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 2wp9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLEFSIYRY NPDVDDAPRM QDYTLEADEG RDMMLLDALI QLKEKDPSLS DATA SEQUENCE FRRSCREGVC GSDGLNMNGK NGLACITPIS ALNQPGKKIV IRPLPGLPVI DATA SEQUENCE RDLVVDMGQF YAQYEKIKPY LLNNGQNPPA REHLQMPEQR EKLDGLYECI DATA SEQUENCE LCACCSTSCP SFWWNPDKFI GPAGLLAAYR FLIDSRDTET DSRLDGLSDA DATA SEQUENCE FSVFRCTSIM NCVSVCPKGL NPTRAIGHIK SMLLQRNA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.003 0.000 1.302 2 R N 2.515 123.017 120.500 0.002 0.000 2.340 2 R HA 0.754 5.095 4.340 0.001 0.000 0.300 2 R C -1.655 174.633 176.300 -0.020 0.000 1.069 2 R CA -0.343 55.761 56.100 0.007 0.000 0.984 2 R CB 0.767 31.070 30.300 0.006 0.000 1.003 2 R HN 0.878 nan 8.270 nan 0.000 0.459 3 L N 3.573 124.791 121.223 -0.010 0.000 2.329 3 L HA 0.441 4.781 4.340 0.001 0.000 0.279 3 L C -0.434 176.331 176.870 -0.175 0.000 1.014 3 L CA -0.609 54.152 54.840 -0.132 0.000 0.814 3 L CB 2.130 44.129 42.059 -0.101 0.000 1.257 3 L HN 0.638 nan 8.230 nan 0.000 0.424 4 E N 2.383 122.364 120.200 -0.365 0.000 2.210 4 E HA 0.560 4.911 4.350 0.001 0.000 0.266 4 E C -1.604 174.763 176.600 -0.388 0.000 0.883 4 E CA -0.468 55.803 56.400 -0.215 0.000 0.761 4 E CB 2.260 31.910 29.700 -0.083 0.000 1.156 4 E HN 0.227 nan 8.360 nan 0.000 0.412 5 F N 0.599 120.604 119.950 0.092 0.000 2.561 5 F HA 0.421 4.949 4.527 0.001 0.000 0.321 5 F C 0.299 176.180 175.800 0.136 0.000 1.065 5 F CA -0.919 57.138 58.000 0.095 0.000 0.934 5 F CB 2.235 41.283 39.000 0.081 0.000 1.215 5 F HN 0.212 nan 8.300 nan 0.000 0.471 6 S N 3.405 119.281 115.700 0.293 0.000 2.640 6 S HA 0.701 5.171 4.470 0.001 0.000 0.320 6 S C -0.918 173.827 174.600 0.241 0.000 1.097 6 S CA -0.421 57.921 58.200 0.235 0.000 1.092 6 S CB -0.106 63.178 63.200 0.141 0.000 0.988 6 S HN 0.483 nan 8.310 nan 0.000 0.470 7 I N 4.262 125.004 120.570 0.285 0.000 2.493 7 I HA 0.356 4.527 4.170 0.001 0.000 0.298 7 I C -0.569 175.696 176.117 0.247 0.000 0.998 7 I CA -1.131 60.306 61.300 0.228 0.000 1.137 7 I CB 1.482 39.550 38.000 0.113 0.000 1.310 7 I HN 0.605 nan 8.210 nan 0.000 0.445 8 Y N 6.010 126.368 120.300 0.097 0.000 2.402 8 Y HA 0.271 4.822 4.550 0.001 0.000 0.333 8 Y C -0.132 175.841 175.900 0.121 0.000 1.076 8 Y CA -0.021 58.135 58.100 0.094 0.000 1.299 8 Y CB 0.308 38.804 38.460 0.061 0.000 1.197 8 Y HN 0.428 nan 8.280 nan 0.000 0.517 9 R N 5.459 125.950 120.500 -0.015 0.000 2.740 9 R HA 0.417 4.758 4.340 0.001 0.000 0.282 9 R C -2.092 174.248 176.300 0.068 0.000 0.969 9 R CA -1.228 54.925 56.100 0.088 0.000 0.918 9 R CB 1.810 32.154 30.300 0.072 0.000 1.175 9 R HN 0.815 nan 8.270 nan 0.000 0.464 10 Y N 1.524 121.841 120.300 0.028 0.000 2.314 10 Y HA 0.247 4.798 4.550 0.001 0.000 0.317 10 Y C -1.802 174.129 175.900 0.051 0.000 1.234 10 Y CA -0.860 57.253 58.100 0.022 0.000 1.111 10 Y CB 1.367 39.877 38.460 0.082 0.000 1.283 10 Y HN 0.644 nan 8.280 nan 0.000 0.418 11 N N 8.428 126.734 118.700 -0.657 0.000 2.461 11 N HA 0.453 5.194 4.740 0.001 0.000 0.284 11 N C -2.561 172.521 175.510 -0.713 0.000 1.049 11 N CA -2.505 50.224 53.050 -0.536 0.000 0.889 11 N CB 2.802 41.154 38.487 -0.225 0.000 1.365 11 N HN 0.370 nan 8.380 nan 0.000 0.499 12 P HA -0.024 nan 4.420 nan 0.000 0.222 12 P C -0.153 177.039 177.300 -0.180 0.000 1.147 12 P CA 1.001 63.867 63.100 -0.390 0.000 0.790 12 P CB 0.474 32.122 31.700 -0.087 0.000 0.780 13 D N -1.044 119.264 120.400 -0.153 0.000 2.340 13 D HA 0.036 4.677 4.640 0.001 0.000 0.220 13 D C 1.566 177.816 176.300 -0.083 0.000 1.039 13 D CA 0.300 54.248 54.000 -0.086 0.000 0.866 13 D CB 0.528 41.292 40.800 -0.060 0.000 0.913 13 D HN 0.137 nan 8.370 nan 0.000 0.523 14 V N -0.225 119.618 119.914 -0.119 0.000 3.103 14 V HA 0.032 4.153 4.120 0.001 0.000 0.229 14 V C 0.224 176.270 176.094 -0.079 0.000 1.304 14 V CA 0.191 62.439 62.300 -0.087 0.000 1.298 14 V CB 0.920 32.691 31.823 -0.088 0.000 1.093 14 V HN -0.041 nan 8.190 nan 0.000 0.489 15 D N 1.052 121.377 120.400 -0.125 0.000 2.210 15 D HA 0.187 4.828 4.640 0.001 0.000 0.249 15 D C 0.256 176.570 176.300 0.023 0.000 1.078 15 D CA -0.131 53.834 54.000 -0.058 0.000 0.875 15 D CB 2.131 42.893 40.800 -0.063 0.000 1.175 15 D HN 0.058 nan 8.370 nan 0.000 0.440 16 D N 0.627 121.060 120.400 0.055 0.000 2.137 16 D HA 0.037 4.678 4.640 0.001 0.000 0.202 16 D C 0.199 176.583 176.300 0.139 0.000 0.970 16 D CA 0.743 54.789 54.000 0.077 0.000 0.837 16 D CB 0.598 41.423 40.800 0.042 0.000 0.981 16 D HN 0.495 nan 8.370 nan 0.000 0.475 17 A N -0.572 122.333 122.820 0.142 0.000 2.567 17 A HA 0.633 4.954 4.320 0.001 0.000 0.289 17 A C -2.652 175.025 177.584 0.155 0.000 1.177 17 A CA -1.041 51.078 52.037 0.137 0.000 0.694 17 A CB 0.815 19.837 19.000 0.036 0.000 1.292 17 A HN -0.160 nan 8.150 nan 0.000 0.425 18 P HA 0.464 nan 4.420 nan 0.000 0.271 18 P C -0.826 176.357 177.300 -0.196 0.000 1.233 18 P CA -0.051 62.959 63.100 -0.150 0.000 0.789 18 P CB 0.362 31.804 31.700 -0.431 0.000 0.951 19 R N 0.002 120.329 120.500 -0.288 0.000 2.710 19 R HA 0.636 4.976 4.340 0.001 0.000 0.270 19 R C -1.175 175.017 176.300 -0.180 0.000 1.021 19 R CA -0.955 55.041 56.100 -0.174 0.000 0.889 19 R CB 0.823 31.076 30.300 -0.077 0.000 1.243 19 R HN 0.144 nan 8.270 nan 0.000 0.464 20 M N 1.972 121.527 119.600 -0.076 0.000 2.264 20 M HA 0.308 4.789 4.480 0.001 0.000 0.352 20 M C -0.403 175.916 176.300 0.030 0.000 1.173 20 M CA -0.238 55.065 55.300 0.006 0.000 1.075 20 M CB 1.263 33.889 32.600 0.043 0.000 1.621 20 M HN 0.714 nan 8.290 nan 0.000 0.457 21 Q N 1.546 121.400 119.800 0.090 0.000 2.342 21 Q HA 0.325 4.666 4.340 0.001 0.000 0.267 21 Q C -1.346 174.698 176.000 0.075 0.000 1.038 21 Q CA -0.696 55.131 55.803 0.040 0.000 0.832 21 Q CB 1.903 30.651 28.738 0.017 0.000 1.323 21 Q HN 0.525 nan 8.270 nan 0.000 0.448 22 D N 2.252 122.627 120.400 -0.042 0.000 2.302 22 D HA 0.270 4.911 4.640 0.001 0.000 0.248 22 D C -1.226 175.014 176.300 -0.100 0.000 1.094 22 D CA 0.577 54.587 54.000 0.017 0.000 0.897 22 D CB 0.576 41.370 40.800 -0.009 0.000 1.200 22 D HN 0.384 nan 8.370 nan 0.000 0.429 23 Y N -0.271 120.115 120.300 0.142 0.000 2.504 23 Y HA 0.319 4.870 4.550 0.002 0.000 0.344 23 Y C 0.257 176.293 175.900 0.228 0.000 1.023 23 Y CA -0.670 57.527 58.100 0.161 0.000 1.020 23 Y CB 2.375 40.919 38.460 0.141 0.000 1.282 23 Y HN 0.079 nan 8.280 nan 0.000 0.454 24 T N 3.752 118.496 114.554 0.318 0.000 2.885 24 T HA 0.671 5.022 4.350 0.001 0.000 0.285 24 T C -1.847 173.008 174.700 0.259 0.000 1.019 24 T CA -0.577 61.671 62.100 0.246 0.000 1.010 24 T CB 1.376 70.320 68.868 0.126 0.000 1.022 24 T HN 0.378 nan 8.240 nan 0.000 0.466 25 L N 2.857 124.227 121.223 0.244 0.000 2.528 25 L HA 0.418 4.758 4.340 0.001 0.000 0.267 25 L C -0.876 176.073 176.870 0.132 0.000 0.961 25 L CA -0.511 54.450 54.840 0.202 0.000 0.866 25 L CB 1.753 43.985 42.059 0.288 0.000 1.248 25 L HN 0.444 nan 8.230 nan 0.000 0.404 26 E N 3.515 123.768 120.200 0.088 0.000 2.366 26 E HA 0.483 4.834 4.350 0.001 0.000 0.266 26 E C -0.351 176.283 176.600 0.058 0.000 1.015 26 E CA 0.117 56.552 56.400 0.059 0.000 0.906 26 E CB 1.271 30.997 29.700 0.044 0.000 0.979 26 E HN 0.639 nan 8.360 nan 0.000 0.443 27 A N 3.227 126.076 122.820 0.047 0.000 2.356 27 A HA 0.279 4.599 4.320 0.001 0.000 0.323 27 A C -0.299 177.301 177.584 0.027 0.000 1.119 27 A CA -0.819 51.243 52.037 0.042 0.000 0.790 27 A CB 1.111 20.139 19.000 0.045 0.000 1.273 27 A HN 0.462 nan 8.150 nan 0.000 0.452 28 D N 0.698 121.113 120.400 0.024 0.000 2.383 28 D HA 0.066 4.707 4.640 0.001 0.000 0.252 28 D C 1.004 177.312 176.300 0.013 0.000 1.166 28 D CA 0.318 54.328 54.000 0.016 0.000 0.879 28 D CB 1.072 41.881 40.800 0.015 0.000 1.164 28 D HN 0.643 nan 8.370 nan 0.000 0.462 29 E N 2.214 122.419 120.200 0.009 0.000 2.031 29 E HA -0.109 4.242 4.350 0.001 0.000 0.193 29 E C 1.740 178.342 176.600 0.004 0.000 0.994 29 E CA 1.268 57.671 56.400 0.005 0.000 0.800 29 E CB -0.200 29.503 29.700 0.004 0.000 0.752 29 E HN 0.648 nan 8.360 nan 0.000 0.447 30 G N 0.299 109.102 108.800 0.005 0.000 2.882 30 G HA2 -0.131 3.830 3.960 0.001 0.000 0.206 30 G HA3 -0.131 3.830 3.960 0.001 0.000 0.206 30 G C 0.486 175.388 174.900 0.004 0.000 1.155 30 G CA -0.127 44.975 45.100 0.004 0.000 0.800 30 G HN -0.019 nan 8.290 nan 0.000 0.524 31 R N 0.313 120.816 120.500 0.006 0.000 2.651 31 R HA 0.294 4.635 4.340 0.001 0.000 0.278 31 R C -2.463 173.842 176.300 0.008 0.000 1.010 31 R CA -0.607 55.497 56.100 0.006 0.000 0.896 31 R CB 1.864 32.169 30.300 0.007 0.000 1.211 31 R HN -0.005 nan 8.270 nan 0.000 0.456 32 D N 5.305 125.709 120.400 0.007 0.000 2.381 32 D HA 0.295 4.936 4.640 0.001 0.000 0.235 32 D C 0.167 176.472 176.300 0.009 0.000 1.068 32 D CA -0.433 53.571 54.000 0.007 0.000 0.832 32 D CB 0.897 41.699 40.800 0.003 0.000 1.101 32 D HN 0.526 nan 8.370 nan 0.000 0.515 33 M N 0.930 120.538 119.600 0.014 0.000 2.513 33 M HA 0.526 5.007 4.480 0.001 0.000 0.291 33 M C -0.072 176.234 176.300 0.010 0.000 1.190 33 M CA -0.927 54.381 55.300 0.013 0.000 0.960 33 M CB 1.265 33.875 32.600 0.018 0.000 1.517 33 M HN -0.009 nan 8.290 nan 0.000 0.499 34 M N 1.435 121.035 119.600 -0.000 0.000 2.291 34 M HA 0.197 4.678 4.480 0.001 0.000 0.324 34 M C 0.807 177.098 176.300 -0.016 0.000 1.148 34 M CA -0.542 54.752 55.300 -0.009 0.000 1.104 34 M CB 0.833 33.422 32.600 -0.018 0.000 1.483 34 M HN 0.949 nan 8.290 nan 0.000 0.467 35 L N 2.341 123.551 121.223 -0.023 0.000 2.079 35 L HA -0.173 4.168 4.340 0.001 0.000 0.210 35 L C 1.834 178.623 176.870 -0.134 0.000 1.081 35 L CA 1.706 56.521 54.840 -0.041 0.000 0.752 35 L CB -0.753 41.282 42.059 -0.039 0.000 0.896 35 L HN 0.727 nan 8.230 nan 0.000 0.433 36 L N -0.594 120.551 121.223 -0.130 0.000 2.131 36 L HA -0.184 4.157 4.340 0.001 0.000 0.210 36 L C 2.033 178.818 176.870 -0.142 0.000 1.092 36 L CA 1.782 56.517 54.840 -0.174 0.000 0.759 36 L CB -0.932 41.071 42.059 -0.094 0.000 0.903 36 L HN 0.331 nan 8.230 nan 0.000 0.435 37 D N 0.043 120.395 120.400 -0.081 0.000 2.117 37 D HA -0.189 4.452 4.640 0.001 0.000 0.197 37 D C 2.146 178.397 176.300 -0.082 0.000 0.987 37 D CA 1.552 55.521 54.000 -0.051 0.000 0.829 37 D CB -0.103 40.685 40.800 -0.021 0.000 0.961 37 D HN 0.531 nan 8.370 nan 0.000 0.460 38 A N 0.947 123.698 122.820 -0.115 0.000 1.873 38 A HA -0.096 4.224 4.320 0.001 0.000 0.215 38 A C 2.448 179.836 177.584 -0.327 0.000 1.186 38 A CA 0.745 52.678 52.037 -0.173 0.000 0.616 38 A CB -0.773 18.145 19.000 -0.136 0.000 0.823 38 A HN 0.156 nan 8.150 nan 0.000 0.442 39 L N -0.615 120.351 121.223 -0.427 0.000 2.012 39 L HA -0.210 4.131 4.340 0.001 0.000 0.210 39 L C 2.527 179.228 176.870 -0.283 0.000 1.073 39 L CA 1.528 56.005 54.840 -0.605 0.000 0.748 39 L CB -0.542 40.859 42.059 -1.097 0.000 0.891 39 L HN 0.377 nan 8.230 nan 0.000 0.431 40 I N -0.694 119.811 120.570 -0.109 0.000 2.264 40 I HA -0.336 3.835 4.170 0.001 0.000 0.248 40 I C 2.652 178.792 176.117 0.038 0.000 1.111 40 I CA 1.360 62.727 61.300 0.111 0.000 1.382 40 I CB -0.229 37.824 38.000 0.088 0.000 1.060 40 I HN 0.368 nan 8.210 nan 0.000 0.418 41 Q N 0.215 119.995 119.800 -0.034 0.000 2.083 41 Q HA -0.134 4.207 4.340 0.001 0.000 0.198 41 Q C 2.428 178.411 176.000 -0.029 0.000 0.969 41 Q CA 1.170 56.960 55.803 -0.022 0.000 0.838 41 Q CB -0.076 28.648 28.738 -0.023 0.000 0.900 41 Q HN 0.524 nan 8.270 nan 0.000 0.436 42 L N 0.858 122.016 121.223 -0.109 0.000 2.079 42 L HA -0.245 4.096 4.340 0.001 0.000 0.210 42 L C 2.534 179.398 176.870 -0.010 0.000 1.081 42 L CA 1.329 56.099 54.840 -0.117 0.000 0.752 42 L CB -0.404 41.414 42.059 -0.401 0.000 0.896 42 L HN 0.201 nan 8.230 nan 0.000 0.433 43 K N 0.386 120.806 120.400 0.032 0.000 2.148 43 K HA -0.189 4.132 4.320 0.001 0.000 0.204 43 K C 1.867 178.500 176.600 0.054 0.000 1.050 43 K CA 1.213 57.548 56.287 0.080 0.000 0.942 43 K CB 0.080 32.660 32.500 0.133 0.000 0.724 43 K HN 0.339 nan 8.250 nan 0.000 0.446 44 E N 0.351 120.577 120.200 0.044 0.000 2.118 44 E HA -0.243 4.108 4.350 0.001 0.000 0.195 44 E C 1.867 178.492 176.600 0.043 0.000 0.992 44 E CA 1.569 57.990 56.400 0.035 0.000 0.804 44 E CB 0.046 29.764 29.700 0.029 0.000 0.741 44 E HN 0.314 nan 8.360 nan 0.000 0.458 45 K N 0.576 121.010 120.400 0.058 0.000 2.284 45 K HA -0.055 4.266 4.320 0.001 0.000 0.198 45 K C 0.145 176.801 176.600 0.093 0.000 1.048 45 K CA 0.838 57.167 56.287 0.071 0.000 0.987 45 K CB 0.604 33.152 32.500 0.081 0.000 0.800 45 K HN -0.131 nan 8.250 nan 0.000 0.486 46 D N 0.664 121.138 120.400 0.123 0.000 2.408 46 D HA 0.256 4.897 4.640 0.001 0.000 0.261 46 D C -2.231 174.126 176.300 0.095 0.000 1.190 46 D CA -2.641 51.441 54.000 0.136 0.000 0.910 46 D CB 1.859 42.819 40.800 0.266 0.000 1.097 46 D HN -0.102 nan 8.370 nan 0.000 0.522 47 P HA -0.105 nan 4.420 nan 0.000 0.222 47 P C 1.186 178.495 177.300 0.015 0.000 1.147 47 P CA 0.803 63.918 63.100 0.026 0.000 0.790 47 P CB 0.184 31.893 31.700 0.014 0.000 0.780 48 S N -1.458 114.263 115.700 0.035 0.000 2.607 48 S HA -0.016 4.455 4.470 0.001 0.000 0.224 48 S C 0.731 175.354 174.600 0.038 0.000 0.969 48 S CA -0.181 58.034 58.200 0.026 0.000 0.927 48 S CB -1.068 62.151 63.200 0.032 0.000 0.772 48 S HN -0.011 nan 8.310 nan 0.000 0.533 49 L N 3.255 124.516 121.223 0.064 0.000 2.385 49 L HA 0.428 4.769 4.340 0.001 0.000 0.281 49 L C -0.523 176.363 176.870 0.027 0.000 1.106 49 L CA 0.203 55.101 54.840 0.096 0.000 0.856 49 L CB 0.531 42.661 42.059 0.119 0.000 1.186 49 L HN 0.103 nan 8.230 nan 0.000 0.453 50 S N 6.041 121.752 115.700 0.019 0.000 2.508 50 S HA 0.810 5.281 4.470 0.001 0.000 0.284 50 S C -0.743 173.863 174.600 0.010 0.000 1.192 50 S CA -0.341 57.792 58.200 -0.113 0.000 1.070 50 S CB 0.709 63.874 63.200 -0.058 0.000 1.004 50 S HN 0.499 nan 8.310 nan 0.000 0.493 51 F N -0.680 119.258 119.950 -0.019 0.000 2.693 51 F HA 0.621 5.149 4.527 0.001 0.000 0.309 51 F C -0.762 175.025 175.800 -0.023 0.000 1.129 51 F CA -1.477 56.507 58.000 -0.026 0.000 0.948 51 F CB 1.022 39.992 39.000 -0.050 0.000 1.315 51 F HN 0.250 nan 8.300 nan 0.000 0.447 52 R N 2.089 122.696 120.500 0.178 0.000 2.404 52 R HA 0.753 5.094 4.340 0.001 0.000 0.291 52 R C -0.465 175.950 176.300 0.193 0.000 1.025 52 R CA -0.951 55.209 56.100 0.100 0.000 0.991 52 R CB 1.444 31.782 30.300 0.063 0.000 1.053 52 R HN 0.861 nan 8.270 nan 0.000 0.479 53 R N 0.147 120.720 120.500 0.121 0.000 2.712 53 R HA 0.368 4.709 4.340 0.001 0.000 0.272 53 R C -1.175 175.161 176.300 0.059 0.000 1.032 53 R CA -0.633 55.537 56.100 0.116 0.000 0.874 53 R CB 1.266 31.685 30.300 0.199 0.000 1.256 53 R HN 0.653 nan 8.270 nan 0.000 0.468 54 S N -0.611 115.115 115.700 0.044 0.000 5.436 54 S HA -0.016 4.455 4.470 0.001 0.000 0.141 54 S C 1.402 176.015 174.600 0.021 0.000 1.082 54 S CA 0.579 58.796 58.200 0.027 0.000 1.393 54 S CB -0.886 62.326 63.200 0.019 0.000 2.010 54 S HN 0.878 nan 8.310 nan 0.000 0.610 55 C N 5.186 124.496 119.300 0.016 0.000 2.448 55 C HA 0.396 4.857 4.460 0.001 0.000 0.280 55 C C 1.659 176.655 174.990 0.009 0.000 1.398 55 C CA 1.179 60.203 59.018 0.010 0.000 1.774 55 C CB -1.205 26.538 27.740 0.006 0.000 1.888 55 C HN 0.937 nan 8.230 nan 0.000 0.519 56 R N 2.604 123.111 120.500 0.011 0.000 3.741 56 R HA -0.267 4.074 4.340 0.001 0.000 0.292 56 R C 0.141 176.441 176.300 -0.001 0.000 1.176 56 R CA 2.278 58.382 56.100 0.007 0.000 0.794 56 R CB -3.020 27.287 30.300 0.012 0.000 1.213 56 R HN 0.945 nan 8.270 nan 0.000 0.494 57 E N -1.974 118.225 120.200 -0.003 0.000 2.862 57 E HA 0.308 4.659 4.350 0.001 0.000 0.204 57 E C 0.722 177.315 176.600 -0.011 0.000 0.966 57 E CA -0.196 56.200 56.400 -0.006 0.000 1.257 57 E CB 0.135 29.832 29.700 -0.004 0.000 1.053 57 E HN 0.578 nan 8.360 nan 0.000 0.487 58 G N 0.758 109.550 108.800 -0.014 0.000 2.176 58 G HA2 -0.274 3.687 3.960 0.001 0.000 0.252 58 G HA3 -0.274 3.687 3.960 0.001 0.000 0.252 58 G C 0.633 175.518 174.900 -0.024 0.000 1.024 58 G CA 0.487 45.575 45.100 -0.021 0.000 0.755 58 G HN 0.283 nan 8.290 nan 0.000 0.507 59 V N -0.746 119.157 119.914 -0.018 0.000 3.359 59 V HA -0.006 4.115 4.120 0.001 0.000 0.245 59 V C 2.754 178.839 176.094 -0.015 0.000 1.247 59 V CA 1.600 63.888 62.300 -0.020 0.000 1.145 59 V CB 0.203 32.018 31.823 -0.013 0.000 0.906 59 V HN 1.086 nan 8.190 nan 0.000 0.464 60 C N 0.716 120.012 119.300 -0.007 0.000 2.563 60 C HA 0.482 4.943 4.460 0.001 0.000 0.268 60 C C 2.122 177.113 174.990 0.002 0.000 1.365 60 C CA 0.279 59.297 59.018 0.001 0.000 1.754 60 C CB -0.513 27.231 27.740 0.007 0.000 1.932 60 C HN 0.965 nan 8.230 nan 0.000 0.536 61 G N 0.978 109.773 108.800 -0.008 0.000 2.148 61 G HA2 -0.310 3.650 3.960 0.001 0.000 0.254 61 G HA3 -0.310 3.650 3.960 0.001 0.000 0.254 61 G C 0.991 175.884 174.900 -0.011 0.000 0.981 61 G CA 0.812 45.903 45.100 -0.016 0.000 0.670 61 G HN 0.590 nan 8.290 nan 0.000 0.528 62 S N 0.861 116.564 115.700 0.006 0.000 2.356 62 S HA -0.050 4.420 4.470 0.001 0.000 0.223 62 S C 1.492 176.098 174.600 0.010 0.000 1.032 62 S CA 1.666 59.877 58.200 0.018 0.000 1.005 62 S CB -0.141 63.079 63.200 0.033 0.000 0.867 62 S HN 0.865 nan 8.310 nan 0.000 0.449 63 D N 0.893 121.295 120.400 0.003 0.000 3.058 63 D HA 0.256 4.897 4.640 0.001 0.000 0.272 63 D C 0.282 176.561 176.300 -0.034 0.000 1.350 63 D CA -0.343 53.659 54.000 0.004 0.000 0.863 63 D CB -0.538 40.272 40.800 0.016 0.000 1.064 63 D HN 0.169 nan 8.370 nan 0.000 0.488 64 G N 0.636 109.403 108.800 -0.055 0.000 2.313 64 G HA2 0.433 4.394 3.960 0.001 0.000 0.250 64 G HA3 0.433 4.394 3.960 0.001 0.000 0.250 64 G C -0.269 174.587 174.900 -0.073 0.000 1.281 64 G CA -0.123 44.929 45.100 -0.079 0.000 0.917 64 G HN 0.381 nan 8.290 nan 0.000 0.501 65 L N 1.431 122.613 121.223 -0.068 0.000 2.409 65 L HA 0.421 4.762 4.340 0.001 0.000 0.255 65 L C -0.100 176.736 176.870 -0.057 0.000 1.027 65 L CA -1.143 53.657 54.840 -0.067 0.000 0.834 65 L CB 2.363 44.383 42.059 -0.066 0.000 1.426 65 L HN 0.479 nan 8.230 nan 0.000 0.411 66 N N 1.935 120.601 118.700 -0.056 0.000 2.439 66 N HA 0.450 5.191 4.740 0.001 0.000 0.249 66 N C -1.541 173.958 175.510 -0.018 0.000 1.003 66 N CA -0.303 52.725 53.050 -0.036 0.000 0.942 66 N CB 0.840 39.301 38.487 -0.045 0.000 1.115 66 N HN 0.519 nan 8.380 nan 0.000 0.505 67 M N 2.889 122.484 119.600 -0.008 0.000 2.125 67 M HA 0.208 4.689 4.480 0.001 0.000 0.321 67 M C -0.031 176.276 176.300 0.013 0.000 0.983 67 M CA -0.604 54.699 55.300 0.005 0.000 0.934 67 M CB 1.061 33.660 32.600 -0.001 0.000 1.542 67 M HN 0.432 nan 8.290 nan 0.000 0.424 68 N N 2.581 121.294 118.700 0.022 0.000 2.716 68 N HA -0.190 4.551 4.740 0.001 0.000 0.250 68 N C 0.736 176.257 175.510 0.019 0.000 1.033 68 N CA 1.655 54.717 53.050 0.020 0.000 0.727 68 N CB -1.059 37.434 38.487 0.011 0.000 0.950 68 N HN 1.206 nan 8.380 nan 0.000 0.541 69 G N -1.534 107.279 108.800 0.021 0.000 2.199 69 G HA2 -0.346 3.614 3.960 0.001 0.000 0.254 69 G HA3 -0.346 3.614 3.960 0.001 0.000 0.254 69 G C 0.004 174.921 174.900 0.028 0.000 0.982 69 G CA 0.739 45.855 45.100 0.026 0.000 0.632 69 G HN 0.656 nan 8.290 nan 0.000 0.529 70 K N 0.421 120.831 120.400 0.017 0.000 2.378 70 K HA 0.468 4.789 4.320 0.001 0.000 0.252 70 K C -0.490 176.109 176.600 -0.000 0.000 0.931 70 K CA -0.910 55.385 56.287 0.013 0.000 0.794 70 K CB 0.691 33.196 32.500 0.008 0.000 1.181 70 K HN 0.065 nan 8.250 nan 0.000 0.425 71 N N 0.826 119.523 118.700 -0.004 0.000 2.482 71 N HA 0.430 5.171 4.740 0.001 0.000 0.260 71 N C -0.005 175.486 175.510 -0.032 0.000 1.236 71 N CA 0.350 53.386 53.050 -0.023 0.000 0.938 71 N CB 1.467 39.936 38.487 -0.029 0.000 1.128 71 N HN 0.844 nan 8.380 nan 0.000 0.448 72 G N -0.685 108.089 108.800 -0.043 0.000 2.320 72 G HA2 0.349 4.310 3.960 0.001 0.000 0.296 72 G HA3 0.349 4.310 3.960 0.001 0.000 0.296 72 G C -1.796 173.074 174.900 -0.049 0.000 1.306 72 G CA -0.809 44.265 45.100 -0.043 0.000 0.836 72 G HN 0.361 nan 8.290 nan 0.000 0.517 73 L N 0.853 122.049 121.223 -0.045 0.000 2.295 73 L HA 0.576 4.917 4.340 0.001 0.000 0.285 73 L C 1.707 178.549 176.870 -0.045 0.000 1.035 73 L CA -0.399 54.414 54.840 -0.045 0.000 0.806 73 L CB 1.804 43.839 42.059 -0.039 0.000 1.214 73 L HN 0.835 nan 8.230 nan 0.000 0.426 74 A N 1.834 124.620 122.820 -0.057 0.000 1.933 74 A HA -0.179 4.142 4.320 0.001 0.000 0.218 74 A C 2.181 179.730 177.584 -0.058 0.000 1.175 74 A CA 1.752 53.745 52.037 -0.073 0.000 0.628 74 A CB -0.844 18.081 19.000 -0.126 0.000 0.814 74 A HN 1.013 nan 8.150 nan 0.000 0.444 75 C N -0.720 118.553 119.300 -0.045 0.000 2.437 75 C HA 0.221 4.682 4.460 0.001 0.000 0.283 75 C C 1.856 176.831 174.990 -0.025 0.000 1.424 75 C CA 0.584 59.584 59.018 -0.031 0.000 1.782 75 C CB -1.556 26.173 27.740 -0.018 0.000 1.833 75 C HN 0.700 nan 8.230 nan 0.000 0.532 76 I N -1.779 118.776 120.570 -0.025 0.000 4.050 76 I HA 0.287 4.458 4.170 0.001 0.000 0.327 76 I C -0.318 175.787 176.117 -0.019 0.000 1.473 76 I CA -0.062 61.226 61.300 -0.020 0.000 1.124 76 I CB -0.274 37.713 38.000 -0.020 0.000 1.129 76 I HN -0.023 nan 8.210 nan 0.000 0.428 77 T N 5.405 119.946 114.554 -0.022 0.000 2.762 77 T HA 0.386 4.737 4.350 0.001 0.000 0.303 77 T C -2.499 172.196 174.700 -0.009 0.000 0.977 77 T CA -1.085 61.005 62.100 -0.016 0.000 0.961 77 T CB 0.700 69.557 68.868 -0.018 0.000 0.944 77 T HN 0.114 nan 8.240 nan 0.000 0.481 78 P HA 0.211 nan 4.420 nan 0.000 0.271 78 P C 1.077 178.381 177.300 0.006 0.000 1.218 78 P CA -0.613 62.487 63.100 -0.001 0.000 0.780 78 P CB 0.605 32.303 31.700 -0.003 0.000 0.901 79 I N 1.793 122.373 120.570 0.016 0.000 2.248 79 I HA -0.246 3.925 4.170 0.001 0.000 0.248 79 I C 2.162 178.278 176.117 -0.002 0.000 1.107 79 I CA 2.292 63.605 61.300 0.022 0.000 1.373 79 I CB -1.704 36.318 38.000 0.038 0.000 1.055 79 I HN 0.409 nan 8.210 nan 0.000 0.418 80 S N 1.098 116.796 115.700 -0.004 0.000 2.442 80 S HA -0.050 4.421 4.470 0.001 0.000 0.236 80 S C 2.005 176.597 174.600 -0.013 0.000 1.007 80 S CA 0.862 59.056 58.200 -0.011 0.000 0.965 80 S CB -0.393 62.803 63.200 -0.007 0.000 0.773 80 S HN 0.403 nan 8.310 nan 0.000 0.504 81 A N 0.516 123.330 122.820 -0.009 0.000 2.208 81 A HA 0.499 4.820 4.320 0.001 0.000 0.209 81 A C 1.905 179.482 177.584 -0.012 0.000 1.161 81 A CA 0.325 52.356 52.037 -0.010 0.000 0.782 81 A CB -0.337 18.658 19.000 -0.008 0.000 0.816 81 A HN 0.574 nan 8.150 nan 0.000 0.477 82 L N -1.550 119.664 121.223 -0.015 0.000 2.749 82 L HA 0.203 4.544 4.340 0.001 0.000 0.242 82 L C 0.363 177.209 176.870 -0.041 0.000 1.103 82 L CA -0.261 54.568 54.840 -0.019 0.000 0.906 82 L CB 0.046 42.102 42.059 -0.006 0.000 1.228 82 L HN 0.187 nan 8.230 nan 0.000 0.517 83 N N 1.608 120.279 118.700 -0.049 0.000 2.458 83 N HA 0.210 4.951 4.740 0.001 0.000 0.270 83 N C -0.940 174.538 175.510 -0.053 0.000 1.102 83 N CA 0.287 53.294 53.050 -0.072 0.000 0.967 83 N CB 0.671 39.114 38.487 -0.073 0.000 1.078 83 N HN 0.079 nan 8.380 nan 0.000 0.471 84 Q N 2.991 122.757 119.800 -0.058 0.000 2.304 84 Q HA 0.425 4.766 4.340 0.001 0.000 0.270 84 Q C -2.355 173.620 176.000 -0.041 0.000 1.035 84 Q CA -1.851 53.928 55.803 -0.040 0.000 0.781 84 Q CB 2.015 30.734 28.738 -0.030 0.000 1.261 84 Q HN 0.473 nan 8.270 nan 0.000 0.444 85 P HA -0.125 nan 4.420 nan 0.000 0.257 85 P C 0.730 178.013 177.300 -0.028 0.000 1.153 85 P CA 1.493 64.575 63.100 -0.029 0.000 0.762 85 P CB 0.208 31.896 31.700 -0.021 0.000 0.743 86 G N 1.286 110.068 108.800 -0.031 0.000 2.180 86 G HA2 -0.307 3.654 3.960 0.001 0.000 0.263 86 G HA3 -0.307 3.654 3.960 0.001 0.000 0.263 86 G C 0.233 175.117 174.900 -0.027 0.000 0.989 86 G CA 0.618 45.702 45.100 -0.026 0.000 0.692 86 G HN 0.575 nan 8.290 nan 0.000 0.526 87 K N -0.063 120.316 120.400 -0.036 0.000 2.221 87 K HA 0.694 5.015 4.320 0.001 0.000 0.243 87 K C 0.376 176.942 176.600 -0.057 0.000 0.968 87 K CA -0.676 55.590 56.287 -0.035 0.000 0.846 87 K CB 1.071 33.555 32.500 -0.027 0.000 1.141 87 K HN 0.197 nan 8.250 nan 0.000 0.434 88 K N 1.260 121.634 120.400 -0.044 0.000 2.118 88 K HA 0.406 4.727 4.320 0.001 0.000 0.264 88 K C -0.255 176.303 176.600 -0.070 0.000 1.000 88 K CA -0.455 55.792 56.287 -0.065 0.000 0.929 88 K CB 0.826 33.322 32.500 -0.007 0.000 1.021 88 K HN 0.396 nan 8.250 nan 0.000 0.463 89 I N 2.436 122.923 120.570 -0.137 0.000 2.379 89 I HA 0.051 4.222 4.170 0.001 0.000 0.290 89 I C -0.551 175.613 176.117 0.078 0.000 1.063 89 I CA -0.560 60.701 61.300 -0.065 0.000 1.351 89 I CB 0.811 38.706 38.000 -0.176 0.000 1.410 89 I HN 0.150 nan 8.210 nan 0.000 0.505 90 V N 8.361 128.318 119.914 0.072 0.000 2.370 90 V HA 0.423 4.543 4.120 0.001 0.000 0.279 90 V C 0.035 176.185 176.094 0.092 0.000 1.029 90 V CA -0.393 61.964 62.300 0.096 0.000 0.870 90 V CB 1.314 33.179 31.823 0.069 0.000 0.984 90 V HN 0.466 nan 8.190 nan 0.000 0.451 91 I N 5.959 126.595 120.570 0.111 0.000 2.418 91 I HA 0.621 4.792 4.170 0.001 0.000 0.287 91 I C 0.057 176.220 176.117 0.076 0.000 1.008 91 I CA -0.340 60.999 61.300 0.066 0.000 1.104 91 I CB 1.643 39.666 38.000 0.037 0.000 1.264 91 I HN 0.546 nan 8.210 nan 0.000 0.438 92 R N 5.554 126.062 120.500 0.013 0.000 2.836 92 R HA 0.585 4.926 4.340 0.001 0.000 0.269 92 R C -2.794 173.398 176.300 -0.181 0.000 1.010 92 R CA -1.901 54.159 56.100 -0.066 0.000 0.930 92 R CB 1.823 32.091 30.300 -0.053 0.000 1.218 92 R HN 0.208 nan 8.270 nan 0.000 0.473 93 P HA 0.080 nan 4.420 nan 0.000 0.272 93 P C -0.396 176.774 177.300 -0.216 0.000 1.223 93 P CA -0.342 62.588 63.100 -0.284 0.000 0.784 93 P CB 0.434 31.895 31.700 -0.399 0.000 0.923 94 L N 2.935 124.069 121.223 -0.149 0.000 2.593 94 L HA 0.009 4.350 4.340 0.001 0.000 0.287 94 L C -1.805 174.993 176.870 -0.120 0.000 1.243 94 L CA -1.090 53.683 54.840 -0.111 0.000 0.890 94 L CB -0.772 41.219 42.059 -0.114 0.000 1.134 94 L HN 0.276 nan 8.230 nan 0.000 0.502 95 P HA 0.132 nan 4.420 nan 0.000 0.272 95 P C 0.783 177.987 177.300 -0.160 0.000 1.223 95 P CA 0.349 63.342 63.100 -0.179 0.000 0.784 95 P CB 1.045 32.630 31.700 -0.192 0.000 0.923 96 G N 0.455 109.060 108.800 -0.326 0.000 2.267 96 G HA2 -0.235 3.726 3.960 0.001 0.000 0.257 96 G HA3 -0.235 3.726 3.960 0.001 0.000 0.257 96 G C -0.094 174.778 174.900 -0.046 0.000 0.998 96 G CA -0.074 44.882 45.100 -0.239 0.000 0.620 96 G HN 0.453 nan 8.290 nan 0.000 0.529 97 L N 1.418 122.622 121.223 -0.031 0.000 2.360 97 L HA 0.526 4.866 4.340 0.001 0.000 0.271 97 L C -1.819 175.026 176.870 -0.043 0.000 1.057 97 L CA -2.282 52.556 54.840 -0.005 0.000 0.803 97 L CB 1.032 43.093 42.059 0.002 0.000 1.207 97 L HN -0.112 nan 8.230 nan 0.000 0.445 98 P HA 0.067 nan 4.420 nan 0.000 0.268 98 P C -0.888 176.397 177.300 -0.025 0.000 1.205 98 P CA -0.248 62.837 63.100 -0.025 0.000 0.771 98 P CB 0.615 32.318 31.700 0.004 0.000 0.858 99 V N 4.909 124.801 119.914 -0.038 0.000 2.406 99 V HA 0.130 4.251 4.120 0.001 0.000 0.272 99 V C 1.684 177.841 176.094 0.104 0.000 1.043 99 V CA 0.049 62.351 62.300 0.003 0.000 0.915 99 V CB 0.632 32.445 31.823 -0.017 0.000 0.988 99 V HN 0.535 nan 8.190 nan 0.000 0.466 100 I N 3.215 123.857 120.570 0.119 0.000 2.235 100 I HA 0.064 4.235 4.170 0.001 0.000 0.241 100 I C 1.135 177.390 176.117 0.230 0.000 1.085 100 I CA 0.935 62.326 61.300 0.152 0.000 1.378 100 I CB 0.134 38.192 38.000 0.096 0.000 1.076 100 I HN 0.655 nan 8.210 nan 0.000 0.415 101 R N 0.300 120.931 120.500 0.217 0.000 2.633 101 R HA 0.163 4.504 4.340 0.001 0.000 0.255 101 R C -0.643 175.788 176.300 0.218 0.000 1.106 101 R CA -0.358 55.870 56.100 0.213 0.000 0.959 101 R CB 0.729 31.083 30.300 0.091 0.000 1.259 101 R HN 0.049 nan 8.270 nan 0.000 0.453 102 D N 2.107 122.674 120.400 0.278 0.000 4.056 102 D HA -0.318 4.323 4.640 0.001 0.000 0.169 102 D C 0.574 177.037 176.300 0.272 0.000 0.744 102 D CA 2.524 56.696 54.000 0.287 0.000 1.006 102 D CB -0.550 40.364 40.800 0.190 0.000 0.448 102 D HN 0.560 nan 8.370 nan 0.000 0.412 103 L N 0.565 121.896 121.223 0.180 0.000 2.791 103 L HA 0.259 4.599 4.340 0.001 0.000 0.239 103 L C -0.034 176.871 176.870 0.059 0.000 1.203 103 L CA -0.225 54.671 54.840 0.093 0.000 1.002 103 L CB 0.533 42.654 42.059 0.104 0.000 1.295 103 L HN -0.044 nan 8.230 nan 0.000 0.504 104 V N 1.267 121.225 119.914 0.073 0.000 2.347 104 V HA 0.301 4.422 4.120 0.001 0.000 0.280 104 V C 0.269 176.381 176.094 0.029 0.000 1.021 104 V CA -0.776 61.553 62.300 0.049 0.000 0.847 104 V CB 1.677 33.532 31.823 0.055 0.000 0.990 104 V HN 0.073 nan 8.190 nan 0.000 0.444 105 V N 1.161 121.072 119.914 -0.006 0.000 2.713 105 V HA 0.647 4.768 4.120 0.001 0.000 0.307 105 V C -0.183 175.908 176.094 -0.006 0.000 1.052 105 V CA -0.787 61.500 62.300 -0.022 0.000 0.967 105 V CB 1.956 33.738 31.823 -0.068 0.000 1.019 105 V HN 0.735 nan 8.190 nan 0.000 0.459 106 D N 3.466 123.869 120.400 0.004 0.000 2.336 106 D HA 0.276 4.916 4.640 0.001 0.000 0.249 106 D C 0.556 176.847 176.300 -0.014 0.000 1.213 106 D CA -0.258 53.756 54.000 0.023 0.000 0.870 106 D CB 1.242 42.066 40.800 0.040 0.000 1.076 106 D HN 0.563 nan 8.370 nan 0.000 0.483 107 M N 2.865 122.432 119.600 -0.055 0.000 2.494 107 M HA 0.143 4.623 4.480 0.001 0.000 0.232 107 M C 1.817 177.954 176.300 -0.272 0.000 1.137 107 M CA -0.064 55.076 55.300 -0.267 0.000 1.012 107 M CB 0.146 32.407 32.600 -0.565 0.000 1.567 107 M HN 0.523 nan 8.290 nan 0.000 0.486 108 G N 0.918 109.722 108.800 0.006 0.000 2.513 108 G HA2 -0.314 3.647 3.960 0.001 0.000 0.219 108 G HA3 -0.314 3.647 3.960 0.001 0.000 0.219 108 G C 1.375 176.346 174.900 0.119 0.000 1.160 108 G CA 1.208 46.388 45.100 0.134 0.000 0.767 108 G HN 0.404 nan 8.290 nan 0.000 0.571 109 Q N -0.414 119.449 119.800 0.104 0.000 2.167 109 Q HA 0.013 4.354 4.340 0.001 0.000 0.202 109 Q C 2.049 178.186 176.000 0.228 0.000 0.970 109 Q CA 1.029 56.916 55.803 0.139 0.000 0.855 109 Q CB -0.541 28.254 28.738 0.096 0.000 0.911 109 Q HN 0.456 nan 8.270 nan 0.000 0.438 110 F N -0.536 119.438 119.950 0.039 0.000 2.134 110 F HA -0.234 4.294 4.527 0.001 0.000 0.299 110 F C 1.182 176.984 175.800 0.004 0.000 1.097 110 F CA 1.495 59.481 58.000 -0.025 0.000 1.264 110 F CB -0.257 38.583 39.000 -0.265 0.000 1.001 110 F HN 0.137 nan 8.300 nan 0.000 0.479 111 Y N 0.149 120.553 120.300 0.173 0.000 2.263 111 Y HA 0.028 4.579 4.550 0.001 0.000 0.292 111 Y C 2.585 178.544 175.900 0.099 0.000 1.130 111 Y CA 0.492 58.650 58.100 0.097 0.000 1.179 111 Y CB -1.658 36.894 38.460 0.154 0.000 0.998 111 Y HN 0.136 nan 8.280 nan 0.000 0.532 112 A N 0.088 123.047 122.820 0.232 0.000 1.908 112 A HA -0.226 4.095 4.320 0.001 0.000 0.218 112 A C 2.158 179.800 177.584 0.096 0.000 1.181 112 A CA 1.715 53.841 52.037 0.148 0.000 0.627 112 A CB -0.519 18.551 19.000 0.117 0.000 0.818 112 A HN 0.315 nan 8.150 nan 0.000 0.445 113 Q N -1.707 118.137 119.800 0.073 0.000 2.119 113 Q HA -0.157 4.184 4.340 0.001 0.000 0.201 113 Q C 1.892 177.896 176.000 0.007 0.000 0.972 113 Q CA 1.622 57.443 55.803 0.029 0.000 0.847 113 Q CB -0.724 28.042 28.738 0.046 0.000 0.903 113 Q HN 0.839 nan 8.270 nan 0.000 0.433 114 Y N 2.135 122.337 120.300 -0.164 0.000 2.165 114 Y HA -0.201 4.350 4.550 0.002 0.000 0.286 114 Y C 1.843 177.705 175.900 -0.063 0.000 1.155 114 Y CA 1.775 59.790 58.100 -0.142 0.000 1.164 114 Y CB 0.020 38.392 38.460 -0.147 0.000 0.978 114 Y HN 0.193 nan 8.280 nan 0.000 0.513 115 E N -0.214 119.967 120.200 -0.032 0.000 2.150 115 E HA -0.188 4.163 4.350 0.001 0.000 0.193 115 E C 2.104 178.635 176.600 -0.115 0.000 0.985 115 E CA 1.011 57.351 56.400 -0.101 0.000 0.814 115 E CB -0.122 29.598 29.700 0.034 0.000 0.752 115 E HN 0.451 nan 8.360 nan 0.000 0.466 116 K N 0.718 121.080 120.400 -0.063 0.000 2.152 116 K HA -0.164 4.157 4.320 0.001 0.000 0.206 116 K C 1.853 178.390 176.600 -0.105 0.000 1.048 116 K CA 1.258 57.512 56.287 -0.055 0.000 0.933 116 K CB -0.183 32.306 32.500 -0.017 0.000 0.721 116 K HN 0.202 nan 8.250 nan 0.000 0.447 117 I N -1.217 119.259 120.570 -0.157 0.000 3.810 117 I HA 0.090 4.261 4.170 0.001 0.000 0.322 117 I C -0.789 175.132 176.117 -0.326 0.000 1.288 117 I CA -0.081 61.114 61.300 -0.175 0.000 1.143 117 I CB -0.399 37.533 38.000 -0.112 0.000 1.012 117 I HN -0.063 nan 8.210 nan 0.000 0.423 118 K N 1.053 121.181 120.400 -0.455 0.000 4.361 118 K HA -0.105 4.216 4.320 0.001 0.000 0.294 118 K C -2.232 173.565 176.600 -1.339 0.000 0.970 118 K CA 0.465 56.219 56.287 -0.888 0.000 0.913 118 K CB -1.121 30.980 32.500 -0.665 0.000 1.583 118 K HN 0.364 nan 8.250 nan 0.000 0.438 119 P HA 0.082 nan 4.420 nan 0.000 0.225 119 P C -1.305 175.390 177.300 -1.009 0.000 1.830 119 P CA 0.101 62.654 63.100 -0.912 0.000 1.051 119 P CB -0.386 30.858 31.700 -0.760 0.000 1.929 120 Y N -1.039 118.439 120.300 -1.369 0.000 2.604 120 Y HA 0.416 4.967 4.550 0.001 0.000 0.331 120 Y C -0.727 174.673 175.900 -0.832 0.000 1.158 120 Y CA -2.069 55.543 58.100 -0.814 0.000 1.056 120 Y CB 0.259 38.516 38.460 -0.337 0.000 1.330 120 Y HN -0.168 nan 8.280 nan 0.000 0.457 121 L N 2.988 124.167 121.223 -0.075 0.000 2.513 121 L HA 0.275 4.616 4.340 0.001 0.000 0.272 121 L C -0.818 176.056 176.870 0.007 0.000 1.187 121 L CA 0.460 55.323 54.840 0.038 0.000 0.895 121 L CB 0.009 42.154 42.059 0.143 0.000 1.147 121 L HN 0.654 nan 8.230 nan 0.000 0.483 122 L N 6.358 127.564 121.223 -0.028 0.000 2.318 122 L HA 0.462 4.802 4.340 0.001 0.000 0.277 122 L C -0.308 176.557 176.870 -0.008 0.000 1.008 122 L CA -0.314 54.521 54.840 -0.008 0.000 0.846 122 L CB 0.992 43.030 42.059 -0.036 0.000 1.220 122 L HN 0.643 nan 8.230 nan 0.000 0.423 123 N N 2.292 120.995 118.700 0.006 0.000 2.410 123 N HA 0.100 4.841 4.740 0.001 0.000 0.287 123 N C 0.212 175.733 175.510 0.018 0.000 1.044 123 N CA -0.433 52.618 53.050 0.002 0.000 0.881 123 N CB 1.720 40.213 38.487 0.010 0.000 1.405 123 N HN 0.610 nan 8.380 nan 0.000 0.490 124 N N 3.114 121.821 118.700 0.012 0.000 2.515 124 N HA 0.059 4.800 4.740 0.001 0.000 0.185 124 N C 1.182 176.706 175.510 0.023 0.000 1.109 124 N CA 1.136 54.194 53.050 0.014 0.000 0.903 124 N CB -0.066 38.425 38.487 0.008 0.000 0.969 124 N HN 0.810 nan 8.380 nan 0.000 0.450 125 G N -1.088 107.736 108.800 0.041 0.000 2.225 125 G HA2 -0.321 3.639 3.960 0.001 0.000 0.254 125 G HA3 -0.321 3.639 3.960 0.001 0.000 0.254 125 G C -0.277 174.647 174.900 0.039 0.000 0.988 125 G CA 0.255 45.383 45.100 0.046 0.000 0.625 125 G HN 0.533 nan 8.290 nan 0.000 0.527 126 Q N 0.541 120.360 119.800 0.033 0.000 2.352 126 Q HA 0.425 4.766 4.340 0.001 0.000 0.260 126 Q C 0.456 176.477 176.000 0.035 0.000 0.976 126 Q CA -0.036 55.783 55.803 0.026 0.000 0.881 126 Q CB 0.320 29.069 28.738 0.018 0.000 1.235 126 Q HN 0.408 nan 8.270 nan 0.000 0.419 127 N N 0.363 119.080 118.700 0.028 0.000 2.746 127 N HA -0.101 4.640 4.740 0.001 0.000 0.250 127 N C -2.519 173.018 175.510 0.046 0.000 1.055 127 N CA 0.279 53.347 53.050 0.031 0.000 0.699 127 N CB -1.368 37.138 38.487 0.032 0.000 0.919 127 N HN 0.504 nan 8.380 nan 0.000 0.548 128 P HA 0.248 nan 4.420 nan 0.000 0.269 128 P C -2.016 175.279 177.300 -0.009 0.000 1.209 128 P CA -0.579 62.532 63.100 0.018 0.000 0.776 128 P CB 0.155 31.852 31.700 -0.006 0.000 0.876 129 P HA 0.188 nan 4.420 nan 0.000 0.276 129 P C 0.500 177.757 177.300 -0.072 0.000 1.244 129 P CA -0.448 62.614 63.100 -0.063 0.000 0.801 129 P CB 0.717 32.343 31.700 -0.123 0.000 1.006 130 A N 2.329 125.121 122.820 -0.047 0.000 1.933 130 A HA -0.145 4.176 4.320 0.001 0.000 0.218 130 A C 1.666 179.217 177.584 -0.055 0.000 1.175 130 A CA 1.393 53.405 52.037 -0.042 0.000 0.628 130 A CB -0.405 18.579 19.000 -0.027 0.000 0.814 130 A HN 0.629 nan 8.150 nan 0.000 0.444 131 R N -1.505 118.954 120.500 -0.068 0.000 2.755 131 R HA 0.216 4.556 4.340 0.001 0.000 0.099 131 R C -0.410 175.825 176.300 -0.109 0.000 0.950 131 R CA -0.202 55.855 56.100 -0.071 0.000 0.769 131 R CB -0.046 30.227 30.300 -0.045 0.000 0.657 131 R HN 0.423 nan 8.270 nan 0.000 0.357 132 E N 3.244 123.395 120.200 -0.082 0.000 2.390 132 E HA 0.042 4.393 4.350 0.001 0.000 0.261 132 E C -0.711 175.829 176.600 -0.100 0.000 1.076 132 E CA -0.077 56.268 56.400 -0.093 0.000 0.905 132 E CB 0.381 30.063 29.700 -0.030 0.000 0.984 132 E HN 0.308 nan 8.360 nan 0.000 0.427 133 H N 1.624 120.688 119.070 -0.010 0.000 3.094 133 H HA 0.024 4.581 4.556 0.001 0.000 0.320 133 H C 0.106 175.424 175.328 -0.016 0.000 1.000 133 H CA 0.332 56.374 56.048 -0.011 0.000 1.413 133 H CB 0.195 29.951 29.762 -0.010 0.000 1.405 133 H HN 0.313 nan 8.280 nan 0.000 0.586 134 L N 3.688 124.972 121.223 0.101 0.000 2.361 134 L HA 0.142 4.483 4.340 0.001 0.000 0.278 134 L C 0.729 177.622 176.870 0.037 0.000 1.113 134 L CA 0.324 55.193 54.840 0.048 0.000 0.849 134 L CB 0.346 42.421 42.059 0.027 0.000 1.155 134 L HN 0.467 nan 8.230 nan 0.000 0.452 135 Q N 4.178 123.987 119.800 0.015 0.000 2.303 135 Q HA 0.356 4.697 4.340 0.001 0.000 0.267 135 Q C -0.791 175.199 176.000 -0.017 0.000 1.011 135 Q CA -0.883 54.916 55.803 -0.008 0.000 0.740 135 Q CB 1.460 30.184 28.738 -0.022 0.000 1.250 135 Q HN 0.489 nan 8.270 nan 0.000 0.458 136 M N 3.849 123.438 119.600 -0.018 0.000 2.250 136 M HA 0.117 4.598 4.480 0.001 0.000 0.325 136 M C -1.725 174.560 176.300 -0.025 0.000 1.084 136 M CA -1.828 53.462 55.300 -0.018 0.000 1.161 136 M CB -0.394 32.197 32.600 -0.015 0.000 1.481 136 M HN 0.423 nan 8.290 nan 0.000 0.449 137 P HA -0.190 nan 4.420 nan 0.000 0.216 137 P C 1.240 178.525 177.300 -0.025 0.000 1.153 137 P CA 1.433 64.519 63.100 -0.023 0.000 0.858 137 P CB 0.002 31.693 31.700 -0.015 0.000 0.789 138 E N -0.004 120.183 120.200 -0.021 0.000 2.118 138 E HA -0.258 4.093 4.350 0.001 0.000 0.195 138 E C 1.881 178.461 176.600 -0.033 0.000 0.992 138 E CA 1.284 57.670 56.400 -0.022 0.000 0.804 138 E CB -0.344 29.345 29.700 -0.017 0.000 0.741 138 E HN 0.302 nan 8.360 nan 0.000 0.458 139 Q N -0.513 119.264 119.800 -0.039 0.000 2.187 139 Q HA -0.081 4.260 4.340 0.001 0.000 0.199 139 Q C 2.183 178.142 176.000 -0.070 0.000 0.957 139 Q CA 1.029 56.799 55.803 -0.055 0.000 0.857 139 Q CB -0.005 28.702 28.738 -0.052 0.000 0.929 139 Q HN 0.035 nan 8.270 nan 0.000 0.453 140 R N 1.701 122.163 120.500 -0.064 0.000 2.092 140 R HA -0.114 4.227 4.340 0.001 0.000 0.231 140 R C 1.481 177.736 176.300 -0.075 0.000 1.119 140 R CA 1.556 57.606 56.100 -0.083 0.000 0.970 140 R CB -0.135 30.118 30.300 -0.078 0.000 0.864 140 R HN 0.232 nan 8.270 nan 0.000 0.440 141 E N 0.359 120.531 120.200 -0.047 0.000 2.160 141 E HA -0.189 4.162 4.350 0.001 0.000 0.195 141 E C 1.555 178.139 176.600 -0.026 0.000 0.991 141 E CA 1.350 57.736 56.400 -0.024 0.000 0.810 141 E CB 0.005 29.698 29.700 -0.012 0.000 0.742 141 E HN 0.329 nan 8.360 nan 0.000 0.466 142 K N 0.199 120.566 120.400 -0.054 0.000 2.360 142 K HA -0.141 4.179 4.320 0.001 0.000 0.201 142 K C 1.772 178.318 176.600 -0.090 0.000 1.046 142 K CA 0.743 56.984 56.287 -0.077 0.000 0.940 142 K CB -0.012 32.416 32.500 -0.119 0.000 0.748 142 K HN 0.262 nan 8.250 nan 0.000 0.465 143 L N 0.502 121.677 121.223 -0.080 0.000 2.477 143 L HA 0.037 4.378 4.340 0.001 0.000 0.220 143 L C 0.174 177.103 176.870 0.097 0.000 1.106 143 L CA -0.048 54.754 54.840 -0.062 0.000 0.851 143 L CB -0.107 41.863 42.059 -0.148 0.000 0.994 143 L HN 0.011 nan 8.230 nan 0.000 0.462 144 D N 1.030 121.491 120.400 0.101 0.000 2.458 144 D HA 0.240 4.880 4.640 0.001 0.000 0.243 144 D C 1.221 177.586 176.300 0.109 0.000 1.146 144 D CA 1.382 55.482 54.000 0.167 0.000 0.877 144 D CB 1.275 42.138 40.800 0.106 0.000 1.176 144 D HN 0.277 nan 8.370 nan 0.000 0.461 145 G N 1.575 110.419 108.800 0.073 0.000 2.195 145 G HA2 -0.272 3.689 3.960 0.001 0.000 0.246 145 G HA3 -0.272 3.689 3.960 0.001 0.000 0.246 145 G C 0.898 175.819 174.900 0.036 0.000 0.984 145 G CA 0.443 45.563 45.100 0.034 0.000 0.633 145 G HN 0.488 nan 8.290 nan 0.000 0.525 146 L N -1.299 119.962 121.223 0.062 0.000 2.586 146 L HA 0.257 4.598 4.340 0.001 0.000 0.204 146 L C 2.316 179.207 176.870 0.035 0.000 1.053 146 L CA 0.777 55.647 54.840 0.051 0.000 0.856 146 L CB -0.522 41.559 42.059 0.037 0.000 1.192 146 L HN 0.346 nan 8.230 nan 0.000 0.484 147 Y N 0.410 120.669 120.300 -0.070 0.000 2.544 147 Y HA 0.113 4.664 4.550 0.001 0.000 0.286 147 Y C 1.637 177.519 175.900 -0.031 0.000 1.141 147 Y CA 0.254 58.311 58.100 -0.072 0.000 1.299 147 Y CB -0.519 37.888 38.460 -0.089 0.000 1.030 147 Y HN 0.069 nan 8.280 nan 0.000 0.543 148 E N 0.484 120.302 120.200 -0.636 0.000 2.511 148 E HA -0.008 4.342 4.350 0.001 0.000 0.196 148 E C 0.535 176.989 176.600 -0.243 0.000 1.066 148 E CA 0.199 56.252 56.400 -0.579 0.000 0.871 148 E CB -0.321 29.081 29.700 -0.496 0.000 0.863 148 E HN 0.450 nan 8.360 nan 0.000 0.520 149 C N 1.571 120.787 119.300 -0.140 0.000 2.596 149 C HA 0.044 4.505 4.460 0.001 0.000 0.414 149 C C 1.640 176.598 174.990 -0.054 0.000 1.396 149 C CA -0.408 58.568 59.018 -0.069 0.000 1.698 149 C CB -0.847 26.877 27.740 -0.026 0.000 2.572 149 C HN 0.612 nan 8.230 nan 0.000 0.604 150 I N 4.557 125.101 120.570 -0.043 0.000 3.861 150 I HA 0.254 4.425 4.170 0.001 0.000 0.329 150 I C 0.676 176.793 176.117 -0.000 0.000 1.321 150 I CA -0.115 61.169 61.300 -0.027 0.000 1.126 150 I CB -0.469 37.511 38.000 -0.033 0.000 1.018 150 I HN 0.782 nan 8.210 nan 0.000 0.407 151 L N 1.177 122.413 121.223 0.022 0.000 3.742 151 L HA -0.285 4.055 4.340 0.001 0.000 0.431 151 L C 1.747 178.661 176.870 0.072 0.000 1.220 151 L CA 0.356 55.278 54.840 0.137 0.000 0.863 151 L CB -2.219 39.917 42.059 0.128 0.000 1.751 151 L HN 0.823 nan 8.230 nan 0.000 0.922 152 C N -2.040 117.227 119.300 -0.054 0.000 2.514 152 C HA 0.560 5.021 4.460 0.001 0.000 0.271 152 C C 2.168 176.931 174.990 -0.379 0.000 1.399 152 C CA 0.294 59.219 59.018 -0.155 0.000 1.765 152 C CB -0.032 27.642 27.740 -0.109 0.000 1.893 152 C HN 1.479 nan 8.230 nan 0.000 0.531 153 A N -1.085 121.393 122.820 -0.570 0.000 3.172 153 A HA -0.292 4.029 4.320 0.001 0.000 0.263 153 A C 1.513 178.842 177.584 -0.425 0.000 1.215 153 A CA 1.130 52.615 52.037 -0.920 0.000 1.065 153 A CB -2.676 15.400 19.000 -1.538 0.000 1.148 153 A HN 0.831 nan 8.150 nan 0.000 0.904 154 C N -0.589 118.560 119.300 -0.253 0.000 2.401 154 C HA -0.285 4.176 4.460 0.001 0.000 0.276 154 C C 2.994 177.906 174.990 -0.131 0.000 1.233 154 C CA 1.832 60.757 59.018 -0.155 0.000 1.753 154 C CB -1.887 25.789 27.740 -0.106 0.000 2.029 154 C HN 1.217 nan 8.230 nan 0.000 0.478 155 C N -0.167 119.056 119.300 -0.127 0.000 2.473 155 C HA -0.042 4.419 4.460 0.001 0.000 0.279 155 C C 2.829 177.723 174.990 -0.161 0.000 1.250 155 C CA 1.340 60.291 59.018 -0.112 0.000 1.713 155 C CB -1.566 26.124 27.740 -0.083 0.000 2.066 155 C HN 0.546 nan 8.230 nan 0.000 0.474 156 S N 1.732 117.296 115.700 -0.227 0.000 2.382 156 S HA -0.141 4.330 4.470 0.001 0.000 0.228 156 S C 1.938 176.348 174.600 -0.316 0.000 1.027 156 S CA 2.105 60.033 58.200 -0.453 0.000 0.991 156 S CB -0.866 61.855 63.200 -0.798 0.000 0.823 156 S HN 0.924 nan 8.310 nan 0.000 0.469 157 T N -0.203 114.265 114.554 -0.143 0.000 3.160 157 T HA 0.084 4.435 4.350 0.001 0.000 0.257 157 T C 1.401 176.291 174.700 0.316 0.000 1.147 157 T CA 0.850 63.051 62.100 0.168 0.000 1.064 157 T CB -0.161 68.739 68.868 0.054 0.000 0.949 157 T HN 0.400 nan 8.240 nan 0.000 0.526 158 S N -0.694 115.028 115.700 0.036 0.000 2.559 158 S HA 0.237 4.708 4.470 0.001 0.000 0.226 158 S C 0.584 174.938 174.600 -0.410 0.000 1.000 158 S CA -0.649 57.551 58.200 0.000 0.000 0.948 158 S CB -0.629 62.570 63.200 -0.001 0.000 0.870 158 S HN 0.551 nan 8.310 nan 0.000 0.497 159 C N 3.573 122.542 119.300 -0.552 0.000 2.281 159 C HA 0.616 5.076 4.460 0.001 0.000 0.336 159 C C -1.256 173.035 174.990 -1.166 0.000 1.217 159 C CA -1.906 56.743 59.018 -0.615 0.000 1.730 159 C CB 0.617 28.246 27.740 -0.184 0.000 2.338 159 C HN 0.327 nan 8.230 nan 0.000 0.521 160 P HA -0.114 nan 4.420 nan 0.000 0.216 160 P C 1.810 178.543 177.300 -0.945 0.000 1.150 160 P CA 1.581 63.929 63.100 -1.254 0.000 0.843 160 P CB 0.138 31.526 31.700 -0.520 0.000 0.787 161 S N -1.527 113.916 115.700 -0.428 0.000 2.370 161 S HA -0.170 4.300 4.470 0.001 0.000 0.226 161 S C 1.623 176.254 174.600 0.052 0.000 1.033 161 S CA 1.030 59.108 58.200 -0.203 0.000 1.011 161 S CB -1.123 61.806 63.200 -0.453 0.000 0.852 161 S HN 0.107 nan 8.310 nan 0.000 0.457 162 F N 1.272 121.241 119.950 0.033 0.000 2.186 162 F HA -0.097 4.431 4.527 0.002 0.000 0.299 162 F C 1.773 177.624 175.800 0.084 0.000 1.090 162 F CA 1.153 59.251 58.000 0.163 0.000 1.307 162 F CB -0.276 38.766 39.000 0.070 0.000 1.019 162 F HN 0.252 nan 8.300 nan 0.000 0.489 163 W N -0.172 120.995 121.300 -0.223 0.000 2.335 163 W HA -0.211 4.450 4.660 0.001 0.000 0.311 163 W C 2.280 178.670 176.519 -0.215 0.000 1.213 163 W CA 0.945 58.038 57.345 -0.420 0.000 1.274 163 W CB -1.887 27.029 29.460 -0.907 0.000 1.148 163 W HN 0.210 nan 8.180 nan 0.000 0.498 164 W N -0.631 120.818 121.300 0.247 0.000 2.518 164 W HA -0.034 4.627 4.660 0.002 0.000 0.273 164 W C 0.720 177.292 176.519 0.087 0.000 1.247 164 W CA 0.315 57.749 57.345 0.149 0.000 1.288 164 W CB -0.413 29.125 29.460 0.132 0.000 1.107 164 W HN -0.270 nan 8.180 nan 0.000 0.586 165 N N 0.070 118.917 118.700 0.245 0.000 2.687 165 N HA 0.093 4.834 4.740 0.001 0.000 0.275 165 N C -2.342 173.158 175.510 -0.016 0.000 1.789 165 N CA -0.666 52.473 53.050 0.149 0.000 0.806 165 N CB 0.846 39.504 38.487 0.284 0.000 1.256 165 N HN -0.088 nan 8.380 nan 0.000 0.500 166 P HA -0.056 nan 4.420 nan 0.000 0.234 166 P C 0.437 177.575 177.300 -0.270 0.000 1.167 166 P CA 1.141 63.836 63.100 -0.675 0.000 0.763 166 P CB 0.340 31.617 31.700 -0.705 0.000 0.835 167 D N -1.378 118.958 120.400 -0.106 0.000 2.441 167 D HA 0.037 4.678 4.640 0.001 0.000 0.210 167 D C 1.376 177.666 176.300 -0.016 0.000 1.102 167 D CA 0.238 54.212 54.000 -0.043 0.000 0.840 167 D CB 0.058 40.831 40.800 -0.044 0.000 0.990 167 D HN 0.144 nan 8.370 nan 0.000 0.505 168 K N -0.792 119.617 120.400 0.014 0.000 2.325 168 K HA 0.137 4.458 4.320 0.001 0.000 0.203 168 K C 0.146 176.912 176.600 0.277 0.000 1.128 168 K CA -0.389 55.926 56.287 0.047 0.000 0.931 168 K CB 0.668 33.034 32.500 -0.223 0.000 1.125 168 K HN -0.034 nan 8.250 nan 0.000 0.487 169 F N 2.549 122.599 119.950 0.167 0.000 2.456 169 F HA 0.080 4.607 4.527 0.002 0.000 0.358 169 F C 1.147 177.073 175.800 0.211 0.000 1.095 169 F CA -0.947 57.180 58.000 0.211 0.000 1.216 169 F CB 0.476 39.607 39.000 0.218 0.000 1.125 169 F HN -0.093 nan 8.300 nan 0.000 0.549 170 I N 4.190 124.615 120.570 -0.242 0.000 2.394 170 I HA 0.027 4.198 4.170 0.001 0.000 0.251 170 I C 1.407 177.213 176.117 -0.518 0.000 1.136 170 I CA 1.509 62.639 61.300 -0.283 0.000 1.425 170 I CB -1.862 36.023 38.000 -0.191 0.000 1.079 170 I HN 0.782 nan 8.210 nan 0.000 0.425 171 G N 1.084 109.015 108.800 -1.449 0.000 2.730 171 G HA2 -0.143 3.818 3.960 0.001 0.000 0.686 171 G HA3 -0.143 3.818 3.960 0.001 0.000 0.686 171 G C -1.834 172.730 174.900 -0.561 0.000 1.343 171 G CA -0.244 44.241 45.100 -1.026 0.000 0.826 171 G HN 0.029 nan 8.290 nan 0.000 0.582 172 P HA -0.112 nan 4.420 nan 0.000 0.214 172 P C 2.184 179.412 177.300 -0.120 0.000 1.163 172 P CA 2.993 66.012 63.100 -0.134 0.000 0.883 172 P CB -0.196 31.457 31.700 -0.080 0.000 0.788 173 A N 0.336 123.087 122.820 -0.115 0.000 1.883 173 A HA -0.120 4.201 4.320 0.001 0.000 0.217 173 A C 2.663 180.198 177.584 -0.081 0.000 1.186 173 A CA 2.444 54.450 52.037 -0.053 0.000 0.624 173 A CB -2.010 17.030 19.000 0.067 0.000 0.822 173 A HN 0.303 nan 8.150 nan 0.000 0.444 174 G N -0.352 108.345 108.800 -0.172 0.000 2.446 174 G HA2 -0.181 3.780 3.960 0.001 0.000 0.217 174 G HA3 -0.181 3.780 3.960 0.001 0.000 0.217 174 G C 1.565 176.453 174.900 -0.021 0.000 1.168 174 G CA 1.086 46.143 45.100 -0.071 0.000 0.771 174 G HN 0.436 nan 8.290 nan 0.000 0.551 175 L N -0.311 120.866 121.223 -0.076 0.000 2.093 175 L HA 0.028 4.369 4.340 0.001 0.000 0.208 175 L C 2.701 179.596 176.870 0.042 0.000 1.085 175 L CA 0.374 55.197 54.840 -0.028 0.000 0.755 175 L CB -0.387 41.636 42.059 -0.061 0.000 0.904 175 L HN 0.236 nan 8.230 nan 0.000 0.435 176 L N 0.277 121.519 121.223 0.031 0.000 2.013 176 L HA -0.242 4.098 4.340 0.001 0.000 0.212 176 L C 2.674 179.610 176.870 0.111 0.000 1.073 176 L CA 2.047 56.934 54.840 0.078 0.000 0.753 176 L CB -0.470 41.615 42.059 0.043 0.000 0.890 176 L HN 0.176 nan 8.230 nan 0.000 0.432 177 A N -0.546 122.344 122.820 0.116 0.000 1.877 177 A HA -0.133 4.188 4.320 0.001 0.000 0.216 177 A C 2.464 180.145 177.584 0.162 0.000 1.186 177 A CA 1.828 53.963 52.037 0.163 0.000 0.620 177 A CB -1.251 17.953 19.000 0.341 0.000 0.822 177 A HN 0.603 nan 8.150 nan 0.000 0.443 178 A N -1.602 121.303 122.820 0.141 0.000 1.908 178 A HA -0.172 4.149 4.320 0.001 0.000 0.218 178 A C 2.164 179.851 177.584 0.172 0.000 1.181 178 A CA 1.843 53.964 52.037 0.140 0.000 0.627 178 A CB -0.780 18.265 19.000 0.076 0.000 0.818 178 A HN 0.735 nan 8.150 nan 0.000 0.445 179 Y N 0.941 121.255 120.300 0.023 0.000 2.314 179 Y HA -0.148 4.403 4.550 0.001 0.000 0.293 179 Y C 2.402 178.282 175.900 -0.032 0.000 1.129 179 Y CA 1.622 59.726 58.100 0.008 0.000 1.201 179 Y CB -0.429 38.042 38.460 0.019 0.000 0.999 179 Y HN 0.439 nan 8.280 nan 0.000 0.541 180 R N -0.687 119.730 120.500 -0.137 0.000 2.139 180 R HA -0.208 4.133 4.340 0.001 0.000 0.243 180 R C 1.256 177.264 176.300 -0.487 0.000 1.145 180 R CA 2.369 58.254 56.100 -0.358 0.000 0.976 180 R CB -1.064 29.003 30.300 -0.387 0.000 0.866 180 R HN 0.298 nan 8.270 nan 0.000 0.449 181 F N -0.045 119.830 119.950 -0.125 0.000 2.374 181 F HA 0.231 4.759 4.527 0.002 0.000 0.291 181 F C 1.894 177.608 175.800 -0.144 0.000 1.084 181 F CA 0.263 58.186 58.000 -0.128 0.000 1.413 181 F CB -0.217 38.707 39.000 -0.127 0.000 1.099 181 F HN -0.105 nan 8.300 nan 0.000 0.534 182 L N 0.242 121.479 121.223 0.024 0.000 2.081 182 L HA -0.211 4.130 4.340 0.001 0.000 0.212 182 L C 1.729 178.514 176.870 -0.142 0.000 1.080 182 L CA 1.298 56.127 54.840 -0.019 0.000 0.754 182 L CB -0.575 41.533 42.059 0.083 0.000 0.893 182 L HN 0.216 nan 8.230 nan 0.000 0.433 183 I N -4.549 115.807 120.570 -0.356 0.000 3.976 183 I HA 0.193 4.363 4.170 0.001 0.000 0.337 183 I C 0.407 176.377 176.117 -0.246 0.000 1.359 183 I CA -0.511 60.583 61.300 -0.344 0.000 1.098 183 I CB -0.500 37.173 38.000 -0.545 0.000 1.027 183 I HN -0.104 nan 8.210 nan 0.000 0.394 184 D N 1.886 122.167 120.400 -0.198 0.000 2.358 184 D HA 0.017 4.657 4.640 0.001 0.000 0.258 184 D C 1.547 177.783 176.300 -0.107 0.000 1.223 184 D CA 0.740 54.650 54.000 -0.150 0.000 0.886 184 D CB 1.299 42.025 40.800 -0.123 0.000 1.120 184 D HN 0.350 nan 8.370 nan 0.000 0.482 185 S N 4.175 119.810 115.700 -0.107 0.000 2.440 185 S HA -0.216 4.255 4.470 0.001 0.000 0.240 185 S C 1.507 176.041 174.600 -0.110 0.000 1.014 185 S CA 0.816 58.962 58.200 -0.091 0.000 0.980 185 S CB -0.080 63.075 63.200 -0.075 0.000 0.775 185 S HN 0.562 nan 8.310 nan 0.000 0.499 186 R N 1.087 121.503 120.500 -0.141 0.000 2.299 186 R HA 0.247 4.588 4.340 0.001 0.000 0.197 186 R C 0.237 176.422 176.300 -0.191 0.000 0.971 186 R CA 0.448 56.394 56.100 -0.256 0.000 1.030 186 R CB -0.061 30.037 30.300 -0.336 0.000 0.932 186 R HN 0.493 nan 8.270 nan 0.000 0.477 187 D N 0.809 121.159 120.400 -0.084 0.000 2.274 187 D HA 0.015 4.656 4.640 0.001 0.000 0.239 187 D C 0.388 176.664 176.300 -0.039 0.000 1.104 187 D CA 0.101 54.082 54.000 -0.031 0.000 0.840 187 D CB 1.525 42.353 40.800 0.046 0.000 1.100 187 D HN 0.081 nan 8.370 nan 0.000 0.477 188 T N 0.463 114.996 114.554 -0.035 0.000 3.105 188 T HA 0.132 4.482 4.350 0.001 0.000 0.253 188 T C 0.521 175.212 174.700 -0.016 0.000 1.047 188 T CA -0.278 61.806 62.100 -0.026 0.000 0.944 188 T CB 0.323 69.178 68.868 -0.022 0.000 1.016 188 T HN 0.236 nan 8.240 nan 0.000 0.544 189 E N 1.446 121.637 120.200 -0.016 0.000 2.496 189 E HA 0.184 4.535 4.350 0.001 0.000 0.202 189 E C 1.155 177.750 176.600 -0.008 0.000 1.021 189 E CA -0.067 56.325 56.400 -0.014 0.000 1.015 189 E CB 0.052 29.737 29.700 -0.025 0.000 1.102 189 E HN 0.489 nan 8.360 nan 0.000 0.452 190 T N 1.184 115.736 114.554 -0.002 0.000 2.607 190 T HA -0.187 4.164 4.350 0.001 0.000 0.267 190 T C 1.227 175.936 174.700 0.015 0.000 1.049 190 T CA 1.637 63.742 62.100 0.008 0.000 1.162 190 T CB -0.073 68.799 68.868 0.008 0.000 0.863 190 T HN 0.153 nan 8.240 nan 0.000 0.424 191 D N 0.628 121.037 120.400 0.014 0.000 2.123 191 D HA -0.079 4.562 4.640 0.001 0.000 0.196 191 D C 2.395 178.705 176.300 0.017 0.000 0.992 191 D CA 1.219 55.231 54.000 0.019 0.000 0.833 191 D CB -0.593 40.216 40.800 0.017 0.000 0.954 191 D HN 0.327 nan 8.370 nan 0.000 0.455 192 S N -0.129 115.576 115.700 0.008 0.000 2.368 192 S HA -0.124 4.346 4.470 0.001 0.000 0.224 192 S C 1.916 176.517 174.600 0.002 0.000 1.029 192 S CA 0.825 59.028 58.200 0.005 0.000 0.988 192 S CB 0.068 63.267 63.200 -0.002 0.000 0.838 192 S HN 0.134 nan 8.310 nan 0.000 0.462 193 R N 0.341 120.837 120.500 -0.006 0.000 2.091 193 R HA -0.022 4.318 4.340 0.001 0.000 0.238 193 R C 2.294 178.603 176.300 0.014 0.000 1.136 193 R CA 1.690 57.784 56.100 -0.010 0.000 0.959 193 R CB -0.489 29.803 30.300 -0.012 0.000 0.856 193 R HN 0.422 nan 8.270 nan 0.000 0.437 194 L N 0.415 121.654 121.223 0.028 0.000 2.141 194 L HA -0.157 4.184 4.340 0.001 0.000 0.209 194 L C 1.464 178.364 176.870 0.049 0.000 1.094 194 L CA 0.910 55.776 54.840 0.043 0.000 0.763 194 L CB -0.355 41.735 42.059 0.051 0.000 0.908 194 L HN 0.135 nan 8.230 nan 0.000 0.437 195 D N 0.231 120.654 120.400 0.039 0.000 2.219 195 D HA -0.110 4.531 4.640 0.001 0.000 0.205 195 D C 2.055 178.382 176.300 0.046 0.000 0.970 195 D CA 1.288 55.314 54.000 0.043 0.000 0.851 195 D CB -0.158 40.662 40.800 0.032 0.000 0.943 195 D HN 0.306 nan 8.370 nan 0.000 0.488 196 G N -0.376 108.445 108.800 0.035 0.000 2.920 196 G HA2 0.029 3.990 3.960 0.001 0.000 0.208 196 G HA3 0.029 3.990 3.960 0.001 0.000 0.208 196 G C 1.023 175.953 174.900 0.050 0.000 1.159 196 G CA -0.059 45.062 45.100 0.035 0.000 0.784 196 G HN 0.253 nan 8.290 nan 0.000 0.535 197 L N 0.290 121.549 121.223 0.060 0.000 3.066 197 L HA 0.264 4.605 4.340 0.001 0.000 0.265 197 L C 1.596 178.538 176.870 0.120 0.000 1.232 197 L CA -0.103 54.779 54.840 0.070 0.000 1.031 197 L CB 0.883 42.961 42.059 0.033 0.000 1.379 197 L HN 0.033 nan 8.230 nan 0.000 0.563 198 S N -0.959 114.828 115.700 0.145 0.000 2.517 198 S HA 0.009 4.480 4.470 0.001 0.000 0.214 198 S C 0.693 175.426 174.600 0.222 0.000 0.991 198 S CA -0.323 57.998 58.200 0.202 0.000 0.906 198 S CB -0.066 63.216 63.200 0.136 0.000 0.789 198 S HN 0.540 nan 8.310 nan 0.000 0.513 199 D N 1.460 121.982 120.400 0.202 0.000 2.369 199 D HA 0.146 4.787 4.640 0.001 0.000 0.241 199 D C 1.220 177.668 176.300 0.247 0.000 1.271 199 D CA 0.167 54.289 54.000 0.204 0.000 0.942 199 D CB 0.834 41.766 40.800 0.218 0.000 1.129 199 D HN 0.062 nan 8.370 nan 0.000 0.476 200 A N -0.173 122.755 122.820 0.181 0.000 2.070 200 A HA -0.066 4.255 4.320 0.001 0.000 0.220 200 A C 1.706 179.248 177.584 -0.069 0.000 1.159 200 A CA 0.852 52.891 52.037 0.004 0.000 0.656 200 A CB -0.635 18.252 19.000 -0.188 0.000 0.800 200 A HN 0.539 nan 8.150 nan 0.000 0.453 201 F N -1.031 119.027 119.950 0.181 0.000 2.514 201 F HA 0.038 4.566 4.527 0.001 0.000 0.281 201 F C 2.620 178.581 175.800 0.268 0.000 1.060 201 F CA 0.846 58.959 58.000 0.189 0.000 1.397 201 F CB -0.334 38.761 39.000 0.158 0.000 1.129 201 F HN 0.063 nan 8.300 nan 0.000 0.620 202 S N 0.433 116.372 115.700 0.399 0.000 2.368 202 S HA -0.178 4.293 4.470 0.001 0.000 0.226 202 S C 1.960 176.744 174.600 0.307 0.000 1.044 202 S CA 1.970 60.348 58.200 0.296 0.000 1.062 202 S CB -0.585 62.716 63.200 0.168 0.000 0.931 202 S HN 0.156 nan 8.310 nan 0.000 0.440 203 V N -0.736 119.274 119.914 0.160 0.000 2.908 203 V HA 0.212 4.333 4.120 0.001 0.000 0.240 203 V C 1.501 177.557 176.094 -0.064 0.000 1.117 203 V CA 0.525 62.825 62.300 -0.000 0.000 1.133 203 V CB -0.611 30.988 31.823 -0.373 0.000 0.857 203 V HN 0.340 nan 8.190 nan 0.000 0.478 204 F N 0.635 120.633 119.950 0.080 0.000 2.604 204 F HA 0.051 4.579 4.527 0.002 0.000 0.298 204 F C 2.343 178.048 175.800 -0.158 0.000 1.131 204 F CA 0.604 58.581 58.000 -0.040 0.000 1.457 204 F CB -0.292 38.671 39.000 -0.062 0.000 1.095 204 F HN -0.022 nan 8.300 nan 0.000 0.574 205 R N -0.334 120.090 120.500 -0.127 0.000 2.237 205 R HA -0.078 4.263 4.340 0.001 0.000 0.219 205 R C 0.556 176.476 176.300 -0.632 0.000 1.080 205 R CA 0.238 56.070 56.100 -0.447 0.000 0.995 205 R CB -1.190 28.725 30.300 -0.643 0.000 0.875 205 R HN 0.256 nan 8.270 nan 0.000 0.462 206 C N 2.395 121.406 119.300 -0.483 0.000 2.464 206 C HA 0.238 4.699 4.460 0.001 0.000 0.370 206 C C 1.444 176.365 174.990 -0.115 0.000 1.267 206 C CA -0.097 58.772 59.018 -0.248 0.000 1.781 206 C CB -0.344 27.434 27.740 0.062 0.000 2.431 206 C HN 0.524 nan 8.230 nan 0.000 0.556 207 T N 1.647 116.135 114.554 -0.109 0.000 3.355 207 T HA 0.262 4.613 4.350 0.001 0.000 0.276 207 T C 0.486 175.159 174.700 -0.046 0.000 1.003 207 T CA 0.232 62.296 62.100 -0.060 0.000 0.943 207 T CB -0.379 68.453 68.868 -0.059 0.000 1.158 207 T HN 1.118 nan 8.240 nan 0.000 0.513 208 S N 0.342 116.015 115.700 -0.045 0.000 3.561 208 S HA -0.180 4.290 4.470 0.001 0.000 0.318 208 S C 1.197 175.772 174.600 -0.041 0.000 1.181 208 S CA 0.713 58.889 58.200 -0.040 0.000 0.916 208 S CB -2.298 60.880 63.200 -0.035 0.000 0.966 208 S HN 0.775 nan 8.310 nan 0.000 0.550 209 I N 0.372 120.911 120.570 -0.052 0.000 2.248 209 I HA -0.237 3.934 4.170 0.001 0.000 0.248 209 I C 1.589 177.675 176.117 -0.052 0.000 1.107 209 I CA 1.764 63.031 61.300 -0.055 0.000 1.373 209 I CB -0.319 37.629 38.000 -0.087 0.000 1.055 209 I HN 0.551 nan 8.210 nan 0.000 0.418 210 M N 0.062 119.630 119.600 -0.053 0.000 2.360 210 M HA -0.247 4.234 4.480 0.001 0.000 0.202 210 M C 0.334 176.603 176.300 -0.052 0.000 0.390 210 M CA 0.183 55.455 55.300 -0.047 0.000 0.470 210 M CB -1.807 30.770 32.600 -0.038 0.000 1.637 210 M HN 0.278 nan 8.290 nan 0.000 0.885 211 N N 0.250 118.907 118.700 -0.072 0.000 2.415 211 N HA 0.062 4.803 4.740 0.001 0.000 0.176 211 N C 1.530 176.999 175.510 -0.068 0.000 1.042 211 N CA 1.341 54.346 53.050 -0.074 0.000 0.902 211 N CB -0.009 38.408 38.487 -0.118 0.000 0.986 211 N HN 0.810 nan 8.380 nan 0.000 0.447 212 C N -0.596 118.662 119.300 -0.071 0.000 2.388 212 C HA -0.073 4.388 4.460 0.001 0.000 0.277 212 C C 2.549 177.510 174.990 -0.049 0.000 1.210 212 C CA 0.483 59.463 59.018 -0.063 0.000 1.743 212 C CB -1.359 26.349 27.740 -0.053 0.000 2.047 212 C HN 0.144 nan 8.230 nan 0.000 0.458 213 V N 3.207 123.096 119.914 -0.041 0.000 2.255 213 V HA -0.229 3.892 4.120 0.001 0.000 0.247 213 V C 2.890 178.965 176.094 -0.031 0.000 1.051 213 V CA 2.781 65.061 62.300 -0.034 0.000 1.018 213 V CB -1.507 30.298 31.823 -0.031 0.000 0.641 213 V HN 0.790 nan 8.190 nan 0.000 0.445 214 S N 1.227 116.908 115.700 -0.030 0.000 2.440 214 S HA -0.142 4.329 4.470 0.001 0.000 0.238 214 S C 1.794 176.378 174.600 -0.026 0.000 1.010 214 S CA 1.557 59.742 58.200 -0.025 0.000 0.972 214 S CB -0.671 62.517 63.200 -0.021 0.000 0.774 214 S HN 0.732 nan 8.310 nan 0.000 0.501 215 V N -1.848 118.047 119.914 -0.033 0.000 3.565 215 V HA 0.318 4.439 4.120 0.001 0.000 0.260 215 V C 1.262 177.331 176.094 -0.041 0.000 1.231 215 V CA -0.380 61.899 62.300 -0.035 0.000 1.100 215 V CB -1.214 30.586 31.823 -0.038 0.000 0.807 215 V HN 0.594 nan 8.190 nan 0.000 0.454 216 C N 5.245 124.520 119.300 -0.041 0.000 2.648 216 C HA 0.310 4.771 4.460 0.001 0.000 0.406 216 C C 0.394 175.359 174.990 -0.041 0.000 1.406 216 C CA -0.448 58.544 59.018 -0.044 0.000 1.610 216 C CB 0.356 28.072 27.740 -0.040 0.000 2.451 216 C HN 0.564 nan 8.230 nan 0.000 0.608 217 P HA -0.092 nan 4.420 nan 0.000 0.222 217 P C 0.804 178.079 177.300 -0.041 0.000 1.147 217 P CA 1.451 64.527 63.100 -0.041 0.000 0.790 217 P CB 0.018 31.692 31.700 -0.044 0.000 0.780 218 K N -1.071 119.301 120.400 -0.047 0.000 2.404 218 K HA 0.231 4.551 4.320 0.001 0.000 0.194 218 K C 1.438 178.011 176.600 -0.046 0.000 1.023 218 K CA 0.475 56.730 56.287 -0.053 0.000 1.094 218 K CB -0.750 31.707 32.500 -0.071 0.000 0.841 218 K HN 0.234 nan 8.250 nan 0.000 0.523 219 G N 1.891 110.669 108.800 -0.037 0.000 2.160 219 G HA2 -0.271 3.690 3.960 0.001 0.000 0.251 219 G HA3 -0.271 3.690 3.960 0.001 0.000 0.251 219 G C 0.151 175.036 174.900 -0.026 0.000 1.008 219 G CA 0.239 45.321 45.100 -0.029 0.000 0.724 219 G HN 0.230 nan 8.290 nan 0.000 0.514 220 L N -0.571 120.634 121.223 -0.030 0.000 2.475 220 L HA 0.460 4.801 4.340 0.001 0.000 0.253 220 L C 0.749 177.610 176.870 -0.014 0.000 1.198 220 L CA -0.727 54.100 54.840 -0.021 0.000 0.814 220 L CB 0.522 42.565 42.059 -0.026 0.000 1.134 220 L HN 0.152 nan 8.230 nan 0.000 0.478 221 N N 0.424 119.122 118.700 -0.003 0.000 2.716 221 N HA 0.261 5.002 4.740 0.001 0.000 0.253 221 N C -2.221 173.282 175.510 -0.011 0.000 1.170 221 N CA -1.751 51.293 53.050 -0.010 0.000 0.807 221 N CB 1.507 39.989 38.487 -0.008 0.000 1.183 221 N HN 0.153 nan 8.380 nan 0.000 0.524 222 P HA -0.068 nan 4.420 nan 0.000 0.215 222 P C 1.133 178.409 177.300 -0.040 0.000 1.153 222 P CA 1.385 64.472 63.100 -0.021 0.000 0.853 222 P CB 0.390 32.073 31.700 -0.027 0.000 0.788 223 T N -0.646 113.880 114.554 -0.046 0.000 2.665 223 T HA -0.221 4.130 4.350 0.001 0.000 0.268 223 T C 1.886 176.520 174.700 -0.110 0.000 1.035 223 T CA 1.405 63.467 62.100 -0.064 0.000 1.151 223 T CB -0.511 68.322 68.868 -0.058 0.000 0.862 223 T HN 0.154 nan 8.240 nan 0.000 0.438 224 R N 0.681 121.115 120.500 -0.109 0.000 2.115 224 R HA 0.014 4.355 4.340 0.001 0.000 0.230 224 R C 2.572 178.724 176.300 -0.247 0.000 1.111 224 R CA 1.215 57.205 56.100 -0.183 0.000 0.976 224 R CB -0.349 29.888 30.300 -0.105 0.000 0.870 224 R HN 0.399 nan 8.270 nan 0.000 0.445 225 A N 1.116 123.855 122.820 -0.135 0.000 1.873 225 A HA -0.099 4.222 4.320 0.001 0.000 0.215 225 A C 2.111 179.501 177.584 -0.323 0.000 1.186 225 A CA 1.138 53.051 52.037 -0.206 0.000 0.616 225 A CB -0.443 18.561 19.000 0.006 0.000 0.823 225 A HN 0.310 nan 8.150 nan 0.000 0.442 226 I N 0.007 120.468 120.570 -0.182 0.000 2.264 226 I HA -0.251 3.920 4.170 0.001 0.000 0.248 226 I C 2.661 178.654 176.117 -0.207 0.000 1.111 226 I CA 1.158 62.362 61.300 -0.159 0.000 1.382 226 I CB -0.615 37.337 38.000 -0.081 0.000 1.060 226 I HN 0.407 nan 8.210 nan 0.000 0.418 227 G N -0.017 108.637 108.800 -0.244 0.000 2.440 227 G HA2 -0.249 3.712 3.960 0.001 0.000 0.218 227 G HA3 -0.249 3.712 3.960 0.001 0.000 0.218 227 G C 1.524 176.263 174.900 -0.269 0.000 1.154 227 G CA 0.704 45.652 45.100 -0.254 0.000 0.767 227 G HN 0.362 nan 8.290 nan 0.000 0.552 228 H N 0.522 119.402 119.070 -0.316 0.000 2.353 228 H HA 0.033 4.590 4.556 0.001 0.000 0.300 228 H C 2.752 177.919 175.328 -0.268 0.000 1.090 228 H CA 1.070 56.903 56.048 -0.358 0.000 1.327 228 H CB -0.217 29.098 29.762 -0.745 0.000 1.383 228 H HN 0.335 nan 8.280 nan 0.000 0.508 229 I N 0.905 121.353 120.570 -0.202 0.000 2.163 229 I HA -0.300 3.871 4.170 0.001 0.000 0.243 229 I C 2.434 178.510 176.117 -0.069 0.000 1.085 229 I CA 1.324 62.575 61.300 -0.082 0.000 1.347 229 I CB -0.251 37.693 38.000 -0.094 0.000 1.044 229 I HN 0.147 nan 8.210 nan 0.000 0.408 230 K N 0.676 121.000 120.400 -0.127 0.000 2.059 230 K HA -0.199 4.122 4.320 0.001 0.000 0.212 230 K C 2.280 178.909 176.600 0.048 0.000 1.050 230 K CA 2.082 58.332 56.287 -0.061 0.000 0.927 230 K CB -0.286 32.187 32.500 -0.046 0.000 0.714 230 K HN 0.198 nan 8.250 nan 0.000 0.447 231 S N 0.936 116.655 115.700 0.031 0.000 2.359 231 S HA -0.173 4.298 4.470 0.001 0.000 0.224 231 S C 1.952 176.597 174.600 0.075 0.000 1.035 231 S CA 1.602 59.839 58.200 0.062 0.000 1.018 231 S CB -0.212 63.031 63.200 0.072 0.000 0.876 231 S HN 0.253 nan 8.310 nan 0.000 0.448 232 M N 0.761 120.407 119.600 0.078 0.000 2.117 232 M HA -0.091 4.390 4.480 0.001 0.000 0.262 232 M C 2.090 178.439 176.300 0.081 0.000 1.065 232 M CA 1.382 56.731 55.300 0.083 0.000 1.114 232 M CB -0.788 31.873 32.600 0.101 0.000 1.361 232 M HN 0.242 nan 8.290 nan 0.000 0.408 233 L N 0.168 121.444 121.223 0.089 0.000 2.042 233 L HA -0.234 4.107 4.340 0.001 0.000 0.210 233 L C 2.395 179.344 176.870 0.131 0.000 1.076 233 L CA 1.224 56.140 54.840 0.126 0.000 0.749 233 L CB -0.633 41.537 42.059 0.184 0.000 0.893 233 L HN 0.343 nan 8.230 nan 0.000 0.432 234 L N -1.104 120.194 121.223 0.126 0.000 2.072 234 L HA -0.196 4.145 4.340 0.001 0.000 0.205 234 L C 2.642 179.551 176.870 0.065 0.000 1.079 234 L CA 0.802 55.698 54.840 0.093 0.000 0.752 234 L CB -0.454 41.656 42.059 0.084 0.000 0.906 234 L HN 0.241 nan 8.230 nan 0.000 0.436 235 Q N 0.613 120.451 119.800 0.062 0.000 2.181 235 Q HA -0.250 4.091 4.340 0.001 0.000 0.205 235 Q C 2.207 178.233 176.000 0.045 0.000 0.980 235 Q CA 1.788 57.620 55.803 0.049 0.000 0.862 235 Q CB -0.109 28.658 28.738 0.049 0.000 0.905 235 Q HN 0.301 nan 8.270 nan 0.000 0.429 236 R N -1.096 119.436 120.500 0.052 0.000 2.140 236 R HA 0.096 4.436 4.340 0.001 0.000 0.213 236 R C 0.482 176.808 176.300 0.044 0.000 1.059 236 R CA 1.131 57.259 56.100 0.046 0.000 1.000 236 R CB 0.314 30.645 30.300 0.051 0.000 0.910 236 R HN 0.182 nan 8.270 nan 0.000 0.455 237 N N -0.311 118.420 118.700 0.051 0.000 2.235 237 N HA 0.228 4.969 4.740 0.001 0.000 0.231 237 N C -1.030 174.497 175.510 0.029 0.000 1.177 237 N CA 0.288 53.364 53.050 0.043 0.000 0.874 237 N CB 1.809 40.330 38.487 0.056 0.000 1.097 237 N HN 0.195 nan 8.380 nan 0.000 0.518 238 A N 0.000 122.836 122.820 0.027 0.000 2.254 238 A HA 0.000 4.321 4.320 0.001 0.000 0.244 238 A CA 0.000 52.046 52.037 0.015 0.000 0.836 238 A CB 0.000 19.010 19.000 0.017 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486