022 4.365 4.340 0.005 0.000 0.209 236 L C 2.351 179.209 176.870 -0.021 0.000 1.083 236 L CA 1.634 56.478 54.840 0.007 0.000 0.752 236 L CB -1.118 40.946 42.059 0.008 0.000 0.899 236 L HN 0.259 nan 8.230 nan 0.000 0.433 237 A N -1.042 121.768 122.820 -0.017 0.000 1.930 237 A HA -0.116 4.207 4.320 0.005 0.000 0.217 237 A C 2.390 179.933 177.584 -0.068 0.000 1.175 237 A CA 1.646 53.639 52.037 -0.074 0.000 0.627 237 A CB -0.828 18.164 19.000 -0.014 0.000 0.815 237 A HN 0.193 nan 8.150 nan 0.000 0.443 238 V N 0.248 120.165 119.914 0.005 0.000 2.343 238 V HA -0.262 3.861 4.120 0.005 0.000 0.247 238 V C 2.565 178.680 176.094 0.035 0.000 1.051 238 V CA 1.960 64.289 62.300 0.049 0.000 1.036 238 V CB -0.766 31.132 31.823 0.125 0.000 0.654 238 V HN 0.571 nan 8.190 nan 0.000 0.451 239 L N -0.230 121.004 121.223 0.018 0.000 2.046 239 L HA -0.215 4.128 4.340 0.005 0.000 0.208 239 L C 2.587 179.443 176.870 -0.022 0.000 1.077 239 L CA 2.016 56.861 54.840 0.009 0.000 0.747 239 L CB -0.650 41.412 42.059 0.005 0.000 0.896 239 L HN 0.319 nan 8.230 nan 0.000 0.432 240 K N 0.761 121.120 120.400 -0.068 0.000 2.026 240 K HA -0.180 4.143 4.320 0.005 0.000 0.208 240 K C 2.161 178.694 176.600 -0.110 0.000 1.048 240 K CA 1.334 57.553 56.287 -0.114 0.000 0.929 240 K CB -0.105 32.263 32.500 -0.220 0.000 0.713 240 K HN 0.203 nan 8.250 nan 0.000 0.439 241 L N 0.963 122.114 121.223 -0.120 0.000 2.083 241 L HA -0.203 4.140 4.340 0.005 0.000 0.209 241 L C 2.371 179.245 176.870 0.006 0.000 1.083 241 L CA 1.290 56.094 54.840 -0.059 0.000 0.752 241 L CB -0.592 41.444 42.059 -0.038 0.000 0.899 241 L HN 0.356 nan 8.230 nan 0.000 0.433 242 N N 0.311 119.027 118.700 0.026 0.000 2.171 242 N HA -0.180 4.563 4.740 0.005 0.000 0.184 242 N C 1.733 177.261 175.510 0.031 0.000 1.021 242 N CA 1.280 54.361 53.050 0.052 0.000 0.854 242 N CB 0.095 38.621 38.487 0.064 0.000 0.994 242 N HN 0.279 nan 8.380 nan 0.000 0.426 243 E N -0.652 119.555 120.200 0.011 0.000 2.204 243 E HA -0.100 4.253 4.350 0.005 0.000 0.194 243 E C 1.361 177.966 176.600 0.007 0.000 0.989 243 E CA 0.648 57.051 56.400 0.006 0.000 0.824 243 E CB 0.067 29.765 29.700 -0.004 0.000 0.756 243 E HN 0.450 nan 8.360 nan 0.000 0.477 244 Q N -0.808 118.994 119.800 0.004 0.000 2.472 244 Q HA 0.018 4.361 4.340 0.005 0.000 0.208 244 Q C 1.383 177.398 176.000 0.025 0.000 0.958 244 Q CA 0.952 56.763 55.803 0.012 0.000 0.932 244 Q CB 0.854 29.598 28.738 0.011 0.000 1.007 244 Q HN 0.428 nan 8.270 nan 0.000 0.508 245 G N 0.538 109.357 108.800 0.032 0.000 2.176 245 G HA2 -0.262 3.701 3.960 0.005 0.000 0.253 245 G HA3 -0.262 3.701 3.960 0.005 0.000 0.253 245 G C 0.711 175.646 174.900 0.057 0.000 0.979 245 G CA 0.323 45.449 45.100 0.044 0.000 0.641 245 G HN 0.330 nan 8.290 nan 0.000 0.530 246 L N 0.507 121.761 121.223 0.052 0.000 2.017 246 L HA 0.112 4.455 4.340 0.005 0.000 0.208 246 L C 2.983 179.899 176.870 0.076 0.000 1.073 246 L CA 2.423 57.296 54.840 0.055 0.000 0.745 246 L CB -1.064 41.021 42.059 0.043 0.000 0.894 246 L HN 0.494 nan 8.230 nan 0.000 0.432 247 L N -0.773 120.510 121.223 0.099 0.000 2.083 247 L HA -0.248 4.096 4.340 0.005 0.000 0.209 247 L C 2.249 179.261 176.870 0.236 0.000 1.083 247 L CA 1.320 56.270 54.840 0.183 0.000 0.752 247 L CB -0.673 41.523 42.059 0.230 0.000 0.899 247 L HN 0.284 nan 8.230 nan 0.000 0.433 248 D N 0.075 120.571 120.400 0.161 0.000 2.144 248 D HA -0.182 4.461 4.640 0.005 0.000 0.200 248 D C 2.099 178.498 176.300 0.166 0.000 0.978 248 D CA 1.036 55.124 54.000 0.147 0.000 0.833 248 D CB 0.009 40.866 40.800 0.094 0.000 0.961 248 D HN 0.287 nan 8.370 nan 0.000 0.470 249 K N 0.539 121.020 120.400 0.135 0.000 2.026 249 K HA -0.160 4.163 4.320 0.005 0.000 0.208 249 K C 2.104 178.803 176.600 0.165 0.000 1.048 249 K CA 0.716 57.075 56.287 0.120 0.000 0.929 249 K CB -0.094 32.453 32.500 0.079 0.000 0.713 249 K HN -0.052 nan 8.250 nan 0.000 0.439 250 L N 1.904 123.248 121.223 0.201 0.000 2.083 250 L HA -0.130 4.213 4.340 0.005 0.000 0.209 250 L C 2.419 179.660 176.870 0.618 0.000 1.083 250 L CA 1.721 56.742 54.840 0.302 0.000 0.752 250 L CB -0.584 41.497 42.059 0.037 0.000 0.899 250 L HN 0.209 nan 8.230 nan 0.000 0.433 251 K N -0.741 120.011 120.400 0.587 0.000 2.025 251 K HA -0.183 4.140 4.320 0.005 0.000 0.207 251 K C 1.880 178.770 176.600 0.484 0.000 1.049 251 K CA 1.684 58.276 56.287 0.507 0.000 0.933 251 K CB -0.004 32.572 32.500 0.126 0.000 0.714 251 K HN 0.269 nan 8.250 nan 0.000 0.438 252 N N 0.896 119.808 118.700 0.354 0.000 2.166 252 N HA -0.160 4.583 4.740 0.005 0.000 0.186 252 N C 1.483 177.147 175.510 0.255 0.000 1.019 252 N CA 1.219 54.481 53.050 0.353 0.000 0.856 252 N CB -0.053 38.584 38.487 0.250 0.000 0.993 252 N HN 0.222 nan 8.380 nan 0.000 0.426 253 K N -0.354 120.135 120.400 0.149 0.000 2.032 253 K HA -0.150 4.173 4.320 0.005 0.000 0.209 253 K C 1.040 177.500 176.600 -0.234 0.000 1.048 253 K CA 1.413 57.627 56.287 -0.122 0.000 0.927 253 K CB -0.177 32.145 32.500 -0.297 0.000 0.712 253 K HN 0.294 nan 8.250 nan 0.000 0.441 254 W N -1.173 120.273 121.300 0.243 0.000 3.077 254 W HA 0.105 4.778 4.660 0.023 0.000 0.266 254 W C 1.817 178.302 176.519 -0.057 0.000 1.300 254 W CA -0.761 56.632 57.345 0.081 0.000 1.586 254 W CB 0.140 29.606 29.460 0.011 0.000 1.103 254 W HN 0.177 nan 8.180 nan 0.000 0.652 255 W N -2.048 119.269 121.300 0.028 0.000 2.780 255 W HA -0.001 4.659 4.660 -0.000 0.000 0.272 255 W C 1.330 177.540 176.519 -0.515 0.000 1.116 255 W CA 0.815 57.974 57.345 -0.309 0.000 1.600 255 W CB -0.654 28.347 29.460 -0.765 0.000 1.086 255 W HN -0.119 nan 8.180 nan 0.000 0.584 256 Y N 0.075 120.585 120.300 0.350 0.000 2.558 256 Y HA 0.043 4.592 4.550 -0.002 0.000 0.273 256 Y C 1.789 177.755 175.900 0.110 0.000 1.100 256 Y CA 0.259 58.475 58.100 0.194 0.000 1.276 256 Y CB -0.936 37.625 38.460 0.168 0.000 1.196 256 Y HN -0.224 nan 8.280 nan 0.000 0.527 257 D N 0.649 121.163 120.400 0.189 0.000 2.178 257 D HA -0.115 4.528 4.640 0.005 0.000 0.201 257 D C 1.232 177.556 176.300 0.040 0.000 0.980 257 D CA 1.423 55.473 54.000 0.084 0.000 0.842 257 D CB -0.075 40.731 40.800 0.010 0.000 0.948 257 D HN 0.234 nan 8.370 nan 0.000 0.472 258 K N 0.054 120.475 120.400 0.034 0.000 2.410 258 K HA 0.220 4.543 4.320 0.005 0.000 0.200 258 K C 0.725 177.342 176.600 0.028 0.000 1.023 258 K CA -0.276 56.024 56.287 0.021 0.000 1.149 258 K CB 1.037 33.556 32.500 0.031 0.000 0.859 258 K HN -0.003 nan 8.250 nan 0.000 0.514 259 G N 2.207 111.042 108.800 0.058 0.000 2.380 259 G HA2 -0.092 3.871 3.960 0.005 0.000 0.242 259 G HA3 -0.092 3.871 3.960 0.005 0.000 0.242 259 G C 0.214 175.131 174.900 0.029 0.000 1.298 259 G CA -0.175 44.956 45.100 0.052 0.000 0.878 259 G HN 0.420 nan 8.290 nan 0.000 0.542 260 E N 0.474 120.674 120.200 0.000 0.000 2.693 260 E HA 0.241 4.594 4.350 0.005 0.000 0.214 260 E C 0.055 176.658 176.600 0.004 0.000 0.990 260 E CA -0.521 55.879 56.400 0.001 0.000 1.047 260 E CB 0.052 29.744 29.700 -0.013 0.000 1.039 260 E HN 0.323 nan 8.360 nan 0.000 0.475 261 c N 0.000 118.609 118.600 0.015 0.000 2.653 261 c HA 0.000 4.573 4.570 0.005 0.000 0.325 261 c CA 0.000 56.340 56.329 0.019 0.000 1.963 261 c CB 0.000 42.520 42.510 0.016 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568