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 1tb3_1_C DATA FIRST_RESID 1 DATA SEQUENCE PLVCLADFKA HAQKQLSKTS WDFIEGEADD GITYSENIAA FKRIRLRPRY DATA SEQUENCE LRDMSKVDTR TTIQGQEISA PICISPTAFH SIAWPDGEKS TARAAQEANI DATA SEQUENCE CYVISSYASY SLEDIVAAAP EGFRWFQLYM KSDWDFNKQM VQRAEALGFK DATA SEQUENCE ALVITIDTPV LGNRRRDKRN QLNLEAXXXX KDLRALKEXX XXXXXXXXXX DATA SEQUENCE XASFCWNDLS LLQSITRLPI ILKGILTKED AELAMKHNVQ GIVVSNHGGR DATA SEQUENCE QLDEVSASID ALREVVAAVK GKIEVYMDGG VRTGTDVLKA LALGARCIFL DATA SEQUENCE GRPILWGLAC KGEDGVKEVL DILTAELHRC MTLSGCQSVA EISPDLIQF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.200 177.300 -0.167 0.000 1.155 1 P CA 0.000 63.023 63.100 -0.128 0.000 0.800 1 P CB 0.000 31.648 31.700 -0.087 0.000 0.726 2 L N 1.425 122.497 121.223 -0.252 0.000 2.261 2 L HA 0.386 4.726 4.340 -0.000 0.000 0.289 2 L C 1.450 178.267 176.870 -0.089 0.000 1.059 2 L CA -0.531 54.113 54.840 -0.326 0.000 0.816 2 L CB 1.315 42.844 42.059 -0.882 0.000 1.191 2 L HN 0.365 nan 8.230 nan 0.000 0.431 3 V N -0.447 119.458 119.914 -0.015 0.000 3.578 3 V HA 0.211 4.330 4.120 -0.000 0.000 0.290 3 V C 0.474 176.629 176.094 0.101 0.000 1.376 3 V CA -0.084 62.245 62.300 0.049 0.000 1.083 3 V CB -0.093 31.737 31.823 0.013 0.000 0.911 3 V HN 0.877 nan 8.190 nan 0.000 0.433 4 C N -2.945 116.449 119.300 0.157 0.000 3.320 4 C HA 0.702 5.162 4.460 -0.000 0.000 0.335 4 C C 0.906 176.074 174.990 0.296 0.000 1.430 4 C CA -0.596 58.522 59.018 0.167 0.000 1.271 4 C CB 0.965 28.761 27.740 0.094 0.000 1.609 4 C HN 0.161 nan 8.230 nan 0.000 0.457 5 L N 1.763 123.130 121.223 0.240 0.000 2.083 5 L HA 0.062 4.401 4.340 -0.000 0.000 0.209 5 L C 2.861 179.949 176.870 0.363 0.000 1.083 5 L CA 2.641 57.691 54.840 0.349 0.000 0.752 5 L CB -1.118 41.107 42.059 0.277 0.000 0.899 5 L HN 0.958 nan 8.230 nan 0.000 0.433 6 A N -0.523 122.414 122.820 0.196 0.000 1.908 6 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 6 A C 2.020 179.598 177.584 -0.009 0.000 1.181 6 A CA 2.083 54.153 52.037 0.056 0.000 0.627 6 A CB -0.665 18.360 19.000 0.043 0.000 0.818 6 A HN 0.405 nan 8.150 nan 0.000 0.445 7 D N -0.986 119.440 120.400 0.044 0.000 2.144 7 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 7 D C 1.517 177.766 176.300 -0.086 0.000 0.984 7 D CA 1.002 54.972 54.000 -0.049 0.000 0.834 7 D CB -0.443 40.300 40.800 -0.095 0.000 0.955 7 D HN 0.501 nan 8.370 nan 0.000 0.465 8 F N 1.179 121.130 119.950 0.000 0.000 2.234 8 F HA -0.067 4.460 4.527 -0.001 0.000 0.299 8 F C 2.338 178.087 175.800 -0.085 0.000 1.087 8 F CA 0.902 58.941 58.000 0.065 0.000 1.340 8 F CB -0.076 39.056 39.000 0.219 0.000 1.031 8 F HN -0.129 nan 8.300 nan 0.000 0.500 9 K N 0.513 120.732 120.400 -0.302 0.000 2.025 9 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 9 K C 2.303 178.603 176.600 -0.501 0.000 1.049 9 K CA 1.228 56.869 56.287 -1.076 0.000 0.933 9 K CB -0.330 31.223 32.500 -1.579 0.000 0.714 9 K HN 0.177 nan 8.250 nan 0.000 0.438 10 A N 1.062 123.690 122.820 -0.319 0.000 1.902 10 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 10 A C 2.185 179.614 177.584 -0.260 0.000 1.181 10 A CA 1.648 53.526 52.037 -0.265 0.000 0.623 10 A CB -0.915 17.988 19.000 -0.161 0.000 0.818 10 A HN 0.537 nan 8.150 nan 0.000 0.443 11 H N -0.354 118.565 119.070 -0.252 0.000 2.403 11 H HA 0.080 4.636 4.556 -0.000 0.000 0.298 11 H C 2.328 177.559 175.328 -0.161 0.000 1.059 11 H CA 1.293 57.220 56.048 -0.203 0.000 1.363 11 H CB -0.097 29.541 29.762 -0.208 0.000 1.410 11 H HN 0.420 nan 8.280 nan 0.000 0.528 12 A N 1.057 123.868 122.820 -0.015 0.000 1.908 12 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 12 A C 2.443 179.954 177.584 -0.122 0.000 1.181 12 A CA 1.933 54.033 52.037 0.104 0.000 0.627 12 A CB -0.841 18.381 19.000 0.371 0.000 0.818 12 A HN 0.619 nan 8.150 nan 0.000 0.445 13 Q N 0.039 119.449 119.800 -0.651 0.000 2.062 13 Q HA -0.281 4.059 4.340 -0.000 0.000 0.209 13 Q C 1.946 177.641 176.000 -0.509 0.000 0.996 13 Q CA 2.482 57.619 55.803 -1.110 0.000 0.859 13 Q CB -0.232 27.560 28.738 -1.577 0.000 0.920 13 Q HN 0.699 nan 8.270 nan 0.000 0.415 14 K N -0.282 119.860 120.400 -0.429 0.000 2.063 14 K HA -0.200 4.119 4.320 -0.000 0.000 0.208 14 K C 2.050 178.536 176.600 -0.190 0.000 1.048 14 K CA 1.561 57.663 56.287 -0.309 0.000 0.928 14 K CB -0.084 32.195 32.500 -0.368 0.000 0.713 14 K HN 0.186 nan 8.250 nan 0.000 0.442 15 Q N 0.286 119.995 119.800 -0.151 0.000 2.515 15 Q HA 0.151 4.490 4.340 -0.000 0.000 0.212 15 Q C -0.279 175.755 176.000 0.057 0.000 0.970 15 Q CA 0.580 56.372 55.803 -0.018 0.000 0.941 15 Q CB 0.100 28.881 28.738 0.072 0.000 0.998 15 Q HN 0.214 nan 8.270 nan 0.000 0.518 16 L N -0.305 120.951 121.223 0.055 0.000 2.370 16 L HA 0.477 4.817 4.340 -0.000 0.000 0.266 16 L C -0.039 176.896 176.870 0.109 0.000 1.002 16 L CA -1.152 53.771 54.840 0.138 0.000 0.818 16 L CB 2.019 44.250 42.059 0.287 0.000 1.325 16 L HN -0.093 nan 8.230 nan 0.000 0.418 17 S N 0.210 115.982 115.700 0.120 0.000 2.572 17 S HA 0.071 4.540 4.470 -0.000 0.000 0.279 17 S C 0.888 175.584 174.600 0.160 0.000 1.341 17 S CA -0.525 57.733 58.200 0.098 0.000 1.043 17 S CB 1.300 64.544 63.200 0.075 0.000 0.887 17 S HN 0.787 nan 8.310 nan 0.000 0.516 18 K N 1.631 122.109 120.400 0.130 0.000 2.173 18 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 18 K C 1.729 178.452 176.600 0.204 0.000 1.046 18 K CA 1.998 58.395 56.287 0.184 0.000 0.929 18 K CB -0.885 31.684 32.500 0.116 0.000 0.720 18 K HN 0.795 nan 8.250 nan 0.000 0.453 19 T N 0.117 114.756 114.554 0.141 0.000 2.652 19 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 19 T C 2.006 176.809 174.700 0.172 0.000 1.039 19 T CA 1.846 64.017 62.100 0.119 0.000 1.153 19 T CB -0.274 68.630 68.868 0.060 0.000 0.863 19 T HN 0.238 nan 8.240 nan 0.000 0.428 20 S N -0.034 115.782 115.700 0.193 0.000 2.402 20 S HA -0.048 4.422 4.470 -0.000 0.000 0.229 20 S C 1.590 176.401 174.600 0.351 0.000 1.021 20 S CA 0.567 58.923 58.200 0.260 0.000 0.974 20 S CB -0.337 63.001 63.200 0.229 0.000 0.800 20 S HN 0.619 nan 8.310 nan 0.000 0.484 21 W N 2.564 123.963 121.300 0.165 0.000 2.381 21 W HA -0.131 4.529 4.660 -0.000 0.000 0.301 21 W C 0.948 177.552 176.519 0.142 0.000 1.205 21 W CA 1.179 58.616 57.345 0.155 0.000 1.285 21 W CB -0.290 29.229 29.460 0.099 0.000 1.133 21 W HN 0.247 nan 8.180 nan 0.000 0.521 22 D N 0.160 120.624 120.400 0.106 0.000 2.178 22 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 22 D C 1.771 178.046 176.300 -0.043 0.000 0.980 22 D CA 1.378 55.368 54.000 -0.018 0.000 0.842 22 D CB -0.927 39.929 40.800 0.093 0.000 0.948 22 D HN 0.235 nan 8.370 nan 0.000 0.472 23 F N 0.840 120.754 119.950 -0.059 0.000 2.259 23 F HA -0.019 4.508 4.527 -0.000 0.000 0.298 23 F C 1.985 177.749 175.800 -0.060 0.000 1.088 23 F CA 0.895 58.875 58.000 -0.033 0.000 1.358 23 F CB 0.007 39.022 39.000 0.025 0.000 1.040 23 F HN -0.148 nan 8.300 nan 0.000 0.505 24 I N -0.042 120.376 120.570 -0.252 0.000 2.761 24 I HA -0.139 4.031 4.170 -0.000 0.000 0.261 24 I C 2.092 177.958 176.117 -0.418 0.000 1.198 24 I CA 0.585 61.674 61.300 -0.352 0.000 1.482 24 I CB -0.343 37.571 38.000 -0.143 0.000 1.100 24 I HN 0.170 nan 8.210 nan 0.000 0.445 25 E N 1.008 120.897 120.200 -0.518 0.000 2.030 25 E HA -0.016 4.334 4.350 -0.000 0.000 0.189 25 E C 1.589 177.920 176.600 -0.448 0.000 0.974 25 E CA 0.946 57.035 56.400 -0.519 0.000 0.807 25 E CB -0.502 28.847 29.700 -0.586 0.000 0.771 25 E HN 0.378 nan 8.360 nan 0.000 0.451 26 G N 4.433 113.022 108.800 -0.351 0.000 2.441 26 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.298 26 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.298 26 G C 0.155 174.923 174.900 -0.220 0.000 0.949 26 G CA 0.843 45.795 45.100 -0.247 0.000 1.072 26 G HN 0.248 nan 8.290 nan 0.000 0.512 27 E N -0.308 119.713 120.200 -0.298 0.000 2.392 27 E HA 0.500 4.850 4.350 -0.000 0.000 0.264 27 E C 0.432 176.980 176.600 -0.087 0.000 1.024 27 E CA 0.059 56.335 56.400 -0.206 0.000 0.903 27 E CB 1.008 30.550 29.700 -0.263 0.000 0.963 27 E HN 0.864 nan 8.360 nan 0.000 0.432 28 A N 3.875 126.677 122.820 -0.030 0.000 2.354 28 A HA 0.263 4.583 4.320 -0.000 0.000 0.269 28 A C 0.410 177.993 177.584 -0.003 0.000 1.109 28 A CA 0.006 52.034 52.037 -0.016 0.000 0.800 28 A CB 0.119 19.115 19.000 -0.007 0.000 1.045 28 A HN 0.832 nan 8.150 nan 0.000 0.489 29 D N 0.934 121.332 120.400 -0.004 0.000 3.740 29 D HA -0.222 4.418 4.640 -0.000 0.000 0.147 29 D C 0.067 176.373 176.300 0.009 0.000 0.885 29 D CA 1.891 55.892 54.000 0.003 0.000 1.051 29 D CB -0.651 40.154 40.800 0.007 0.000 0.480 29 D HN 0.680 nan 8.370 nan 0.000 0.469 30 D N 1.421 121.832 120.400 0.018 0.000 2.378 30 D HA 0.229 4.869 4.640 -0.000 0.000 0.227 30 D C 1.327 177.650 176.300 0.038 0.000 1.012 30 D CA 1.419 55.435 54.000 0.026 0.000 0.905 30 D CB -0.382 40.435 40.800 0.028 0.000 0.895 30 D HN 0.671 nan 8.370 nan 0.000 0.532 31 G N 1.278 110.102 108.800 0.040 0.000 2.305 31 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.287 31 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.287 31 G C 1.078 176.047 174.900 0.114 0.000 1.036 31 G CA 0.184 45.325 45.100 0.068 0.000 0.887 31 G HN 0.283 nan 8.290 nan 0.000 0.505 32 I N 0.348 120.971 120.570 0.088 0.000 2.233 32 I HA -0.076 4.093 4.170 -0.000 0.000 0.243 32 I C 2.746 178.920 176.117 0.095 0.000 1.093 32 I CA 2.209 63.559 61.300 0.083 0.000 1.380 32 I CB -1.610 36.424 38.000 0.056 0.000 1.067 32 I HN 0.258 nan 8.210 nan 0.000 0.413 33 T N 0.473 115.085 114.554 0.097 0.000 2.821 33 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 33 T C 1.848 176.621 174.700 0.121 0.000 1.046 33 T CA 1.065 63.219 62.100 0.090 0.000 1.139 33 T CB -0.532 68.384 68.868 0.080 0.000 0.871 33 T HN 0.257 nan 8.240 nan 0.000 0.454 34 Y N 2.490 122.814 120.300 0.040 0.000 2.081 34 Y HA -0.250 4.300 4.550 -0.000 0.000 0.280 34 Y C 2.628 178.567 175.900 0.066 0.000 1.163 34 Y CA 1.685 59.815 58.100 0.050 0.000 1.135 34 Y CB -0.635 37.851 38.460 0.043 0.000 0.970 34 Y HN 0.124 nan 8.280 nan 0.000 0.498 35 S N -0.410 115.342 115.700 0.086 0.000 2.368 35 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 35 S C 1.832 176.427 174.600 -0.009 0.000 1.029 35 S CA 1.249 59.453 58.200 0.006 0.000 0.988 35 S CB -0.358 62.901 63.200 0.099 0.000 0.838 35 S HN 0.517 nan 8.310 nan 0.000 0.462 36 E N 2.256 122.467 120.200 0.019 0.000 2.153 36 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 36 E C 1.663 178.256 176.600 -0.011 0.000 0.988 36 E CA 1.011 57.417 56.400 0.009 0.000 0.811 36 E CB -0.258 29.452 29.700 0.017 0.000 0.746 36 E HN 0.257 nan 8.360 nan 0.000 0.466 37 N N -0.042 118.646 118.700 -0.020 0.000 2.205 37 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 37 N C 1.673 177.222 175.510 0.065 0.000 1.015 37 N CA 1.228 54.270 53.050 -0.013 0.000 0.862 37 N CB -0.077 38.408 38.487 -0.004 0.000 0.986 37 N HN 0.343 nan 8.380 nan 0.000 0.429 38 I N 0.170 120.768 120.570 0.047 0.000 2.429 38 I HA -0.053 4.117 4.170 -0.000 0.000 0.247 38 I C 2.176 178.367 176.117 0.123 0.000 1.099 38 I CA 0.449 61.822 61.300 0.122 0.000 1.422 38 I CB -0.218 37.801 38.000 0.031 0.000 1.112 38 I HN -0.005 nan 8.210 nan 0.000 0.430 39 A N 0.973 123.828 122.820 0.058 0.000 1.972 39 A HA -0.164 4.155 4.320 -0.000 0.000 0.219 39 A C 2.497 180.106 177.584 0.042 0.000 1.169 39 A CA 1.818 53.885 52.037 0.050 0.000 0.635 39 A CB -0.707 18.312 19.000 0.031 0.000 0.810 39 A HN 0.429 nan 8.150 nan 0.000 0.446 40 A N -1.266 121.556 122.820 0.004 0.000 1.933 40 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 40 A C 2.013 179.564 177.584 -0.055 0.000 1.175 40 A CA 1.384 53.384 52.037 -0.063 0.000 0.628 40 A CB -0.699 18.211 19.000 -0.150 0.000 0.814 40 A HN 0.517 nan 8.150 nan 0.000 0.444 41 F N 0.295 120.239 119.950 -0.011 0.000 2.113 41 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 41 F C 2.317 178.108 175.800 -0.015 0.000 1.103 41 F CA 1.336 59.328 58.000 -0.013 0.000 1.248 41 F CB 0.105 39.099 39.000 -0.010 0.000 0.999 41 F HN 0.036 nan 8.300 nan 0.000 0.475 42 K N 0.534 121.051 120.400 0.195 0.000 2.209 42 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 42 K C 1.829 178.466 176.600 0.061 0.000 1.048 42 K CA 1.070 57.419 56.287 0.103 0.000 0.940 42 K CB -0.516 32.029 32.500 0.075 0.000 0.729 42 K HN 0.357 nan 8.250 nan 0.000 0.451 43 R N 0.403 120.930 120.500 0.045 0.000 2.115 43 R HA 0.098 4.438 4.340 -0.000 0.000 0.226 43 R C 0.898 177.198 176.300 -0.000 0.000 1.100 43 R CA 0.257 56.366 56.100 0.016 0.000 0.980 43 R CB -0.254 30.047 30.300 0.001 0.000 0.875 43 R HN 0.115 nan 8.270 nan 0.000 0.445 44 I N 2.501 123.072 120.570 0.002 0.000 2.598 44 I HA -0.025 4.144 4.170 -0.000 0.000 0.284 44 I C 0.424 176.523 176.117 -0.030 0.000 1.140 44 I CA 0.166 61.447 61.300 -0.033 0.000 1.420 44 I CB 0.391 38.377 38.000 -0.024 0.000 1.387 44 I HN -0.057 nan 8.210 nan 0.000 0.553 45 R N 6.919 127.381 120.500 -0.065 0.000 2.312 45 R HA 0.568 4.908 4.340 -0.000 0.000 0.311 45 R C -0.636 175.621 176.300 -0.072 0.000 1.004 45 R CA -0.842 55.227 56.100 -0.052 0.000 0.902 45 R CB 1.244 31.517 30.300 -0.045 0.000 1.073 45 R HN 0.549 nan 8.270 nan 0.000 0.457 46 L N 3.087 124.281 121.223 -0.048 0.000 2.357 46 L HA 0.493 4.832 4.340 -0.000 0.000 0.273 46 L C 0.664 177.498 176.870 -0.060 0.000 1.080 46 L CA -0.508 54.299 54.840 -0.056 0.000 0.803 46 L CB 0.900 42.934 42.059 -0.040 0.000 1.174 46 L HN 0.313 nan 8.230 nan 0.000 0.443 47 R N 2.898 123.354 120.500 -0.073 0.000 2.363 47 R HA 0.312 4.652 4.340 -0.000 0.000 0.297 47 R C -2.438 173.782 176.300 -0.134 0.000 1.208 47 R CA -1.567 54.485 56.100 -0.080 0.000 1.121 47 R CB 0.914 31.183 30.300 -0.051 0.000 1.124 47 R HN 0.369 nan 8.270 nan 0.000 0.561 48 P HA 0.178 nan 4.420 nan 0.000 0.274 48 P C -0.763 176.230 177.300 -0.512 0.000 1.231 48 P CA -0.483 62.373 63.100 -0.406 0.000 0.790 48 P CB 1.068 32.410 31.700 -0.596 0.000 0.951 49 R N 2.531 122.758 120.500 -0.454 0.000 2.388 49 R HA 0.392 4.732 4.340 -0.000 0.000 0.314 49 R C -0.206 175.930 176.300 -0.273 0.000 0.959 49 R CA -0.683 55.239 56.100 -0.297 0.000 0.851 49 R CB 0.326 30.547 30.300 -0.132 0.000 1.168 49 R HN 0.549 nan 8.270 nan 0.000 0.472 50 Y N 1.138 121.438 120.300 0.000 0.000 2.496 50 Y HA 0.312 4.862 4.550 -0.000 0.000 0.325 50 Y C 1.589 177.488 175.900 -0.001 0.000 1.271 50 Y CA -1.080 57.019 58.100 -0.001 0.000 1.368 50 Y CB 0.863 39.322 38.460 -0.000 0.000 1.415 50 Y HN 0.331 nan 8.280 nan 0.000 0.527 51 L N 0.087 121.432 121.223 0.203 0.000 3.717 51 L HA -0.279 4.060 4.340 -0.000 0.000 0.414 51 L C -0.381 176.529 176.870 0.066 0.000 1.228 51 L CA 0.435 55.335 54.840 0.099 0.000 0.918 51 L CB -1.468 40.638 42.059 0.079 0.000 1.865 51 L HN 0.660 nan 8.230 nan 0.000 0.922 52 R N -0.001 120.536 120.500 0.063 0.000 2.720 52 R HA 0.372 4.712 4.340 -0.000 0.000 0.272 52 R C 0.067 176.385 176.300 0.029 0.000 0.991 52 R CA -0.942 55.178 56.100 0.034 0.000 1.010 52 R CB 1.236 31.548 30.300 0.020 0.000 1.141 52 R HN -0.028 nan 8.270 nan 0.000 0.494 53 D N 2.045 122.456 120.400 0.018 0.000 2.359 53 D HA 0.027 4.667 4.640 -0.000 0.000 0.250 53 D C 0.092 176.398 176.300 0.009 0.000 1.264 53 D CA 0.160 54.169 54.000 0.015 0.000 0.911 53 D CB 0.612 41.419 40.800 0.011 0.000 1.056 53 D HN 0.201 nan 8.370 nan 0.000 0.499 54 M N 2.706 122.313 119.600 0.012 0.000 2.756 54 M HA 0.038 4.517 4.480 -0.000 0.000 0.320 54 M C 1.527 177.831 176.300 0.006 0.000 1.245 54 M CA -0.027 55.273 55.300 -0.001 0.000 0.972 54 M CB -0.359 32.241 32.600 -0.000 0.000 1.327 54 M HN 0.418 nan 8.290 nan 0.000 0.505 55 S N 0.030 115.738 115.700 0.014 0.000 2.423 55 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 55 S C 0.840 175.459 174.600 0.032 0.000 1.014 55 S CA 0.823 59.038 58.200 0.024 0.000 0.965 55 S CB 0.110 63.322 63.200 0.020 0.000 0.785 55 S HN 0.277 nan 8.310 nan 0.000 0.495 56 K N 1.948 122.359 120.400 0.019 0.000 2.572 56 K HA 0.521 4.840 4.320 -0.000 0.000 0.244 56 K C -1.579 175.020 176.600 -0.001 0.000 0.965 56 K CA -0.338 55.964 56.287 0.025 0.000 0.943 56 K CB 1.816 34.328 32.500 0.019 0.000 1.154 56 K HN 0.088 nan 8.250 nan 0.000 0.447 57 V N 2.442 122.349 119.914 -0.013 0.000 2.350 57 V HA 0.161 4.281 4.120 -0.000 0.000 0.276 57 V C -0.015 176.057 176.094 -0.036 0.000 1.028 57 V CA -0.762 61.467 62.300 -0.120 0.000 0.860 57 V CB 1.442 32.997 31.823 -0.447 0.000 0.990 57 V HN 0.502 nan 8.190 nan 0.000 0.453 58 D N 3.063 123.448 120.400 -0.025 0.000 2.232 58 D HA 0.251 4.891 4.640 -0.000 0.000 0.242 58 D C 0.635 176.936 176.300 0.002 0.000 1.093 58 D CA -0.020 53.986 54.000 0.010 0.000 0.845 58 D CB 2.225 43.028 40.800 0.005 0.000 1.124 58 D HN 0.508 nan 8.370 nan 0.000 0.467 59 T N 2.877 117.450 114.554 0.031 0.000 3.054 59 T HA 0.148 4.498 4.350 -0.000 0.000 0.255 59 T C 0.867 175.572 174.700 0.008 0.000 1.035 59 T CA -0.078 62.035 62.100 0.022 0.000 0.941 59 T CB 0.197 69.100 68.868 0.058 0.000 1.026 59 T HN 0.260 nan 8.240 nan 0.000 0.533 60 R N 0.969 121.474 120.500 0.008 0.000 2.707 60 R HA 0.561 4.901 4.340 -0.000 0.000 0.270 60 R C 0.038 176.342 176.300 0.007 0.000 1.083 60 R CA 0.076 56.178 56.100 0.002 0.000 1.182 60 R CB 0.824 31.124 30.300 0.001 0.000 1.084 60 R HN 0.092 nan 8.270 nan 0.000 0.528 61 T N -0.866 113.693 114.554 0.009 0.000 2.658 61 T HA 0.308 4.658 4.350 -0.000 0.000 0.305 61 T C -1.610 173.111 174.700 0.035 0.000 1.551 61 T CA -0.564 61.551 62.100 0.026 0.000 0.985 61 T CB 1.453 70.343 68.868 0.037 0.000 1.731 61 T HN 0.751 nan 8.240 nan 0.000 0.486 62 T N 0.304 114.898 114.554 0.066 0.000 2.906 62 T HA 0.791 5.140 4.350 -0.000 0.000 0.295 62 T C -0.731 174.072 174.700 0.172 0.000 1.061 62 T CA -0.836 61.317 62.100 0.089 0.000 1.000 62 T CB 1.103 70.012 68.868 0.069 0.000 1.103 62 T HN 0.904 nan 8.240 nan 0.000 0.486 63 I N -0.433 120.281 120.570 0.240 0.000 2.499 63 I HA 0.521 4.690 4.170 -0.000 0.000 0.288 63 I C -0.299 176.097 176.117 0.464 0.000 1.048 63 I CA -1.013 60.526 61.300 0.399 0.000 1.062 63 I CB 2.084 40.295 38.000 0.352 0.000 1.238 63 I HN 0.597 nan 8.210 nan 0.000 0.426 64 Q N 4.189 124.250 119.800 0.434 0.000 2.475 64 Q HA -0.230 4.110 4.340 -0.000 0.000 0.280 64 Q C 1.164 177.301 176.000 0.228 0.000 1.234 64 Q CA 1.368 57.377 55.803 0.342 0.000 0.873 64 Q CB -1.717 27.283 28.738 0.437 0.000 1.256 64 Q HN 1.654 nan 8.270 nan 0.000 0.475 65 G N -0.774 108.126 108.800 0.166 0.000 2.245 65 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.264 65 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.264 65 G C 0.095 175.008 174.900 0.023 0.000 0.985 65 G CA 0.804 45.955 45.100 0.085 0.000 0.625 65 G HN 0.452 nan 8.290 nan 0.000 0.536 66 Q N 1.241 121.044 119.800 0.005 0.000 2.279 66 Q HA 0.585 4.925 4.340 -0.000 0.000 0.256 66 Q C 0.211 176.128 176.000 -0.140 0.000 0.937 66 Q CA -0.319 55.356 55.803 -0.213 0.000 0.933 66 Q CB 0.692 29.010 28.738 -0.700 0.000 1.189 66 Q HN 0.493 nan 8.270 nan 0.000 0.417 67 E N 4.095 124.209 120.200 -0.144 0.000 2.354 67 E HA 0.387 4.737 4.350 -0.000 0.000 0.269 67 E C -0.624 175.933 176.600 -0.071 0.000 1.036 67 E CA -0.342 56.014 56.400 -0.073 0.000 0.876 67 E CB 0.532 30.197 29.700 -0.058 0.000 1.009 67 E HN 0.698 nan 8.360 nan 0.000 0.416 68 I N -0.070 120.488 120.570 -0.020 0.000 2.994 68 I HA 0.300 4.470 4.170 -0.000 0.000 0.306 68 I C 0.648 176.752 176.117 -0.022 0.000 1.195 68 I CA -0.912 60.383 61.300 -0.008 0.000 1.001 68 I CB 2.022 40.032 38.000 0.016 0.000 1.244 68 I HN 0.331 nan 8.210 nan 0.000 0.437 69 S N 2.272 117.954 115.700 -0.029 0.000 2.374 69 S HA 0.048 4.517 4.470 -0.000 0.000 0.227 69 S C 0.733 175.315 174.600 -0.031 0.000 1.037 69 S CA 1.754 59.935 58.200 -0.031 0.000 1.024 69 S CB -0.366 62.810 63.200 -0.041 0.000 0.861 69 S HN 0.928 nan 8.310 nan 0.000 0.456 70 A N -0.025 122.765 122.820 -0.050 0.000 2.610 70 A HA 0.624 4.943 4.320 -0.000 0.000 0.291 70 A C -3.074 174.459 177.584 -0.085 0.000 1.086 70 A CA -1.423 50.583 52.037 -0.052 0.000 0.677 70 A CB 0.477 19.446 19.000 -0.052 0.000 1.278 70 A HN -0.039 nan 8.150 nan 0.000 0.414 71 P HA 0.314 nan 4.420 nan 0.000 0.237 71 P C -0.955 176.238 177.300 -0.178 0.000 1.723 71 P CA 0.651 63.690 63.100 -0.101 0.000 0.882 71 P CB -0.604 31.078 31.700 -0.031 0.000 1.810 72 I N 0.003 120.438 120.570 -0.225 0.000 2.448 72 I HA 0.286 4.456 4.170 -0.000 0.000 0.281 72 I C -0.133 175.765 176.117 -0.366 0.000 1.027 72 I CA -0.491 60.648 61.300 -0.267 0.000 1.111 72 I CB 1.371 39.262 38.000 -0.181 0.000 1.236 72 I HN 0.056 nan 8.210 nan 0.000 0.452 73 C N 5.425 124.384 119.300 -0.568 0.000 3.028 73 C HA 0.605 5.065 4.460 -0.000 0.000 0.338 73 C C 0.050 174.820 174.990 -0.367 0.000 1.366 73 C CA -0.863 57.787 59.018 -0.613 0.000 1.610 73 C CB 1.993 29.057 27.740 -1.127 0.000 2.063 73 C HN 0.519 nan 8.230 nan 0.000 0.463 74 I N 1.785 122.261 120.570 -0.157 0.000 2.312 74 I HA 0.242 4.411 4.170 -0.000 0.000 0.290 74 I C 0.412 176.694 176.117 0.275 0.000 1.008 74 I CA 0.523 61.852 61.300 0.047 0.000 1.226 74 I CB 1.077 39.102 38.000 0.041 0.000 1.371 74 I HN 0.563 nan 8.210 nan 0.000 0.468 75 S N 7.594 123.437 115.700 0.238 0.000 2.603 75 S HA 0.293 4.763 4.470 -0.000 0.000 0.268 75 S C -2.193 172.445 174.600 0.065 0.000 1.317 75 S CA -1.023 57.253 58.200 0.126 0.000 1.012 75 S CB 0.730 63.947 63.200 0.029 0.000 0.926 75 S HN 0.404 nan 8.310 nan 0.000 0.539 76 P HA 0.145 nan 4.420 nan 0.000 0.271 76 P C -1.065 176.235 177.300 0.000 0.000 1.226 76 P CA -0.104 62.974 63.100 -0.036 0.000 0.765 76 P CB 0.247 31.840 31.700 -0.178 0.000 0.835 77 T N -0.163 114.466 114.554 0.126 0.000 2.991 77 T HA 0.634 4.983 4.350 -0.000 0.000 0.303 77 T C -0.115 174.726 174.700 0.235 0.000 1.015 77 T CA -0.862 61.342 62.100 0.174 0.000 1.007 77 T CB 1.318 70.302 68.868 0.194 0.000 1.034 77 T HN 0.439 nan 8.240 nan 0.000 0.446 78 A N 2.677 125.604 122.820 0.178 0.000 2.346 78 A HA 0.654 4.974 4.320 -0.000 0.000 0.252 78 A C 0.290 178.008 177.584 0.224 0.000 1.089 78 A CA -0.684 51.360 52.037 0.011 0.000 0.797 78 A CB -0.823 18.088 19.000 -0.149 0.000 1.047 78 A HN 1.228 nan 8.150 nan 0.000 0.494 79 F N -0.222 119.932 119.950 0.339 0.000 2.489 79 F HA -0.246 4.280 4.527 -0.000 0.000 0.203 79 F C 1.082 177.131 175.800 0.415 0.000 1.030 79 F CA 1.204 59.386 58.000 0.303 0.000 0.877 79 F CB -1.825 37.290 39.000 0.191 0.000 0.855 79 F HN 0.821 nan 8.300 nan 0.000 0.832 80 H N -1.129 118.164 119.070 0.372 0.000 2.521 80 H HA -0.104 4.451 4.556 -0.000 0.000 0.286 80 H C 1.974 177.515 175.328 0.355 0.000 1.034 80 H CA 0.667 56.914 56.048 0.332 0.000 1.278 80 H CB 0.282 30.213 29.762 0.282 0.000 1.386 80 H HN 0.509 nan 8.280 nan 0.000 0.567 81 S N 0.890 116.884 115.700 0.489 0.000 2.547 81 S HA -0.058 4.411 4.470 -0.000 0.000 0.235 81 S C 2.045 176.810 174.600 0.275 0.000 0.980 81 S CA 0.463 58.889 58.200 0.377 0.000 0.941 81 S CB -0.156 63.233 63.200 0.314 0.000 0.763 81 S HN 0.492 nan 8.310 nan 0.000 0.532 82 I N -1.877 118.868 120.570 0.292 0.000 3.251 82 I HA 0.216 4.386 4.170 -0.000 0.000 0.277 82 I C 1.773 178.047 176.117 0.262 0.000 1.268 82 I CA 0.681 62.116 61.300 0.224 0.000 1.449 82 I CB -0.189 37.944 38.000 0.222 0.000 1.083 82 I HN 0.169 nan 8.210 nan 0.000 0.464 83 A N 0.075 123.087 122.820 0.319 0.000 2.055 83 A HA 0.171 4.490 4.320 -0.000 0.000 0.205 83 A C 0.682 178.540 177.584 0.457 0.000 1.235 83 A CA -0.022 52.227 52.037 0.354 0.000 0.822 83 A CB 0.191 19.383 19.000 0.320 0.000 0.903 83 A HN 0.660 nan 8.150 nan 0.000 0.473 84 W N -0.561 120.845 121.300 0.175 0.000 3.624 84 W HA 0.324 4.984 4.660 -0.000 0.000 0.312 84 W C -3.031 173.592 176.519 0.173 0.000 1.203 84 W CA -1.309 56.127 57.345 0.151 0.000 1.225 84 W CB 1.251 30.787 29.460 0.127 0.000 1.321 84 W HN -0.016 nan 8.180 nan 0.000 0.506 85 P HA -0.229 nan 4.420 nan 0.000 0.216 85 P C 1.053 178.459 177.300 0.175 0.000 1.157 85 P CA 2.096 65.152 63.100 -0.073 0.000 0.880 85 P CB 0.309 31.841 31.700 -0.280 0.000 0.791 86 D N -1.665 118.857 120.400 0.205 0.000 2.350 86 D HA 0.000 4.640 4.640 -0.000 0.000 0.216 86 D C 1.580 177.945 176.300 0.109 0.000 0.968 86 D CA 1.271 55.387 54.000 0.192 0.000 0.894 86 D CB -0.724 40.278 40.800 0.336 0.000 0.909 86 D HN 0.066 nan 8.370 nan 0.000 0.520 87 G N 0.975 110.003 108.800 0.379 0.000 2.652 87 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.318 87 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.318 87 G C 1.070 176.166 174.900 0.327 0.000 1.295 87 G CA 0.780 46.144 45.100 0.439 0.000 0.999 87 G HN 0.303 nan 8.290 nan 0.000 0.548 88 E N 0.600 120.979 120.200 0.298 0.000 2.209 88 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 88 E C 2.479 179.157 176.600 0.130 0.000 0.993 88 E CA 1.604 58.148 56.400 0.240 0.000 0.819 88 E CB -0.119 29.694 29.700 0.189 0.000 0.745 88 E HN 0.601 nan 8.360 nan 0.000 0.477 89 K N -0.020 120.350 120.400 -0.049 0.000 2.057 89 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 89 K C 2.269 178.861 176.600 -0.014 0.000 1.049 89 K CA 1.402 57.644 56.287 -0.075 0.000 0.931 89 K CB -0.133 32.232 32.500 -0.226 0.000 0.714 89 K HN -0.004 nan 8.250 nan 0.000 0.440 90 S N 0.367 116.076 115.700 0.016 0.000 2.368 90 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 90 S C 2.005 176.559 174.600 -0.077 0.000 1.029 90 S CA 1.661 59.851 58.200 -0.015 0.000 0.988 90 S CB -0.308 62.882 63.200 -0.017 0.000 0.838 90 S HN 0.359 nan 8.310 nan 0.000 0.462 91 T N 2.617 117.133 114.554 -0.063 0.000 2.684 91 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 91 T C 2.152 176.649 174.700 -0.338 0.000 1.036 91 T CA 1.338 63.300 62.100 -0.230 0.000 1.148 91 T CB -0.639 68.104 68.868 -0.207 0.000 0.863 91 T HN 0.463 nan 8.240 nan 0.000 0.436 92 A N 2.027 124.761 122.820 -0.144 0.000 1.883 92 A HA -0.190 4.129 4.320 -0.000 0.000 0.217 92 A C 2.410 179.979 177.584 -0.026 0.000 1.186 92 A CA 1.660 53.717 52.037 0.033 0.000 0.624 92 A CB -0.563 18.551 19.000 0.191 0.000 0.822 92 A HN 0.454 nan 8.150 nan 0.000 0.444 93 R N -0.636 119.839 120.500 -0.042 0.000 2.073 93 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 93 R C 2.515 178.772 176.300 -0.073 0.000 1.134 93 R CA 1.257 57.330 56.100 -0.044 0.000 0.952 93 R CB -0.538 29.739 30.300 -0.039 0.000 0.850 93 R HN 0.518 nan 8.270 nan 0.000 0.433 94 A N 1.471 124.223 122.820 -0.114 0.000 1.902 94 A HA -0.093 4.226 4.320 -0.000 0.000 0.217 94 A C 2.418 179.921 177.584 -0.134 0.000 1.181 94 A CA 1.648 53.605 52.037 -0.133 0.000 0.623 94 A CB -0.624 18.272 19.000 -0.174 0.000 0.818 94 A HN 0.394 nan 8.150 nan 0.000 0.443 95 A N -0.680 122.042 122.820 -0.164 0.000 1.902 95 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 95 A C 2.225 179.773 177.584 -0.059 0.000 1.181 95 A CA 1.876 53.832 52.037 -0.135 0.000 0.623 95 A CB -0.623 18.282 19.000 -0.159 0.000 0.818 95 A HN 0.690 nan 8.150 nan 0.000 0.443 96 Q N -0.418 119.362 119.800 -0.033 0.000 2.050 96 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 96 Q C 2.068 178.054 176.000 -0.024 0.000 0.980 96 Q CA 1.968 57.766 55.803 -0.008 0.000 0.840 96 Q CB -0.221 28.515 28.738 -0.004 0.000 0.898 96 Q HN 0.794 nan 8.270 nan 0.000 0.424 97 E N -0.614 119.561 120.200 -0.041 0.000 2.150 97 E HA -0.152 4.197 4.350 -0.000 0.000 0.193 97 E C 1.555 178.126 176.600 -0.050 0.000 0.985 97 E CA 0.923 57.297 56.400 -0.043 0.000 0.814 97 E CB -0.106 29.564 29.700 -0.050 0.000 0.752 97 E HN 0.473 nan 8.360 nan 0.000 0.466 98 A N 0.940 123.722 122.820 -0.063 0.000 2.167 98 A HA -0.080 4.239 4.320 -0.000 0.000 0.214 98 A C 0.853 178.405 177.584 -0.055 0.000 1.151 98 A CA 0.676 52.670 52.037 -0.070 0.000 0.735 98 A CB -0.491 18.450 19.000 -0.098 0.000 0.802 98 A HN 0.568 nan 8.150 nan 0.000 0.467 99 N N -0.850 117.828 118.700 -0.035 0.000 2.708 99 N HA -0.175 4.565 4.740 -0.000 0.000 0.255 99 N C -0.500 175.009 175.510 -0.002 0.000 1.046 99 N CA 0.607 53.651 53.050 -0.010 0.000 0.715 99 N CB -1.024 37.452 38.487 -0.019 0.000 0.895 99 N HN 0.607 nan 8.380 nan 0.000 0.545 100 I N -2.606 117.958 120.570 -0.011 0.000 3.322 100 I HA 0.551 4.721 4.170 -0.000 0.000 0.313 100 I C 0.147 176.230 176.117 -0.056 0.000 1.129 100 I CA -1.114 60.158 61.300 -0.047 0.000 0.963 100 I CB 1.125 39.036 38.000 -0.149 0.000 1.273 100 I HN 0.077 nan 8.210 nan 0.000 0.473 101 C N 2.273 121.415 119.300 -0.262 0.000 2.435 101 C HA 0.579 5.039 4.460 -0.000 0.000 0.375 101 C C -0.752 174.017 174.990 -0.367 0.000 1.281 101 C CA -0.088 58.559 59.018 -0.618 0.000 1.963 101 C CB -0.503 26.500 27.740 -1.228 0.000 2.490 101 C HN 0.684 nan 8.230 nan 0.000 0.557 102 Y N 6.191 126.237 120.300 -0.423 0.000 2.345 102 Y HA 0.560 5.110 4.550 -0.000 0.000 0.331 102 Y C -0.638 175.182 175.900 -0.133 0.000 0.959 102 Y CA -1.065 56.911 58.100 -0.207 0.000 1.204 102 Y CB 0.929 39.321 38.460 -0.114 0.000 1.135 102 Y HN 0.489 nan 8.280 nan 0.000 0.477 103 V N 8.481 128.408 119.914 0.021 0.000 2.389 103 V HA 0.232 4.352 4.120 -0.000 0.000 0.264 103 V C 0.527 176.506 176.094 -0.193 0.000 1.049 103 V CA -0.481 61.782 62.300 -0.062 0.000 0.932 103 V CB 0.302 32.123 31.823 -0.004 0.000 1.011 103 V HN 0.643 nan 8.190 nan 0.000 0.475 104 I N 3.780 124.173 120.570 -0.294 0.000 2.474 104 I HA 0.196 4.365 4.170 -0.000 0.000 0.287 104 I C 0.965 177.002 176.117 -0.133 0.000 1.048 104 I CA 0.332 61.466 61.300 -0.276 0.000 1.383 104 I CB 1.486 39.407 38.000 -0.133 0.000 1.412 104 I HN 0.656 nan 8.210 nan 0.000 0.531 105 S N 3.489 119.112 115.700 -0.128 0.000 2.585 105 S HA 0.001 4.471 4.470 -0.000 0.000 0.273 105 S C 1.240 175.702 174.600 -0.229 0.000 1.339 105 S CA -0.236 57.847 58.200 -0.195 0.000 1.028 105 S CB 1.201 64.334 63.200 -0.112 0.000 0.906 105 S HN 0.696 nan 8.310 nan 0.000 0.528 106 S N 2.378 117.813 115.700 -0.442 0.000 2.481 106 S HA 0.062 4.532 4.470 -0.000 0.000 0.231 106 S C -0.070 174.312 174.600 -0.363 0.000 0.996 106 S CA 0.548 58.458 58.200 -0.483 0.000 0.942 106 S CB -0.342 62.431 63.200 -0.711 0.000 0.768 106 S HN 0.748 nan 8.310 nan 0.000 0.520 107 Y N 1.677 121.907 120.300 -0.115 0.000 2.631 107 Y HA 0.624 5.174 4.550 -0.000 0.000 0.361 107 Y C 0.532 176.144 175.900 -0.479 0.000 0.941 107 Y CA -1.375 56.543 58.100 -0.302 0.000 1.327 107 Y CB -0.619 37.528 38.460 -0.521 0.000 1.299 107 Y HN 0.215 nan 8.280 nan 0.000 0.578 108 A N -0.190 122.596 122.820 -0.058 0.000 2.346 108 A HA 0.345 4.665 4.320 -0.000 0.000 0.252 108 A C 1.302 178.973 177.584 0.145 0.000 1.089 108 A CA 0.162 52.199 52.037 -0.001 0.000 0.797 108 A CB 0.483 19.515 19.000 0.052 0.000 1.047 108 A HN 0.434 nan 8.150 nan 0.000 0.494 109 S N -0.838 115.016 115.700 0.256 0.000 2.436 109 S HA 0.080 4.550 4.470 -0.000 0.000 0.228 109 S C -0.166 174.439 174.600 0.008 0.000 1.014 109 S CA 1.050 59.400 58.200 0.249 0.000 0.950 109 S CB -0.292 63.106 63.200 0.330 0.000 0.784 109 S HN 0.590 nan 8.310 nan 0.000 0.504 110 Y N 1.415 121.795 120.300 0.133 0.000 2.549 110 Y HA 0.452 5.002 4.550 -0.000 0.000 0.339 110 Y C 0.685 176.634 175.900 0.082 0.000 1.053 110 Y CA -1.606 56.558 58.100 0.106 0.000 1.105 110 Y CB 0.834 39.358 38.460 0.108 0.000 1.258 110 Y HN -0.031 nan 8.280 nan 0.000 0.478 111 S N 1.092 116.914 115.700 0.202 0.000 2.584 111 S HA 0.138 4.607 4.470 -0.000 0.000 0.270 111 S C 0.964 175.631 174.600 0.112 0.000 1.346 111 S CA -0.552 57.716 58.200 0.114 0.000 1.018 111 S CB 0.390 63.637 63.200 0.078 0.000 0.899 111 S HN 0.733 nan 8.310 nan 0.000 0.542 112 L N 0.582 121.826 121.223 0.033 0.000 2.079 112 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 112 L C 2.657 179.582 176.870 0.092 0.000 1.081 112 L CA 1.531 56.401 54.840 0.051 0.000 0.752 112 L CB -0.792 41.192 42.059 -0.125 0.000 0.896 112 L HN 0.678 nan 8.230 nan 0.000 0.433 113 E N 0.269 120.501 120.200 0.054 0.000 2.031 113 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 113 E C 1.883 178.523 176.600 0.066 0.000 0.994 113 E CA 1.352 57.782 56.400 0.051 0.000 0.800 113 E CB -0.244 29.477 29.700 0.035 0.000 0.752 113 E HN 0.378 nan 8.360 nan 0.000 0.447 114 D N 0.055 120.513 120.400 0.097 0.000 2.117 114 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 114 D C 2.053 178.399 176.300 0.077 0.000 0.987 114 D CA 0.863 54.928 54.000 0.109 0.000 0.829 114 D CB -0.202 40.721 40.800 0.205 0.000 0.961 114 D HN 0.205 nan 8.370 nan 0.000 0.460 115 I N 0.507 121.137 120.570 0.101 0.000 2.142 115 I HA -0.225 3.945 4.170 -0.000 0.000 0.240 115 I C 2.490 178.639 176.117 0.053 0.000 1.078 115 I CA 0.658 62.011 61.300 0.089 0.000 1.343 115 I CB -0.285 37.801 38.000 0.144 0.000 1.046 115 I HN -0.121 nan 8.210 nan 0.000 0.405 116 V N 1.198 121.133 119.914 0.034 0.000 2.407 116 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 116 V C 2.733 178.820 176.094 -0.012 0.000 1.055 116 V CA 1.968 64.250 62.300 -0.030 0.000 1.049 116 V CB -1.036 30.755 31.823 -0.053 0.000 0.662 116 V HN 0.507 nan 8.190 nan 0.000 0.455 117 A N 0.002 122.828 122.820 0.010 0.000 1.933 117 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 117 A C 2.390 179.978 177.584 0.006 0.000 1.175 117 A CA 1.999 54.042 52.037 0.010 0.000 0.628 117 A CB -0.668 18.345 19.000 0.022 0.000 0.814 117 A HN 0.587 nan 8.150 nan 0.000 0.444 118 A N -1.189 121.635 122.820 0.007 0.000 2.015 118 A HA 0.420 4.740 4.320 -0.000 0.000 0.219 118 A C 1.340 178.924 177.584 0.001 0.000 1.163 118 A CA 1.533 53.571 52.037 0.001 0.000 0.646 118 A CB -0.370 18.625 19.000 -0.009 0.000 0.806 118 A HN 1.417 nan 8.150 nan 0.000 0.448 119 A N -1.131 121.690 122.820 0.002 0.000 3.300 119 A HA 0.589 4.909 4.320 -0.000 0.000 0.300 119 A C -1.697 175.879 177.584 -0.015 0.000 1.099 119 A CA -0.780 51.256 52.037 -0.002 0.000 0.846 119 A CB 0.344 19.351 19.000 0.011 0.000 1.255 119 A HN 0.071 nan 8.150 nan 0.000 0.519 120 P HA -0.225 nan 4.420 nan 0.000 0.217 120 P C 0.902 178.184 177.300 -0.030 0.000 1.162 120 P CA 1.689 64.773 63.100 -0.027 0.000 0.901 120 P CB 0.355 32.045 31.700 -0.016 0.000 0.793 121 E N -1.107 119.082 120.200 -0.017 0.000 2.502 121 E HA 0.153 4.503 4.350 -0.000 0.000 0.194 121 E C 1.104 177.709 176.600 0.007 0.000 1.062 121 E CA -0.001 56.393 56.400 -0.010 0.000 0.867 121 E CB -0.877 28.817 29.700 -0.009 0.000 0.888 121 E HN 0.149 nan 8.360 nan 0.000 0.510 122 G N 0.782 109.585 108.800 0.006 0.000 2.380 122 G HA2 0.015 3.975 3.960 -0.000 0.000 0.242 122 G HA3 0.015 3.975 3.960 -0.000 0.000 0.242 122 G C -0.647 174.308 174.900 0.091 0.000 1.298 122 G CA -0.450 44.674 45.100 0.040 0.000 0.878 122 G HN 0.291 nan 8.290 nan 0.000 0.542 123 F N 4.432 124.350 119.950 -0.054 0.000 2.472 123 F HA 0.507 5.033 4.527 -0.000 0.000 0.364 123 F C 0.911 176.675 175.800 -0.060 0.000 1.090 123 F CA -1.134 56.837 58.000 -0.048 0.000 1.188 123 F CB 0.494 39.461 39.000 -0.054 0.000 1.105 123 F HN 0.587 nan 8.300 nan 0.000 0.536 124 R N 4.906 125.338 120.500 -0.113 0.000 2.643 124 R HA 0.407 4.747 4.340 -0.000 0.000 0.269 124 R C -2.228 174.149 176.300 0.128 0.000 1.037 124 R CA -0.972 54.979 56.100 -0.247 0.000 0.894 124 R CB 1.054 31.178 30.300 -0.293 0.000 1.238 124 R HN 0.457 nan 8.270 nan 0.000 0.459 125 W N 1.599 122.845 121.300 -0.090 0.000 2.671 125 W HA 0.575 5.235 4.660 -0.000 0.000 0.360 125 W C -0.797 175.866 176.519 0.239 0.000 1.128 125 W CA -1.435 55.954 57.345 0.074 0.000 1.184 125 W CB 1.106 30.515 29.460 -0.085 0.000 1.415 125 W HN 0.456 nan 8.180 nan 0.000 0.604 126 F N 2.637 122.670 119.950 0.139 0.000 2.507 126 F HA 0.281 4.807 4.527 -0.000 0.000 0.328 126 F C -0.153 175.502 175.800 -0.243 0.000 1.136 126 F CA -1.118 56.755 58.000 -0.212 0.000 0.930 126 F CB 1.329 39.945 39.000 -0.641 0.000 1.166 126 F HN 0.136 nan 8.300 nan 0.000 0.436 127 Q N 7.132 126.435 119.800 -0.830 0.000 2.360 127 Q HA 0.330 4.670 4.340 -0.000 0.000 0.254 127 Q C -2.024 173.171 176.000 -1.341 0.000 0.975 127 Q CA -0.640 54.641 55.803 -0.869 0.000 0.912 127 Q CB 1.303 29.672 28.738 -0.615 0.000 1.212 127 Q HN 0.793 nan 8.270 nan 0.000 0.452 128 L N 5.651 126.179 121.223 -1.158 0.000 2.305 128 L HA 0.383 4.723 4.340 -0.000 0.000 0.284 128 L C -1.644 174.809 176.870 -0.694 0.000 1.013 128 L CA -0.505 53.755 54.840 -0.966 0.000 0.819 128 L CB 1.121 42.773 42.059 -0.677 0.000 1.227 128 L HN 0.488 nan 8.230 nan 0.000 0.417 129 Y N 5.424 125.417 120.300 -0.512 0.000 2.539 129 Y HA 0.274 4.824 4.550 -0.000 0.000 0.352 129 Y C 0.608 176.272 175.900 -0.394 0.000 1.004 129 Y CA -0.411 57.429 58.100 -0.433 0.000 1.278 129 Y CB 0.992 39.226 38.460 -0.377 0.000 1.136 129 Y HN 0.590 nan 8.280 nan 0.000 0.528 130 M N 4.345 123.711 119.600 -0.390 0.000 2.250 130 M HA 0.053 4.533 4.480 -0.000 0.000 0.337 130 M C -0.344 175.745 176.300 -0.352 0.000 1.161 130 M CA 0.726 55.732 55.300 -0.491 0.000 1.088 130 M CB 0.205 32.299 32.600 -0.844 0.000 1.639 130 M HN 0.484 nan 8.290 nan 0.000 0.447 131 K N 1.061 121.213 120.400 -0.414 0.000 2.346 131 K HA 0.471 4.791 4.320 -0.000 0.000 0.238 131 K C 0.904 177.318 176.600 -0.311 0.000 1.039 131 K CA -0.787 55.294 56.287 -0.342 0.000 0.861 131 K CB 1.496 33.712 32.500 -0.473 0.000 1.278 131 K HN 0.594 nan 8.250 nan 0.000 0.460 132 S N 0.698 116.312 115.700 -0.143 0.000 2.359 132 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 132 S C 0.596 175.237 174.600 0.069 0.000 1.035 132 S CA 1.327 59.537 58.200 0.017 0.000 1.018 132 S CB -0.192 63.019 63.200 0.019 0.000 0.876 132 S HN 0.618 nan 8.310 nan 0.000 0.448 133 D N -0.159 120.228 120.400 -0.023 0.000 2.348 133 D HA 0.039 4.679 4.640 -0.000 0.000 0.259 133 D C -0.376 175.976 176.300 0.086 0.000 1.296 133 D CA -0.271 53.774 54.000 0.075 0.000 0.931 133 D CB 0.091 40.916 40.800 0.043 0.000 1.067 133 D HN 0.294 nan 8.370 nan 0.000 0.503 134 W N 2.380 123.747 121.300 0.111 0.000 2.937 134 W HA 0.036 4.696 4.660 -0.000 0.000 0.245 134 W C 1.619 178.214 176.519 0.125 0.000 1.306 134 W CA -0.209 57.212 57.345 0.127 0.000 1.470 134 W CB 0.375 29.893 29.460 0.096 0.000 1.132 134 W HN 0.404 nan 8.180 nan 0.000 0.675 135 D N -0.570 119.999 120.400 0.283 0.000 2.162 135 D HA -0.161 4.479 4.640 -0.000 0.000 0.203 135 D C 1.843 178.244 176.300 0.168 0.000 0.967 135 D CA 0.987 55.104 54.000 0.196 0.000 0.840 135 D CB -0.630 40.263 40.800 0.155 0.000 0.972 135 D HN 0.182 nan 8.370 nan 0.000 0.482 136 F N 2.288 122.250 119.950 0.021 0.000 2.186 136 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 136 F C 1.754 177.525 175.800 -0.048 0.000 1.090 136 F CA 1.252 59.241 58.000 -0.018 0.000 1.307 136 F CB -0.401 38.576 39.000 -0.039 0.000 1.019 136 F HN -0.126 nan 8.300 nan 0.000 0.489 137 N N 0.748 119.579 118.700 0.220 0.000 2.039 137 N HA -0.243 4.496 4.740 -0.000 0.000 0.193 137 N C 1.843 177.353 175.510 -0.000 0.000 1.044 137 N CA 1.715 54.786 53.050 0.034 0.000 0.847 137 N CB -0.327 38.030 38.487 -0.217 0.000 1.030 137 N HN 0.392 nan 8.380 nan 0.000 0.422 138 K N 1.158 121.616 120.400 0.097 0.000 2.211 138 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 138 K C 1.716 178.311 176.600 -0.008 0.000 1.050 138 K CA 1.238 57.574 56.287 0.081 0.000 0.945 138 K CB -0.066 32.514 32.500 0.133 0.000 0.732 138 K HN 0.258 nan 8.250 nan 0.000 0.451 139 Q N -0.203 119.561 119.800 -0.059 0.000 2.172 139 Q HA 0.049 4.389 4.340 -0.000 0.000 0.200 139 Q C 2.164 178.041 176.000 -0.205 0.000 0.964 139 Q CA 0.989 56.722 55.803 -0.117 0.000 0.855 139 Q CB 0.044 28.710 28.738 -0.120 0.000 0.918 139 Q HN 0.333 nan 8.270 nan 0.000 0.444 140 M N -0.202 119.215 119.600 -0.305 0.000 2.156 140 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 140 M C 2.204 178.382 176.300 -0.202 0.000 1.067 140 M CA 1.089 56.187 55.300 -0.337 0.000 1.131 140 M CB -0.467 31.890 32.600 -0.405 0.000 1.368 140 M HN 0.096 nan 8.290 nan 0.000 0.416 141 V N 0.383 120.231 119.914 -0.109 0.000 2.295 141 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 141 V C 2.337 178.391 176.094 -0.067 0.000 1.049 141 V CA 1.612 63.880 62.300 -0.053 0.000 1.024 141 V CB -0.785 31.038 31.823 -0.000 0.000 0.648 141 V HN 0.513 nan 8.190 nan 0.000 0.447 142 Q N -0.427 119.337 119.800 -0.060 0.000 2.124 142 Q HA -0.229 4.110 4.340 -0.000 0.000 0.202 142 Q C 2.470 178.427 176.000 -0.072 0.000 0.977 142 Q CA 1.624 57.400 55.803 -0.045 0.000 0.850 142 Q CB -0.274 28.445 28.738 -0.032 0.000 0.901 142 Q HN 0.530 nan 8.270 nan 0.000 0.429 143 R N 0.436 120.860 120.500 -0.127 0.000 2.096 143 R HA -0.147 4.192 4.340 -0.000 0.000 0.235 143 R C 2.104 178.298 176.300 -0.178 0.000 1.127 143 R CA 1.239 57.247 56.100 -0.154 0.000 0.968 143 R CB -0.168 30.001 30.300 -0.219 0.000 0.861 143 R HN 0.238 nan 8.270 nan 0.000 0.440 144 A N 0.828 123.485 122.820 -0.272 0.000 1.873 144 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 144 A C 1.895 179.499 177.584 0.032 0.000 1.186 144 A CA 1.424 53.262 52.037 -0.332 0.000 0.616 144 A CB -0.400 18.282 19.000 -0.531 0.000 0.823 144 A HN 0.467 nan 8.150 nan 0.000 0.442 145 E N -0.206 120.001 120.200 0.012 0.000 2.085 145 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 145 E C 2.288 178.926 176.600 0.063 0.000 0.994 145 E CA 0.999 57.436 56.400 0.062 0.000 0.801 145 E CB -0.284 29.435 29.700 0.031 0.000 0.743 145 E HN 0.618 nan 8.360 nan 0.000 0.453 146 A N 0.977 123.815 122.820 0.030 0.000 1.902 146 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 146 A C 2.084 179.694 177.584 0.043 0.000 1.181 146 A CA 1.054 53.105 52.037 0.023 0.000 0.623 146 A CB -0.531 18.468 19.000 -0.003 0.000 0.818 146 A HN 0.164 nan 8.150 nan 0.000 0.443 147 L N -1.350 119.925 121.223 0.086 0.000 2.610 147 L HA 0.125 4.464 4.340 -0.000 0.000 0.232 147 L C 1.702 178.593 176.870 0.036 0.000 1.149 147 L CA 0.605 55.507 54.840 0.102 0.000 0.872 147 L CB -0.202 41.996 42.059 0.232 0.000 0.992 147 L HN 0.637 nan 8.230 nan 0.000 0.447 148 G N -1.012 107.832 108.800 0.074 0.000 2.176 148 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.232 148 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.232 148 G C 0.123 175.029 174.900 0.009 0.000 0.986 148 G CA -0.650 44.455 45.100 0.007 0.000 0.643 148 G HN 0.120 nan 8.290 nan 0.000 0.522 149 F N 1.377 121.342 119.950 0.026 0.000 2.578 149 F HA 0.355 4.882 4.527 -0.000 0.000 0.376 149 F C 1.743 177.615 175.800 0.120 0.000 1.085 149 F CA 0.444 58.490 58.000 0.076 0.000 1.260 149 F CB 0.807 39.825 39.000 0.029 0.000 1.095 149 F HN -0.057 nan 8.300 nan 0.000 0.573 150 K N 2.421 123.040 120.400 0.366 0.000 2.437 150 K HA 0.527 4.847 4.320 -0.000 0.000 0.198 150 K C -0.120 176.547 176.600 0.112 0.000 1.024 150 K CA 0.102 56.579 56.287 0.316 0.000 1.148 150 K CB 0.188 33.011 32.500 0.538 0.000 0.860 150 K HN 0.641 nan 8.250 nan 0.000 0.515 151 A N 0.743 123.548 122.820 -0.024 0.000 2.590 151 A HA 0.445 4.765 4.320 -0.000 0.000 0.294 151 A C -2.232 175.213 177.584 -0.232 0.000 1.046 151 A CA -0.848 50.951 52.037 -0.397 0.000 0.684 151 A CB 0.926 19.102 19.000 -1.375 0.000 1.279 151 A HN 0.074 nan 8.150 nan 0.000 0.415 152 L N 1.447 122.521 121.223 -0.248 0.000 2.305 152 L HA 0.655 4.994 4.340 -0.000 0.000 0.284 152 L C -0.646 176.069 176.870 -0.259 0.000 1.013 152 L CA -0.350 54.382 54.840 -0.181 0.000 0.819 152 L CB 1.704 43.690 42.059 -0.123 0.000 1.227 152 L HN 0.535 nan 8.230 nan 0.000 0.417 153 V N 5.880 125.627 119.914 -0.279 0.000 2.370 153 V HA 0.442 4.562 4.120 -0.000 0.000 0.279 153 V C -0.103 175.769 176.094 -0.371 0.000 1.029 153 V CA -0.568 61.564 62.300 -0.281 0.000 0.870 153 V CB 1.575 33.263 31.823 -0.225 0.000 0.984 153 V HN 0.407 nan 8.190 nan 0.000 0.451 154 I N 4.008 124.393 120.570 -0.308 0.000 2.354 154 I HA 0.281 4.451 4.170 -0.000 0.000 0.286 154 I C 0.506 176.437 176.117 -0.311 0.000 1.007 154 I CA -0.062 61.019 61.300 -0.366 0.000 1.167 154 I CB 1.472 39.293 38.000 -0.297 0.000 1.320 154 I HN 0.496 nan 8.210 nan 0.000 0.458 155 T N 7.331 121.653 114.554 -0.387 0.000 2.729 155 T HA 0.309 4.658 4.350 -0.000 0.000 0.296 155 T C 1.610 176.239 174.700 -0.119 0.000 0.928 155 T CA -0.194 61.766 62.100 -0.234 0.000 1.045 155 T CB 0.682 69.386 68.868 -0.273 0.000 0.902 155 T HN 0.593 nan 8.240 nan 0.000 0.500 156 I N 0.598 121.124 120.570 -0.073 0.000 3.968 156 I HA 0.223 4.393 4.170 -0.000 0.000 0.328 156 I C 0.900 177.009 176.117 -0.013 0.000 1.290 156 I CA -0.112 61.150 61.300 -0.063 0.000 1.163 156 I CB 0.046 37.962 38.000 -0.139 0.000 1.024 156 I HN 0.365 nan 8.210 nan 0.000 0.413 157 D N 0.384 120.805 120.400 0.034 0.000 2.395 157 D HA 0.048 4.687 4.640 -0.000 0.000 0.226 157 D C 0.287 176.583 176.300 -0.007 0.000 1.146 157 D CA 0.001 54.019 54.000 0.030 0.000 0.830 157 D CB -0.044 40.794 40.800 0.064 0.000 0.958 157 D HN 0.168 nan 8.370 nan 0.000 0.501 158 T N 1.508 116.073 114.554 0.019 0.000 3.624 158 T HA 0.199 4.548 4.350 -0.000 0.000 0.244 158 T C -1.753 172.927 174.700 -0.034 0.000 1.063 158 T CA -0.786 61.293 62.100 -0.035 0.000 1.252 158 T CB 1.417 70.288 68.868 0.006 0.000 1.021 158 T HN 0.074 nan 8.240 nan 0.000 0.590 159 P HA 0.084 nan 4.420 nan 0.000 0.220 159 P C 0.519 177.788 177.300 -0.051 0.000 1.148 159 P CA 0.643 63.730 63.100 -0.021 0.000 0.803 159 P CB 0.720 32.416 31.700 -0.006 0.000 0.782 160 V N -0.774 119.102 119.914 -0.064 0.000 3.114 160 V HA 0.320 4.440 4.120 -0.000 0.000 0.308 160 V C -0.848 175.191 176.094 -0.091 0.000 1.168 160 V CA -1.444 60.812 62.300 -0.073 0.000 1.015 160 V CB 2.347 34.140 31.823 -0.049 0.000 1.050 160 V HN -0.214 nan 8.190 nan 0.000 0.433 161 L N 3.517 124.686 121.223 -0.090 0.000 2.417 161 L HA 0.482 4.822 4.340 -0.000 0.000 0.268 161 L C 1.208 178.034 176.870 -0.075 0.000 1.158 161 L CA 0.468 55.254 54.840 -0.091 0.000 0.819 161 L CB 0.863 42.883 42.059 -0.066 0.000 1.112 161 L HN 0.859 nan 8.230 nan 0.000 0.458 162 G N 1.106 109.852 108.800 -0.089 0.000 2.636 162 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.246 162 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.246 162 G C -0.054 174.823 174.900 -0.037 0.000 1.216 162 G CA -0.435 44.626 45.100 -0.065 0.000 0.854 162 G HN 0.811 nan 8.290 nan 0.000 0.572 163 N N 0.495 119.179 118.700 -0.027 0.000 2.719 163 N HA 0.096 4.836 4.740 -0.000 0.000 0.243 163 N C -0.250 175.252 175.510 -0.014 0.000 1.104 163 N CA -0.306 52.734 53.050 -0.016 0.000 0.981 163 N CB 0.105 38.584 38.487 -0.012 0.000 1.290 163 N HN 0.296 nan 8.380 nan 0.000 0.513 164 R N 2.792 123.286 120.500 -0.010 0.000 2.296 164 R HA 0.167 4.507 4.340 -0.000 0.000 0.327 164 R C 1.290 177.588 176.300 -0.003 0.000 1.137 164 R CA -0.310 55.783 56.100 -0.013 0.000 1.020 164 R CB 0.716 31.013 30.300 -0.006 0.000 1.110 164 R HN 0.460 nan 8.270 nan 0.000 0.499 165 R N 1.475 121.970 120.500 -0.008 0.000 2.103 165 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 165 R C 1.680 177.984 176.300 0.006 0.000 1.142 165 R CA 1.713 57.813 56.100 -0.000 0.000 0.960 165 R CB -0.113 30.187 30.300 -0.001 0.000 0.858 165 R HN 0.462 nan 8.270 nan 0.000 0.439 166 R N 0.528 121.030 120.500 0.004 0.000 2.080 166 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 166 R C 1.884 178.204 176.300 0.032 0.000 1.137 166 R CA 1.808 57.919 56.100 0.017 0.000 0.943 166 R CB -0.384 29.922 30.300 0.010 0.000 0.846 166 R HN 0.253 nan 8.270 nan 0.000 0.431 167 D N 0.550 120.975 120.400 0.042 0.000 2.116 167 D HA -0.160 4.479 4.640 -0.000 0.000 0.193 167 D C 1.762 178.080 176.300 0.030 0.000 0.998 167 D CA 1.342 55.378 54.000 0.059 0.000 0.836 167 D CB -0.140 40.716 40.800 0.094 0.000 0.951 167 D HN 0.213 nan 8.370 nan 0.000 0.449 168 K N 0.298 120.710 120.400 0.020 0.000 2.026 168 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 168 K C 2.256 178.861 176.600 0.007 0.000 1.048 168 K CA 0.793 57.085 56.287 0.008 0.000 0.929 168 K CB -0.056 32.446 32.500 0.004 0.000 0.713 168 K HN 0.055 nan 8.250 nan 0.000 0.439 169 R N 0.645 121.152 120.500 0.012 0.000 2.148 169 R HA -0.032 4.307 4.340 -0.000 0.000 0.227 169 R C 1.229 177.537 176.300 0.014 0.000 1.103 169 R CA 0.915 57.022 56.100 0.012 0.000 0.983 169 R CB -0.063 30.246 30.300 0.016 0.000 0.874 169 R HN 0.204 nan 8.270 nan 0.000 0.451 170 N N 1.037 119.748 118.700 0.019 0.000 2.322 170 N HA -0.034 4.706 4.740 -0.000 0.000 0.194 170 N C -0.302 175.211 175.510 0.005 0.000 1.126 170 N CA 0.236 53.298 53.050 0.019 0.000 0.845 170 N CB 0.463 38.971 38.487 0.034 0.000 0.976 170 N HN 0.179 nan 8.380 nan 0.000 0.475 171 Q N 0.513 120.313 119.800 0.000 0.000 2.461 171 Q HA -0.228 4.111 4.340 -0.000 0.000 0.273 171 Q C -0.068 175.918 176.000 -0.024 0.000 1.163 171 Q CA 0.355 56.151 55.803 -0.011 0.000 0.929 171 Q CB -2.046 26.683 28.738 -0.014 0.000 1.334 171 Q HN 0.392 nan 8.270 nan 0.000 0.499 172 L N -1.869 119.341 121.223 -0.022 0.000 7.381 172 L HA -0.447 3.893 4.340 -0.000 0.000 0.062 172 L C 1.007 177.836 176.870 -0.069 0.000 1.359 172 L CA 1.574 56.384 54.840 -0.051 0.000 1.578 172 L CB -1.082 40.937 42.059 -0.067 0.000 2.791 172 L HN 0.807 nan 8.230 nan 0.000 1.130 173 N N -2.094 116.542 118.700 -0.107 0.000 3.189 173 N HA -0.142 4.598 4.740 -0.000 0.000 0.231 173 N C -0.546 174.873 175.510 -0.152 0.000 1.035 173 N CA 0.656 53.639 53.050 -0.111 0.000 0.946 173 N CB -1.446 36.997 38.487 -0.073 0.000 1.092 173 N HN 0.520 nan 8.380 nan 0.000 0.532 174 L N 2.050 123.138 121.223 -0.226 0.000 2.949 174 L HA -0.061 4.279 4.340 -0.000 0.000 0.293 174 L C -0.157 176.554 176.870 -0.265 0.000 1.021 174 L CA 1.475 56.125 54.840 -0.316 0.000 1.064 174 L CB -0.135 41.600 42.059 -0.539 0.000 1.524 174 L HN 0.109 nan 8.230 nan 0.000 0.435 175 E N 4.699 124.794 120.200 -0.175 0.000 2.183 175 E HA 0.511 4.861 4.350 -0.000 0.000 0.250 175 E C 0.100 176.646 176.600 -0.091 0.000 0.901 175 E CA -0.204 56.119 56.400 -0.128 0.000 0.741 175 E CB 1.244 30.894 29.700 -0.084 0.000 1.182 175 E HN 0.625 nan 8.360 nan 0.000 0.425 182 D N -0.506 119.673 120.400 -0.368 0.000 2.912 182 D HA 0.185 4.825 4.640 -0.000 0.000 0.170 182 D C 0.323 176.564 176.300 -0.098 0.000 1.484 182 D CA 0.186 54.056 54.000 -0.215 0.000 1.542 182 D CB 0.010 40.665 40.800 -0.242 0.000 1.344 182 D HN 0.504 nan 8.370 nan 0.000 0.222 183 L N 2.802 123.989 121.223 -0.060 0.000 2.865 183 L HA 0.087 4.427 4.340 -0.000 0.000 0.283 183 L C 1.140 178.057 176.870 0.078 0.000 1.101 183 L CA -0.052 54.812 54.840 0.040 0.000 1.061 183 L CB -1.256 40.860 42.059 0.094 0.000 1.437 183 L HN 0.175 nan 8.230 nan 0.000 0.460 184 R N 3.465 123.984 120.500 0.032 0.000 2.678 184 R HA 0.391 4.730 4.340 -0.000 0.000 0.264 184 R C 0.586 176.900 176.300 0.024 0.000 0.995 184 R CA 0.363 56.459 56.100 -0.006 0.000 1.098 184 R CB -0.269 30.015 30.300 -0.027 0.000 0.949 184 R HN 0.792 nan 8.270 nan 0.000 0.422 185 A N 2.368 125.101 122.820 -0.144 0.000 2.409 185 A HA 0.495 4.815 4.320 -0.000 0.000 0.267 185 A C 0.468 177.965 177.584 -0.146 0.000 1.127 185 A CA -0.469 51.391 52.037 -0.294 0.000 0.795 185 A CB 0.177 18.705 19.000 -0.788 0.000 1.061 185 A HN 0.802 nan 8.150 nan 0.000 0.502 186 L N 2.462 123.654 121.223 -0.052 0.000 2.559 186 L HA 0.075 4.414 4.340 -0.000 0.000 0.274 186 L C 2.010 178.801 176.870 -0.132 0.000 1.205 186 L CA 0.247 55.033 54.840 -0.090 0.000 0.907 186 L CB 0.411 42.391 42.059 -0.132 0.000 1.153 186 L HN 0.974 nan 8.230 nan 0.000 0.490 187 K N 2.642 122.977 120.400 -0.108 0.000 2.589 187 K HA 0.235 4.555 4.320 -0.000 0.000 0.195 187 K C 0.604 177.142 176.600 -0.103 0.000 1.040 187 K CA 1.799 58.022 56.287 -0.106 0.000 0.950 187 K CB -1.007 31.445 32.500 -0.080 0.000 0.781 187 K HN 0.897 nan 8.250 nan 0.000 0.486 203 S N 0.811 116.563 115.700 0.086 0.000 2.847 203 S HA 0.306 4.776 4.470 -0.000 0.000 0.254 203 S C -0.075 174.600 174.600 0.126 0.000 1.039 203 S CA -0.178 58.075 58.200 0.088 0.000 1.113 203 S CB -0.397 62.850 63.200 0.078 0.000 1.092 203 S HN 1.036 nan 8.310 nan 0.000 0.620 204 F N 3.786 123.742 119.950 0.010 0.000 2.612 204 F HA 0.277 4.804 4.527 -0.000 0.000 0.389 204 F C 0.526 176.294 175.800 -0.053 0.000 1.055 204 F CA -0.115 57.894 58.000 0.015 0.000 1.232 204 F CB 0.014 38.997 39.000 -0.029 0.000 1.044 204 F HN 0.423 nan 8.300 nan 0.000 0.560 205 C N 3.698 122.679 119.300 -0.533 0.000 3.161 205 C HA 0.453 4.912 4.460 -0.000 0.000 0.330 205 C C 1.152 175.795 174.990 -0.579 0.000 1.396 205 C CA -1.282 57.485 59.018 -0.420 0.000 1.536 205 C CB 0.356 28.003 27.740 -0.156 0.000 1.978 205 C HN 1.016 nan 8.230 nan 0.000 0.454 206 W N 0.793 121.908 121.300 -0.309 0.000 2.321 206 W HA -0.105 4.554 4.660 -0.000 0.000 0.306 206 W C 2.256 178.553 176.519 -0.370 0.000 1.217 206 W CA 1.863 58.959 57.345 -0.417 0.000 1.257 206 W CB -0.459 28.777 29.460 -0.374 0.000 1.145 206 W HN 0.686 nan 8.180 nan 0.000 0.509 207 N N 0.218 118.927 118.700 0.015 0.000 2.223 207 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 207 N C 0.936 176.388 175.510 -0.098 0.000 1.016 207 N CA 1.627 54.690 53.050 0.022 0.000 0.863 207 N CB -0.699 37.792 38.487 0.006 0.000 0.983 207 N HN 0.187 nan 8.380 nan 0.000 0.429 208 D N 0.895 121.127 120.400 -0.281 0.000 2.263 208 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 208 D C 2.028 178.276 176.300 -0.088 0.000 0.971 208 D CA 0.168 53.991 54.000 -0.295 0.000 0.867 208 D CB -0.180 40.288 40.800 -0.553 0.000 0.929 208 D HN 0.272 nan 8.370 nan 0.000 0.492 209 L N 0.362 121.523 121.223 -0.103 0.000 2.131 209 L HA -0.160 4.179 4.340 -0.000 0.000 0.210 209 L C 2.292 179.258 176.870 0.160 0.000 1.092 209 L CA 0.820 55.745 54.840 0.141 0.000 0.759 209 L CB -0.154 41.972 42.059 0.112 0.000 0.903 209 L HN -0.027 nan 8.230 nan 0.000 0.435 210 S N -0.210 115.556 115.700 0.110 0.000 2.383 210 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 210 S C 1.753 176.370 174.600 0.029 0.000 1.026 210 S CA 0.906 59.155 58.200 0.082 0.000 0.981 210 S CB -0.201 63.033 63.200 0.057 0.000 0.818 210 S HN 0.245 nan 8.310 nan 0.000 0.472 211 L N 2.014 123.208 121.223 -0.048 0.000 2.017 211 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 211 L C 1.987 178.880 176.870 0.040 0.000 1.073 211 L CA 1.575 56.322 54.840 -0.155 0.000 0.745 211 L CB -0.842 40.874 42.059 -0.570 0.000 0.894 211 L HN 0.310 nan 8.230 nan 0.000 0.432 212 L N -0.862 120.513 121.223 0.253 0.000 2.046 212 L HA -0.270 4.070 4.340 -0.000 0.000 0.208 212 L C 2.457 179.449 176.870 0.203 0.000 1.077 212 L CA 1.505 56.579 54.840 0.390 0.000 0.747 212 L CB -0.203 42.131 42.059 0.459 0.000 0.896 212 L HN 0.468 nan 8.230 nan 0.000 0.432 213 Q N -0.998 118.893 119.800 0.151 0.000 2.437 213 Q HA -0.136 4.204 4.340 -0.000 0.000 0.210 213 Q C 2.004 178.048 176.000 0.074 0.000 0.972 213 Q CA 1.338 57.203 55.803 0.102 0.000 0.903 213 Q CB 0.057 28.853 28.738 0.096 0.000 0.967 213 Q HN 0.610 nan 8.270 nan 0.000 0.486 214 S N -0.301 115.440 115.700 0.069 0.000 2.548 214 S HA 0.038 4.508 4.470 -0.000 0.000 0.215 214 S C 1.607 176.239 174.600 0.055 0.000 0.976 214 S CA -0.119 58.108 58.200 0.044 0.000 0.908 214 S CB -0.118 63.092 63.200 0.017 0.000 0.781 214 S HN 0.527 nan 8.310 nan 0.000 0.519 215 I N -1.813 118.808 120.570 0.085 0.000 4.139 215 I HA 0.419 4.588 4.170 -0.000 0.000 0.335 215 I C 0.315 176.475 176.117 0.072 0.000 1.327 215 I CA -0.181 61.171 61.300 0.088 0.000 1.112 215 I CB 0.779 38.861 38.000 0.137 0.000 1.058 215 I HN 0.208 nan 8.210 nan 0.000 0.396 216 T N 1.025 115.619 114.554 0.068 0.000 2.894 216 T HA 0.505 4.855 4.350 -0.000 0.000 0.309 216 T C 0.012 174.736 174.700 0.041 0.000 1.208 216 T CA -0.625 61.504 62.100 0.050 0.000 1.016 216 T CB 1.761 70.657 68.868 0.047 0.000 1.192 216 T HN 0.461 nan 8.240 nan 0.000 0.491 217 R N 2.658 123.177 120.500 0.032 0.000 2.397 217 R HA 0.478 4.818 4.340 -0.000 0.000 0.241 217 R C 0.440 176.752 176.300 0.021 0.000 0.914 217 R CA -0.184 55.933 56.100 0.027 0.000 1.071 217 R CB -0.612 29.704 30.300 0.026 0.000 1.116 217 R HN 0.414 nan 8.270 nan 0.000 0.524 218 L N 3.562 124.794 121.223 0.015 0.000 2.456 218 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 218 L C -1.709 175.142 176.870 -0.033 0.000 1.189 218 L CA -1.956 52.882 54.840 -0.003 0.000 0.846 218 L CB 0.336 42.392 42.059 -0.005 0.000 1.111 218 L HN 0.045 nan 8.230 nan 0.000 0.475 219 P HA 0.107 nan 4.420 nan 0.000 0.268 219 P C -0.745 176.465 177.300 -0.149 0.000 1.205 219 P CA 0.171 63.219 63.100 -0.087 0.000 0.771 219 P CB 0.793 32.435 31.700 -0.097 0.000 0.858 220 I N 3.334 123.845 120.570 -0.098 0.000 2.354 220 I HA 0.293 4.462 4.170 -0.000 0.000 0.292 220 I C 0.113 176.164 176.117 -0.109 0.000 0.989 220 I CA -0.886 60.351 61.300 -0.105 0.000 1.188 220 I CB 1.171 39.158 38.000 -0.022 0.000 1.342 220 I HN 0.127 nan 8.210 nan 0.000 0.457 221 I N 7.272 127.741 120.570 -0.169 0.000 2.362 221 I HA 0.277 4.446 4.170 -0.000 0.000 0.289 221 I C -0.524 175.549 176.117 -0.073 0.000 0.994 221 I CA -0.427 60.814 61.300 -0.099 0.000 1.158 221 I CB 1.408 39.321 38.000 -0.145 0.000 1.315 221 I HN 0.263 nan 8.210 nan 0.000 0.451 222 L N 6.798 128.013 121.223 -0.013 0.000 2.265 222 L HA 0.408 4.748 4.340 -0.000 0.000 0.288 222 L C 0.166 177.024 176.870 -0.020 0.000 1.058 222 L CA -0.208 54.617 54.840 -0.025 0.000 0.809 222 L CB 0.562 42.639 42.059 0.030 0.000 1.179 222 L HN 0.491 nan 8.230 nan 0.000 0.429 223 K N 2.243 122.600 120.400 -0.070 0.000 2.265 223 K HA 0.618 4.938 4.320 -0.000 0.000 0.267 223 K C 0.550 177.130 176.600 -0.033 0.000 0.994 223 K CA 0.243 56.490 56.287 -0.067 0.000 0.860 223 K CB 0.864 33.279 32.500 -0.142 0.000 1.099 223 K HN 0.698 nan 8.250 nan 0.000 0.448 224 G N 3.966 112.769 108.800 0.005 0.000 2.227 224 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.168 224 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.168 224 G C 0.032 174.962 174.900 0.049 0.000 1.006 224 G CA -0.542 44.580 45.100 0.037 0.000 0.684 224 G HN 0.575 nan 8.290 nan 0.000 0.489 225 I N 1.316 121.919 120.570 0.055 0.000 2.618 225 I HA 0.250 4.420 4.170 -0.000 0.000 0.284 225 I C 1.466 177.623 176.117 0.067 0.000 1.146 225 I CA 0.449 61.797 61.300 0.080 0.000 1.425 225 I CB 0.950 39.012 38.000 0.102 0.000 1.383 225 I HN 0.072 nan 8.210 nan 0.000 0.562 226 L N 4.867 126.131 121.223 0.068 0.000 2.993 226 L HA 0.144 4.484 4.340 -0.000 0.000 0.264 226 L C 0.509 177.409 176.870 0.049 0.000 1.154 226 L CA 0.115 54.986 54.840 0.052 0.000 0.972 226 L CB 0.584 42.672 42.059 0.047 0.000 1.373 226 L HN 0.696 nan 8.230 nan 0.000 0.564 227 T N -3.720 110.871 114.554 0.061 0.000 2.908 227 T HA 0.264 4.613 4.350 -0.000 0.000 0.290 227 T C 0.761 175.491 174.700 0.050 0.000 1.034 227 T CA -0.783 61.348 62.100 0.052 0.000 1.010 227 T CB 2.197 71.099 68.868 0.056 0.000 1.068 227 T HN 0.157 nan 8.240 nan 0.000 0.481 228 K N 0.784 121.203 120.400 0.032 0.000 2.148 228 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 228 K C 1.364 177.973 176.600 0.015 0.000 1.050 228 K CA 1.286 57.586 56.287 0.022 0.000 0.942 228 K CB -0.209 32.297 32.500 0.011 0.000 0.724 228 K HN 0.571 nan 8.250 nan 0.000 0.446 229 E N 1.700 121.911 120.200 0.017 0.000 2.051 229 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 229 E C 1.659 178.257 176.600 -0.004 0.000 0.991 229 E CA 1.753 58.153 56.400 -0.001 0.000 0.799 229 E CB -0.243 29.462 29.700 0.010 0.000 0.748 229 E HN 0.352 nan 8.360 nan 0.000 0.449 230 D N -0.428 120.015 120.400 0.071 0.000 2.219 230 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 230 D C 1.659 178.044 176.300 0.143 0.000 0.970 230 D CA 1.125 55.227 54.000 0.171 0.000 0.851 230 D CB -0.188 40.790 40.800 0.296 0.000 0.943 230 D HN 0.206 nan 8.370 nan 0.000 0.488 231 A N 0.898 123.769 122.820 0.084 0.000 1.898 231 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 231 A C 2.032 179.628 177.584 0.021 0.000 1.181 231 A CA 1.033 53.111 52.037 0.069 0.000 0.620 231 A CB -0.210 18.817 19.000 0.044 0.000 0.819 231 A HN 0.011 nan 8.150 nan 0.000 0.442 232 E N 0.320 120.506 120.200 -0.023 0.000 2.051 232 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 232 E C 2.063 178.596 176.600 -0.113 0.000 0.991 232 E CA 1.056 57.420 56.400 -0.059 0.000 0.799 232 E CB -0.512 29.146 29.700 -0.070 0.000 0.748 232 E HN 0.670 nan 8.360 nan 0.000 0.449 233 L N 0.510 121.594 121.223 -0.232 0.000 2.083 233 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 233 L C 2.566 179.290 176.870 -0.243 0.000 1.083 233 L CA 1.037 55.592 54.840 -0.474 0.000 0.752 233 L CB -0.580 40.734 42.059 -1.241 0.000 0.899 233 L HN 0.067 nan 8.230 nan 0.000 0.433 234 A N 0.028 122.837 122.820 -0.018 0.000 1.883 234 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 234 A C 2.312 179.993 177.584 0.162 0.000 1.186 234 A CA 1.861 54.051 52.037 0.254 0.000 0.624 234 A CB -0.466 18.684 19.000 0.250 0.000 0.822 234 A HN 0.338 nan 8.150 nan 0.000 0.444 235 M N -0.914 118.726 119.600 0.067 0.000 2.175 235 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 235 M C 2.080 178.386 176.300 0.011 0.000 1.063 235 M CA 1.549 56.871 55.300 0.037 0.000 1.119 235 M CB -0.362 32.242 32.600 0.006 0.000 1.377 235 M HN 0.321 nan 8.290 nan 0.000 0.415 236 K N -0.624 119.755 120.400 -0.035 0.000 2.209 236 K HA -0.127 4.192 4.320 -0.000 0.000 0.204 236 K C 1.387 177.884 176.600 -0.172 0.000 1.048 236 K CA 0.838 57.051 56.287 -0.123 0.000 0.940 236 K CB -0.139 32.238 32.500 -0.204 0.000 0.729 236 K HN 0.494 nan 8.250 nan 0.000 0.451 237 H N 0.760 119.826 119.070 -0.007 0.000 2.526 237 H HA 0.107 4.663 4.556 -0.000 0.000 0.274 237 H C -0.247 175.120 175.328 0.065 0.000 0.999 237 H CA 0.036 56.118 56.048 0.057 0.000 1.157 237 H CB 0.146 30.006 29.762 0.164 0.000 1.407 237 H HN 0.208 nan 8.280 nan 0.000 0.568 238 N N 1.201 119.967 118.700 0.110 0.000 2.696 238 N HA -0.152 4.588 4.740 -0.000 0.000 0.256 238 N C 0.226 175.794 175.510 0.097 0.000 1.031 238 N CA 0.775 53.872 53.050 0.079 0.000 0.730 238 N CB -1.590 36.925 38.487 0.046 0.000 0.894 238 N HN 0.219 nan 8.380 nan 0.000 0.544 239 V N -2.236 117.746 119.914 0.113 0.000 3.134 239 V HA 0.371 4.491 4.120 -0.000 0.000 0.313 239 V C 1.318 177.445 176.094 0.055 0.000 1.069 239 V CA -0.399 61.956 62.300 0.091 0.000 1.048 239 V CB 1.693 33.584 31.823 0.114 0.000 1.119 239 V HN 0.055 nan 8.190 nan 0.000 0.461 240 Q N 1.126 120.943 119.800 0.029 0.000 2.408 240 Q HA 0.501 4.841 4.340 -0.000 0.000 0.205 240 Q C 0.661 176.683 176.000 0.037 0.000 0.919 240 Q CA 0.970 56.788 55.803 0.025 0.000 0.932 240 Q CB 0.634 29.374 28.738 0.003 0.000 1.058 240 Q HN 1.205 nan 8.270 nan 0.000 0.517 241 G N -0.797 108.024 108.800 0.036 0.000 2.547 241 G HA2 0.588 4.548 3.960 -0.000 0.000 0.291 241 G HA3 0.588 4.548 3.960 -0.000 0.000 0.291 241 G C -1.700 173.229 174.900 0.048 0.000 1.471 241 G CA -0.765 44.360 45.100 0.041 0.000 0.798 241 G HN 0.014 nan 8.290 nan 0.000 0.504 242 I N 0.382 120.946 120.570 -0.011 0.000 2.533 242 I HA 0.420 4.589 4.170 -0.000 0.000 0.290 242 I C -0.556 175.616 176.117 0.091 0.000 1.056 242 I CA -1.160 60.162 61.300 0.038 0.000 1.057 242 I CB 2.535 40.547 38.000 0.019 0.000 1.240 242 I HN 0.190 nan 8.210 nan 0.000 0.423 243 V N 6.883 126.874 119.914 0.129 0.000 2.294 243 V HA 0.217 4.336 4.120 -0.000 0.000 0.272 243 V C 0.198 176.338 176.094 0.077 0.000 1.027 243 V CA -0.691 61.697 62.300 0.146 0.000 0.823 243 V CB 1.408 33.232 31.823 0.001 0.000 1.030 243 V HN 0.402 nan 8.190 nan 0.000 0.457 244 V N 4.947 124.916 119.914 0.091 0.000 2.529 244 V HA 0.439 4.558 4.120 -0.000 0.000 0.292 244 V C 0.507 176.637 176.094 0.060 0.000 1.028 244 V CA 0.773 63.113 62.300 0.066 0.000 1.074 244 V CB 1.074 32.933 31.823 0.060 0.000 0.958 244 V HN 0.971 nan 8.190 nan 0.000 0.481 245 S N 3.489 119.217 115.700 0.046 0.000 2.565 245 S HA 0.445 4.915 4.470 -0.000 0.000 0.274 245 S C -0.411 174.223 174.600 0.057 0.000 1.144 245 S CA -0.465 57.759 58.200 0.041 0.000 0.849 245 S CB 1.603 64.809 63.200 0.010 0.000 1.103 245 S HN 0.870 nan 8.310 nan 0.000 0.455 246 N N 1.277 120.018 118.700 0.069 0.000 2.291 246 N HA 0.232 4.971 4.740 -0.000 0.000 0.244 246 N C -0.077 175.533 175.510 0.167 0.000 1.216 246 N CA -0.015 53.092 53.050 0.095 0.000 0.879 246 N CB -0.467 38.063 38.487 0.071 0.000 1.167 246 N HN 0.876 nan 8.380 nan 0.000 0.515 247 H N 0.344 119.427 119.070 0.022 0.000 2.791 247 H HA -0.129 4.427 4.556 -0.000 0.000 0.302 247 H C 1.174 176.520 175.328 0.031 0.000 1.198 247 H CA 0.794 56.854 56.048 0.020 0.000 1.145 247 H CB -1.339 28.437 29.762 0.023 0.000 1.385 247 H HN 0.660 nan 8.280 nan 0.000 0.409 248 G N -0.763 108.101 108.800 0.107 0.000 2.225 248 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.267 248 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.267 248 G C 1.470 176.491 174.900 0.201 0.000 1.024 248 G CA 1.208 46.383 45.100 0.126 0.000 0.784 248 G HN 1.833 nan 8.290 nan 0.000 0.507 249 G N -1.347 107.553 108.800 0.168 0.000 2.160 249 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.251 249 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.251 249 G C 0.895 175.864 174.900 0.115 0.000 1.008 249 G CA 1.220 46.413 45.100 0.155 0.000 0.724 249 G HN 1.022 nan 8.290 nan 0.000 0.514 250 R N -1.038 119.532 120.500 0.116 0.000 2.312 250 R HA 0.223 4.563 4.340 -0.000 0.000 0.205 250 R C 1.994 178.279 176.300 -0.025 0.000 0.904 250 R CA 0.564 56.693 56.100 0.048 0.000 1.052 250 R CB 0.094 30.456 30.300 0.103 0.000 1.014 250 R HN 0.400 nan 8.270 nan 0.000 0.503 251 Q N 0.187 119.969 119.800 -0.029 0.000 2.991 251 Q HA 0.218 4.558 4.340 -0.000 0.000 0.226 251 Q C 0.186 176.167 176.000 -0.031 0.000 1.132 251 Q CA -0.322 55.428 55.803 -0.088 0.000 0.378 251 Q CB -0.231 28.417 28.738 -0.150 0.000 5.333 251 Q HN 0.126 nan 8.270 nan 0.000 0.348 252 L N 3.247 124.462 121.223 -0.012 0.000 2.369 252 L HA 0.107 4.447 4.340 -0.000 0.000 0.279 252 L C -0.342 176.541 176.870 0.021 0.000 1.108 252 L CA -0.020 54.822 54.840 0.004 0.000 0.852 252 L CB 0.423 42.489 42.059 0.011 0.000 1.169 252 L HN 0.383 nan 8.230 nan 0.000 0.452 253 D N 3.339 123.752 120.400 0.021 0.000 2.387 253 D HA 0.116 4.756 4.640 -0.000 0.000 0.251 253 D C 0.202 176.521 176.300 0.032 0.000 1.141 253 D CA 0.273 54.294 54.000 0.034 0.000 0.987 253 D CB 0.747 41.567 40.800 0.033 0.000 1.116 253 D HN 0.612 nan 8.370 nan 0.000 0.491 254 E N -1.412 118.811 120.200 0.038 0.000 2.868 254 E HA -0.171 4.178 4.350 -0.000 0.000 0.278 254 E C 0.021 176.639 176.600 0.029 0.000 1.009 254 E CA 0.310 56.730 56.400 0.033 0.000 0.856 254 E CB -2.208 27.509 29.700 0.028 0.000 1.428 254 E HN 0.309 nan 8.360 nan 0.000 0.423 255 V N -3.232 116.700 119.914 0.031 0.000 3.336 255 V HA 0.607 4.727 4.120 -0.000 0.000 0.314 255 V C 0.933 177.040 176.094 0.023 0.000 1.088 255 V CA -0.738 61.578 62.300 0.028 0.000 1.033 255 V CB 1.894 33.736 31.823 0.033 0.000 1.181 255 V HN 0.083 nan 8.190 nan 0.000 0.449 256 S N 0.824 116.534 115.700 0.017 0.000 2.584 256 S HA 0.545 5.015 4.470 -0.000 0.000 0.270 256 S C 0.439 175.036 174.600 -0.005 0.000 1.346 256 S CA 0.108 58.310 58.200 0.004 0.000 1.018 256 S CB 0.773 63.973 63.200 0.000 0.000 0.899 256 S HN 1.444 nan 8.310 nan 0.000 0.542 257 A N 1.770 124.573 122.820 -0.027 0.000 2.462 257 A HA 0.317 4.636 4.320 -0.000 0.000 0.243 257 A C 1.492 179.033 177.584 -0.072 0.000 1.076 257 A CA -0.015 51.990 52.037 -0.053 0.000 0.773 257 A CB -0.028 18.917 19.000 -0.093 0.000 1.010 257 A HN 0.968 nan 8.150 nan 0.000 0.493 258 S N 2.262 117.923 115.700 -0.064 0.000 2.383 258 S HA -0.226 4.244 4.470 -0.000 0.000 0.229 258 S C 1.652 176.182 174.600 -0.116 0.000 1.030 258 S CA 1.595 59.764 58.200 -0.052 0.000 1.002 258 S CB -0.584 62.615 63.200 -0.002 0.000 0.829 258 S HN 0.851 nan 8.310 nan 0.000 0.467 259 I N 2.568 122.966 120.570 -0.285 0.000 2.493 259 I HA -0.094 4.076 4.170 -0.000 0.000 0.254 259 I C 1.287 177.267 176.117 -0.229 0.000 1.160 259 I CA 1.256 62.314 61.300 -0.403 0.000 1.445 259 I CB -0.401 36.959 38.000 -1.067 0.000 1.086 259 I HN 0.096 nan 8.210 nan 0.000 0.433 260 D N 0.497 120.793 120.400 -0.173 0.000 2.183 260 D HA 0.059 4.699 4.640 -0.000 0.000 0.205 260 D C 2.233 178.507 176.300 -0.044 0.000 0.962 260 D CA 1.283 55.227 54.000 -0.093 0.000 0.849 260 D CB -0.175 40.581 40.800 -0.073 0.000 0.978 260 D HN 0.409 nan 8.370 nan 0.000 0.488 261 A N 1.151 123.949 122.820 -0.037 0.000 2.067 261 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 261 A C 2.195 179.781 177.584 0.003 0.000 1.158 261 A CA 0.476 52.509 52.037 -0.007 0.000 0.661 261 A CB -0.666 18.336 19.000 0.003 0.000 0.801 261 A HN 0.229 nan 8.150 nan 0.000 0.452 262 L N -0.443 120.776 121.223 -0.007 0.000 2.013 262 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 262 L C 2.812 179.695 176.870 0.021 0.000 1.073 262 L CA 1.864 56.711 54.840 0.012 0.000 0.753 262 L CB -0.411 41.653 42.059 0.009 0.000 0.890 262 L HN 0.470 nan 8.230 nan 0.000 0.432 263 R N 0.004 120.516 120.500 0.021 0.000 2.094 263 R HA -0.259 4.081 4.340 -0.000 0.000 0.239 263 R C 2.065 178.383 176.300 0.030 0.000 1.137 263 R CA 2.118 58.241 56.100 0.038 0.000 0.943 263 R CB -0.629 29.703 30.300 0.053 0.000 0.850 263 R HN 0.633 nan 8.270 nan 0.000 0.433 264 E N 0.792 121.006 120.200 0.023 0.000 2.204 264 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 264 E C 1.861 178.472 176.600 0.018 0.000 0.989 264 E CA 1.099 57.510 56.400 0.019 0.000 0.824 264 E CB -0.111 29.599 29.700 0.017 0.000 0.756 264 E HN 0.088 nan 8.360 nan 0.000 0.477 265 V N 1.087 121.014 119.914 0.021 0.000 2.379 265 V HA -0.193 3.926 4.120 -0.000 0.000 0.245 265 V C 2.408 178.510 176.094 0.014 0.000 1.044 265 V CA 1.258 63.571 62.300 0.022 0.000 1.036 265 V CB 0.043 31.883 31.823 0.028 0.000 0.664 265 V HN 0.220 nan 8.190 nan 0.000 0.453 266 V N 0.294 120.218 119.914 0.016 0.000 2.358 266 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 266 V C 2.689 178.788 176.094 0.009 0.000 1.047 266 V CA 1.992 64.299 62.300 0.012 0.000 1.035 266 V CB -0.930 30.907 31.823 0.023 0.000 0.658 266 V HN 0.558 nan 8.190 nan 0.000 0.452 267 A N -0.281 122.545 122.820 0.010 0.000 1.972 267 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 267 A C 2.355 179.938 177.584 -0.002 0.000 1.169 267 A CA 2.017 54.055 52.037 0.002 0.000 0.635 267 A CB -0.583 18.418 19.000 0.001 0.000 0.810 267 A HN 0.568 nan 8.150 nan 0.000 0.446 268 A N -0.812 122.009 122.820 0.001 0.000 1.930 268 A HA 0.113 4.433 4.320 -0.000 0.000 0.215 268 A C 2.133 179.715 177.584 -0.004 0.000 1.176 268 A CA 1.454 53.489 52.037 -0.002 0.000 0.632 268 A CB -0.682 18.318 19.000 0.001 0.000 0.819 268 A HN 0.344 nan 8.150 nan 0.000 0.445 269 V N -0.181 119.732 119.914 -0.001 0.000 2.626 269 V HA -0.171 3.948 4.120 -0.000 0.000 0.252 269 V C 0.885 176.975 176.094 -0.006 0.000 1.067 269 V CA 1.563 63.861 62.300 -0.004 0.000 1.081 269 V CB -0.958 30.861 31.823 -0.007 0.000 0.686 269 V HN 0.699 nan 8.190 nan 0.000 0.468 270 K N -0.167 120.231 120.400 -0.005 0.000 3.071 270 K HA -0.275 4.045 4.320 -0.000 0.000 0.262 270 K C 1.041 177.639 176.600 -0.003 0.000 0.977 270 K CA 0.363 56.647 56.287 -0.005 0.000 0.721 270 K CB -1.941 30.555 32.500 -0.007 0.000 1.293 270 K HN 0.816 nan 8.250 nan 0.000 0.475 271 G N 0.177 108.975 108.800 -0.003 0.000 2.189 271 G HA2 -0.421 3.538 3.960 -0.000 0.000 0.267 271 G HA3 -0.421 3.538 3.960 -0.000 0.000 0.267 271 G C 0.776 175.676 174.900 0.000 0.000 0.975 271 G CA 0.986 46.086 45.100 -0.001 0.000 0.644 271 G HN 0.475 nan 8.290 nan 0.000 0.537 272 K N 0.282 120.681 120.400 -0.002 0.000 2.057 272 K HA 0.071 4.391 4.320 -0.000 0.000 0.207 272 K C 1.457 178.060 176.600 0.004 0.000 1.049 272 K CA 1.595 57.883 56.287 0.002 0.000 0.931 272 K CB -0.180 32.320 32.500 0.000 0.000 0.714 272 K HN 0.879 nan 8.250 nan 0.000 0.440 273 I N -2.229 118.338 120.570 -0.005 0.000 3.042 273 I HA 0.341 4.511 4.170 -0.000 0.000 0.310 273 I C -1.270 174.817 176.117 -0.050 0.000 1.117 273 I CA -1.215 60.079 61.300 -0.009 0.000 1.003 273 I CB 2.052 40.050 38.000 -0.003 0.000 1.228 273 I HN -0.144 nan 8.210 nan 0.000 0.443 274 E N 2.129 122.283 120.200 -0.077 0.000 2.316 274 E HA 0.387 4.736 4.350 -0.000 0.000 0.275 274 E C -1.078 175.226 176.600 -0.493 0.000 1.029 274 E CA -0.509 55.763 56.400 -0.214 0.000 0.871 274 E CB 1.968 31.594 29.700 -0.123 0.000 1.022 274 E HN 0.354 nan 8.360 nan 0.000 0.418 275 V N 4.515 124.163 119.914 -0.442 0.000 2.448 275 V HA 0.326 4.446 4.120 -0.000 0.000 0.295 275 V C -0.785 175.093 176.094 -0.359 0.000 1.025 275 V CA -0.657 61.417 62.300 -0.377 0.000 0.859 275 V CB 0.227 31.978 31.823 -0.120 0.000 0.988 275 V HN 0.562 nan 8.190 nan 0.000 0.431 276 Y N 4.335 124.740 120.300 0.175 0.000 2.730 276 Y HA 0.920 5.470 4.550 -0.000 0.000 0.325 276 Y C 0.137 176.146 175.900 0.182 0.000 1.132 276 Y CA -1.349 56.892 58.100 0.235 0.000 1.206 276 Y CB 1.748 40.459 38.460 0.419 0.000 1.390 276 Y HN 0.694 nan 8.280 nan 0.000 0.555 277 M N 0.164 120.011 119.600 0.412 0.000 2.682 277 M HA 0.643 5.123 4.480 -0.000 0.000 0.272 277 M C -2.399 174.066 176.300 0.275 0.000 1.232 277 M CA -0.554 54.901 55.300 0.259 0.000 0.849 277 M CB 2.460 35.172 32.600 0.186 0.000 1.695 277 M HN 0.574 nan 8.290 nan 0.000 0.481 278 D N -0.643 119.865 120.400 0.180 0.000 2.615 278 D HA 0.764 5.404 4.640 -0.000 0.000 0.267 278 D C -0.498 175.873 176.300 0.118 0.000 1.236 278 D CA 0.165 54.259 54.000 0.157 0.000 0.839 278 D CB 1.494 42.361 40.800 0.112 0.000 1.380 278 D HN 1.698 nan 8.370 nan 0.000 0.433 279 G N -1.200 107.663 108.800 0.105 0.000 2.992 279 G HA2 0.485 4.445 3.960 -0.000 0.000 0.677 279 G HA3 0.485 4.445 3.960 -0.000 0.000 0.677 279 G C 0.742 175.748 174.900 0.176 0.000 1.191 279 G CA 0.472 45.629 45.100 0.095 0.000 1.178 279 G HN 1.846 nan 8.290 nan 0.000 0.506 280 G N -0.985 107.882 108.800 0.112 0.000 2.176 280 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.253 280 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.253 280 G C 0.657 175.624 174.900 0.111 0.000 0.979 280 G CA 0.504 45.697 45.100 0.155 0.000 0.641 280 G HN 1.900 nan 8.290 nan 0.000 0.530 281 V N 1.590 121.524 119.914 0.033 0.000 2.446 281 V HA 0.426 4.546 4.120 -0.000 0.000 0.276 281 V C 1.337 177.337 176.094 -0.157 0.000 1.030 281 V CA 0.411 62.582 62.300 -0.215 0.000 1.033 281 V CB 1.138 32.890 31.823 -0.118 0.000 0.993 281 V HN 0.386 nan 8.190 nan 0.000 0.477 282 R N 1.964 122.352 120.500 -0.186 0.000 2.635 282 R HA 0.232 4.572 4.340 -0.000 0.000 0.241 282 R C 0.553 176.817 176.300 -0.060 0.000 0.941 282 R CA 0.090 56.158 56.100 -0.052 0.000 1.014 282 R CB 0.976 31.302 30.300 0.043 0.000 1.517 282 R HN 0.628 nan 8.270 nan 0.000 0.594 283 T N -1.689 112.783 114.554 -0.136 0.000 2.883 283 T HA 0.463 4.812 4.350 -0.000 0.000 0.296 283 T C 1.056 175.678 174.700 -0.129 0.000 1.117 283 T CA 0.057 62.098 62.100 -0.098 0.000 1.006 283 T CB 1.877 70.704 68.868 -0.070 0.000 1.191 283 T HN 0.145 nan 8.240 nan 0.000 0.508 284 G N 1.235 109.988 108.800 -0.078 0.000 2.574 284 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 284 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 284 G C 1.597 176.447 174.900 -0.083 0.000 1.173 284 G CA 2.254 47.313 45.100 -0.068 0.000 0.772 284 G HN 0.992 nan 8.290 nan 0.000 0.585 285 T N -1.164 113.343 114.554 -0.078 0.000 2.929 285 T HA -0.093 4.256 4.350 -0.000 0.000 0.271 285 T C 1.746 176.380 174.700 -0.111 0.000 1.085 285 T CA 1.744 63.803 62.100 -0.067 0.000 1.125 285 T CB -0.237 68.607 68.868 -0.040 0.000 0.874 285 T HN 0.228 nan 8.240 nan 0.000 0.494 286 D N 1.390 121.629 120.400 -0.268 0.000 2.097 286 D HA -0.043 4.596 4.640 -0.000 0.000 0.197 286 D C 2.401 178.536 176.300 -0.276 0.000 0.984 286 D CA 0.952 54.583 54.000 -0.615 0.000 0.826 286 D CB -0.543 39.564 40.800 -1.155 0.000 0.973 286 D HN 0.345 nan 8.370 nan 0.000 0.460 287 V N 1.764 121.566 119.914 -0.188 0.000 2.287 287 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 287 V C 2.672 178.765 176.094 -0.002 0.000 1.053 287 V CA 1.133 63.393 62.300 -0.066 0.000 1.027 287 V CB -0.547 31.233 31.823 -0.072 0.000 0.646 287 V HN 0.230 nan 8.190 nan 0.000 0.447 288 L N -0.265 120.948 121.223 -0.018 0.000 2.013 288 L HA -0.278 4.061 4.340 -0.000 0.000 0.212 288 L C 2.716 179.610 176.870 0.041 0.000 1.073 288 L CA 2.145 56.988 54.840 0.004 0.000 0.753 288 L CB -0.380 41.672 42.059 -0.012 0.000 0.890 288 L HN 0.363 nan 8.230 nan 0.000 0.432 289 K N -0.612 119.832 120.400 0.072 0.000 2.097 289 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 289 K C 2.063 178.756 176.600 0.154 0.000 1.049 289 K CA 1.304 57.664 56.287 0.122 0.000 0.933 289 K CB -0.200 32.425 32.500 0.210 0.000 0.717 289 K HN 0.401 nan 8.250 nan 0.000 0.442 290 A N 1.306 124.255 122.820 0.214 0.000 1.930 290 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 290 A C 2.097 179.756 177.584 0.125 0.000 1.175 290 A CA 1.189 53.343 52.037 0.196 0.000 0.627 290 A CB -0.540 18.607 19.000 0.244 0.000 0.815 290 A HN 0.141 nan 8.150 nan 0.000 0.443 291 L N -0.894 120.389 121.223 0.099 0.000 2.056 291 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 291 L C 3.071 179.983 176.870 0.069 0.000 1.078 291 L CA 0.997 55.883 54.840 0.077 0.000 0.749 291 L CB -0.529 41.562 42.059 0.054 0.000 0.901 291 L HN 0.418 nan 8.230 nan 0.000 0.433 292 A N -0.428 122.430 122.820 0.064 0.000 1.972 292 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 292 A C 1.975 179.609 177.584 0.084 0.000 1.169 292 A CA 1.281 53.355 52.037 0.062 0.000 0.635 292 A CB -0.436 18.591 19.000 0.045 0.000 0.810 292 A HN 0.280 nan 8.150 nan 0.000 0.446 293 L N -1.382 119.893 121.223 0.086 0.000 2.599 293 L HA 0.240 4.580 4.340 -0.000 0.000 0.230 293 L C 1.685 178.605 176.870 0.083 0.000 1.141 293 L CA 1.197 56.095 54.840 0.097 0.000 0.877 293 L CB -0.398 41.708 42.059 0.078 0.000 1.009 293 L HN 0.646 nan 8.230 nan 0.000 0.447 294 G N -2.003 106.841 108.800 0.074 0.000 2.211 294 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.201 294 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.201 294 G C 0.561 175.495 174.900 0.057 0.000 0.997 294 G CA -0.066 45.069 45.100 0.058 0.000 0.652 294 G HN 0.616 nan 8.290 nan 0.000 0.500 295 A N 0.003 122.871 122.820 0.080 0.000 2.407 295 A HA 0.749 5.068 4.320 -0.000 0.000 0.248 295 A C 1.278 178.937 177.584 0.125 0.000 1.082 295 A CA 1.084 53.184 52.037 0.105 0.000 0.785 295 A CB 0.610 19.702 19.000 0.153 0.000 1.020 295 A HN 0.509 nan 8.150 nan 0.000 0.489 296 R N 0.211 120.811 120.500 0.167 0.000 2.119 296 R HA 0.058 4.398 4.340 -0.000 0.000 0.222 296 R C 0.444 176.900 176.300 0.260 0.000 1.088 296 R CA 1.742 57.977 56.100 0.225 0.000 0.984 296 R CB -0.714 29.764 30.300 0.296 0.000 0.884 296 R HN 1.283 nan 8.270 nan 0.000 0.447 297 C N -1.727 117.774 119.300 0.335 0.000 3.231 297 C HA 0.629 5.089 4.460 -0.000 0.000 0.343 297 C C -1.054 174.029 174.990 0.155 0.000 1.349 297 C CA -1.582 57.520 59.018 0.140 0.000 1.209 297 C CB 0.129 27.850 27.740 -0.031 0.000 1.475 297 C HN 0.332 nan 8.230 nan 0.000 0.460 298 I N -1.000 119.556 120.570 -0.024 0.000 2.910 298 I HA 0.973 5.142 4.170 -0.000 0.000 0.310 298 I C -1.123 174.882 176.117 -0.187 0.000 1.043 298 I CA -0.865 60.470 61.300 0.058 0.000 1.053 298 I CB 1.236 39.275 38.000 0.064 0.000 1.242 298 I HN 0.630 nan 8.210 nan 0.000 0.452 299 F N 3.104 123.029 119.950 -0.042 0.000 2.546 299 F HA 0.713 5.240 4.527 -0.000 0.000 0.320 299 F C -0.526 175.217 175.800 -0.095 0.000 1.076 299 F CA -0.647 57.294 58.000 -0.099 0.000 0.928 299 F CB 1.918 40.855 39.000 -0.107 0.000 1.189 299 F HN 0.304 nan 8.300 nan 0.000 0.465 300 L N 1.663 122.897 121.223 0.017 0.000 2.317 300 L HA 0.639 4.979 4.340 -0.000 0.000 0.281 300 L C 0.679 177.494 176.870 -0.091 0.000 1.024 300 L CA -0.331 54.462 54.840 -0.078 0.000 0.810 300 L CB 1.574 43.537 42.059 -0.160 0.000 1.240 300 L HN 0.874 nan 8.230 nan 0.000 0.427 301 G N 1.461 110.169 108.800 -0.153 0.000 2.543 301 G HA2 0.075 4.035 3.960 -0.000 0.000 0.221 301 G HA3 0.075 4.035 3.960 -0.000 0.000 0.221 301 G C 1.243 175.959 174.900 -0.308 0.000 1.902 301 G CA -0.174 44.823 45.100 -0.173 0.000 0.838 301 G HN 0.580 nan 8.290 nan 0.000 0.650 302 R N 1.182 121.426 120.500 -0.427 0.000 2.103 302 R HA -0.090 4.250 4.340 -0.000 0.000 0.242 302 R C -0.056 175.489 176.300 -1.258 0.000 1.142 302 R CA 1.852 57.509 56.100 -0.739 0.000 0.960 302 R CB -1.228 28.647 30.300 -0.709 0.000 0.858 302 R HN 0.293 nan 8.270 nan 0.000 0.439 303 P HA -0.206 nan 4.420 nan 0.000 0.216 303 P C 1.107 178.144 177.300 -0.439 0.000 1.154 303 P CA 1.270 63.833 63.100 -0.895 0.000 0.865 303 P CB -0.069 31.342 31.700 -0.481 0.000 0.789 304 I N -1.561 118.775 120.570 -0.390 0.000 2.226 304 I HA -0.179 3.990 4.170 -0.000 0.000 0.245 304 I C 2.261 178.232 176.117 -0.243 0.000 1.100 304 I CA 1.546 62.672 61.300 -0.290 0.000 1.374 304 I CB -1.518 36.323 38.000 -0.266 0.000 1.057 304 I HN 0.014 nan 8.210 nan 0.000 0.413 305 L N -1.283 119.783 121.223 -0.260 0.000 2.156 305 L HA -0.168 4.171 4.340 -0.000 0.000 0.208 305 L C 2.571 179.549 176.870 0.180 0.000 1.095 305 L CA 0.839 55.622 54.840 -0.095 0.000 0.770 305 L CB -0.607 41.410 42.059 -0.069 0.000 0.914 305 L HN 0.278 nan 8.230 nan 0.000 0.439 306 W N 0.630 121.996 121.300 0.109 0.000 2.381 306 W HA -0.005 4.654 4.660 -0.001 0.000 0.301 306 W C 2.477 179.139 176.519 0.238 0.000 1.205 306 W CA 0.948 58.438 57.345 0.241 0.000 1.285 306 W CB -1.557 28.073 29.460 0.283 0.000 1.133 306 W HN 0.145 nan 8.180 nan 0.000 0.521 307 G N 0.702 109.663 108.800 0.268 0.000 2.446 307 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 307 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 307 G C 1.709 176.654 174.900 0.074 0.000 1.168 307 G CA 1.049 46.198 45.100 0.081 0.000 0.771 307 G HN 0.163 nan 8.290 nan 0.000 0.551 308 L N 0.663 121.896 121.223 0.016 0.000 1.989 308 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 308 L C 3.472 180.435 176.870 0.155 0.000 1.071 308 L CA 1.182 56.010 54.840 -0.021 0.000 0.749 308 L CB -0.510 41.578 42.059 0.047 0.000 0.890 308 L HN 0.325 nan 8.230 nan 0.000 0.431 309 A N -0.900 122.107 122.820 0.311 0.000 1.948 309 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 309 A C 2.363 180.186 177.584 0.399 0.000 1.177 309 A CA 2.134 54.417 52.037 0.410 0.000 0.636 309 A CB -1.113 18.134 19.000 0.410 0.000 0.815 309 A HN 0.583 nan 8.150 nan 0.000 0.449 310 C N -1.572 117.927 119.300 0.333 0.000 2.518 310 C HA 0.111 4.571 4.460 -0.000 0.000 0.279 310 C C 1.764 176.833 174.990 0.131 0.000 1.279 310 C CA 1.171 60.363 59.018 0.291 0.000 1.703 310 C CB -0.650 27.239 27.740 0.248 0.000 2.072 310 C HN 0.611 nan 8.230 nan 0.000 0.487 311 K N -0.259 120.098 120.400 -0.072 0.000 2.761 311 K HA 0.362 4.682 4.320 -0.000 0.000 0.196 311 K C 0.813 176.898 176.600 -0.858 0.000 1.134 311 K CA 0.523 56.624 56.287 -0.311 0.000 1.082 311 K CB 0.721 33.156 32.500 -0.109 0.000 0.768 311 K HN 0.434 nan 8.250 nan 0.000 0.475 312 G N 2.685 110.579 108.800 -1.510 0.000 2.614 312 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.303 312 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.303 312 G C 0.890 175.312 174.900 -0.797 0.000 1.270 312 G CA 0.776 44.691 45.100 -1.976 0.000 0.988 312 G HN 0.445 nan 8.290 nan 0.000 0.551 313 E N -0.065 119.797 120.200 -0.563 0.000 2.070 313 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 313 E C 2.006 178.466 176.600 -0.233 0.000 1.004 313 E CA 1.785 58.015 56.400 -0.284 0.000 0.805 313 E CB -0.258 29.345 29.700 -0.162 0.000 0.744 313 E HN 0.531 nan 8.360 nan 0.000 0.451 314 D N -0.515 119.753 120.400 -0.220 0.000 2.178 314 D HA -0.119 4.520 4.640 -0.000 0.000 0.201 314 D C 1.789 178.017 176.300 -0.120 0.000 0.980 314 D CA 1.159 55.075 54.000 -0.139 0.000 0.842 314 D CB -0.424 40.315 40.800 -0.101 0.000 0.948 314 D HN 0.376 nan 8.370 nan 0.000 0.472 315 G N 0.975 109.680 108.800 -0.158 0.000 2.404 315 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.215 315 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.215 315 G C 1.906 176.686 174.900 -0.200 0.000 1.174 315 G CA 0.594 45.663 45.100 -0.051 0.000 0.780 315 G HN 0.214 nan 8.290 nan 0.000 0.537 316 V N 1.124 120.902 119.914 -0.226 0.000 2.287 316 V HA -0.173 3.946 4.120 -0.000 0.000 0.248 316 V C 2.710 178.657 176.094 -0.244 0.000 1.053 316 V CA 2.324 64.473 62.300 -0.253 0.000 1.027 316 V CB -0.405 31.272 31.823 -0.243 0.000 0.646 316 V HN 0.368 nan 8.190 nan 0.000 0.447 317 K N 0.564 120.846 120.400 -0.196 0.000 2.057 317 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 317 K C 2.101 178.607 176.600 -0.158 0.000 1.049 317 K CA 1.854 58.045 56.287 -0.160 0.000 0.931 317 K CB -0.370 32.057 32.500 -0.122 0.000 0.714 317 K HN 0.541 nan 8.250 nan 0.000 0.440 318 E N -0.617 119.488 120.200 -0.158 0.000 2.072 318 E HA -0.126 4.223 4.350 -0.000 0.000 0.191 318 E C 1.790 178.236 176.600 -0.256 0.000 0.985 318 E CA 1.150 57.473 56.400 -0.129 0.000 0.801 318 E CB 0.120 29.835 29.700 0.025 0.000 0.750 318 E HN 0.108 nan 8.360 nan 0.000 0.452 319 V N 1.282 120.913 119.914 -0.472 0.000 2.295 319 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 319 V C 2.352 178.285 176.094 -0.269 0.000 1.049 319 V CA 1.494 63.495 62.300 -0.498 0.000 1.024 319 V CB -0.407 31.090 31.823 -0.544 0.000 0.648 319 V HN 0.324 nan 8.190 nan 0.000 0.447 320 L N -0.345 120.738 121.223 -0.232 0.000 2.046 320 L HA -0.174 4.165 4.340 -0.000 0.000 0.208 320 L C 2.406 179.195 176.870 -0.134 0.000 1.077 320 L CA 1.609 56.343 54.840 -0.177 0.000 0.747 320 L CB -0.801 41.155 42.059 -0.172 0.000 0.896 320 L HN 0.340 nan 8.230 nan 0.000 0.432 321 D N 0.295 120.622 120.400 -0.122 0.000 2.117 321 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 321 D C 2.306 178.563 176.300 -0.072 0.000 0.987 321 D CA 1.246 55.194 54.000 -0.088 0.000 0.829 321 D CB -0.068 40.688 40.800 -0.075 0.000 0.961 321 D HN 0.311 nan 8.370 nan 0.000 0.460 322 I N 0.721 121.247 120.570 -0.072 0.000 2.142 322 I HA -0.231 3.939 4.170 -0.000 0.000 0.240 322 I C 2.608 178.699 176.117 -0.044 0.000 1.078 322 I CA 0.695 61.971 61.300 -0.040 0.000 1.343 322 I CB -0.173 37.819 38.000 -0.015 0.000 1.046 322 I HN 0.016 nan 8.210 nan 0.000 0.405 323 L N 0.290 121.470 121.223 -0.071 0.000 2.046 323 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 323 L C 2.643 179.481 176.870 -0.054 0.000 1.077 323 L CA 1.830 56.629 54.840 -0.068 0.000 0.747 323 L CB -0.555 41.444 42.059 -0.098 0.000 0.896 323 L HN 0.329 nan 8.230 nan 0.000 0.432 324 T N -0.213 114.306 114.554 -0.059 0.000 2.746 324 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 324 T C 1.886 176.588 174.700 0.002 0.000 1.039 324 T CA 1.320 63.399 62.100 -0.035 0.000 1.142 324 T CB -0.237 68.601 68.868 -0.049 0.000 0.866 324 T HN 0.502 nan 8.240 nan 0.000 0.444 325 A N 1.579 124.390 122.820 -0.016 0.000 1.902 325 A HA -0.150 4.169 4.320 -0.000 0.000 0.217 325 A C 2.207 179.816 177.584 0.041 0.000 1.181 325 A CA 1.623 53.657 52.037 -0.006 0.000 0.623 325 A CB -0.514 18.466 19.000 -0.032 0.000 0.818 325 A HN 0.582 nan 8.150 nan 0.000 0.443 326 E N -0.411 119.800 120.200 0.017 0.000 2.072 326 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 326 E C 2.015 178.629 176.600 0.024 0.000 0.985 326 E CA 0.878 57.288 56.400 0.018 0.000 0.801 326 E CB -0.261 29.435 29.700 -0.007 0.000 0.750 326 E HN 0.601 nan 8.360 nan 0.000 0.452 327 L N 1.231 122.464 121.223 0.016 0.000 2.046 327 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 327 L C 2.711 179.600 176.870 0.032 0.000 1.077 327 L CA 1.563 56.408 54.840 0.007 0.000 0.747 327 L CB -0.459 41.597 42.059 -0.006 0.000 0.896 327 L HN 0.338 nan 8.230 nan 0.000 0.432 328 H N 0.465 119.520 119.070 -0.024 0.000 2.387 328 H HA -0.246 4.310 4.556 -0.000 0.000 0.299 328 H C 2.334 177.657 175.328 -0.008 0.000 1.099 328 H CA 2.141 58.180 56.048 -0.016 0.000 1.315 328 H CB 0.085 29.837 29.762 -0.018 0.000 1.380 328 H HN 0.324 nan 8.280 nan 0.000 0.513 329 R N 0.335 120.930 120.500 0.158 0.000 2.062 329 R HA -0.093 4.246 4.340 -0.000 0.000 0.229 329 R C 2.979 179.299 176.300 0.033 0.000 1.128 329 R CA 1.681 57.845 56.100 0.107 0.000 0.960 329 R CB -0.536 29.817 30.300 0.088 0.000 0.855 329 R HN 0.485 nan 8.270 nan 0.000 0.432 330 C N -0.542 118.766 119.300 0.014 0.000 2.446 330 C HA 0.150 4.610 4.460 -0.000 0.000 0.279 330 C C 2.495 177.472 174.990 -0.023 0.000 1.366 330 C CA 0.023 59.041 59.018 0.001 0.000 1.763 330 C CB -0.842 26.894 27.740 -0.007 0.000 1.929 330 C HN 0.477 nan 8.230 nan 0.000 0.509 331 M N 1.546 121.115 119.600 -0.052 0.000 2.132 331 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 331 M C 2.503 178.752 176.300 -0.085 0.000 1.065 331 M CA 2.245 57.497 55.300 -0.080 0.000 1.122 331 M CB -0.714 31.814 32.600 -0.121 0.000 1.365 331 M HN 0.493 nan 8.290 nan 0.000 0.411 332 T N 1.016 115.506 114.554 -0.106 0.000 2.684 332 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 332 T C 1.692 176.399 174.700 0.011 0.000 1.036 332 T CA 1.136 63.196 62.100 -0.067 0.000 1.148 332 T CB -0.230 68.610 68.868 -0.047 0.000 0.863 332 T HN 0.117 nan 8.240 nan 0.000 0.436 333 L N 1.733 122.979 121.223 0.038 0.000 2.056 333 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 333 L C 2.749 179.664 176.870 0.075 0.000 1.078 333 L CA 1.756 56.664 54.840 0.114 0.000 0.749 333 L CB -1.245 40.881 42.059 0.112 0.000 0.901 333 L HN 0.393 nan 8.230 nan 0.000 0.433 334 S N -1.383 114.303 115.700 -0.023 0.000 2.489 334 S HA 0.202 4.672 4.470 -0.000 0.000 0.228 334 S C 1.437 175.959 174.600 -0.129 0.000 0.995 334 S CA 0.422 58.552 58.200 -0.116 0.000 0.934 334 S CB -0.084 63.065 63.200 -0.085 0.000 0.771 334 S HN 0.543 nan 8.310 nan 0.000 0.522 335 G N 0.090 108.851 108.800 -0.065 0.000 2.167 335 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.194 335 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.194 335 G C -0.175 174.697 174.900 -0.046 0.000 1.027 335 G CA -0.378 44.692 45.100 -0.049 0.000 0.717 335 G HN 0.620 nan 8.290 nan 0.000 0.501 336 C N 1.110 120.380 119.300 -0.051 0.000 2.264 336 C HA 0.490 4.949 4.460 -0.000 0.000 0.322 336 C C 1.547 176.502 174.990 -0.058 0.000 1.210 336 C CA -0.524 58.466 59.018 -0.046 0.000 1.539 336 C CB 1.244 28.957 27.740 -0.044 0.000 2.167 336 C HN 0.598 nan 8.230 nan 0.000 0.463 337 Q N 2.191 121.965 119.800 -0.043 0.000 2.172 337 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 337 Q C 0.894 176.866 176.000 -0.046 0.000 0.964 337 Q CA 1.396 57.171 55.803 -0.046 0.000 0.855 337 Q CB 0.357 29.080 28.738 -0.025 0.000 0.918 337 Q HN 0.904 nan 8.270 nan 0.000 0.444 338 S N -3.026 112.655 115.700 -0.033 0.000 2.638 338 S HA 0.345 4.815 4.470 -0.000 0.000 0.274 338 S C 0.786 175.376 174.600 -0.015 0.000 1.157 338 S CA -0.358 57.828 58.200 -0.023 0.000 0.826 338 S CB 1.187 64.381 63.200 -0.010 0.000 1.139 338 S HN -0.122 nan 8.310 nan 0.000 0.474 339 V N 1.332 121.242 119.914 -0.006 0.000 2.392 339 V HA -0.155 3.964 4.120 -0.000 0.000 0.249 339 V C 2.959 179.060 176.094 0.011 0.000 1.059 339 V CA 2.565 64.867 62.300 0.004 0.000 1.051 339 V CB -1.575 30.255 31.823 0.013 0.000 0.658 339 V HN 1.018 nan 8.190 nan 0.000 0.455 340 A N -0.657 122.169 122.820 0.011 0.000 2.070 340 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 340 A C 2.024 179.614 177.584 0.010 0.000 1.159 340 A CA 1.484 53.529 52.037 0.014 0.000 0.656 340 A CB -0.360 18.648 19.000 0.013 0.000 0.800 340 A HN 0.656 nan 8.150 nan 0.000 0.453 341 E N -0.685 119.517 120.200 0.003 0.000 2.479 341 E HA 0.168 4.518 4.350 -0.000 0.000 0.193 341 E C -0.534 176.066 176.600 -0.000 0.000 1.049 341 E CA -0.244 56.156 56.400 -0.001 0.000 0.870 341 E CB 0.107 29.802 29.700 -0.009 0.000 0.944 341 E HN 0.611 nan 8.360 nan 0.000 0.492 342 I N 2.469 123.042 120.570 0.005 0.000 2.308 342 I HA 0.018 4.188 4.170 -0.000 0.000 0.293 342 I C 0.452 176.583 176.117 0.023 0.000 1.078 342 I CA -0.215 61.090 61.300 0.008 0.000 1.292 342 I CB 0.442 38.449 38.000 0.011 0.000 1.423 342 I HN -0.043 nan 8.210 nan 0.000 0.493 343 S N 7.199 122.915 115.700 0.026 0.000 2.689 343 S HA 0.568 5.038 4.470 -0.000 0.000 0.306 343 S C -1.921 172.721 174.600 0.070 0.000 1.104 343 S CA -1.432 56.795 58.200 0.044 0.000 0.973 343 S CB 1.999 65.221 63.200 0.037 0.000 1.121 343 S HN 0.362 nan 8.310 nan 0.000 0.523 344 P HA 0.012 nan 4.420 nan 0.000 0.231 344 P C 0.116 177.571 177.300 0.258 0.000 1.158 344 P CA 0.797 64.026 63.100 0.215 0.000 0.763 344 P CB -0.140 31.720 31.700 0.267 0.000 0.805 345 D N -0.378 120.110 120.400 0.147 0.000 2.264 345 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 345 D C 1.754 178.097 176.300 0.072 0.000 0.966 345 D CA 0.532 54.605 54.000 0.122 0.000 0.864 345 D CB -0.546 40.289 40.800 0.059 0.000 0.933 345 D HN 0.110 nan 8.370 nan 0.000 0.499 346 L N 0.350 121.596 121.223 0.038 0.000 2.291 346 L HA 0.005 4.344 4.340 -0.000 0.000 0.214 346 L C 0.428 177.263 176.870 -0.059 0.000 1.120 346 L CA 0.722 55.552 54.840 -0.017 0.000 0.799 346 L CB 0.038 42.087 42.059 -0.016 0.000 0.925 346 L HN -0.106 nan 8.230 nan 0.000 0.446 347 I N 0.225 120.739 120.570 -0.094 0.000 2.365 347 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 347 I C 0.335 176.173 176.117 -0.465 0.000 1.004 347 I CA -0.393 60.709 61.300 -0.330 0.000 1.311 347 I CB 0.897 38.561 38.000 -0.560 0.000 1.401 347 I HN 0.099 nan 8.210 nan 0.000 0.491 348 Q N 5.494 125.070 119.800 -0.373 0.000 2.307 348 Q HA 0.365 4.705 4.340 -0.000 0.000 0.259 348 Q C -1.359 174.427 176.000 -0.356 0.000 0.998 348 Q CA 0.362 56.024 55.803 -0.235 0.000 0.923 348 Q CB 0.404 29.070 28.738 -0.120 0.000 1.196 348 Q HN 0.342 nan 8.270 nan 0.000 0.416 349 F N 0.000 119.952 119.950 0.003 0.000 2.286 349 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 349 F CA 0.000 58.001 58.000 0.002 0.000 1.383 349 F CB 0.000 39.001 39.000 0.001 0.000 1.145 349 F HN 0.000 nan 8.300 nan 0.000 0.574