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 2wn7_1_A DATA FIRST_RESID 27 DATA SEQUENCE ERKEAERIEQ KLERSEKEAL ESYKKDSVEI SKYSQTRNYF YDYQIEANSR DATA SEQUENCE EKEYKELRNA ISKNKIDKPM YVYYFESPEK FAFNKVIRTE NQNEISLEKF DATA SEQUENCE NEFKETIQNK LFKQDGFKDI SLYEPGKGDE KPTPLLMHLK LPRNTGMLPY DATA SEQUENCE TNXXNVSTLI EQGYSIKIDK IVRIVIDGKH YIKAEASVVS SLDFKDDVSK DATA SEQUENCE GDSWGKANYN DWSNKLTPNE LADVNDYMRG GYTAINNYLI SNGPVNNPNP DATA SEQUENCE ELDSKITNIE NALKREPIPT NLTVYRRSGP QEFGLTLTSP EYDFNKLENI DATA SEQUENCE DAFKSKWEGQ ALSYPNFIST SIGSVNMSAF AKRKIVLRIT IPKGSPGAYL DATA SEQUENCE SAIPGYAGEY EVLLNHGSKF KINKIDSYKD GTITKLIVDA TLIP 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.627 176.600 0.044 0.000 1.382 27 E CA 0.000 56.452 56.400 0.087 0.000 0.976 27 E CB 0.000 29.758 29.700 0.097 0.000 0.812 28 R N 0.930 121.448 120.500 0.030 0.000 2.092 28 R HA 0.044 4.419 4.340 0.057 0.000 0.231 28 R C 1.874 178.187 176.300 0.021 0.000 1.119 28 R CA 1.461 57.570 56.100 0.016 0.000 0.970 28 R CB 0.092 30.397 30.300 0.009 0.000 0.864 28 R HN 0.097 nan 8.270 nan 0.000 0.440 29 K N 0.486 120.901 120.400 0.025 0.000 2.097 29 K HA -0.146 4.208 4.320 0.057 0.000 0.205 29 K C 1.883 178.499 176.600 0.027 0.000 1.050 29 K CA 1.252 57.554 56.287 0.024 0.000 0.938 29 K CB -0.131 32.383 32.500 0.023 0.000 0.718 29 K HN 0.181 nan 8.250 nan 0.000 0.442 30 E N 1.039 121.258 120.200 0.032 0.000 2.051 30 E HA -0.109 4.275 4.350 0.057 0.000 0.192 30 E C 1.817 178.437 176.600 0.033 0.000 0.991 30 E CA 1.454 57.873 56.400 0.032 0.000 0.799 30 E CB -0.197 29.525 29.700 0.036 0.000 0.748 30 E HN 0.257 nan 8.360 nan 0.000 0.449 31 A N 0.599 123.440 122.820 0.034 0.000 1.940 31 A HA -0.239 4.115 4.320 0.057 0.000 0.219 31 A C 1.983 179.593 177.584 0.044 0.000 1.176 31 A CA 1.853 53.916 52.037 0.044 0.000 0.631 31 A CB -0.541 18.480 19.000 0.035 0.000 0.814 31 A HN 0.334 nan 8.150 nan 0.000 0.446 32 E N -1.124 119.096 120.200 0.033 0.000 2.216 32 E HA -0.120 4.264 4.350 0.057 0.000 0.192 32 E C 2.256 178.870 176.600 0.024 0.000 0.988 32 E CA 0.710 57.128 56.400 0.029 0.000 0.834 32 E CB -0.097 29.617 29.700 0.024 0.000 0.772 32 E HN 0.639 nan 8.360 nan 0.000 0.479 33 R N 0.954 121.468 120.500 0.023 0.000 2.062 33 R HA -0.095 4.279 4.340 0.057 0.000 0.229 33 R C 2.131 178.442 176.300 0.018 0.000 1.128 33 R CA 1.005 57.117 56.100 0.019 0.000 0.960 33 R CB 0.006 30.317 30.300 0.018 0.000 0.855 33 R HN 0.065 nan 8.270 nan 0.000 0.432 34 I N 1.720 122.303 120.570 0.023 0.000 2.454 34 I HA -0.211 3.994 4.170 0.057 0.000 0.254 34 I C 2.271 178.398 176.117 0.017 0.000 1.156 34 I CA 1.264 62.576 61.300 0.020 0.000 1.433 34 I CB -1.288 36.728 38.000 0.027 0.000 1.082 34 I HN 0.442 nan 8.210 nan 0.000 0.432 35 E N 0.848 121.062 120.200 0.023 0.000 2.153 35 E HA -0.235 4.149 4.350 0.057 0.000 0.194 35 E C 1.879 178.484 176.600 0.009 0.000 0.988 35 E CA 0.960 57.371 56.400 0.019 0.000 0.811 35 E CB 0.240 29.957 29.700 0.029 0.000 0.746 35 E HN 0.451 nan 8.360 nan 0.000 0.466 36 Q N 0.341 120.146 119.800 0.009 0.000 2.291 36 Q HA -0.098 4.277 4.340 0.057 0.000 0.205 36 Q C 1.609 177.610 176.000 0.001 0.000 0.970 36 Q CA 0.974 56.780 55.803 0.005 0.000 0.876 36 Q CB -0.091 28.651 28.738 0.007 0.000 0.935 36 Q HN 0.291 nan 8.270 nan 0.000 0.455 37 K N 0.068 120.468 120.400 -0.000 0.000 2.432 37 K HA 0.099 4.453 4.320 0.057 0.000 0.196 37 K C 0.465 177.059 176.600 -0.011 0.000 1.038 37 K CA 0.115 56.400 56.287 -0.005 0.000 0.986 37 K CB 0.187 32.685 32.500 -0.004 0.000 0.782 37 K HN 0.112 nan 8.250 nan 0.000 0.485 38 L N 2.112 123.327 121.223 -0.013 0.000 2.326 38 L HA 0.126 4.501 4.340 0.057 0.000 0.278 38 L C 0.638 177.497 176.870 -0.019 0.000 1.092 38 L CA -0.690 54.137 54.840 -0.022 0.000 0.810 38 L CB 0.760 42.801 42.059 -0.030 0.000 1.153 38 L HN 0.095 nan 8.230 nan 0.000 0.439 39 E N 2.295 122.481 120.200 -0.023 0.000 2.425 39 E HA 0.029 4.413 4.350 0.057 0.000 0.258 39 E C 0.933 177.521 176.600 -0.020 0.000 1.151 39 E CA -0.280 56.109 56.400 -0.019 0.000 0.958 39 E CB 0.644 30.332 29.700 -0.020 0.000 0.968 39 E HN 0.392 nan 8.360 nan 0.000 0.451 40 R N 0.653 121.144 120.500 -0.015 0.000 2.096 40 R HA -0.111 4.263 4.340 0.057 0.000 0.235 40 R C 2.210 178.499 176.300 -0.018 0.000 1.127 40 R CA 1.555 57.647 56.100 -0.014 0.000 0.968 40 R CB -0.983 29.312 30.300 -0.009 0.000 0.861 40 R HN 0.628 nan 8.270 nan 0.000 0.440 41 S N 0.628 116.317 115.700 -0.019 0.000 2.383 41 S HA -0.116 4.388 4.470 0.057 0.000 0.227 41 S C 1.799 176.378 174.600 -0.035 0.000 1.026 41 S CA 1.028 59.215 58.200 -0.022 0.000 0.981 41 S CB -0.142 63.047 63.200 -0.017 0.000 0.818 41 S HN 0.368 nan 8.310 nan 0.000 0.472 42 E N 1.469 121.642 120.200 -0.044 0.000 2.072 42 E HA -0.027 4.357 4.350 0.057 0.000 0.190 42 E C 2.190 178.747 176.600 -0.073 0.000 0.982 42 E CA 0.921 57.281 56.400 -0.067 0.000 0.803 42 E CB -0.116 29.543 29.700 -0.068 0.000 0.755 42 E HN 0.538 nan 8.360 nan 0.000 0.453 43 K N 0.823 121.193 120.400 -0.050 0.000 2.103 43 K HA -0.219 4.135 4.320 0.057 0.000 0.207 43 K C 2.167 178.744 176.600 -0.038 0.000 1.048 43 K CA 1.291 57.554 56.287 -0.040 0.000 0.930 43 K CB -0.024 32.463 32.500 -0.022 0.000 0.716 43 K HN 0.123 nan 8.250 nan 0.000 0.444 44 E N 0.454 120.635 120.200 -0.033 0.000 2.072 44 E HA -0.173 4.211 4.350 0.057 0.000 0.191 44 E C 1.933 178.514 176.600 -0.032 0.000 0.985 44 E CA 0.934 57.319 56.400 -0.025 0.000 0.801 44 E CB -0.015 29.674 29.700 -0.018 0.000 0.750 44 E HN 0.316 nan 8.360 nan 0.000 0.452 45 A N 1.073 123.863 122.820 -0.049 0.000 1.902 45 A HA -0.177 4.178 4.320 0.057 0.000 0.217 45 A C 2.111 179.646 177.584 -0.083 0.000 1.181 45 A CA 1.183 53.182 52.037 -0.063 0.000 0.623 45 A CB -0.619 18.326 19.000 -0.092 0.000 0.818 45 A HN 0.372 nan 8.150 nan 0.000 0.443 46 L N -0.172 120.979 121.223 -0.120 0.000 2.131 46 L HA -0.116 4.259 4.340 0.057 0.000 0.210 46 L C 2.183 179.021 176.870 -0.053 0.000 1.092 46 L CA 1.970 56.717 54.840 -0.154 0.000 0.759 46 L CB -0.642 41.307 42.059 -0.183 0.000 0.903 46 L HN 0.356 nan 8.230 nan 0.000 0.435 47 E N -0.684 119.501 120.200 -0.025 0.000 2.072 47 E HA -0.137 4.247 4.350 0.057 0.000 0.191 47 E C 2.251 178.855 176.600 0.007 0.000 0.985 47 E CA 1.377 57.779 56.400 0.002 0.000 0.801 47 E CB -0.298 29.402 29.700 0.000 0.000 0.750 47 E HN 0.474 nan 8.360 nan 0.000 0.452 48 S N 0.602 116.304 115.700 0.004 0.000 2.368 48 S HA -0.169 4.335 4.470 0.057 0.000 0.225 48 S C 1.832 176.438 174.600 0.011 0.000 1.030 48 S CA 1.030 59.233 58.200 0.005 0.000 0.999 48 S CB -0.472 62.733 63.200 0.007 0.000 0.844 48 S HN 0.336 nan 8.310 nan 0.000 0.459 49 Y N 2.516 122.751 120.300 -0.108 0.000 2.165 49 Y HA -0.184 4.400 4.550 0.057 0.000 0.286 49 Y C 2.034 177.887 175.900 -0.078 0.000 1.155 49 Y CA 1.596 59.618 58.100 -0.131 0.000 1.164 49 Y CB -0.221 38.074 38.460 -0.276 0.000 0.978 49 Y HN 0.119 nan 8.280 nan 0.000 0.513 50 K N -0.102 120.295 120.400 -0.006 0.000 2.209 50 K HA -0.159 4.195 4.320 0.057 0.000 0.204 50 K C 1.850 178.415 176.600 -0.059 0.000 1.048 50 K CA 1.644 57.931 56.287 -0.001 0.000 0.940 50 K CB -0.097 32.461 32.500 0.097 0.000 0.729 50 K HN 0.361 nan 8.250 nan 0.000 0.451 51 K N -0.031 120.333 120.400 -0.060 0.000 2.314 51 K HA -0.044 4.310 4.320 0.057 0.000 0.198 51 K C 0.483 177.035 176.600 -0.079 0.000 1.045 51 K CA 0.771 57.027 56.287 -0.051 0.000 0.988 51 K CB 0.364 32.848 32.500 -0.027 0.000 0.783 51 K HN -0.035 nan 8.250 nan 0.000 0.484 52 D N -0.315 120.008 120.400 -0.129 0.000 2.865 52 D HA 0.028 4.703 4.640 0.057 0.000 0.347 52 D C 0.961 177.140 176.300 -0.201 0.000 1.498 52 D CA -0.014 53.917 54.000 -0.114 0.000 0.787 52 D CB 0.335 41.102 40.800 -0.055 0.000 1.190 52 D HN -0.018 nan 8.370 nan 0.000 0.445 53 S N -1.549 113.909 115.700 -0.403 0.000 2.374 53 S HA -0.197 4.307 4.470 0.057 0.000 0.227 53 S C 1.953 176.419 174.600 -0.223 0.000 1.037 53 S CA 1.399 59.168 58.200 -0.719 0.000 1.024 53 S CB -0.572 62.121 63.200 -0.844 0.000 0.861 53 S HN 0.106 nan 8.310 nan 0.000 0.456 54 V N 2.402 122.256 119.914 -0.101 0.000 2.261 54 V HA -0.124 4.031 4.120 0.057 0.000 0.246 54 V C 3.035 179.164 176.094 0.059 0.000 1.047 54 V CA 2.144 64.447 62.300 0.007 0.000 1.015 54 V CB -0.753 31.075 31.823 0.008 0.000 0.642 54 V HN 0.466 nan 8.190 nan 0.000 0.446 55 E N -0.300 119.928 120.200 0.046 0.000 2.152 55 E HA -0.072 4.312 4.350 0.057 0.000 0.192 55 E C 2.112 178.807 176.600 0.157 0.000 0.983 55 E CA 0.997 57.447 56.400 0.083 0.000 0.818 55 E CB -0.175 29.551 29.700 0.043 0.000 0.758 55 E HN 0.599 nan 8.360 nan 0.000 0.467 56 I N 0.681 121.356 120.570 0.175 0.000 2.286 56 I HA -0.212 3.992 4.170 0.057 0.000 0.245 56 I C 2.299 178.694 176.117 0.463 0.000 1.104 56 I CA 0.715 62.215 61.300 0.334 0.000 1.397 56 I CB -0.160 38.049 38.000 0.349 0.000 1.072 56 I HN -0.054 nan 8.210 nan 0.000 0.417 57 S N 0.682 116.623 115.700 0.402 0.000 2.356 57 S HA -0.179 4.325 4.470 0.057 0.000 0.223 57 S C 1.971 176.684 174.600 0.188 0.000 1.032 57 S CA 1.291 59.710 58.200 0.365 0.000 1.005 57 S CB -0.188 63.195 63.200 0.304 0.000 0.867 57 S HN 0.340 nan 8.310 nan 0.000 0.449 58 K N -0.002 120.497 120.400 0.165 0.000 2.032 58 K HA -0.169 4.186 4.320 0.057 0.000 0.209 58 K C 2.055 178.728 176.600 0.122 0.000 1.048 58 K CA 1.698 58.056 56.287 0.119 0.000 0.927 58 K CB -0.400 32.173 32.500 0.122 0.000 0.712 58 K HN 0.376 nan 8.250 nan 0.000 0.441 59 Y N 2.029 122.366 120.300 0.063 0.000 2.128 59 Y HA -0.294 4.291 4.550 0.058 0.000 0.284 59 Y C 2.528 178.387 175.900 -0.069 0.000 1.154 59 Y CA 1.957 60.077 58.100 0.034 0.000 1.149 59 Y CB -0.566 37.926 38.460 0.055 0.000 0.976 59 Y HN 0.147 nan 8.280 nan 0.000 0.505 60 S N -0.584 115.043 115.700 -0.122 0.000 2.440 60 S HA -0.252 4.252 4.470 0.057 0.000 0.238 60 S C 1.678 175.999 174.600 -0.464 0.000 1.010 60 S CA 1.501 59.439 58.200 -0.437 0.000 0.972 60 S CB -0.524 62.401 63.200 -0.458 0.000 0.774 60 S HN 0.723 nan 8.310 nan 0.000 0.501 61 Q N 0.716 120.347 119.800 -0.281 0.000 2.212 61 Q HA 0.033 4.407 4.340 0.057 0.000 0.199 61 Q C 1.869 177.739 176.000 -0.216 0.000 0.950 61 Q CA 1.502 57.173 55.803 -0.219 0.000 0.863 61 Q CB 0.029 28.697 28.738 -0.117 0.000 0.944 61 Q HN 0.908 nan 8.270 nan 0.000 0.465 62 T N -2.948 111.459 114.554 -0.245 0.000 3.043 62 T HA 0.138 4.522 4.350 0.057 0.000 0.272 62 T C 1.390 175.916 174.700 -0.290 0.000 0.990 62 T CA -0.318 61.659 62.100 -0.204 0.000 0.897 62 T CB 0.116 68.863 68.868 -0.202 0.000 1.111 62 T HN 0.223 nan 8.240 nan 0.000 0.529 63 R N 3.169 123.363 120.500 -0.509 0.000 2.117 63 R HA -0.144 4.230 4.340 0.057 0.000 0.243 63 R C 1.869 177.946 176.300 -0.373 0.000 1.143 63 R CA 2.071 57.827 56.100 -0.573 0.000 0.968 63 R CB -1.037 28.460 30.300 -1.338 0.000 0.863 63 R HN 0.526 nan 8.270 nan 0.000 0.444 64 N N -0.068 118.260 118.700 -0.621 0.000 2.521 64 N HA -0.140 4.634 4.740 0.057 0.000 0.188 64 N C 0.271 175.275 175.510 -0.843 0.000 1.146 64 N CA 0.640 53.277 53.050 -0.688 0.000 0.893 64 N CB -0.061 37.962 38.487 -0.773 0.000 0.975 64 N HN 0.417 nan 8.380 nan 0.000 0.451 65 Y N -0.281 119.626 120.300 -0.655 0.000 2.457 65 Y HA 0.340 4.925 4.550 0.058 0.000 0.263 65 Y C 0.387 175.864 175.900 -0.706 0.000 1.164 65 Y CA -0.460 57.191 58.100 -0.748 0.000 1.274 65 Y CB -0.015 37.845 38.460 -1.000 0.000 1.097 65 Y HN -0.157 nan 8.280 nan 0.000 0.523 66 F N -1.884 117.979 119.950 -0.145 0.000 2.403 66 F HA 0.369 4.931 4.527 0.060 0.000 0.326 66 F C 0.079 175.734 175.800 -0.242 0.000 1.099 66 F CA -1.829 56.068 58.000 -0.172 0.000 1.036 66 F CB -0.049 38.902 39.000 -0.083 0.000 1.336 66 F HN -0.274 nan 8.300 nan 0.000 0.497 67 Y N 1.293 121.588 120.300 -0.008 0.000 2.457 67 Y HA 0.027 4.612 4.550 0.059 0.000 0.341 67 Y C 1.640 177.427 175.900 -0.189 0.000 1.240 67 Y CA -0.419 57.567 58.100 -0.190 0.000 1.437 67 Y CB 0.143 38.259 38.460 -0.572 0.000 1.328 67 Y HN 0.555 nan 8.280 nan 0.000 0.588 68 D N 0.874 121.332 120.400 0.097 0.000 2.149 68 D HA -0.343 4.331 4.640 0.057 0.000 0.194 68 D C 1.528 177.886 176.300 0.097 0.000 1.001 68 D CA 2.291 56.342 54.000 0.086 0.000 0.849 68 D CB -1.166 39.708 40.800 0.122 0.000 0.939 68 D HN 0.777 nan 8.370 nan 0.000 0.449 69 Y N -0.226 120.155 120.300 0.136 0.000 2.373 69 Y HA 0.141 4.726 4.550 0.058 0.000 0.293 69 Y C 2.224 178.179 175.900 0.092 0.000 1.129 69 Y CA 0.667 58.816 58.100 0.083 0.000 1.226 69 Y CB -0.826 37.653 38.460 0.031 0.000 1.000 69 Y HN -0.033 nan 8.280 nan 0.000 0.549 70 Q N 0.712 120.329 119.800 -0.306 0.000 2.123 70 Q HA -0.034 4.340 4.340 0.057 0.000 0.199 70 Q C 2.246 178.240 176.000 -0.009 0.000 0.966 70 Q CA 1.784 57.508 55.803 -0.131 0.000 0.845 70 Q CB -0.120 28.515 28.738 -0.172 0.000 0.907 70 Q HN 0.592 nan 8.270 nan 0.000 0.439 71 I N 0.933 121.526 120.570 0.038 0.000 2.179 71 I HA -0.254 3.950 4.170 0.057 0.000 0.242 71 I C 2.096 178.276 176.117 0.105 0.000 1.088 71 I CA 1.007 62.370 61.300 0.104 0.000 1.357 71 I CB -0.178 37.869 38.000 0.078 0.000 1.051 71 I HN 0.133 nan 8.210 nan 0.000 0.409 72 E N 0.813 121.068 120.200 0.091 0.000 2.204 72 E HA -0.143 4.241 4.350 0.057 0.000 0.194 72 E C 2.167 178.809 176.600 0.071 0.000 0.989 72 E CA 1.288 57.741 56.400 0.088 0.000 0.824 72 E CB -0.165 29.592 29.700 0.094 0.000 0.756 72 E HN 0.527 nan 8.360 nan 0.000 0.477 73 A N 1.082 123.943 122.820 0.070 0.000 2.081 73 A HA -0.035 4.319 4.320 0.057 0.000 0.214 73 A C 1.279 178.863 177.584 -0.000 0.000 1.158 73 A CA -0.193 51.872 52.037 0.047 0.000 0.724 73 A CB -0.194 18.852 19.000 0.076 0.000 0.826 73 A HN 0.063 nan 8.150 nan 0.000 0.463 74 N N 1.079 119.768 118.700 -0.019 0.000 2.454 74 N HA -0.020 4.755 4.740 0.057 0.000 0.260 74 N C 1.308 176.731 175.510 -0.145 0.000 1.218 74 N CA 0.757 53.739 53.050 -0.114 0.000 0.904 74 N CB 0.847 39.234 38.487 -0.166 0.000 1.065 74 N HN 0.375 nan 8.380 nan 0.000 0.462 75 S N 3.658 119.260 115.700 -0.162 0.000 2.474 75 S HA -0.038 4.466 4.470 0.057 0.000 0.235 75 S C 1.254 175.759 174.600 -0.158 0.000 0.997 75 S CA 0.746 58.871 58.200 -0.125 0.000 0.949 75 S CB 0.122 63.261 63.200 -0.101 0.000 0.766 75 S HN 0.627 nan 8.310 nan 0.000 0.517 76 R N 0.012 120.322 120.500 -0.317 0.000 2.432 76 R HA 0.289 4.663 4.340 0.057 0.000 0.260 76 R C 1.622 177.798 176.300 -0.205 0.000 0.935 76 R CA 0.278 56.186 56.100 -0.320 0.000 1.080 76 R CB 0.114 30.138 30.300 -0.461 0.000 1.155 76 R HN 0.399 nan 8.270 nan 0.000 0.531 77 E N 1.770 121.898 120.200 -0.119 0.000 2.072 77 E HA -0.147 4.238 4.350 0.057 0.000 0.190 77 E C 1.673 178.407 176.600 0.222 0.000 0.982 77 E CA 1.420 57.933 56.400 0.188 0.000 0.803 77 E CB 0.217 30.017 29.700 0.166 0.000 0.755 77 E HN 0.030 nan 8.360 nan 0.000 0.453 78 K N 0.113 120.580 120.400 0.111 0.000 2.057 78 K HA -0.210 4.145 4.320 0.057 0.000 0.206 78 K C 2.075 178.730 176.600 0.092 0.000 1.050 78 K CA 1.501 57.841 56.287 0.089 0.000 0.935 78 K CB -0.146 32.380 32.500 0.043 0.000 0.715 78 K HN 0.028 nan 8.250 nan 0.000 0.439 79 E N 0.095 120.349 120.200 0.090 0.000 2.086 79 E HA -0.281 4.103 4.350 0.057 0.000 0.200 79 E C 1.800 178.503 176.600 0.172 0.000 1.012 79 E CA 1.880 58.337 56.400 0.095 0.000 0.812 79 E CB -0.564 29.188 29.700 0.088 0.000 0.743 79 E HN 0.450 nan 8.360 nan 0.000 0.453 80 Y N 1.096 121.523 120.300 0.212 0.000 2.097 80 Y HA -0.210 4.374 4.550 0.058 0.000 0.282 80 Y C 1.951 177.999 175.900 0.246 0.000 1.152 80 Y CA 2.475 60.782 58.100 0.345 0.000 1.136 80 Y CB -0.285 38.406 38.460 0.384 0.000 0.975 80 Y HN -0.019 nan 8.280 nan 0.000 0.498 81 K N -0.119 120.275 120.400 -0.009 0.000 2.032 81 K HA -0.193 4.161 4.320 0.057 0.000 0.209 81 K C 1.987 178.504 176.600 -0.139 0.000 1.048 81 K CA 1.713 57.924 56.287 -0.127 0.000 0.927 81 K CB -0.192 32.332 32.500 0.040 0.000 0.712 81 K HN 0.382 nan 8.250 nan 0.000 0.441 82 E N 0.889 121.045 120.200 -0.073 0.000 2.051 82 E HA -0.187 4.197 4.350 0.057 0.000 0.192 82 E C 2.110 178.627 176.600 -0.138 0.000 0.991 82 E CA 0.895 57.245 56.400 -0.083 0.000 0.799 82 E CB -0.285 29.382 29.700 -0.055 0.000 0.748 82 E HN 0.118 nan 8.360 nan 0.000 0.449 83 L N 1.500 122.613 121.223 -0.183 0.000 2.046 83 L HA -0.132 4.242 4.340 0.057 0.000 0.208 83 L C 2.541 179.259 176.870 -0.254 0.000 1.077 83 L CA 1.543 56.187 54.840 -0.326 0.000 0.747 83 L CB -0.540 41.176 42.059 -0.573 0.000 0.896 83 L HN 0.022 nan 8.230 nan 0.000 0.432 84 R N -0.611 119.784 120.500 -0.174 0.000 2.083 84 R HA -0.202 4.172 4.340 0.057 0.000 0.237 84 R C 2.008 178.237 176.300 -0.118 0.000 1.137 84 R CA 1.840 57.852 56.100 -0.147 0.000 0.951 84 R CB -0.231 29.802 30.300 -0.445 0.000 0.851 84 R HN 0.442 nan 8.270 nan 0.000 0.434 85 N N 0.574 119.198 118.700 -0.127 0.000 2.120 85 N HA -0.155 4.619 4.740 0.057 0.000 0.188 85 N C 1.619 177.082 175.510 -0.079 0.000 1.024 85 N CA 1.531 54.530 53.050 -0.085 0.000 0.852 85 N CB -0.467 37.977 38.487 -0.071 0.000 1.003 85 N HN 0.335 nan 8.380 nan 0.000 0.424 86 A N 1.252 124.009 122.820 -0.105 0.000 1.877 86 A HA -0.084 4.270 4.320 0.057 0.000 0.216 86 A C 2.326 179.859 177.584 -0.085 0.000 1.186 86 A CA 1.042 53.018 52.037 -0.102 0.000 0.620 86 A CB -0.756 18.157 19.000 -0.146 0.000 0.822 86 A HN 0.234 nan 8.150 nan 0.000 0.443 87 I N 0.805 121.318 120.570 -0.095 0.000 2.264 87 I HA -0.253 3.951 4.170 0.057 0.000 0.248 87 I C 2.697 178.796 176.117 -0.029 0.000 1.111 87 I CA 1.610 62.876 61.300 -0.057 0.000 1.382 87 I CB -0.247 37.732 38.000 -0.036 0.000 1.060 87 I HN 0.499 nan 8.210 nan 0.000 0.418 88 S N 0.376 116.057 115.700 -0.032 0.000 2.507 88 S HA -0.094 4.410 4.470 0.057 0.000 0.235 88 S C 1.694 176.283 174.600 -0.019 0.000 0.988 88 S CA 0.629 58.816 58.200 -0.021 0.000 0.944 88 S CB -0.325 62.860 63.200 -0.025 0.000 0.762 88 S HN 0.432 nan 8.310 nan 0.000 0.526 89 K N 0.691 121.077 120.400 -0.024 0.000 2.404 89 K HA 0.221 4.576 4.320 0.057 0.000 0.194 89 K C -0.023 176.570 176.600 -0.012 0.000 1.023 89 K CA 0.064 56.340 56.287 -0.018 0.000 1.094 89 K CB 0.009 32.495 32.500 -0.022 0.000 0.841 89 K HN 0.320 nan 8.250 nan 0.000 0.523 90 N N 1.602 120.296 118.700 -0.010 0.000 2.716 90 N HA 0.091 4.866 4.740 0.057 0.000 0.253 90 N C -1.693 173.817 175.510 -0.001 0.000 1.170 90 N CA -0.362 52.686 53.050 -0.003 0.000 0.807 90 N CB 0.559 39.047 38.487 0.002 0.000 1.183 90 N HN -0.145 nan 8.380 nan 0.000 0.524 91 K N 2.283 122.681 120.400 -0.003 0.000 2.130 91 K HA 0.444 4.798 4.320 0.057 0.000 0.268 91 K C 0.272 176.868 176.600 -0.006 0.000 0.983 91 K CA -0.853 55.431 56.287 -0.004 0.000 0.893 91 K CB 1.666 34.162 32.500 -0.007 0.000 1.066 91 K HN 0.503 nan 8.250 nan 0.000 0.450 92 I N -0.430 120.134 120.570 -0.010 0.000 2.575 92 I HA 0.080 4.284 4.170 0.057 0.000 0.285 92 I C 0.519 176.625 176.117 -0.018 0.000 1.085 92 I CA -0.405 60.886 61.300 -0.014 0.000 1.403 92 I CB 0.808 38.795 38.000 -0.022 0.000 1.409 92 I HN 0.654 nan 8.210 nan 0.000 0.557 93 D N 3.608 123.999 120.400 -0.015 0.000 2.349 93 D HA 0.014 4.688 4.640 0.057 0.000 0.215 93 D C 0.156 176.443 176.300 -0.021 0.000 1.016 93 D CA 0.326 54.317 54.000 -0.015 0.000 0.870 93 D CB 0.117 40.912 40.800 -0.009 0.000 0.917 93 D HN 0.788 nan 8.370 nan 0.000 0.524 94 K N -1.527 118.856 120.400 -0.028 0.000 2.533 94 K HA 0.568 4.922 4.320 0.057 0.000 0.272 94 K C -3.311 173.254 176.600 -0.059 0.000 0.985 94 K CA -2.207 54.058 56.287 -0.037 0.000 0.876 94 K CB 1.311 33.797 32.500 -0.024 0.000 1.452 94 K HN -0.337 nan 8.250 nan 0.000 0.439 95 P HA 0.076 nan 4.420 nan 0.000 0.267 95 P C -1.098 176.118 177.300 -0.140 0.000 1.200 95 P CA 0.002 63.019 63.100 -0.138 0.000 0.772 95 P CB 0.415 32.015 31.700 -0.167 0.000 0.855 96 M N 2.393 121.878 119.600 -0.193 0.000 2.433 96 M HA 0.370 4.884 4.480 0.057 0.000 0.290 96 M C -1.416 174.739 176.300 -0.241 0.000 1.173 96 M CA -0.630 54.588 55.300 -0.136 0.000 0.905 96 M CB 1.720 34.280 32.600 -0.066 0.000 1.692 96 M HN 0.194 nan 8.290 nan 0.000 0.462 97 Y N 2.576 122.793 120.300 -0.139 0.000 2.304 97 Y HA 0.548 5.132 4.550 0.056 0.000 0.328 97 Y C -0.008 175.796 175.900 -0.160 0.000 1.123 97 Y CA -0.355 57.587 58.100 -0.264 0.000 1.218 97 Y CB 1.108 39.320 38.460 -0.413 0.000 1.207 97 Y HN 0.423 nan 8.280 nan 0.000 0.495 98 V N 0.956 120.859 119.914 -0.017 0.000 2.864 98 V HA 0.607 4.761 4.120 0.057 0.000 0.314 98 V C -1.484 174.637 176.094 0.046 0.000 1.073 98 V CA -1.384 60.974 62.300 0.096 0.000 0.956 98 V CB 1.710 33.629 31.823 0.159 0.000 1.023 98 V HN 0.578 nan 8.190 nan 0.000 0.435 99 Y N 3.607 124.031 120.300 0.206 0.000 2.409 99 Y HA 0.838 5.422 4.550 0.058 0.000 0.339 99 Y C -0.266 175.758 175.900 0.207 0.000 1.033 99 Y CA -0.316 57.851 58.100 0.112 0.000 1.094 99 Y CB 2.028 40.508 38.460 0.033 0.000 1.210 99 Y HN 0.912 nan 8.280 nan 0.000 0.456 100 Y N -0.456 119.906 120.300 0.103 0.000 2.573 100 Y HA 0.585 5.168 4.550 0.056 0.000 0.328 100 Y C -2.031 173.845 175.900 -0.040 0.000 1.170 100 Y CA -2.355 55.800 58.100 0.091 0.000 1.078 100 Y CB 0.435 38.995 38.460 0.168 0.000 1.341 100 Y HN 0.369 nan 8.280 nan 0.000 0.459 101 F N 2.089 122.197 119.950 0.264 0.000 2.389 101 F HA 0.557 5.118 4.527 0.057 0.000 0.337 101 F C 0.411 176.378 175.800 0.278 0.000 1.112 101 F CA 0.254 58.366 58.000 0.186 0.000 1.192 101 F CB 1.300 40.399 39.000 0.164 0.000 1.185 101 F HN 0.628 nan 8.300 nan 0.000 0.552 102 E N 0.658 121.085 120.200 0.378 0.000 2.367 102 E HA 0.326 4.710 4.350 0.057 0.000 0.273 102 E C -1.176 175.595 176.600 0.285 0.000 0.903 102 E CA -0.751 55.862 56.400 0.355 0.000 0.764 102 E CB 1.987 31.930 29.700 0.405 0.000 1.252 102 E HN 0.355 nan 8.360 nan 0.000 0.446 103 S N 3.504 119.333 115.700 0.215 0.000 2.528 103 S HA 0.285 4.789 4.470 0.057 0.000 0.277 103 S C -1.785 172.939 174.600 0.206 0.000 1.297 103 S CA -1.307 56.997 58.200 0.174 0.000 1.052 103 S CB 0.649 63.919 63.200 0.118 0.000 0.917 103 S HN 0.400 nan 8.310 nan 0.000 0.492 104 P HA -0.133 nan 4.420 nan 0.000 0.218 104 P C 1.098 178.629 177.300 0.385 0.000 1.146 104 P CA 0.891 64.225 63.100 0.391 0.000 0.813 104 P CB 0.106 32.008 31.700 0.336 0.000 0.778 105 E N -0.013 120.322 120.200 0.224 0.000 2.265 105 E HA -0.238 4.146 4.350 0.057 0.000 0.196 105 E C 1.831 178.444 176.600 0.022 0.000 0.996 105 E CA 0.863 57.343 56.400 0.134 0.000 0.832 105 E CB -0.126 29.625 29.700 0.085 0.000 0.756 105 E HN -0.065 nan 8.360 nan 0.000 0.491 106 K N -0.131 120.213 120.400 -0.092 0.000 2.209 106 K HA -0.114 4.240 4.320 0.057 0.000 0.204 106 K C 0.481 176.657 176.600 -0.707 0.000 1.048 106 K CA 1.056 57.098 56.287 -0.408 0.000 0.940 106 K CB -0.094 32.040 32.500 -0.610 0.000 0.729 106 K HN 0.096 nan 8.250 nan 0.000 0.451 107 F N -0.223 119.618 119.950 -0.181 0.000 2.750 107 F HA 0.412 4.971 4.527 0.054 0.000 0.297 107 F C 0.631 176.298 175.800 -0.221 0.000 1.138 107 F CA -0.105 57.500 58.000 -0.658 0.000 1.346 107 F CB 0.072 38.611 39.000 -0.767 0.000 0.965 107 F HN 0.039 nan 8.300 nan 0.000 0.514 108 A N -0.223 122.664 122.820 0.113 0.000 2.847 108 A HA -0.330 4.025 4.320 0.057 0.000 0.263 108 A C 0.157 177.885 177.584 0.241 0.000 1.391 108 A CA 0.522 52.677 52.037 0.196 0.000 0.866 108 A CB -2.633 16.531 19.000 0.273 0.000 1.057 108 A HN 0.374 nan 8.150 nan 0.000 0.673 109 F N 1.639 121.673 119.950 0.141 0.000 2.309 109 F HA 0.438 4.998 4.527 0.055 0.000 0.366 109 F C 0.417 176.303 175.800 0.144 0.000 1.104 109 F CA -0.984 57.123 58.000 0.179 0.000 1.179 109 F CB 0.444 39.658 39.000 0.358 0.000 1.437 109 F HN 0.235 nan 8.300 nan 0.000 0.528 110 N N 6.084 124.712 118.700 -0.121 0.000 3.052 110 N HA 0.143 4.918 4.740 0.057 0.000 0.302 110 N C -0.710 174.714 175.510 -0.143 0.000 1.332 110 N CA 0.073 53.082 53.050 -0.068 0.000 1.129 110 N CB 0.173 38.639 38.487 -0.036 0.000 1.436 110 N HN 0.572 nan 8.380 nan 0.000 0.536 111 K N -0.494 119.813 120.400 -0.155 0.000 2.575 111 K HA 0.249 4.603 4.320 0.057 0.000 0.279 111 K C -0.653 176.016 176.600 0.115 0.000 0.969 111 K CA -0.844 55.373 56.287 -0.118 0.000 0.868 111 K CB 2.661 34.942 32.500 -0.364 0.000 1.457 111 K HN -0.040 nan 8.250 nan 0.000 0.426 112 V N 0.456 120.438 119.914 0.114 0.000 2.637 112 V HA 0.193 4.347 4.120 0.057 0.000 0.296 112 V C 1.128 177.357 176.094 0.224 0.000 1.046 112 V CA -0.047 62.342 62.300 0.148 0.000 1.066 112 V CB 0.393 32.264 31.823 0.081 0.000 0.968 112 V HN 0.767 nan 8.190 nan 0.000 0.483 113 I N 3.163 123.841 120.570 0.180 0.000 2.286 113 I HA 0.067 4.271 4.170 0.057 0.000 0.245 113 I C 1.339 177.493 176.117 0.062 0.000 1.104 113 I CA 1.272 62.633 61.300 0.103 0.000 1.397 113 I CB -0.117 37.827 38.000 -0.092 0.000 1.072 113 I HN 0.956 nan 8.210 nan 0.000 0.417 114 R N -0.579 119.941 120.500 0.033 0.000 2.712 114 R HA 0.380 4.754 4.340 0.057 0.000 0.272 114 R C -0.547 175.757 176.300 0.007 0.000 1.032 114 R CA -0.772 55.338 56.100 0.017 0.000 0.874 114 R CB 0.563 30.857 30.300 -0.010 0.000 1.256 114 R HN -0.081 nan 8.270 nan 0.000 0.468 115 T N -2.237 112.319 114.554 0.004 0.000 2.828 115 T HA 0.328 4.712 4.350 0.057 0.000 0.290 115 T C 1.539 176.227 174.700 -0.021 0.000 1.019 115 T CA 0.079 62.179 62.100 -0.000 0.000 1.031 115 T CB 1.231 70.101 68.868 0.004 0.000 1.001 115 T HN 0.793 nan 8.240 nan 0.000 0.531 116 E N 0.724 120.915 120.200 -0.016 0.000 2.118 116 E HA -0.170 4.214 4.350 0.057 0.000 0.195 116 E C 2.479 179.062 176.600 -0.029 0.000 0.992 116 E CA 2.233 58.618 56.400 -0.025 0.000 0.804 116 E CB -1.984 27.709 29.700 -0.012 0.000 0.741 116 E HN 0.931 nan 8.360 nan 0.000 0.458 117 N N 0.586 119.275 118.700 -0.019 0.000 2.188 117 N HA -0.100 4.675 4.740 0.057 0.000 0.184 117 N C 1.652 177.146 175.510 -0.026 0.000 1.018 117 N CA 1.133 54.172 53.050 -0.018 0.000 0.858 117 N CB -0.302 38.179 38.487 -0.010 0.000 0.989 117 N HN 0.684 nan 8.380 nan 0.000 0.426 118 Q N -0.267 119.516 119.800 -0.028 0.000 2.421 118 Q HA 0.218 4.592 4.340 0.057 0.000 0.255 118 Q C 0.042 176.008 176.000 -0.056 0.000 1.013 118 Q CA -0.336 55.449 55.803 -0.031 0.000 0.895 118 Q CB 0.824 29.552 28.738 -0.016 0.000 1.271 118 Q HN 0.481 nan 8.270 nan 0.000 0.460 119 N N 0.439 119.104 118.700 -0.057 0.000 2.454 119 N HA 0.011 4.785 4.740 0.057 0.000 0.177 119 N C -0.125 175.325 175.510 -0.101 0.000 1.049 119 N CA 0.670 53.662 53.050 -0.097 0.000 0.887 119 N CB 0.403 38.828 38.487 -0.102 0.000 1.095 119 N HN 0.667 nan 8.380 nan 0.000 0.446 120 E N 0.604 120.797 120.200 -0.011 0.000 2.222 120 E HA 0.630 5.015 4.350 0.057 0.000 0.272 120 E C -0.643 176.067 176.600 0.183 0.000 0.982 120 E CA -0.528 55.976 56.400 0.174 0.000 0.842 120 E CB 1.126 30.909 29.700 0.139 0.000 1.144 120 E HN 0.131 nan 8.360 nan 0.000 0.397 121 I N 2.298 123.020 120.570 0.255 0.000 2.355 121 I HA 0.266 4.470 4.170 0.057 0.000 0.288 121 I C 0.709 176.830 176.117 0.007 0.000 0.999 121 I CA -0.778 60.552 61.300 0.050 0.000 1.163 121 I CB 1.880 39.863 38.000 -0.028 0.000 1.316 121 I HN 0.671 nan 8.210 nan 0.000 0.454 122 S N 5.969 121.695 115.700 0.044 0.000 2.576 122 S HA 0.221 4.725 4.470 0.057 0.000 0.272 122 S C 1.107 175.729 174.600 0.038 0.000 1.352 122 S CA -0.510 57.713 58.200 0.038 0.000 1.021 122 S CB 0.932 64.166 63.200 0.057 0.000 0.887 122 S HN 0.605 nan 8.310 nan 0.000 0.542 123 L N 0.612 121.846 121.223 0.018 0.000 2.141 123 L HA -0.064 4.310 4.340 0.057 0.000 0.209 123 L C 2.929 179.873 176.870 0.124 0.000 1.094 123 L CA 1.348 56.209 54.840 0.034 0.000 0.763 123 L CB -0.561 41.494 42.059 -0.007 0.000 0.908 123 L HN 0.814 nan 8.230 nan 0.000 0.437 124 E N 0.114 120.373 120.200 0.099 0.000 2.077 124 E HA -0.264 4.121 4.350 0.057 0.000 0.193 124 E C 2.067 178.754 176.600 0.145 0.000 0.989 124 E CA 1.135 57.602 56.400 0.111 0.000 0.800 124 E CB 0.142 29.894 29.700 0.087 0.000 0.746 124 E HN 0.160 nan 8.360 nan 0.000 0.452 125 K N 0.486 120.975 120.400 0.149 0.000 2.103 125 K HA -0.118 4.236 4.320 0.057 0.000 0.204 125 K C 1.731 178.408 176.600 0.128 0.000 1.052 125 K CA 0.727 57.115 56.287 0.168 0.000 0.945 125 K CB -0.461 32.126 32.500 0.145 0.000 0.722 125 K HN 0.027 nan 8.250 nan 0.000 0.443 126 F N 1.487 121.428 119.950 -0.016 0.000 2.069 126 F HA -0.253 4.310 4.527 0.060 0.000 0.298 126 F C 1.642 177.459 175.800 0.028 0.000 1.113 126 F CA 1.865 59.848 58.000 -0.029 0.000 1.214 126 F CB -0.277 38.688 39.000 -0.059 0.000 0.978 126 F HN 0.149 nan 8.300 nan 0.000 0.474 127 N N 0.300 119.118 118.700 0.198 0.000 2.270 127 N HA -0.173 4.601 4.740 0.057 0.000 0.181 127 N C 1.882 177.418 175.510 0.042 0.000 1.016 127 N CA 1.200 54.311 53.050 0.101 0.000 0.870 127 N CB -0.489 38.089 38.487 0.151 0.000 0.979 127 N HN 0.541 nan 8.380 nan 0.000 0.431 128 E N -0.146 120.115 120.200 0.102 0.000 2.106 128 E HA -0.148 4.236 4.350 0.057 0.000 0.192 128 E C 1.614 178.303 176.600 0.147 0.000 0.984 128 E CA 0.562 57.069 56.400 0.179 0.000 0.806 128 E CB -0.059 29.831 29.700 0.316 0.000 0.750 128 E HN 0.209 nan 8.360 nan 0.000 0.458 129 F N 1.958 121.731 119.950 -0.296 0.000 2.102 129 F HA -0.154 4.410 4.527 0.062 0.000 0.298 129 F C 2.314 177.906 175.800 -0.347 0.000 1.105 129 F CA 1.785 59.420 58.000 -0.609 0.000 1.239 129 F CB -0.191 38.281 39.000 -0.881 0.000 0.991 129 F HN -0.148 nan 8.300 nan 0.000 0.474 130 K N 0.424 120.620 120.400 -0.340 0.000 2.044 130 K HA -0.263 4.091 4.320 0.057 0.000 0.210 130 K C 2.020 178.493 176.600 -0.211 0.000 1.049 130 K CA 2.223 58.315 56.287 -0.326 0.000 0.927 130 K CB -0.366 31.980 32.500 -0.257 0.000 0.713 130 K HN 0.387 nan 8.250 nan 0.000 0.443 131 E N -0.532 119.603 120.200 -0.108 0.000 2.118 131 E HA -0.150 4.234 4.350 0.057 0.000 0.195 131 E C 1.904 178.484 176.600 -0.034 0.000 0.992 131 E CA 1.738 58.115 56.400 -0.039 0.000 0.804 131 E CB 0.009 29.719 29.700 0.017 0.000 0.741 131 E HN 0.408 nan 8.360 nan 0.000 0.458 132 T N 1.208 115.731 114.554 -0.051 0.000 2.777 132 T HA -0.120 4.264 4.350 0.057 0.000 0.266 132 T C 1.952 176.647 174.700 -0.008 0.000 1.040 132 T CA 1.335 63.441 62.100 0.010 0.000 1.141 132 T CB -0.149 68.791 68.868 0.121 0.000 0.868 132 T HN 0.253 nan 8.240 nan 0.000 0.444 133 I N -0.460 119.986 120.570 -0.207 0.000 3.419 133 I HA 0.260 4.464 4.170 0.057 0.000 0.286 133 I C 0.840 176.974 176.117 0.028 0.000 1.268 133 I CA 0.004 61.266 61.300 -0.064 0.000 1.414 133 I CB -0.688 37.018 38.000 -0.489 0.000 1.074 133 I HN -0.007 nan 8.210 nan 0.000 0.457 134 Q N 2.602 122.373 119.800 -0.048 0.000 2.274 134 Q HA 0.062 4.436 4.340 0.057 0.000 0.280 134 Q C -0.027 175.960 176.000 -0.021 0.000 1.047 134 Q CA 0.321 56.101 55.803 -0.038 0.000 0.907 134 Q CB 0.095 28.806 28.738 -0.044 0.000 1.171 134 Q HN 0.447 nan 8.270 nan 0.000 0.381 135 N N 2.265 120.947 118.700 -0.029 0.000 2.747 135 N HA -0.186 4.588 4.740 0.057 0.000 0.249 135 N C -1.425 174.037 175.510 -0.080 0.000 1.107 135 N CA 1.209 54.233 53.050 -0.043 0.000 0.707 135 N CB -0.638 37.829 38.487 -0.034 0.000 1.054 135 N HN 0.529 nan 8.380 nan 0.000 0.555 136 K N 0.194 120.524 120.400 -0.117 0.000 2.385 136 K HA 0.628 4.982 4.320 0.057 0.000 0.248 136 K C -0.057 176.316 176.600 -0.378 0.000 0.955 136 K CA -0.612 55.486 56.287 -0.315 0.000 0.816 136 K CB 1.915 34.097 32.500 -0.530 0.000 1.250 136 K HN -0.044 nan 8.250 nan 0.000 0.434 137 L N 2.672 123.635 121.223 -0.434 0.000 2.317 137 L HA 0.507 4.881 4.340 0.057 0.000 0.281 137 L C -1.057 175.554 176.870 -0.433 0.000 1.024 137 L CA -0.749 53.927 54.840 -0.273 0.000 0.810 137 L CB 0.678 42.663 42.059 -0.124 0.000 1.240 137 L HN 0.450 nan 8.230 nan 0.000 0.427 138 F N 1.814 121.840 119.950 0.127 0.000 2.427 138 F HA 0.372 4.935 4.527 0.061 0.000 0.348 138 F C 0.254 176.118 175.800 0.107 0.000 1.125 138 F CA -0.918 57.167 58.000 0.140 0.000 0.989 138 F CB 1.304 40.469 39.000 0.274 0.000 1.165 138 F HN 0.263 nan 8.300 nan 0.000 0.442 139 K N 3.852 124.361 120.400 0.182 0.000 2.412 139 K HA 0.163 4.517 4.320 0.057 0.000 0.284 139 K C -0.272 176.375 176.600 0.078 0.000 1.046 139 K CA -0.197 56.149 56.287 0.098 0.000 0.999 139 K CB 0.412 32.928 32.500 0.027 0.000 0.941 139 K HN 0.436 nan 8.250 nan 0.000 0.474 140 Q N 2.645 122.467 119.800 0.038 0.000 2.337 140 Q HA 0.379 4.753 4.340 0.057 0.000 0.266 140 Q C -0.877 174.995 176.000 -0.215 0.000 1.023 140 Q CA -0.384 55.391 55.803 -0.047 0.000 0.829 140 Q CB 2.361 31.130 28.738 0.051 0.000 1.306 140 Q HN 0.591 nan 8.270 nan 0.000 0.449 141 D N 0.074 120.358 120.400 -0.194 0.000 2.661 141 D HA 0.635 5.309 4.640 0.057 0.000 0.228 141 D C -0.125 176.039 176.300 -0.228 0.000 1.210 141 D CA -0.243 53.612 54.000 -0.241 0.000 0.826 141 D CB 2.522 43.207 40.800 -0.191 0.000 1.542 141 D HN 0.653 nan 8.370 nan 0.000 0.447 142 G N 0.172 108.797 108.800 -0.293 0.000 2.661 142 G HA2 -0.116 3.878 3.960 0.057 0.000 0.685 142 G HA3 -0.116 3.878 3.960 0.057 0.000 0.685 142 G C -0.876 173.875 174.900 -0.247 0.000 1.298 142 G CA -1.085 43.821 45.100 -0.323 0.000 0.855 142 G HN 0.247 nan 8.290 nan 0.000 0.560 143 F N 0.604 120.577 119.950 0.038 0.000 2.518 143 F HA 0.633 5.195 4.527 0.059 0.000 0.359 143 F C 0.995 176.815 175.800 0.034 0.000 1.118 143 F CA 0.445 58.461 58.000 0.028 0.000 1.287 143 F CB 1.422 40.462 39.000 0.066 0.000 1.132 143 F HN 0.596 nan 8.300 nan 0.000 0.587 144 K N 1.947 122.471 120.400 0.207 0.000 2.553 144 K HA 0.208 4.562 4.320 0.057 0.000 0.250 144 K C -1.695 174.978 176.600 0.121 0.000 0.953 144 K CA -0.668 55.675 56.287 0.092 0.000 0.800 144 K CB 1.156 33.573 32.500 -0.137 0.000 1.243 144 K HN 0.511 nan 8.250 nan 0.000 0.435 145 D N 4.746 125.262 120.400 0.193 0.000 2.348 145 D HA 0.195 4.869 4.640 0.057 0.000 0.253 145 D C 0.118 176.526 176.300 0.180 0.000 1.161 145 D CA 0.136 54.270 54.000 0.224 0.000 0.876 145 D CB 0.709 41.680 40.800 0.285 0.000 1.160 145 D HN 0.430 nan 8.370 nan 0.000 0.459 146 I N -1.069 119.605 120.570 0.173 0.000 3.170 146 I HA 0.609 4.813 4.170 0.057 0.000 0.312 146 I C -0.326 175.913 176.117 0.203 0.000 1.085 146 I CA -0.877 60.552 61.300 0.215 0.000 0.999 146 I CB 1.974 40.094 38.000 0.200 0.000 1.233 146 I HN 0.083 nan 8.210 nan 0.000 0.467 147 S N 0.918 116.766 115.700 0.247 0.000 2.570 147 S HA 0.625 5.129 4.470 0.057 0.000 0.286 147 S C 0.184 174.910 174.600 0.209 0.000 1.099 147 S CA -0.773 57.553 58.200 0.210 0.000 0.913 147 S CB 1.291 64.623 63.200 0.220 0.000 1.085 147 S HN 0.741 nan 8.310 nan 0.000 0.480 148 L N 2.212 123.452 121.223 0.029 0.000 2.567 148 L HA 0.291 4.665 4.340 0.057 0.000 0.225 148 L C -0.734 175.992 176.870 -0.240 0.000 1.119 148 L CA 0.300 55.054 54.840 -0.143 0.000 0.871 148 L CB -0.081 41.730 42.059 -0.414 0.000 1.036 148 L HN 0.603 nan 8.230 nan 0.000 0.459 149 Y N -0.494 119.868 120.300 0.104 0.000 2.429 149 Y HA 0.287 4.872 4.550 0.057 0.000 0.342 149 Y C 0.386 175.943 175.900 -0.572 0.000 1.004 149 Y CA -1.450 56.580 58.100 -0.116 0.000 1.075 149 Y CB 0.964 39.374 38.460 -0.083 0.000 1.214 149 Y HN -0.112 nan 8.280 nan 0.000 0.455 150 E N 5.306 125.017 120.200 -0.814 0.000 2.417 150 E HA 0.071 4.455 4.350 0.057 0.000 0.261 150 E C -2.206 174.121 176.600 -0.456 0.000 1.000 150 E CA -1.567 54.137 56.400 -1.160 0.000 0.919 150 E CB 0.437 29.693 29.700 -0.740 0.000 0.955 150 E HN 0.299 nan 8.360 nan 0.000 0.455 151 P HA 0.060 nan 4.420 nan 0.000 0.265 151 P C -0.361 176.882 177.300 -0.094 0.000 1.193 151 P CA -0.050 63.002 63.100 -0.081 0.000 0.765 151 P CB 1.248 33.028 31.700 0.133 0.000 0.823 152 G N 0.650 109.415 108.800 -0.059 0.000 3.222 152 G HA2 0.485 4.479 3.960 0.057 0.000 0.263 152 G HA3 0.485 4.479 3.960 0.057 0.000 0.263 152 G C 1.011 175.889 174.900 -0.036 0.000 1.312 152 G CA 0.023 45.087 45.100 -0.061 0.000 0.934 152 G HN 0.387 nan 8.290 nan 0.000 0.577 153 K N -1.024 119.358 120.400 -0.030 0.000 2.173 153 K HA 0.036 4.390 4.320 0.057 0.000 0.207 153 K C 1.808 178.400 176.600 -0.013 0.000 1.046 153 K CA 2.182 58.460 56.287 -0.015 0.000 0.929 153 K CB -0.674 31.817 32.500 -0.015 0.000 0.720 153 K HN 1.371 nan 8.250 nan 0.000 0.453 154 G N 0.267 109.055 108.800 -0.020 0.000 3.774 154 G HA2 0.284 4.279 3.960 0.057 0.000 0.287 154 G HA3 0.284 4.279 3.960 0.057 0.000 0.287 154 G C -0.662 174.229 174.900 -0.015 0.000 1.030 154 G CA -0.162 44.927 45.100 -0.017 0.000 0.824 154 G HN 0.408 nan 8.290 nan 0.000 0.518 155 D N 0.507 120.899 120.400 -0.012 0.000 2.326 155 D HA 0.507 5.181 4.640 0.057 0.000 0.248 155 D C 0.330 176.617 176.300 -0.021 0.000 1.001 155 D CA -0.230 53.770 54.000 0.001 0.000 0.961 155 D CB 1.274 42.091 40.800 0.028 0.000 1.183 155 D HN 0.223 nan 8.370 nan 0.000 0.502 156 E N 0.705 120.895 120.200 -0.016 0.000 2.328 156 E HA 0.124 4.508 4.350 0.057 0.000 0.265 156 E C -0.300 176.152 176.600 -0.248 0.000 1.057 156 E CA -0.074 56.280 56.400 -0.076 0.000 0.916 156 E CB -0.207 29.478 29.700 -0.026 0.000 0.993 156 E HN 0.238 nan 8.360 nan 0.000 0.446 157 K N 3.975 124.131 120.400 -0.407 0.000 2.562 157 K HA 0.260 4.614 4.320 0.057 0.000 0.206 157 K C -1.975 174.228 176.600 -0.661 0.000 1.033 157 K CA -1.434 54.268 56.287 -0.975 0.000 1.029 157 K CB 1.766 33.961 32.500 -0.507 0.000 1.393 157 K HN 0.341 nan 8.250 nan 0.000 0.539 158 P HA -0.126 nan 4.420 nan 0.000 0.221 158 P C 0.301 177.562 177.300 -0.066 0.000 1.150 158 P CA 0.935 63.915 63.100 -0.200 0.000 0.800 158 P CB 0.306 31.964 31.700 -0.071 0.000 0.787 159 T N -5.943 108.603 114.554 -0.012 0.000 2.865 159 T HA 0.479 4.863 4.350 0.057 0.000 0.294 159 T C -2.672 172.223 174.700 0.325 0.000 1.119 159 T CA -2.037 60.167 62.100 0.173 0.000 1.007 159 T CB 1.854 70.867 68.868 0.242 0.000 1.225 159 T HN -0.320 nan 8.240 nan 0.000 0.515 160 P HA 0.288 nan 4.420 nan 0.000 0.249 160 P C -0.275 177.180 177.300 0.258 0.000 1.229 160 P CA -0.113 63.086 63.100 0.165 0.000 0.788 160 P CB -0.054 31.614 31.700 -0.052 0.000 1.072 161 L N 0.516 121.897 121.223 0.264 0.000 2.316 161 L HA 0.498 4.872 4.340 0.057 0.000 0.280 161 L C -1.020 175.919 176.870 0.115 0.000 1.006 161 L CA -1.159 53.744 54.840 0.104 0.000 0.836 161 L CB 0.982 43.028 42.059 -0.022 0.000 1.221 161 L HN -0.245 nan 8.230 nan 0.000 0.418 162 L N 6.137 127.326 121.223 -0.057 0.000 2.282 162 L HA 0.605 4.979 4.340 0.057 0.000 0.288 162 L C -0.739 175.956 176.870 -0.291 0.000 1.033 162 L CA -0.247 54.361 54.840 -0.386 0.000 0.807 162 L CB 1.274 43.037 42.059 -0.493 0.000 1.209 162 L HN 0.539 nan 8.230 nan 0.000 0.423 163 M N 5.141 124.479 119.600 -0.437 0.000 2.188 163 M HA 0.269 4.783 4.480 0.057 0.000 0.357 163 M C -0.434 175.657 176.300 -0.349 0.000 1.204 163 M CA 0.060 55.084 55.300 -0.460 0.000 1.095 163 M CB 0.568 32.620 32.600 -0.914 0.000 1.604 163 M HN 0.615 nan 8.290 nan 0.000 0.464 164 H N 4.151 123.011 119.070 -0.351 0.000 2.725 164 H HA 0.477 5.067 4.556 0.057 0.000 0.283 164 H C -1.820 173.441 175.328 -0.111 0.000 1.110 164 H CA -0.688 55.113 56.048 -0.411 0.000 1.289 164 H CB 1.013 30.502 29.762 -0.455 0.000 1.400 164 H HN 0.564 nan 8.280 nan 0.000 0.493 165 L N 4.981 126.102 121.223 -0.170 0.000 2.313 165 L HA 0.321 4.695 4.340 0.057 0.000 0.283 165 L C -0.435 176.267 176.870 -0.280 0.000 1.013 165 L CA -0.558 54.216 54.840 -0.111 0.000 0.816 165 L CB 1.396 43.491 42.059 0.061 0.000 1.236 165 L HN 0.445 nan 8.230 nan 0.000 0.419 166 K N 5.643 125.746 120.400 -0.496 0.000 2.310 166 K HA 0.389 4.743 4.320 0.057 0.000 0.290 166 K C -1.143 175.177 176.600 -0.466 0.000 1.077 166 K CA -0.320 55.463 56.287 -0.840 0.000 0.922 166 K CB 0.237 32.153 32.500 -0.974 0.000 1.057 166 K HN 0.700 nan 8.250 nan 0.000 0.479 167 L N 7.549 128.549 121.223 -0.371 0.000 2.305 167 L HA 0.378 4.753 4.340 0.057 0.000 0.281 167 L C -1.799 174.924 176.870 -0.245 0.000 1.085 167 L CA -2.220 52.459 54.840 -0.269 0.000 0.813 167 L CB 0.967 42.936 42.059 -0.151 0.000 1.157 167 L HN 0.592 nan 8.230 nan 0.000 0.436 168 P HA 0.051 nan 4.420 nan 0.000 0.274 168 P C -0.636 176.595 177.300 -0.115 0.000 1.246 168 P CA -0.705 62.295 63.100 -0.166 0.000 0.795 168 P CB 0.608 32.217 31.700 -0.150 0.000 1.006 169 R N 1.811 122.256 120.500 -0.092 0.000 2.566 169 R HA -0.158 4.217 4.340 0.057 0.000 0.273 169 R C 0.284 176.555 176.300 -0.049 0.000 0.981 169 R CA 0.847 56.910 56.100 -0.062 0.000 1.091 169 R CB -0.765 29.506 30.300 -0.050 0.000 0.924 169 R HN 0.494 nan 8.270 nan 0.000 0.411 170 N N 0.362 119.041 118.700 -0.035 0.000 2.984 170 N HA -0.148 4.627 4.740 0.057 0.000 0.227 170 N C -1.266 174.234 175.510 -0.016 0.000 0.903 170 N CA 1.697 54.733 53.050 -0.023 0.000 0.995 170 N CB -1.059 37.416 38.487 -0.021 0.000 1.065 170 N HN 0.705 nan 8.380 nan 0.000 0.585 171 T N 0.581 115.123 114.554 -0.020 0.000 2.888 171 T HA 0.426 4.810 4.350 0.057 0.000 0.301 171 T C 1.151 175.857 174.700 0.009 0.000 1.001 171 T CA 0.310 62.412 62.100 0.002 0.000 1.147 171 T CB 0.831 69.698 68.868 -0.002 0.000 0.931 171 T HN 0.378 nan 8.240 nan 0.000 0.541 172 G N 2.756 111.567 108.800 0.019 0.000 2.432 172 G HA2 0.442 4.436 3.960 0.057 0.000 0.239 172 G HA3 0.442 4.436 3.960 0.057 0.000 0.239 172 G C -0.538 174.377 174.900 0.025 0.000 1.291 172 G CA -0.354 44.755 45.100 0.015 0.000 0.863 172 G HN 0.715 nan 8.290 nan 0.000 0.560 173 M N 2.409 122.019 119.600 0.018 0.000 2.234 173 M HA 0.367 4.882 4.480 0.057 0.000 0.267 173 M C -1.804 174.512 176.300 0.028 0.000 1.022 173 M CA -0.794 54.524 55.300 0.029 0.000 0.993 173 M CB 1.835 34.451 32.600 0.027 0.000 1.836 173 M HN 0.414 nan 8.290 nan 0.000 0.479 174 L N 8.559 129.806 121.223 0.039 0.000 2.337 174 L HA 0.665 5.039 4.340 0.057 0.000 0.269 174 L C -2.401 174.558 176.870 0.150 0.000 1.018 174 L CA -1.338 53.532 54.840 0.051 0.000 0.876 174 L CB 1.203 43.248 42.059 -0.024 0.000 1.236 174 L HN 0.348 nan 8.230 nan 0.000 0.436 175 P HA 0.239 nan 4.420 nan 0.000 0.276 175 P C -1.749 175.659 177.300 0.181 0.000 1.230 175 P CA 0.136 63.301 63.100 0.108 0.000 0.776 175 P CB 0.610 32.341 31.700 0.052 0.000 0.888 176 Y N -1.385 118.924 120.300 0.016 0.000 2.581 176 Y HA 0.613 5.197 4.550 0.057 0.000 0.337 176 Y C -0.614 175.307 175.900 0.034 0.000 1.108 176 Y CA -1.223 56.886 58.100 0.015 0.000 1.033 176 Y CB 0.657 39.117 38.460 -0.000 0.000 1.318 176 Y HN 0.374 nan 8.280 nan 0.000 0.459 177 T N 0.842 115.458 114.554 0.103 0.000 2.845 177 T HA 0.523 4.907 4.350 0.057 0.000 0.288 177 T C -0.694 174.070 174.700 0.107 0.000 0.980 177 T CA -0.393 61.724 62.100 0.027 0.000 1.071 177 T CB 1.371 70.265 68.868 0.043 0.000 0.941 177 T HN 0.790 nan 8.240 nan 0.000 0.487 182 V N -0.903 118.968 119.914 -0.072 0.000 2.713 182 V HA 0.895 5.049 4.120 0.057 0.000 0.307 182 V C 0.250 176.222 176.094 -0.203 0.000 1.052 182 V CA -0.525 61.693 62.300 -0.137 0.000 0.967 182 V CB 1.200 32.983 31.823 -0.067 0.000 1.019 182 V HN 0.873 nan 8.190 nan 0.000 0.459 183 S N 0.547 115.987 115.700 -0.433 0.000 2.638 183 S HA 0.748 5.253 4.470 0.057 0.000 0.274 183 S C -0.878 173.516 174.600 -0.344 0.000 1.157 183 S CA -0.409 57.559 58.200 -0.387 0.000 0.826 183 S CB 2.362 65.302 63.200 -0.434 0.000 1.139 183 S HN 0.840 nan 8.310 nan 0.000 0.474 184 T N 2.420 116.954 114.554 -0.033 0.000 2.848 184 T HA 0.555 4.940 4.350 0.057 0.000 0.285 184 T C -1.357 173.471 174.700 0.215 0.000 0.995 184 T CA -0.343 61.823 62.100 0.111 0.000 0.970 184 T CB 1.258 70.174 68.868 0.080 0.000 0.976 184 T HN 0.423 nan 8.240 nan 0.000 0.441 185 L N 5.218 126.582 121.223 0.234 0.000 2.295 185 L HA 0.756 5.130 4.340 0.057 0.000 0.285 185 L C -0.574 176.329 176.870 0.056 0.000 1.035 185 L CA -0.615 54.284 54.840 0.098 0.000 0.806 185 L CB 0.636 42.599 42.059 -0.160 0.000 1.214 185 L HN 0.705 nan 8.230 nan 0.000 0.426 186 I N 0.017 120.635 120.570 0.079 0.000 2.957 186 I HA 0.626 4.830 4.170 0.057 0.000 0.310 186 I C -0.827 175.378 176.117 0.146 0.000 1.063 186 I CA -0.775 60.578 61.300 0.089 0.000 1.033 186 I CB 2.066 40.117 38.000 0.084 0.000 1.230 186 I HN 0.598 nan 8.210 nan 0.000 0.447 187 E N 2.810 123.080 120.200 0.117 0.000 2.155 187 E HA 0.293 4.677 4.350 0.057 0.000 0.264 187 E C -1.217 175.319 176.600 -0.106 0.000 0.886 187 E CA -0.640 55.785 56.400 0.042 0.000 0.752 187 E CB 1.441 31.164 29.700 0.039 0.000 1.133 187 E HN 0.605 nan 8.360 nan 0.000 0.414 188 Q N 1.518 121.170 119.800 -0.246 0.000 2.293 188 Q HA 0.476 4.850 4.340 0.057 0.000 0.251 188 Q C 0.055 175.676 176.000 -0.632 0.000 0.930 188 Q CA -0.344 55.093 55.803 -0.609 0.000 0.893 188 Q CB 1.570 30.001 28.738 -0.511 0.000 1.215 188 Q HN 0.675 nan 8.270 nan 0.000 0.425 189 G N 2.726 110.960 108.800 -0.943 0.000 4.377 189 G HA2 0.381 4.376 3.960 0.057 0.000 0.251 189 G HA3 0.381 4.376 3.960 0.057 0.000 0.251 189 G C -1.435 173.276 174.900 -0.316 0.000 2.912 189 G CA -0.374 44.447 45.100 -0.466 0.000 0.606 189 G HN 0.525 nan 8.290 nan 0.000 0.282 190 Y N -2.268 118.005 120.300 -0.045 0.000 2.774 190 Y HA 0.766 5.349 4.550 0.056 0.000 0.346 190 Y C -0.364 175.534 175.900 -0.003 0.000 1.222 190 Y CA -1.937 56.140 58.100 -0.038 0.000 1.088 190 Y CB 0.156 38.595 38.460 -0.035 0.000 1.354 190 Y HN 0.098 nan 8.280 nan 0.000 0.455 191 S N 2.137 117.990 115.700 0.255 0.000 2.585 191 S HA 0.774 5.278 4.470 0.057 0.000 0.277 191 S C -0.261 174.485 174.600 0.244 0.000 1.241 191 S CA -0.642 57.678 58.200 0.199 0.000 1.041 191 S CB 0.555 63.804 63.200 0.081 0.000 0.987 191 S HN 0.751 nan 8.310 nan 0.000 0.512 192 I N 0.130 120.872 120.570 0.288 0.000 2.603 192 I HA 0.760 4.964 4.170 0.057 0.000 0.300 192 I C -0.681 175.573 176.117 0.228 0.000 1.017 192 I CA -1.114 60.332 61.300 0.244 0.000 1.098 192 I CB 1.770 39.966 38.000 0.326 0.000 1.279 192 I HN 0.562 nan 8.210 nan 0.000 0.437 193 K N 5.485 125.960 120.400 0.124 0.000 2.259 193 K HA 0.664 5.018 4.320 0.057 0.000 0.252 193 K C -1.482 175.155 176.600 0.062 0.000 0.936 193 K CA -0.674 55.675 56.287 0.102 0.000 0.810 193 K CB 2.234 34.753 32.500 0.032 0.000 1.143 193 K HN 0.753 nan 8.250 nan 0.000 0.427 194 I N 3.975 124.570 120.570 0.043 0.000 2.291 194 I HA 0.059 4.263 4.170 0.057 0.000 0.290 194 I C 0.128 176.226 176.117 -0.032 0.000 1.050 194 I CA -0.534 60.741 61.300 -0.042 0.000 1.245 194 I CB 1.147 39.054 38.000 -0.155 0.000 1.405 194 I HN 0.763 nan 8.210 nan 0.000 0.478 195 D N 4.943 125.331 120.400 -0.019 0.000 2.194 195 D HA -0.039 4.636 4.640 0.057 0.000 0.204 195 D C 0.727 177.023 176.300 -0.007 0.000 0.964 195 D CA 1.220 55.215 54.000 -0.009 0.000 0.846 195 D CB 0.408 41.211 40.800 0.004 0.000 0.962 195 D HN 0.438 nan 8.370 nan 0.000 0.490 196 K N 0.447 120.843 120.400 -0.008 0.000 2.557 196 K HA 0.368 4.722 4.320 0.057 0.000 0.257 196 K C -1.656 174.951 176.600 0.011 0.000 0.933 196 K CA -0.620 55.673 56.287 0.010 0.000 0.820 196 K CB 1.676 34.193 32.500 0.028 0.000 1.330 196 K HN -0.052 nan 8.250 nan 0.000 0.432 197 I N 0.435 121.025 120.570 0.034 0.000 2.530 197 I HA 0.727 4.931 4.170 0.057 0.000 0.297 197 I C -1.105 175.181 176.117 0.281 0.000 1.011 197 I CA -1.067 60.278 61.300 0.075 0.000 1.107 197 I CB 2.073 40.033 38.000 -0.068 0.000 1.285 197 I HN 0.200 nan 8.210 nan 0.000 0.436 198 V N 4.563 124.640 119.914 0.272 0.000 2.789 198 V HA 0.470 4.624 4.120 0.057 0.000 0.311 198 V C -0.184 176.046 176.094 0.226 0.000 1.073 198 V CA -0.720 61.723 62.300 0.238 0.000 0.921 198 V CB 2.276 34.150 31.823 0.085 0.000 1.009 198 V HN 0.755 nan 8.190 nan 0.000 0.426 199 R N 3.888 124.384 120.500 -0.007 0.000 2.248 199 R HA 0.592 4.967 4.340 0.057 0.000 0.328 199 R C -0.401 175.894 176.300 -0.009 0.000 1.067 199 R CA -0.119 55.926 56.100 -0.092 0.000 0.924 199 R CB 0.410 30.431 30.300 -0.466 0.000 1.013 199 R HN 0.753 nan 8.270 nan 0.000 0.454 200 I N 0.216 120.850 120.570 0.107 0.000 3.023 200 I HA 0.610 4.815 4.170 0.057 0.000 0.312 200 I C -0.906 175.373 176.117 0.270 0.000 1.056 200 I CA -1.245 60.141 61.300 0.144 0.000 1.033 200 I CB 2.088 40.145 38.000 0.095 0.000 1.233 200 I HN 0.125 nan 8.210 nan 0.000 0.462 201 V N 3.770 123.805 119.914 0.202 0.000 2.487 201 V HA 0.511 4.665 4.120 0.057 0.000 0.298 201 V C -0.293 175.896 176.094 0.159 0.000 1.028 201 V CA -0.321 62.099 62.300 0.199 0.000 0.860 201 V CB 1.542 33.416 31.823 0.085 0.000 0.991 201 V HN 0.509 nan 8.190 nan 0.000 0.427 202 I N 3.807 124.523 120.570 0.243 0.000 2.439 202 I HA 0.443 4.647 4.170 0.057 0.000 0.283 202 I C -0.079 176.138 176.117 0.168 0.000 1.023 202 I CA -0.379 60.994 61.300 0.123 0.000 1.100 202 I CB 1.606 39.567 38.000 -0.065 0.000 1.238 202 I HN 0.636 nan 8.210 nan 0.000 0.445 203 D N 5.457 125.903 120.400 0.077 0.000 2.716 203 D HA -0.168 4.506 4.640 0.057 0.000 0.239 203 D C 1.076 177.405 176.300 0.048 0.000 1.125 203 D CA 1.549 55.583 54.000 0.056 0.000 0.681 203 D CB -0.703 40.132 40.800 0.059 0.000 1.070 203 D HN 1.146 nan 8.370 nan 0.000 0.432 204 G N -0.024 108.790 108.800 0.023 0.000 2.168 204 G HA2 -0.351 3.643 3.960 0.057 0.000 0.257 204 G HA3 -0.351 3.643 3.960 0.057 0.000 0.257 204 G C 0.324 175.191 174.900 -0.055 0.000 0.997 204 G CA 0.935 46.020 45.100 -0.024 0.000 0.708 204 G HN 0.592 nan 8.290 nan 0.000 0.520 205 K N -0.366 120.034 120.400 0.001 0.000 2.378 205 K HA 0.475 4.829 4.320 0.057 0.000 0.252 205 K C -0.137 176.434 176.600 -0.049 0.000 0.931 205 K CA -0.872 55.370 56.287 -0.075 0.000 0.794 205 K CB 1.338 33.792 32.500 -0.078 0.000 1.181 205 K HN 0.412 nan 8.250 nan 0.000 0.425 206 H N 1.184 120.179 119.070 -0.125 0.000 2.732 206 H HA 0.131 4.721 4.556 0.058 0.000 0.351 206 H C -0.863 174.288 175.328 -0.296 0.000 1.090 206 H CA 0.302 56.295 56.048 -0.091 0.000 1.431 206 H CB 0.519 30.235 29.762 -0.077 0.000 1.447 206 H HN 0.392 nan 8.280 nan 0.000 0.582 207 Y N 1.035 121.443 120.300 0.180 0.000 2.581 207 Y HA 0.336 4.920 4.550 0.057 0.000 0.345 207 Y C -0.303 175.630 175.900 0.055 0.000 1.036 207 Y CA -0.983 57.182 58.100 0.108 0.000 1.042 207 Y CB 1.419 39.960 38.460 0.135 0.000 1.289 207 Y HN 0.386 nan 8.280 nan 0.000 0.471 208 I N 2.471 123.130 120.570 0.149 0.000 2.312 208 I HA 0.261 4.465 4.170 0.057 0.000 0.290 208 I C -0.379 175.765 176.117 0.046 0.000 1.008 208 I CA -0.633 60.707 61.300 0.065 0.000 1.226 208 I CB 1.139 39.039 38.000 -0.167 0.000 1.371 208 I HN 0.395 nan 8.210 nan 0.000 0.468 209 K N 6.110 126.550 120.400 0.066 0.000 2.227 209 K HA 0.643 4.997 4.320 0.057 0.000 0.280 209 K C -0.641 175.957 176.600 -0.003 0.000 1.041 209 K CA -0.434 55.857 56.287 0.007 0.000 0.905 209 K CB 1.169 33.671 32.500 0.005 0.000 1.068 209 K HN 0.709 nan 8.250 nan 0.000 0.470 210 A N 4.493 127.281 122.820 -0.054 0.000 2.256 210 A HA 0.253 4.607 4.320 0.057 0.000 0.317 210 A C -0.963 176.592 177.584 -0.049 0.000 1.318 210 A CA -0.697 51.300 52.037 -0.067 0.000 0.894 210 A CB 0.715 19.627 19.000 -0.145 0.000 1.165 210 A HN 0.816 nan 8.150 nan 0.000 0.525 211 E N 1.425 121.621 120.200 -0.006 0.000 2.217 211 E HA 0.497 4.881 4.350 0.057 0.000 0.279 211 E C 0.146 176.743 176.600 -0.005 0.000 1.068 211 E CA 0.602 57.019 56.400 0.028 0.000 0.882 211 E CB 0.886 30.617 29.700 0.051 0.000 1.039 211 E HN 0.780 nan 8.360 nan 0.000 0.418 212 A N 2.831 125.644 122.820 -0.011 0.000 2.423 212 A HA 0.798 5.152 4.320 0.057 0.000 0.304 212 A C -0.546 177.012 177.584 -0.043 0.000 1.104 212 A CA -0.645 51.379 52.037 -0.020 0.000 0.757 212 A CB 1.862 20.856 19.000 -0.009 0.000 1.313 212 A HN 0.497 nan 8.150 nan 0.000 0.423 213 S N -0.756 114.916 115.700 -0.046 0.000 2.599 213 S HA 0.617 5.121 4.470 0.057 0.000 0.294 213 S C -0.784 173.749 174.600 -0.111 0.000 1.094 213 S CA -0.445 57.694 58.200 -0.102 0.000 0.931 213 S CB 1.782 64.935 63.200 -0.079 0.000 1.093 213 S HN 0.659 nan 8.310 nan 0.000 0.488 214 V N 2.627 122.419 119.914 -0.203 0.000 2.432 214 V HA 0.387 4.541 4.120 0.057 0.000 0.275 214 V C -0.479 175.526 176.094 -0.148 0.000 1.043 214 V CA -0.426 61.717 62.300 -0.262 0.000 0.925 214 V CB 1.373 32.882 31.823 -0.524 0.000 0.985 214 V HN 0.646 nan 8.190 nan 0.000 0.466 215 V N 4.721 124.591 119.914 -0.074 0.000 2.347 215 V HA 0.360 4.514 4.120 0.057 0.000 0.280 215 V C 0.428 176.505 176.094 -0.027 0.000 1.021 215 V CA -0.178 62.094 62.300 -0.045 0.000 0.847 215 V CB 1.573 33.383 31.823 -0.021 0.000 0.990 215 V HN 0.891 nan 8.190 nan 0.000 0.444 216 S N 2.895 118.569 115.700 -0.044 0.000 2.617 216 S HA 0.683 5.187 4.470 0.057 0.000 0.269 216 S C 0.035 174.605 174.600 -0.049 0.000 1.292 216 S CA -0.277 57.903 58.200 -0.033 0.000 1.010 216 S CB 1.410 64.581 63.200 -0.048 0.000 0.944 216 S HN 0.829 nan 8.310 nan 0.000 0.536 217 S N 0.893 116.549 115.700 -0.075 0.000 2.542 217 S HA 0.442 4.946 4.470 0.057 0.000 0.276 217 S C -1.808 172.665 174.600 -0.212 0.000 1.148 217 S CA -0.674 57.453 58.200 -0.122 0.000 0.886 217 S CB 0.629 63.769 63.200 -0.100 0.000 1.109 217 S HN 0.440 nan 8.310 nan 0.000 0.458 218 L N 3.807 124.843 121.223 -0.313 0.000 2.361 218 L HA 0.541 4.916 4.340 0.057 0.000 0.278 218 L C -0.465 176.048 176.870 -0.595 0.000 1.113 218 L CA 0.622 55.126 54.840 -0.560 0.000 0.849 218 L CB 0.746 42.369 42.059 -0.727 0.000 1.155 218 L HN 0.622 nan 8.230 nan 0.000 0.452 219 D N 3.359 123.380 120.400 -0.632 0.000 2.402 219 D HA 0.177 4.851 4.640 0.057 0.000 0.252 219 D C 0.272 176.305 176.300 -0.445 0.000 1.294 219 D CA -0.307 53.454 54.000 -0.399 0.000 0.948 219 D CB 0.549 41.231 40.800 -0.197 0.000 1.202 219 D HN 0.277 nan 8.370 nan 0.000 0.561 220 F N 2.724 122.615 119.950 -0.098 0.000 2.710 220 F HA 0.156 4.716 4.527 0.056 0.000 0.298 220 F C 1.936 177.639 175.800 -0.161 0.000 1.137 220 F CA -0.036 57.890 58.000 -0.125 0.000 1.444 220 F CB -0.128 38.794 39.000 -0.130 0.000 1.111 220 F HN 0.238 nan 8.300 nan 0.000 0.580 221 K N 0.258 120.630 120.400 -0.047 0.000 1.770 221 K HA -0.337 4.018 4.320 0.057 0.000 0.116 221 K C 1.031 177.436 176.600 -0.325 0.000 1.151 221 K CA 1.991 58.089 56.287 -0.315 0.000 0.383 221 K CB -1.382 30.922 32.500 -0.327 0.000 0.607 221 K HN 0.383 nan 8.250 nan 0.000 0.907 222 D N 1.297 121.512 120.400 -0.308 0.000 2.349 222 D HA -0.070 4.604 4.640 0.057 0.000 0.224 222 D C 0.318 176.522 176.300 -0.160 0.000 1.029 222 D CA 0.587 54.438 54.000 -0.249 0.000 0.879 222 D CB -0.213 40.444 40.800 -0.238 0.000 0.906 222 D HN 0.281 nan 8.370 nan 0.000 0.528 223 D N 1.607 121.948 120.400 -0.099 0.000 2.619 223 D HA -0.003 4.671 4.640 0.057 0.000 0.224 223 D C 1.837 178.055 176.300 -0.136 0.000 1.133 223 D CA -0.262 53.703 54.000 -0.059 0.000 1.017 223 D CB 0.659 41.479 40.800 0.034 0.000 1.077 223 D HN 0.028 nan 8.370 nan 0.000 0.503 224 V N 0.387 120.130 119.914 -0.284 0.000 2.515 224 V HA -0.142 4.012 4.120 0.057 0.000 0.250 224 V C 2.221 178.033 176.094 -0.471 0.000 1.058 224 V CA 1.589 63.537 62.300 -0.586 0.000 1.064 224 V CB -0.613 30.541 31.823 -1.115 0.000 0.675 224 V HN 0.314 nan 8.190 nan 0.000 0.461 225 S N 1.095 116.657 115.700 -0.230 0.000 2.348 225 S HA -0.204 4.300 4.470 0.057 0.000 0.221 225 S C 2.284 176.830 174.600 -0.090 0.000 1.033 225 S CA 2.581 60.735 58.200 -0.077 0.000 1.010 225 S CB -0.559 62.630 63.200 -0.017 0.000 0.891 225 S HN 0.883 nan 8.310 nan 0.000 0.442 226 K N 0.555 120.894 120.400 -0.102 0.000 2.097 226 K HA 0.086 4.441 4.320 0.057 0.000 0.206 226 K C 2.291 178.647 176.600 -0.407 0.000 1.049 226 K CA 1.728 57.962 56.287 -0.089 0.000 0.933 226 K CB -1.912 30.640 32.500 0.087 0.000 0.717 226 K HN 0.588 nan 8.250 nan 0.000 0.442 227 G N 0.910 109.220 108.800 -0.816 0.000 2.422 227 G HA2 -0.279 3.715 3.960 0.057 0.000 0.218 227 G HA3 -0.279 3.715 3.960 0.057 0.000 0.218 227 G C 1.608 176.167 174.900 -0.568 0.000 1.146 227 G CA 1.205 45.439 45.100 -1.442 0.000 0.769 227 G HN 0.620 nan 8.290 nan 0.000 0.547 228 D N 0.429 120.700 120.400 -0.215 0.000 2.097 228 D HA -0.080 4.595 4.640 0.057 0.000 0.195 228 D C 2.735 178.991 176.300 -0.073 0.000 0.989 228 D CA 1.408 55.425 54.000 0.028 0.000 0.827 228 D CB -0.128 40.835 40.800 0.273 0.000 0.966 228 D HN 0.224 nan 8.370 nan 0.000 0.456 229 S N -0.653 115.013 115.700 -0.056 0.000 2.370 229 S HA -0.162 4.342 4.470 0.057 0.000 0.226 229 S C 1.551 176.131 174.600 -0.035 0.000 1.033 229 S CA 1.198 59.386 58.200 -0.021 0.000 1.011 229 S CB -0.634 62.574 63.200 0.014 0.000 0.852 229 S HN 0.545 nan 8.310 nan 0.000 0.457 230 W N 2.387 123.552 121.300 -0.225 0.000 2.354 230 W HA -0.089 4.605 4.660 0.056 0.000 0.315 230 W C 2.335 178.716 176.519 -0.229 0.000 1.206 230 W CA 1.505 58.753 57.345 -0.161 0.000 1.290 230 W CB -1.081 28.335 29.460 -0.074 0.000 1.152 230 W HN 0.258 nan 8.180 nan 0.000 0.489 231 G N 0.563 109.129 108.800 -0.389 0.000 2.476 231 G HA2 -0.331 3.663 3.960 0.057 0.000 0.218 231 G HA3 -0.331 3.663 3.960 0.057 0.000 0.218 231 G C 1.496 176.123 174.900 -0.455 0.000 1.164 231 G CA 1.421 45.934 45.100 -0.978 0.000 0.768 231 G HN 0.324 nan 8.290 nan 0.000 0.560 232 K N 0.536 120.800 120.400 -0.226 0.000 2.097 232 K HA 0.101 4.455 4.320 0.057 0.000 0.205 232 K C 2.955 179.501 176.600 -0.090 0.000 1.050 232 K CA 0.866 57.145 56.287 -0.013 0.000 0.938 232 K CB -0.226 32.303 32.500 0.049 0.000 0.718 232 K HN 0.268 nan 8.250 nan 0.000 0.442 233 A N 1.868 124.581 122.820 -0.179 0.000 1.940 233 A HA -0.184 4.170 4.320 0.057 0.000 0.219 233 A C 1.711 179.117 177.584 -0.298 0.000 1.176 233 A CA 1.651 53.568 52.037 -0.200 0.000 0.631 233 A CB -0.332 18.550 19.000 -0.197 0.000 0.814 233 A HN 0.275 nan 8.150 nan 0.000 0.446 234 N N -2.596 115.809 118.700 -0.491 0.000 2.325 234 N HA 0.078 4.852 4.740 0.057 0.000 0.182 234 N C -0.176 174.843 175.510 -0.819 0.000 1.088 234 N CA 0.609 53.250 53.050 -0.682 0.000 0.879 234 N CB 0.337 38.203 38.487 -1.035 0.000 0.983 234 N HN 0.612 nan 8.380 nan 0.000 0.471 235 Y N -0.563 119.619 120.300 -0.196 0.000 2.717 235 Y HA 0.297 4.881 4.550 0.058 0.000 0.250 235 Y C 1.265 177.213 175.900 0.079 0.000 1.149 235 Y CA -0.556 57.516 58.100 -0.047 0.000 1.211 235 Y CB 0.140 38.537 38.460 -0.105 0.000 1.289 235 Y HN -0.149 nan 8.280 nan 0.000 0.552 236 N N 1.074 119.834 118.700 0.099 0.000 2.223 236 N HA -0.127 4.647 4.740 0.057 0.000 0.185 236 N C 0.593 176.171 175.510 0.114 0.000 1.016 236 N CA 1.902 55.014 53.050 0.102 0.000 0.863 236 N CB -0.011 38.497 38.487 0.037 0.000 0.983 236 N HN 0.527 nan 8.380 nan 0.000 0.429 237 D N -2.593 117.869 120.400 0.104 0.000 2.538 237 D HA -0.006 4.668 4.640 0.057 0.000 0.231 237 D C 1.290 177.673 176.300 0.138 0.000 1.229 237 D CA -0.541 53.511 54.000 0.087 0.000 0.828 237 D CB -1.067 39.751 40.800 0.030 0.000 1.035 237 D HN 0.152 nan 8.370 nan 0.000 0.495 238 W N 1.701 123.018 121.300 0.029 0.000 2.363 238 W HA -0.102 4.592 4.660 0.057 0.000 0.296 238 W C 1.764 178.305 176.519 0.036 0.000 1.212 238 W CA 1.622 59.005 57.345 0.063 0.000 1.260 238 W CB -0.223 29.355 29.460 0.197 0.000 1.131 238 W HN -0.048 nan 8.180 nan 0.000 0.530 239 S N 0.708 116.392 115.700 -0.028 0.000 2.374 239 S HA -0.243 4.261 4.470 0.057 0.000 0.227 239 S C 1.489 175.977 174.600 -0.187 0.000 1.037 239 S CA 1.636 59.715 58.200 -0.201 0.000 1.024 239 S CB -0.591 62.576 63.200 -0.056 0.000 0.861 239 S HN 0.376 nan 8.310 nan 0.000 0.456 240 N N 0.811 119.455 118.700 -0.092 0.000 2.515 240 N HA 0.042 4.817 4.740 0.057 0.000 0.185 240 N C 0.990 176.448 175.510 -0.088 0.000 1.109 240 N CA 0.517 53.522 53.050 -0.074 0.000 0.903 240 N CB 0.052 38.520 38.487 -0.032 0.000 0.969 240 N HN 0.463 nan 8.380 nan 0.000 0.450 241 K N 0.305 120.633 120.400 -0.121 0.000 2.404 241 K HA 0.209 4.563 4.320 0.057 0.000 0.194 241 K C 0.247 176.747 176.600 -0.168 0.000 1.023 241 K CA 0.119 56.341 56.287 -0.108 0.000 1.094 241 K CB 0.610 33.079 32.500 -0.052 0.000 0.841 241 K HN 0.068 nan 8.250 nan 0.000 0.523 242 L N 1.930 123.004 121.223 -0.248 0.000 2.307 242 L HA 0.176 4.550 4.340 0.057 0.000 0.282 242 L C 0.897 177.668 176.870 -0.164 0.000 1.051 242 L CA -0.771 53.912 54.840 -0.263 0.000 0.804 242 L CB 1.257 43.065 42.059 -0.419 0.000 1.197 242 L HN 0.095 nan 8.230 nan 0.000 0.431 243 T N -0.727 113.753 114.554 -0.124 0.000 2.734 243 T HA 0.110 4.494 4.350 0.057 0.000 0.314 243 T C -1.835 172.810 174.700 -0.092 0.000 1.057 243 T CA -1.100 60.948 62.100 -0.087 0.000 1.047 243 T CB 0.726 69.557 68.868 -0.061 0.000 0.991 243 T HN 0.378 nan 8.240 nan 0.000 0.540 244 P HA -0.030 nan 4.420 nan 0.000 0.217 244 P C 1.402 178.665 177.300 -0.062 0.000 1.150 244 P CA 0.761 63.823 63.100 -0.063 0.000 0.832 244 P CB -0.003 31.669 31.700 -0.045 0.000 0.787 245 N N -0.276 118.393 118.700 -0.053 0.000 2.142 245 N HA -0.126 4.648 4.740 0.057 0.000 0.186 245 N C 1.647 177.122 175.510 -0.058 0.000 1.023 245 N CA 1.165 54.188 53.050 -0.045 0.000 0.852 245 N CB -0.616 37.853 38.487 -0.031 0.000 0.998 245 N HN 0.294 nan 8.380 nan 0.000 0.424 246 E N 0.496 120.650 120.200 -0.076 0.000 2.058 246 E HA -0.173 4.211 4.350 0.057 0.000 0.194 246 E C 1.883 178.394 176.600 -0.149 0.000 0.997 246 E CA 0.757 57.094 56.400 -0.106 0.000 0.801 246 E CB -0.153 29.469 29.700 -0.130 0.000 0.746 246 E HN 0.112 nan 8.360 nan 0.000 0.450 247 L N 0.830 121.954 121.223 -0.165 0.000 2.017 247 L HA -0.133 4.241 4.340 0.057 0.000 0.208 247 L C 2.182 178.987 176.870 -0.108 0.000 1.073 247 L CA 2.064 56.798 54.840 -0.177 0.000 0.745 247 L CB -0.661 41.303 42.059 -0.160 0.000 0.894 247 L HN 0.067 nan 8.230 nan 0.000 0.432 248 A N -0.848 121.928 122.820 -0.074 0.000 1.902 248 A HA -0.219 4.135 4.320 0.057 0.000 0.217 248 A C 1.980 179.546 177.584 -0.029 0.000 1.181 248 A CA 1.973 53.984 52.037 -0.043 0.000 0.623 248 A CB -0.793 18.187 19.000 -0.034 0.000 0.818 248 A HN 0.543 nan 8.150 nan 0.000 0.443 249 D N -0.478 119.900 120.400 -0.037 0.000 2.123 249 D HA -0.057 4.617 4.640 0.057 0.000 0.200 249 D C 2.081 178.375 176.300 -0.010 0.000 0.976 249 D CA 1.216 55.206 54.000 -0.017 0.000 0.831 249 D CB -0.454 40.333 40.800 -0.022 0.000 0.974 249 D HN 0.201 nan 8.370 nan 0.000 0.469 250 V N 1.635 121.514 119.914 -0.058 0.000 2.295 250 V HA -0.236 3.918 4.120 0.057 0.000 0.246 250 V C 2.101 178.207 176.094 0.019 0.000 1.049 250 V CA 1.460 63.729 62.300 -0.051 0.000 1.024 250 V CB -0.463 31.300 31.823 -0.100 0.000 0.648 250 V HN 0.136 nan 8.190 nan 0.000 0.447 251 N N 0.361 119.055 118.700 -0.009 0.000 2.069 251 N HA -0.173 4.602 4.740 0.057 0.000 0.191 251 N C 1.581 177.120 175.510 0.048 0.000 1.031 251 N CA 1.731 54.788 53.050 0.011 0.000 0.852 251 N CB -0.570 37.914 38.487 -0.006 0.000 1.018 251 N HN 0.455 nan 8.380 nan 0.000 0.423 252 D N -0.310 120.119 120.400 0.048 0.000 2.116 252 D HA -0.185 4.490 4.640 0.057 0.000 0.193 252 D C 1.851 178.213 176.300 0.103 0.000 0.998 252 D CA 0.845 54.880 54.000 0.058 0.000 0.836 252 D CB -0.521 40.303 40.800 0.041 0.000 0.951 252 D HN 0.375 nan 8.370 nan 0.000 0.449 253 Y N 0.803 121.103 120.300 -0.000 0.000 2.128 253 Y HA -0.202 4.381 4.550 0.055 0.000 0.284 253 Y C 2.374 178.353 175.900 0.131 0.000 1.154 253 Y CA 1.662 59.786 58.100 0.040 0.000 1.149 253 Y CB -0.174 38.247 38.460 -0.066 0.000 0.976 253 Y HN -0.104 nan 8.280 nan 0.000 0.505 254 M N -0.492 119.236 119.600 0.213 0.000 2.394 254 M HA -0.116 4.398 4.480 0.057 0.000 0.264 254 M C 1.763 178.178 176.300 0.193 0.000 1.073 254 M CA 1.364 56.734 55.300 0.117 0.000 1.111 254 M CB -0.138 32.373 32.600 -0.147 0.000 1.401 254 M HN 0.102 nan 8.290 nan 0.000 0.448 255 R N 0.121 120.703 120.500 0.138 0.000 2.313 255 R HA 0.064 4.438 4.340 0.057 0.000 0.199 255 R C 1.077 177.433 176.300 0.093 0.000 0.958 255 R CA 0.640 56.810 56.100 0.117 0.000 1.047 255 R CB 0.087 30.430 30.300 0.071 0.000 0.955 255 R HN 0.593 nan 8.270 nan 0.000 0.481 256 G N -1.405 107.461 108.800 0.110 0.000 2.227 256 G HA2 -0.192 3.802 3.960 0.057 0.000 0.168 256 G HA3 -0.192 3.802 3.960 0.057 0.000 0.168 256 G C 0.846 175.593 174.900 -0.256 0.000 1.006 256 G CA -0.233 44.837 45.100 -0.049 0.000 0.684 256 G HN 0.405 nan 8.290 nan 0.000 0.489 257 G N 0.725 109.455 108.800 -0.116 0.000 2.498 257 G HA2 0.068 4.063 3.960 0.057 0.000 0.219 257 G HA3 0.068 4.063 3.960 0.057 0.000 0.219 257 G C 1.439 176.228 174.900 -0.185 0.000 1.119 257 G CA 1.731 46.763 45.100 -0.113 0.000 0.766 257 G HN 1.107 nan 8.290 nan 0.000 0.552 258 Y N 0.620 120.660 120.300 -0.434 0.000 2.256 258 Y HA -0.085 4.499 4.550 0.056 0.000 0.288 258 Y C 2.534 178.340 175.900 -0.157 0.000 1.155 258 Y CA 1.398 59.127 58.100 -0.618 0.000 1.203 258 Y CB -1.080 36.621 38.460 -1.264 0.000 0.980 258 Y HN 0.049 nan 8.280 nan 0.000 0.530 259 T N 1.146 115.265 114.554 -0.725 0.000 2.643 259 T HA -0.206 4.178 4.350 0.057 0.000 0.264 259 T C 2.303 176.939 174.700 -0.106 0.000 1.045 259 T CA 1.954 63.819 62.100 -0.391 0.000 1.155 259 T CB -0.839 67.760 68.868 -0.450 0.000 0.863 259 T HN 0.579 nan 8.240 nan 0.000 0.420 260 A N 0.963 123.721 122.820 -0.103 0.000 1.877 260 A HA -0.033 4.322 4.320 0.057 0.000 0.216 260 A C 2.342 179.980 177.584 0.089 0.000 1.186 260 A CA 1.322 53.353 52.037 -0.009 0.000 0.620 260 A CB -0.900 18.076 19.000 -0.040 0.000 0.822 260 A HN 0.505 nan 8.150 nan 0.000 0.443 261 I N 0.095 120.737 120.570 0.120 0.000 2.127 261 I HA -0.290 3.915 4.170 0.057 0.000 0.241 261 I C 2.101 178.427 176.117 0.348 0.000 1.075 261 I CA 1.466 62.925 61.300 0.265 0.000 1.334 261 I CB -0.348 37.874 38.000 0.370 0.000 1.040 261 I HN 0.324 nan 8.210 nan 0.000 0.405 262 N N 0.592 119.487 118.700 0.324 0.000 2.300 262 N HA -0.100 4.674 4.740 0.057 0.000 0.179 262 N C 1.530 177.169 175.510 0.214 0.000 1.016 262 N CA 0.862 54.103 53.050 0.319 0.000 0.876 262 N CB -0.500 38.210 38.487 0.372 0.000 0.979 262 N HN 0.332 nan 8.380 nan 0.000 0.432 263 N N 0.554 119.358 118.700 0.172 0.000 2.188 263 N HA -0.155 4.619 4.740 0.057 0.000 0.184 263 N C 1.631 177.230 175.510 0.147 0.000 1.018 263 N CA 0.533 53.660 53.050 0.129 0.000 0.858 263 N CB -0.536 38.008 38.487 0.094 0.000 0.989 263 N HN 0.356 nan 8.380 nan 0.000 0.426 264 Y N 1.573 121.906 120.300 0.055 0.000 2.145 264 Y HA -0.088 4.498 4.550 0.061 0.000 0.286 264 Y C 2.121 178.044 175.900 0.039 0.000 1.145 264 Y CA 1.350 59.475 58.100 0.042 0.000 1.148 264 Y CB -0.462 38.024 38.460 0.043 0.000 0.981 264 Y HN -0.035 nan 8.280 nan 0.000 0.507 265 L N -0.519 120.713 121.223 0.015 0.000 2.027 265 L HA -0.212 4.162 4.340 0.057 0.000 0.206 265 L C 2.455 179.290 176.870 -0.058 0.000 1.074 265 L CA 1.504 56.294 54.840 -0.083 0.000 0.745 265 L CB -0.536 41.537 42.059 0.023 0.000 0.898 265 L HN 0.234 nan 8.230 nan 0.000 0.433 266 I N -0.338 120.243 120.570 0.017 0.000 2.226 266 I HA -0.281 3.924 4.170 0.057 0.000 0.245 266 I C 2.512 178.617 176.117 -0.020 0.000 1.100 266 I CA 1.637 62.946 61.300 0.014 0.000 1.374 266 I CB -0.273 37.758 38.000 0.052 0.000 1.057 266 I HN 0.320 nan 8.210 nan 0.000 0.413 267 S N 0.217 115.902 115.700 -0.026 0.000 2.607 267 S HA -0.052 4.452 4.470 0.057 0.000 0.224 267 S C 1.049 175.602 174.600 -0.078 0.000 0.969 267 S CA 0.520 58.700 58.200 -0.033 0.000 0.927 267 S CB -0.366 62.834 63.200 -0.000 0.000 0.772 267 S HN 0.583 nan 8.310 nan 0.000 0.533 268 N N 0.274 118.894 118.700 -0.133 0.000 2.818 268 N HA -0.137 4.637 4.740 0.057 0.000 0.250 268 N C 0.737 176.107 175.510 -0.234 0.000 1.108 268 N CA 0.930 53.884 53.050 -0.159 0.000 0.745 268 N CB -1.733 36.700 38.487 -0.089 0.000 1.104 268 N HN 0.507 nan 8.380 nan 0.000 0.557 269 G N 0.063 108.616 108.800 -0.412 0.000 2.505 269 G HA2 -0.237 3.757 3.960 0.057 0.000 0.220 269 G HA3 -0.237 3.757 3.960 0.057 0.000 0.220 269 G C -0.739 173.906 174.900 -0.425 0.000 1.145 269 G CA 1.197 45.989 45.100 -0.513 0.000 0.761 269 G HN 0.479 nan 8.290 nan 0.000 0.571 270 P HA -0.018 nan 4.420 nan 0.000 0.219 270 P C 1.870 179.138 177.300 -0.053 0.000 1.146 270 P CA 0.702 63.709 63.100 -0.153 0.000 0.808 270 P CB 0.067 31.680 31.700 -0.145 0.000 0.779 271 V N 0.163 120.027 119.914 -0.084 0.000 2.436 271 V HA -0.113 4.041 4.120 0.057 0.000 0.240 271 V C 2.031 178.112 176.094 -0.021 0.000 1.040 271 V CA 2.158 64.434 62.300 -0.040 0.000 1.052 271 V CB -1.175 30.620 31.823 -0.047 0.000 0.707 271 V HN 0.211 nan 8.190 nan 0.000 0.469 272 N N -0.460 118.221 118.700 -0.031 0.000 2.405 272 N HA -0.000 4.774 4.740 0.057 0.000 0.175 272 N C 0.600 176.122 175.510 0.019 0.000 1.051 272 N CA 0.679 53.724 53.050 -0.007 0.000 0.899 272 N CB -0.014 38.465 38.487 -0.014 0.000 1.000 272 N HN 0.423 nan 8.380 nan 0.000 0.451 273 N N -0.055 118.670 118.700 0.042 0.000 2.732 273 N HA 0.328 5.102 4.740 0.057 0.000 0.235 273 N C -3.077 172.541 175.510 0.179 0.000 1.466 273 N CA -1.526 51.579 53.050 0.090 0.000 0.751 273 N CB 0.816 39.358 38.487 0.091 0.000 1.317 273 N HN -0.045 nan 8.380 nan 0.000 0.525 274 P HA 0.118 nan 4.420 nan 0.000 0.265 274 P C -0.744 176.662 177.300 0.176 0.000 1.193 274 P CA 0.183 63.408 63.100 0.208 0.000 0.765 274 P CB 0.441 32.209 31.700 0.112 0.000 0.823 275 N N 3.944 122.745 118.700 0.167 0.000 2.576 275 N HA 0.242 5.016 4.740 0.057 0.000 0.269 275 N C -2.209 173.257 175.510 -0.074 0.000 1.058 275 N CA -2.385 50.619 53.050 -0.076 0.000 0.860 275 N CB 1.219 39.488 38.487 -0.364 0.000 1.249 275 N HN 0.027 nan 8.380 nan 0.000 0.525 276 P HA -0.102 nan 4.420 nan 0.000 0.218 276 P C 1.070 178.352 177.300 -0.030 0.000 1.149 276 P CA 0.895 63.993 63.100 -0.003 0.000 0.817 276 P CB 0.592 32.295 31.700 0.004 0.000 0.785 277 E N -0.432 119.732 120.200 -0.060 0.000 2.051 277 E HA -0.187 4.197 4.350 0.057 0.000 0.192 277 E C 1.732 178.286 176.600 -0.078 0.000 0.991 277 E CA 1.103 57.467 56.400 -0.061 0.000 0.799 277 E CB -0.406 29.253 29.700 -0.068 0.000 0.748 277 E HN -0.000 nan 8.360 nan 0.000 0.449 278 L N 1.805 122.929 121.223 -0.164 0.000 2.046 278 L HA -0.174 4.200 4.340 0.057 0.000 0.208 278 L C 1.978 178.814 176.870 -0.056 0.000 1.077 278 L CA 1.718 56.440 54.840 -0.198 0.000 0.747 278 L CB -0.805 40.904 42.059 -0.584 0.000 0.896 278 L HN 0.131 nan 8.230 nan 0.000 0.432 279 D N -1.132 119.259 120.400 -0.014 0.000 2.158 279 D HA -0.158 4.516 4.640 0.057 0.000 0.197 279 D C 2.324 178.658 176.300 0.056 0.000 0.995 279 D CA 1.407 55.457 54.000 0.083 0.000 0.846 279 D CB -0.014 40.844 40.800 0.097 0.000 0.941 279 D HN 0.213 nan 8.370 nan 0.000 0.456 280 S N 0.110 115.827 115.700 0.029 0.000 2.368 280 S HA -0.092 4.412 4.470 0.057 0.000 0.224 280 S C 1.808 176.429 174.600 0.035 0.000 1.029 280 S CA 0.848 59.065 58.200 0.028 0.000 0.988 280 S CB 0.083 63.289 63.200 0.010 0.000 0.838 280 S HN 0.258 nan 8.310 nan 0.000 0.462 281 K N 0.983 121.401 120.400 0.031 0.000 2.026 281 K HA -0.015 4.339 4.320 0.057 0.000 0.208 281 K C 1.961 178.611 176.600 0.083 0.000 1.048 281 K CA 1.303 57.615 56.287 0.041 0.000 0.929 281 K CB -0.390 32.133 32.500 0.039 0.000 0.713 281 K HN 0.277 nan 8.250 nan 0.000 0.439 282 I N 0.971 121.621 120.570 0.134 0.000 2.151 282 I HA -0.356 3.849 4.170 0.057 0.000 0.243 282 I C 2.268 178.524 176.117 0.231 0.000 1.080 282 I CA 1.497 62.938 61.300 0.236 0.000 1.339 282 I CB -0.553 37.522 38.000 0.125 0.000 1.039 282 I HN 0.231 nan 8.210 nan 0.000 0.409 283 T N 0.651 115.288 114.554 0.138 0.000 2.684 283 T HA -0.179 4.205 4.350 0.057 0.000 0.267 283 T C 1.733 176.506 174.700 0.122 0.000 1.036 283 T CA 1.658 63.839 62.100 0.134 0.000 1.148 283 T CB -0.342 68.579 68.868 0.087 0.000 0.863 283 T HN 0.300 nan 8.240 nan 0.000 0.436 284 N N 0.950 119.697 118.700 0.078 0.000 2.166 284 N HA 0.024 4.798 4.740 0.057 0.000 0.186 284 N C 1.861 177.390 175.510 0.032 0.000 1.019 284 N CA 0.903 53.976 53.050 0.039 0.000 0.856 284 N CB -0.377 38.113 38.487 0.005 0.000 0.993 284 N HN 0.417 nan 8.380 nan 0.000 0.426 285 I N 1.039 121.628 120.570 0.031 0.000 2.252 285 I HA -0.190 4.015 4.170 0.057 0.000 0.245 285 I C 2.417 178.610 176.117 0.127 0.000 1.102 285 I CA 0.860 62.124 61.300 -0.060 0.000 1.385 285 I CB -0.201 37.540 38.000 -0.431 0.000 1.064 285 I HN 0.178 nan 8.210 nan 0.000 0.414 286 E N 1.368 121.760 120.200 0.321 0.000 2.058 286 E HA -0.262 4.122 4.350 0.057 0.000 0.194 286 E C 1.922 178.640 176.600 0.196 0.000 0.997 286 E CA 1.564 58.168 56.400 0.340 0.000 0.801 286 E CB 0.051 29.966 29.700 0.358 0.000 0.746 286 E HN 0.404 nan 8.360 nan 0.000 0.450 287 N N 0.402 119.188 118.700 0.143 0.000 2.166 287 N HA -0.147 4.627 4.740 0.057 0.000 0.186 287 N C 1.590 177.165 175.510 0.108 0.000 1.019 287 N CA 1.266 54.377 53.050 0.101 0.000 0.856 287 N CB -0.445 38.080 38.487 0.063 0.000 0.993 287 N HN 0.284 nan 8.380 nan 0.000 0.426 288 A N 1.107 123.989 122.820 0.105 0.000 1.902 288 A HA -0.036 4.318 4.320 0.057 0.000 0.217 288 A C 2.313 180.148 177.584 0.419 0.000 1.181 288 A CA 0.855 52.976 52.037 0.140 0.000 0.623 288 A CB -0.650 18.363 19.000 0.023 0.000 0.818 288 A HN 0.222 nan 8.150 nan 0.000 0.443 289 L N -0.959 120.464 121.223 0.332 0.000 2.201 289 L HA -0.132 4.243 4.340 0.057 0.000 0.212 289 L C 2.134 179.139 176.870 0.224 0.000 1.105 289 L CA 1.320 56.325 54.840 0.274 0.000 0.775 289 L CB -0.358 41.807 42.059 0.177 0.000 0.913 289 L HN 0.349 nan 8.230 nan 0.000 0.440 290 K N -0.439 120.075 120.400 0.190 0.000 2.459 290 K HA -0.077 4.277 4.320 0.057 0.000 0.193 290 K C 1.980 178.676 176.600 0.159 0.000 1.030 290 K CA 0.058 56.431 56.287 0.143 0.000 1.026 290 K CB 0.126 32.685 32.500 0.099 0.000 0.809 290 K HN 0.024 nan 8.250 nan 0.000 0.504 291 R N 2.164 122.797 120.500 0.223 0.000 2.062 291 R HA -0.054 4.320 4.340 0.057 0.000 0.229 291 R C 0.311 176.739 176.300 0.213 0.000 1.128 291 R CA 1.412 57.628 56.100 0.194 0.000 0.960 291 R CB 0.203 30.605 30.300 0.169 0.000 0.855 291 R HN 0.045 nan 8.270 nan 0.000 0.432 292 E N 0.697 121.095 120.200 0.330 0.000 2.795 292 E HA 0.311 4.695 4.350 0.057 0.000 0.226 292 E C -2.479 174.259 176.600 0.230 0.000 1.088 292 E CA -2.668 53.872 56.400 0.233 0.000 0.812 292 E CB 0.987 30.844 29.700 0.262 0.000 1.328 292 E HN 0.096 nan 8.360 nan 0.000 0.410 293 P HA 0.022 nan 4.420 nan 0.000 0.269 293 P C -0.126 177.288 177.300 0.190 0.000 1.215 293 P CA -0.396 62.800 63.100 0.159 0.000 0.780 293 P CB 0.473 32.236 31.700 0.104 0.000 0.898 294 I N 4.549 125.252 120.570 0.220 0.000 2.943 294 I HA -0.086 4.118 4.170 0.057 0.000 0.296 294 I C -1.096 175.157 176.117 0.226 0.000 1.220 294 I CA -0.836 60.636 61.300 0.286 0.000 1.409 294 I CB -0.416 37.727 38.000 0.238 0.000 1.374 294 I HN 0.333 nan 8.210 nan 0.000 0.545 295 P HA 0.003 nan 4.420 nan 0.000 0.245 295 P C 0.442 177.854 177.300 0.186 0.000 1.212 295 P CA 0.582 63.784 63.100 0.171 0.000 0.774 295 P CB 0.659 32.430 31.700 0.118 0.000 0.999 296 T N -0.644 114.039 114.554 0.216 0.000 2.786 296 T HA 0.220 4.604 4.350 0.057 0.000 0.316 296 T C -1.280 173.460 174.700 0.066 0.000 1.503 296 T CA -0.700 61.478 62.100 0.129 0.000 1.019 296 T CB 0.464 69.418 68.868 0.142 0.000 1.415 296 T HN -0.289 nan 8.240 nan 0.000 0.496 297 N N 2.167 120.870 118.700 0.005 0.000 2.411 297 N HA 0.301 5.076 4.740 0.057 0.000 0.265 297 N C -0.716 174.738 175.510 -0.092 0.000 1.266 297 N CA 0.075 53.106 53.050 -0.033 0.000 0.889 297 N CB 0.235 38.694 38.487 -0.047 0.000 1.069 297 N HN 0.486 nan 8.380 nan 0.000 0.476 298 L N 2.169 123.342 121.223 -0.084 0.000 2.385 298 L HA 0.448 4.822 4.340 0.057 0.000 0.273 298 L C -0.407 176.384 176.870 -0.132 0.000 0.990 298 L CA -0.386 54.363 54.840 -0.153 0.000 0.821 298 L CB 1.936 43.929 42.059 -0.110 0.000 1.279 298 L HN 0.366 nan 8.230 nan 0.000 0.412 299 T N 4.579 119.026 114.554 -0.179 0.000 2.799 299 T HA 0.664 5.048 4.350 0.057 0.000 0.286 299 T C -0.340 174.245 174.700 -0.192 0.000 0.973 299 T CA -0.336 61.636 62.100 -0.213 0.000 1.035 299 T CB 1.126 69.850 68.868 -0.239 0.000 0.932 299 T HN 0.577 nan 8.240 nan 0.000 0.469 300 V N 1.050 120.796 119.914 -0.280 0.000 3.074 300 V HA 0.804 4.958 4.120 0.057 0.000 0.314 300 V C -1.767 174.066 176.094 -0.435 0.000 1.117 300 V CA -1.306 60.893 62.300 -0.169 0.000 1.014 300 V CB 1.534 33.346 31.823 -0.019 0.000 1.057 300 V HN 0.805 nan 8.190 nan 0.000 0.438 301 Y N 0.510 120.798 120.300 -0.019 0.000 2.462 301 Y HA 0.831 5.417 4.550 0.061 0.000 0.346 301 Y C 0.126 175.984 175.900 -0.071 0.000 0.976 301 Y CA -0.705 57.372 58.100 -0.038 0.000 1.044 301 Y CB 2.312 40.764 38.460 -0.012 0.000 1.230 301 Y HN 0.788 nan 8.280 nan 0.000 0.455 302 R N 2.475 122.991 120.500 0.026 0.000 2.538 302 R HA 0.468 4.842 4.340 0.057 0.000 0.292 302 R C -1.294 174.942 176.300 -0.106 0.000 1.008 302 R CA -0.954 55.092 56.100 -0.089 0.000 0.896 302 R CB 1.038 31.242 30.300 -0.159 0.000 1.187 302 R HN 0.654 nan 8.270 nan 0.000 0.440 303 R N 2.518 122.868 120.500 -0.251 0.000 2.220 303 R HA 0.222 4.596 4.340 0.057 0.000 0.340 303 R C -0.636 175.535 176.300 -0.216 0.000 1.076 303 R CA -0.300 55.656 56.100 -0.239 0.000 0.920 303 R CB 1.200 31.309 30.300 -0.319 0.000 1.062 303 R HN 0.446 nan 8.270 nan 0.000 0.469 304 S N 0.998 116.680 115.700 -0.030 0.000 2.525 304 S HA 0.454 4.958 4.470 0.057 0.000 0.278 304 S C 0.624 175.310 174.600 0.142 0.000 1.234 304 S CA -0.543 57.719 58.200 0.104 0.000 1.058 304 S CB 1.683 65.088 63.200 0.342 0.000 0.983 304 S HN 0.701 nan 8.310 nan 0.000 0.495 305 G N 2.498 111.386 108.800 0.146 0.000 2.537 305 G HA2 0.358 4.352 3.960 0.057 0.000 0.273 305 G HA3 0.358 4.352 3.960 0.057 0.000 0.273 305 G C -1.556 173.426 174.900 0.136 0.000 1.189 305 G CA -1.407 43.773 45.100 0.132 0.000 0.881 305 G HN 0.433 nan 8.290 nan 0.000 0.535 306 P HA -0.173 nan 4.420 nan 0.000 0.218 306 P C 1.388 178.708 177.300 0.033 0.000 1.148 306 P CA 1.116 64.107 63.100 -0.182 0.000 0.822 306 P CB 0.223 31.468 31.700 -0.757 0.000 0.784 307 Q N 0.636 120.444 119.800 0.013 0.000 2.135 307 Q HA -0.184 4.190 4.340 0.057 0.000 0.204 307 Q C 2.013 178.021 176.000 0.012 0.000 0.981 307 Q CA 1.437 57.254 55.803 0.023 0.000 0.856 307 Q CB -0.868 27.881 28.738 0.017 0.000 0.902 307 Q HN 0.517 nan 8.270 nan 0.000 0.425 308 E N -0.549 119.661 120.200 0.016 0.000 2.333 308 E HA -0.097 4.287 4.350 0.057 0.000 0.198 308 E C 0.345 176.595 176.600 -0.583 0.000 1.007 308 E CA 0.527 56.775 56.400 -0.254 0.000 0.845 308 E CB 0.029 29.637 29.700 -0.153 0.000 0.766 308 E HN 0.306 nan 8.360 nan 0.000 0.507 309 F N -0.721 119.177 119.950 -0.087 0.000 2.764 309 F HA 0.314 4.881 4.527 0.066 0.000 0.310 309 F C 1.004 176.952 175.800 0.246 0.000 1.124 309 F CA -0.141 57.812 58.000 -0.078 0.000 1.252 309 F CB 1.423 40.370 39.000 -0.088 0.000 1.010 309 F HN -0.063 nan 8.300 nan 0.000 0.518 310 G N 1.429 110.381 108.800 0.253 0.000 2.198 310 G HA2 -0.273 3.721 3.960 0.057 0.000 0.257 310 G HA3 -0.273 3.721 3.960 0.057 0.000 0.257 310 G C -0.323 174.692 174.900 0.193 0.000 1.042 310 G CA 0.230 45.458 45.100 0.213 0.000 0.791 310 G HN 0.363 nan 8.290 nan 0.000 0.502 311 L N -1.067 120.250 121.223 0.155 0.000 2.230 311 L HA 0.930 5.305 4.340 0.057 0.000 0.255 311 L C 0.775 177.614 176.870 -0.051 0.000 1.039 311 L CA -0.557 54.326 54.840 0.070 0.000 0.846 311 L CB 2.208 44.327 42.059 0.100 0.000 1.419 311 L HN 0.384 nan 8.230 nan 0.000 0.435 312 T N -3.299 111.181 114.554 -0.124 0.000 2.864 312 T HA 0.455 4.839 4.350 0.057 0.000 0.289 312 T C 0.689 175.211 174.700 -0.297 0.000 1.082 312 T CA -0.810 61.193 62.100 -0.161 0.000 1.009 312 T CB 1.120 69.949 68.868 -0.065 0.000 1.234 312 T HN 0.409 nan 8.240 nan 0.000 0.526 313 L N 0.725 121.820 121.223 -0.213 0.000 2.201 313 L HA 0.026 4.400 4.340 0.057 0.000 0.212 313 L C 2.524 179.395 176.870 0.002 0.000 1.105 313 L CA 1.630 56.388 54.840 -0.136 0.000 0.775 313 L CB -0.465 41.580 42.059 -0.023 0.000 0.913 313 L HN 1.015 nan 8.230 nan 0.000 0.440 314 T N -5.281 109.265 114.554 -0.013 0.000 3.145 314 T HA 0.157 4.541 4.350 0.057 0.000 0.255 314 T C 0.662 175.373 174.700 0.018 0.000 1.039 314 T CA -0.340 61.770 62.100 0.017 0.000 0.928 314 T CB 0.100 68.975 68.868 0.011 0.000 1.029 314 T HN -0.040 nan 8.240 nan 0.000 0.554 315 S N 3.894 119.601 115.700 0.012 0.000 2.488 315 S HA 0.243 4.747 4.470 0.057 0.000 0.278 315 S C -1.443 173.186 174.600 0.049 0.000 1.259 315 S CA -0.970 57.250 58.200 0.032 0.000 1.061 315 S CB 1.300 64.521 63.200 0.034 0.000 0.910 315 S HN 0.248 nan 8.310 nan 0.000 0.491 316 P HA -0.089 nan 4.420 nan 0.000 0.219 316 P C 0.691 177.992 177.300 0.002 0.000 1.146 316 P CA 0.893 64.001 63.100 0.013 0.000 0.808 316 P CB 0.183 31.893 31.700 0.017 0.000 0.779 317 E N -2.266 117.958 120.200 0.040 0.000 2.347 317 E HA -0.153 4.232 4.350 0.057 0.000 0.196 317 E C 1.388 177.959 176.600 -0.047 0.000 1.008 317 E CA 0.548 56.987 56.400 0.065 0.000 0.852 317 E CB -0.893 28.901 29.700 0.157 0.000 0.783 317 E HN 0.314 nan 8.360 nan 0.000 0.505 318 Y N 1.236 121.361 120.300 -0.291 0.000 2.632 318 Y HA -0.024 4.559 4.550 0.054 0.000 0.301 318 Y C 0.134 175.481 175.900 -0.922 0.000 1.172 318 Y CA 0.247 57.951 58.100 -0.660 0.000 1.328 318 Y CB 0.071 38.337 38.460 -0.324 0.000 1.016 318 Y HN -0.161 nan 8.280 nan 0.000 0.529 319 D N 0.006 120.076 120.400 -0.550 0.000 2.494 319 D HA 0.027 4.702 4.640 0.057 0.000 0.217 319 D C 0.088 176.163 176.300 -0.374 0.000 1.153 319 D CA -0.126 53.610 54.000 -0.440 0.000 0.954 319 D CB -0.544 40.144 40.800 -0.186 0.000 1.034 319 D HN 0.067 nan 8.370 nan 0.000 0.518 320 F N 1.419 121.236 119.950 -0.223 0.000 2.802 320 F HA 0.056 4.616 4.527 0.055 0.000 0.300 320 F C 1.787 177.495 175.800 -0.154 0.000 1.168 320 F CA -0.106 57.772 58.000 -0.203 0.000 1.433 320 F CB -0.468 38.348 39.000 -0.307 0.000 1.115 320 F HN 0.279 nan 8.300 nan 0.000 0.582 321 N N 0.871 119.557 118.700 -0.023 0.000 2.309 321 N HA -0.094 4.680 4.740 0.057 0.000 0.182 321 N C 1.138 176.645 175.510 -0.004 0.000 1.018 321 N CA 1.008 54.043 53.050 -0.025 0.000 0.876 321 N CB -0.468 37.990 38.487 -0.048 0.000 0.972 321 N HN 0.341 nan 8.380 nan 0.000 0.434 322 K N 0.905 121.305 120.400 -0.000 0.000 2.285 322 K HA 0.626 4.981 4.320 0.057 0.000 0.286 322 K C 1.429 178.057 176.600 0.047 0.000 1.072 322 K CA 0.318 56.615 56.287 0.016 0.000 0.913 322 K CB -0.500 32.005 32.500 0.008 0.000 1.067 322 K HN 0.121 nan 8.250 nan 0.000 0.479 323 L N 1.748 122.995 121.223 0.039 0.000 2.127 323 L HA -0.164 4.210 4.340 0.057 0.000 0.211 323 L C 2.434 179.342 176.870 0.064 0.000 1.089 323 L CA 2.643 57.510 54.840 0.046 0.000 0.757 323 L CB -1.080 40.997 42.059 0.030 0.000 0.899 323 L HN 0.989 nan 8.230 nan 0.000 0.434 324 E N -0.644 119.592 120.200 0.060 0.000 2.268 324 E HA -0.243 4.141 4.350 0.057 0.000 0.195 324 E C 1.604 178.267 176.600 0.104 0.000 0.995 324 E CA 1.411 57.851 56.400 0.067 0.000 0.836 324 E CB -0.563 29.167 29.700 0.049 0.000 0.763 324 E HN 0.750 nan 8.360 nan 0.000 0.491 325 N N 0.958 119.736 118.700 0.130 0.000 2.300 325 N HA 0.058 4.832 4.740 0.057 0.000 0.179 325 N C 2.048 177.758 175.510 0.333 0.000 1.016 325 N CA 0.636 53.813 53.050 0.211 0.000 0.876 325 N CB -0.056 38.526 38.487 0.159 0.000 0.979 325 N HN 0.290 nan 8.380 nan 0.000 0.432 326 I N 1.042 121.757 120.570 0.242 0.000 2.286 326 I HA -0.201 4.003 4.170 0.057 0.000 0.245 326 I C 1.374 177.588 176.117 0.161 0.000 1.104 326 I CA 1.004 62.390 61.300 0.143 0.000 1.397 326 I CB -0.173 37.840 38.000 0.021 0.000 1.072 326 I HN -0.044 nan 8.210 nan 0.000 0.417 327 D N 1.458 121.934 120.400 0.127 0.000 2.117 327 D HA -0.157 4.517 4.640 0.057 0.000 0.197 327 D C 2.272 178.647 176.300 0.125 0.000 0.987 327 D CA 1.629 55.691 54.000 0.102 0.000 0.829 327 D CB -0.262 40.577 40.800 0.066 0.000 0.961 327 D HN 0.337 nan 8.370 nan 0.000 0.460 328 A N 0.290 123.202 122.820 0.153 0.000 1.933 328 A HA -0.164 4.191 4.320 0.057 0.000 0.218 328 A C 2.107 179.815 177.584 0.207 0.000 1.175 328 A CA 0.933 53.059 52.037 0.149 0.000 0.628 328 A CB -0.955 18.137 19.000 0.154 0.000 0.814 328 A HN 0.222 nan 8.150 nan 0.000 0.444 329 F N 0.503 120.560 119.950 0.178 0.000 2.113 329 F HA -0.109 4.465 4.527 0.078 0.000 0.297 329 F C 2.235 178.181 175.800 0.242 0.000 1.103 329 F CA 2.070 60.234 58.000 0.273 0.000 1.248 329 F CB -0.073 39.055 39.000 0.214 0.000 0.999 329 F HN 0.097 nan 8.300 nan 0.000 0.475 330 K N -0.661 119.930 120.400 0.319 0.000 2.057 330 K HA -0.175 4.180 4.320 0.057 0.000 0.207 330 K C 2.415 179.066 176.600 0.085 0.000 1.049 330 K CA 1.388 57.796 56.287 0.202 0.000 0.931 330 K CB -0.513 32.076 32.500 0.147 0.000 0.714 330 K HN 0.205 nan 8.250 nan 0.000 0.440 331 S N 1.103 116.830 115.700 0.045 0.000 2.382 331 S HA -0.179 4.326 4.470 0.057 0.000 0.228 331 S C 1.955 176.491 174.600 -0.107 0.000 1.027 331 S CA 1.474 59.662 58.200 -0.019 0.000 0.991 331 S CB 0.007 63.200 63.200 -0.012 0.000 0.823 331 S HN 0.231 nan 8.310 nan 0.000 0.469 332 K N -1.531 118.746 120.400 -0.204 0.000 2.116 332 K HA -0.014 4.341 4.320 0.057 0.000 0.203 332 K C 1.491 177.709 176.600 -0.637 0.000 1.052 332 K CA 1.132 57.118 56.287 -0.503 0.000 0.952 332 K CB -0.089 31.976 32.500 -0.725 0.000 0.729 332 K HN 0.534 nan 8.250 nan 0.000 0.446 333 W N 0.911 122.101 121.300 -0.183 0.000 2.893 333 W HA 0.207 4.853 4.660 -0.023 0.000 0.253 333 W C 0.210 176.713 176.519 -0.027 0.000 1.171 333 W CA -0.635 56.622 57.345 -0.147 0.000 1.480 333 W CB 0.456 29.717 29.460 -0.331 0.000 0.963 333 W HN -0.052 nan 8.180 nan 0.000 0.637 334 E N 0.595 120.918 120.200 0.204 0.000 2.366 334 E HA 0.284 4.669 4.350 0.057 0.000 0.266 334 E C 1.161 177.837 176.600 0.127 0.000 1.015 334 E CA 1.034 57.538 56.400 0.174 0.000 0.906 334 E CB 0.429 30.220 29.700 0.152 0.000 0.979 334 E HN 0.309 nan 8.360 nan 0.000 0.443 335 G N 3.342 112.222 108.800 0.133 0.000 2.179 335 G HA2 -0.241 3.753 3.960 0.057 0.000 0.260 335 G HA3 -0.241 3.753 3.960 0.057 0.000 0.260 335 G C 0.221 175.170 174.900 0.081 0.000 0.977 335 G CA 0.291 45.451 45.100 0.100 0.000 0.641 335 G HN 0.507 nan 8.290 nan 0.000 0.533 336 Q N -0.110 119.756 119.800 0.109 0.000 2.207 336 Q HA 0.803 5.177 4.340 0.057 0.000 0.237 336 Q C 0.340 176.432 176.000 0.153 0.000 0.998 336 Q CA 0.029 55.891 55.803 0.098 0.000 0.951 336 Q CB 1.274 30.041 28.738 0.049 0.000 1.213 336 Q HN 0.913 nan 8.270 nan 0.000 0.499 337 A N 0.707 123.611 122.820 0.140 0.000 2.312 337 A HA 0.652 5.006 4.320 0.057 0.000 0.326 337 A C -1.140 176.594 177.584 0.251 0.000 1.172 337 A CA -0.450 51.684 52.037 0.161 0.000 0.821 337 A CB 0.630 19.680 19.000 0.083 0.000 1.166 337 A HN 0.449 nan 8.150 nan 0.000 0.493 338 L N 2.389 123.772 121.223 0.266 0.000 2.381 338 L HA 0.737 5.111 4.340 0.057 0.000 0.274 338 L C -0.080 176.945 176.870 0.257 0.000 0.988 338 L CA 0.196 55.178 54.840 0.237 0.000 0.824 338 L CB 2.039 44.176 42.059 0.130 0.000 1.263 338 L HN 0.804 nan 8.230 nan 0.000 0.410 339 S N 2.903 118.676 115.700 0.121 0.000 2.548 339 S HA 0.685 5.189 4.470 0.057 0.000 0.286 339 S C -1.185 173.450 174.600 0.058 0.000 1.098 339 S CA -0.633 57.659 58.200 0.153 0.000 0.930 339 S CB 1.155 64.383 63.200 0.047 0.000 1.070 339 S HN 0.465 nan 8.310 nan 0.000 0.480 340 Y N 1.902 122.240 120.300 0.063 0.000 2.335 340 Y HA 0.420 5.004 4.550 0.056 0.000 0.338 340 Y C -1.608 174.298 175.900 0.010 0.000 0.977 340 Y CA -2.166 55.960 58.100 0.044 0.000 1.114 340 Y CB 2.245 40.765 38.460 0.100 0.000 1.182 340 Y HN 0.523 nan 8.280 nan 0.000 0.463 341 P HA -0.111 nan 4.420 nan 0.000 0.220 341 P C -0.369 176.981 177.300 0.083 0.000 1.152 341 P CA 0.941 64.082 63.100 0.069 0.000 0.812 341 P CB 0.228 31.939 31.700 0.019 0.000 0.792 342 N N 0.455 119.244 118.700 0.148 0.000 2.483 342 N HA 0.015 4.789 4.740 0.057 0.000 0.269 342 N C -0.162 175.442 175.510 0.157 0.000 1.209 342 N CA -0.542 52.618 53.050 0.182 0.000 0.969 342 N CB 0.123 38.772 38.487 0.271 0.000 1.173 342 N HN -0.136 nan 8.380 nan 0.000 0.475 343 F N -0.133 119.979 119.950 0.271 0.000 2.595 343 F HA 0.166 4.732 4.527 0.066 0.000 0.359 343 F C 0.754 176.651 175.800 0.162 0.000 1.147 343 F CA 0.018 58.140 58.000 0.203 0.000 1.341 343 F CB 0.168 39.270 39.000 0.169 0.000 1.104 343 F HN 0.273 nan 8.300 nan 0.000 0.603 344 I N 1.776 122.487 120.570 0.236 0.000 2.410 344 I HA 0.244 4.449 4.170 0.057 0.000 0.286 344 I C -0.397 175.744 176.117 0.039 0.000 1.009 344 I CA -0.390 60.932 61.300 0.036 0.000 1.111 344 I CB 1.588 39.480 38.000 -0.180 0.000 1.262 344 I HN 0.377 nan 8.210 nan 0.000 0.443 345 S N 3.700 119.414 115.700 0.024 0.000 2.537 345 S HA 0.670 5.174 4.470 0.057 0.000 0.275 345 S C 0.183 174.758 174.600 -0.041 0.000 1.272 345 S CA -0.501 57.703 58.200 0.005 0.000 1.050 345 S CB 1.205 64.413 63.200 0.014 0.000 0.961 345 S HN 0.799 nan 8.310 nan 0.000 0.496 346 T N -0.567 113.978 114.554 -0.014 0.000 2.838 346 T HA 0.746 5.130 4.350 0.057 0.000 0.292 346 T C -0.558 174.183 174.700 0.070 0.000 1.113 346 T CA -0.806 61.291 62.100 -0.006 0.000 1.008 346 T CB 1.712 70.567 68.868 -0.022 0.000 1.259 346 T HN 0.401 nan 8.240 nan 0.000 0.520 347 S N -0.671 115.106 115.700 0.128 0.000 2.568 347 S HA 0.509 5.013 4.470 0.057 0.000 0.293 347 S C 0.899 175.661 174.600 0.270 0.000 1.089 347 S CA -0.875 57.452 58.200 0.210 0.000 0.945 347 S CB 0.734 64.066 63.200 0.220 0.000 1.077 347 S HN 0.845 nan 8.310 nan 0.000 0.485 348 I N 1.755 122.508 120.570 0.305 0.000 3.111 348 I HA 0.389 4.593 4.170 0.057 0.000 0.272 348 I C 0.959 177.224 176.117 0.247 0.000 1.268 348 I CA 0.160 61.639 61.300 0.298 0.000 1.467 348 I CB -0.834 37.313 38.000 0.245 0.000 1.087 348 I HN 0.438 nan 8.210 nan 0.000 0.467 349 G N 0.214 109.088 108.800 0.124 0.000 2.432 349 G HA2 0.490 4.485 3.960 0.057 0.000 0.331 349 G HA3 0.490 4.485 3.960 0.057 0.000 0.331 349 G C 0.425 175.147 174.900 -0.298 0.000 1.170 349 G CA 0.063 45.096 45.100 -0.111 0.000 0.943 349 G HN 0.214 nan 8.290 nan 0.000 0.483 350 S N 0.015 115.286 115.700 -0.715 0.000 2.511 350 S HA 0.128 4.632 4.470 0.057 0.000 0.214 350 S C 0.924 175.232 174.600 -0.486 0.000 0.997 350 S CA -0.135 57.453 58.200 -1.020 0.000 0.908 350 S CB 0.092 62.257 63.200 -1.725 0.000 0.803 350 S HN 0.376 nan 8.310 nan 0.000 0.504 351 V N 3.618 123.326 119.914 -0.344 0.000 3.032 351 V HA 0.094 4.249 4.120 0.057 0.000 0.307 351 V C 0.752 176.780 176.094 -0.110 0.000 1.097 351 V CA -0.162 62.012 62.300 -0.211 0.000 1.191 351 V CB 0.023 31.771 31.823 -0.124 0.000 0.964 351 V HN 0.492 nan 8.190 nan 0.000 0.494 352 N N 3.195 121.791 118.700 -0.173 0.000 2.513 352 N HA 0.357 5.131 4.740 0.057 0.000 0.274 352 N C -0.747 174.747 175.510 -0.027 0.000 1.189 352 N CA -0.226 52.689 53.050 -0.225 0.000 0.975 352 N CB 0.730 38.806 38.487 -0.686 0.000 1.157 352 N HN 0.471 nan 8.380 nan 0.000 0.465 353 M N 0.851 120.534 119.600 0.138 0.000 2.457 353 M HA 0.177 4.692 4.480 0.057 0.000 0.300 353 M C 1.273 177.731 176.300 0.264 0.000 1.141 353 M CA -0.632 54.806 55.300 0.229 0.000 0.901 353 M CB 1.345 33.984 32.600 0.064 0.000 1.687 353 M HN 0.685 nan 8.290 nan 0.000 0.449 354 S N 1.366 117.234 115.700 0.281 0.000 2.383 354 S HA -0.123 4.381 4.470 0.057 0.000 0.229 354 S C 1.692 176.306 174.600 0.024 0.000 1.030 354 S CA 1.302 59.623 58.200 0.201 0.000 1.002 354 S CB -0.576 62.669 63.200 0.076 0.000 0.829 354 S HN 0.793 nan 8.310 nan 0.000 0.467 355 A N 0.898 123.598 122.820 -0.199 0.000 2.032 355 A HA 0.096 4.450 4.320 0.057 0.000 0.221 355 A C 1.546 178.942 177.584 -0.313 0.000 1.165 355 A CA 1.151 52.956 52.037 -0.387 0.000 0.645 355 A CB -0.847 17.716 19.000 -0.728 0.000 0.807 355 A HN 0.709 nan 8.150 nan 0.000 0.453 356 F N -1.831 118.191 119.950 0.120 0.000 2.698 356 F HA 0.388 4.953 4.527 0.063 0.000 0.304 356 F C 2.050 177.911 175.800 0.101 0.000 1.108 356 F CA -0.029 58.030 58.000 0.099 0.000 1.263 356 F CB 0.233 39.278 39.000 0.075 0.000 1.013 356 F HN 0.195 nan 8.300 nan 0.000 0.532 357 A N 0.623 123.595 122.820 0.253 0.000 1.948 357 A HA -0.191 4.163 4.320 0.057 0.000 0.220 357 A C 1.994 179.689 177.584 0.184 0.000 1.177 357 A CA 1.573 53.758 52.037 0.246 0.000 0.636 357 A CB -0.224 18.943 19.000 0.278 0.000 0.815 357 A HN 0.095 nan 8.150 nan 0.000 0.449 358 K N 0.123 120.633 120.400 0.183 0.000 2.437 358 K HA 0.166 4.521 4.320 0.057 0.000 0.205 358 K C -0.158 176.559 176.600 0.196 0.000 1.026 358 K CA -0.017 56.366 56.287 0.161 0.000 1.153 358 K CB 0.244 32.834 32.500 0.150 0.000 0.863 358 K HN 0.498 nan 8.250 nan 0.000 0.502 359 R N 0.842 121.461 120.500 0.197 0.000 2.297 359 R HA 0.282 4.657 4.340 0.057 0.000 0.308 359 R C 0.600 176.960 176.300 0.101 0.000 1.029 359 R CA -0.207 56.013 56.100 0.200 0.000 0.929 359 R CB 1.035 31.436 30.300 0.169 0.000 1.046 359 R HN -0.026 nan 8.270 nan 0.000 0.461 360 K N 1.558 122.018 120.400 0.100 0.000 2.355 360 K HA 0.268 4.622 4.320 0.057 0.000 0.198 360 K C 0.212 176.736 176.600 -0.127 0.000 1.039 360 K CA 0.334 56.581 56.287 -0.068 0.000 1.075 360 K CB 0.602 32.973 32.500 -0.215 0.000 0.870 360 K HN 0.432 nan 8.250 nan 0.000 0.540 361 I N 1.971 122.491 120.570 -0.082 0.000 2.354 361 I HA 0.149 4.353 4.170 0.057 0.000 0.286 361 I C -0.643 175.390 176.117 -0.139 0.000 1.007 361 I CA -0.900 60.253 61.300 -0.245 0.000 1.167 361 I CB 1.824 39.574 38.000 -0.418 0.000 1.320 361 I HN -0.301 nan 8.210 nan 0.000 0.458 362 V N 7.225 127.048 119.914 -0.150 0.000 2.348 362 V HA 0.220 4.374 4.120 0.057 0.000 0.270 362 V C -0.030 176.016 176.094 -0.080 0.000 1.037 362 V CA -0.581 61.672 62.300 -0.078 0.000 0.872 362 V CB 1.372 33.152 31.823 -0.071 0.000 1.002 362 V HN 0.392 nan 8.190 nan 0.000 0.464 363 L N 6.615 127.812 121.223 -0.044 0.000 2.278 363 L HA 0.434 4.808 4.340 0.057 0.000 0.287 363 L C 0.328 177.125 176.870 -0.122 0.000 1.072 363 L CA 0.248 55.043 54.840 -0.074 0.000 0.819 363 L CB 0.588 42.596 42.059 -0.084 0.000 1.176 363 L HN 0.619 nan 8.230 nan 0.000 0.435 364 R N 5.987 126.392 120.500 -0.158 0.000 2.272 364 R HA 0.509 4.883 4.340 0.057 0.000 0.323 364 R C -1.176 174.951 176.300 -0.288 0.000 1.002 364 R CA -0.437 55.481 56.100 -0.303 0.000 0.900 364 R CB 0.296 30.491 30.300 -0.175 0.000 1.151 364 R HN 0.667 nan 8.270 nan 0.000 0.507 365 I N 3.001 123.373 120.570 -0.331 0.000 2.336 365 I HA 0.206 4.410 4.170 0.057 0.000 0.292 365 I C 0.176 176.201 176.117 -0.153 0.000 0.991 365 I CA -0.520 60.669 61.300 -0.184 0.000 1.227 365 I CB 2.179 40.088 38.000 -0.152 0.000 1.366 365 I HN 0.419 nan 8.210 nan 0.000 0.466 366 T N 7.260 121.768 114.554 -0.077 0.000 2.749 366 T HA 0.480 4.864 4.350 0.057 0.000 0.295 366 T C 0.068 174.763 174.700 -0.008 0.000 0.936 366 T CA -0.136 61.927 62.100 -0.062 0.000 1.060 366 T CB 0.234 69.067 68.868 -0.059 0.000 0.904 366 T HN 0.270 nan 8.240 nan 0.000 0.500 367 I N 6.390 126.953 120.570 -0.012 0.000 2.307 367 I HA 0.281 4.486 4.170 0.057 0.000 0.289 367 I C -2.231 173.891 176.117 0.009 0.000 1.021 367 I CA -2.652 58.659 61.300 0.019 0.000 1.224 367 I CB 1.362 39.386 38.000 0.040 0.000 1.376 367 I HN 0.282 nan 8.210 nan 0.000 0.470 368 P HA -0.022 nan 4.420 nan 0.000 0.268 368 P C -0.446 176.869 177.300 0.024 0.000 1.205 368 P CA -0.391 62.710 63.100 0.002 0.000 0.771 368 P CB 0.488 32.183 31.700 -0.009 0.000 0.858 369 K N 2.475 122.893 120.400 0.029 0.000 2.504 369 K HA 0.113 4.467 4.320 0.057 0.000 0.278 369 K C 1.126 177.754 176.600 0.046 0.000 1.025 369 K CA 1.260 57.578 56.287 0.051 0.000 1.093 369 K CB -0.878 31.647 32.500 0.042 0.000 0.873 369 K HN 0.770 nan 8.250 nan 0.000 0.483 370 G N 2.169 111.009 108.800 0.066 0.000 2.176 370 G HA2 -0.242 3.753 3.960 0.057 0.000 0.232 370 G HA3 -0.242 3.753 3.960 0.057 0.000 0.232 370 G C -0.077 174.853 174.900 0.050 0.000 0.986 370 G CA 0.149 45.281 45.100 0.054 0.000 0.643 370 G HN 0.649 nan 8.290 nan 0.000 0.522 371 S N 2.187 117.917 115.700 0.050 0.000 2.585 371 S HA 0.505 5.009 4.470 0.057 0.000 0.273 371 S C -1.775 172.858 174.600 0.056 0.000 1.339 371 S CA -0.545 57.676 58.200 0.034 0.000 1.028 371 S CB 1.212 64.426 63.200 0.023 0.000 0.906 371 S HN 0.285 nan 8.310 nan 0.000 0.528 372 P HA 0.455 nan 4.420 nan 0.000 0.270 372 P C 0.102 177.433 177.300 0.052 0.000 1.223 372 P CA 0.173 63.309 63.100 0.060 0.000 0.785 372 P CB 0.346 32.071 31.700 0.043 0.000 0.923 373 G N -0.803 108.022 108.800 0.041 0.000 2.345 373 G HA2 0.525 4.519 3.960 0.057 0.000 0.310 373 G HA3 0.525 4.519 3.960 0.057 0.000 0.310 373 G C -2.099 172.660 174.900 -0.236 0.000 1.476 373 G CA 0.035 45.104 45.100 -0.051 0.000 0.978 373 G HN 0.559 nan 8.290 nan 0.000 0.656 374 A N -0.578 121.931 122.820 -0.518 0.000 2.547 374 A HA 0.674 5.028 4.320 0.057 0.000 0.297 374 A C -1.439 175.547 177.584 -0.996 0.000 1.056 374 A CA -0.574 50.749 52.037 -1.190 0.000 0.688 374 A CB 1.489 19.480 19.000 -1.682 0.000 1.282 374 A HN 1.937 nan 8.150 nan 0.000 0.400 375 Y N 3.750 123.176 120.300 -1.456 0.000 2.613 375 Y HA 0.332 4.915 4.550 0.056 0.000 0.354 375 Y C 0.838 176.449 175.900 -0.482 0.000 1.063 375 Y CA -0.306 57.398 58.100 -0.660 0.000 1.384 375 Y CB 0.172 38.398 38.460 -0.390 0.000 1.199 375 Y HN 0.595 nan 8.280 nan 0.000 0.517 376 L N 2.554 123.437 121.223 -0.566 0.000 2.217 376 L HA -0.135 4.239 4.340 0.057 0.000 0.211 376 L C 1.835 178.566 176.870 -0.231 0.000 1.107 376 L CA 0.903 55.498 54.840 -0.408 0.000 0.783 376 L CB -0.317 41.502 42.059 -0.399 0.000 0.919 376 L HN 0.503 nan 8.230 nan 0.000 0.442 377 S N 0.137 115.564 115.700 -0.455 0.000 2.603 377 S HA 0.060 4.565 4.470 0.057 0.000 0.229 377 S C 1.848 176.440 174.600 -0.014 0.000 0.972 377 S CA 0.678 58.725 58.200 -0.254 0.000 0.935 377 S CB 0.041 62.900 63.200 -0.567 0.000 0.769 377 S HN 0.449 nan 8.310 nan 0.000 0.536 378 A N 0.720 123.600 122.820 0.100 0.000 2.178 378 A HA 0.328 4.682 4.320 0.057 0.000 0.211 378 A C 0.696 178.393 177.584 0.188 0.000 1.157 378 A CA -0.013 52.180 52.037 0.260 0.000 0.780 378 A CB -0.176 19.042 19.000 0.363 0.000 0.828 378 A HN 0.450 nan 8.150 nan 0.000 0.476 379 I N 1.390 122.056 120.570 0.161 0.000 2.436 379 I HA 0.120 4.324 4.170 0.057 0.000 0.289 379 I C -1.201 175.003 176.117 0.145 0.000 1.083 379 I CA -1.724 59.669 61.300 0.155 0.000 1.372 379 I CB 1.080 39.156 38.000 0.125 0.000 1.408 379 I HN 0.096 nan 8.210 nan 0.000 0.516 380 P HA -0.250 nan 4.420 nan 0.000 0.211 380 P C 1.118 178.471 177.300 0.090 0.000 1.038 380 P CA 1.492 64.645 63.100 0.088 0.000 0.988 380 P CB -0.039 31.703 31.700 0.069 0.000 0.758 381 G N -2.471 106.386 108.800 0.094 0.000 3.440 381 G HA2 0.043 4.037 3.960 0.057 0.000 0.263 381 G HA3 0.043 4.037 3.960 0.057 0.000 0.263 381 G C -0.406 174.573 174.900 0.132 0.000 1.236 381 G CA -0.223 44.928 45.100 0.085 0.000 0.927 381 G HN 0.297 nan 8.290 nan 0.000 0.530 382 Y N 0.953 121.251 120.300 -0.003 0.000 2.327 382 Y HA 0.427 5.010 4.550 0.056 0.000 0.336 382 Y C 1.366 177.238 175.900 -0.046 0.000 1.035 382 Y CA -0.696 57.392 58.100 -0.019 0.000 1.165 382 Y CB 1.648 40.094 38.460 -0.023 0.000 1.181 382 Y HN 0.083 nan 8.280 nan 0.000 0.494 383 A N 4.506 127.010 122.820 -0.526 0.000 2.015 383 A HA 0.065 4.420 4.320 0.057 0.000 0.219 383 A C 1.371 178.534 177.584 -0.702 0.000 1.163 383 A CA 0.907 52.648 52.037 -0.492 0.000 0.646 383 A CB -1.057 17.759 19.000 -0.307 0.000 0.806 383 A HN 0.901 nan 8.150 nan 0.000 0.448 384 G N 0.697 108.654 108.800 -1.405 0.000 2.432 384 G HA2 0.402 4.396 3.960 0.057 0.000 0.239 384 G HA3 0.402 4.396 3.960 0.057 0.000 0.239 384 G C -0.288 174.305 174.900 -0.512 0.000 1.291 384 G CA -0.031 44.541 45.100 -0.879 0.000 0.863 384 G HN 0.658 nan 8.290 nan 0.000 0.560 385 E N 0.868 120.835 120.200 -0.389 0.000 2.187 385 E HA 0.425 4.809 4.350 0.057 0.000 0.268 385 E C -1.032 175.317 176.600 -0.418 0.000 0.896 385 E CA -1.232 54.820 56.400 -0.581 0.000 0.766 385 E CB 1.239 30.470 29.700 -0.781 0.000 1.142 385 E HN 0.528 nan 8.360 nan 0.000 0.408 386 Y N -0.971 119.320 120.300 -0.016 0.000 4.177 386 Y HA -0.284 4.300 4.550 0.056 0.000 0.227 386 Y C -0.091 175.836 175.900 0.045 0.000 1.154 386 Y CA 1.040 59.218 58.100 0.130 0.000 1.887 386 Y CB -2.167 36.382 38.460 0.149 0.000 1.594 386 Y HN 0.784 nan 8.280 nan 0.000 0.668 387 E N 0.709 120.813 120.200 -0.159 0.000 2.174 387 E HA 0.583 4.967 4.350 0.057 0.000 0.282 387 E C -0.864 175.630 176.600 -0.177 0.000 0.992 387 E CA -0.610 55.736 56.400 -0.090 0.000 0.803 387 E CB 1.095 30.772 29.700 -0.038 0.000 1.090 387 E HN 0.102 nan 8.360 nan 0.000 0.396 388 V N 5.922 125.831 119.914 -0.008 0.000 2.384 388 V HA 0.244 4.398 4.120 0.057 0.000 0.287 388 V C -0.267 175.793 176.094 -0.057 0.000 1.020 388 V CA -0.821 61.461 62.300 -0.030 0.000 0.850 388 V CB 1.280 33.159 31.823 0.094 0.000 0.987 388 V HN 0.642 nan 8.190 nan 0.000 0.436 389 L N 6.664 127.810 121.223 -0.127 0.000 2.292 389 L HA 0.564 4.938 4.340 0.057 0.000 0.284 389 L C -0.432 176.425 176.870 -0.021 0.000 1.065 389 L CA 0.386 55.187 54.840 -0.066 0.000 0.806 389 L CB 0.910 42.894 42.059 -0.125 0.000 1.175 389 L HN 0.499 nan 8.230 nan 0.000 0.431 390 L N 3.595 124.854 121.223 0.059 0.000 2.334 390 L HA 0.463 4.837 4.340 0.057 0.000 0.272 390 L C 0.124 177.093 176.870 0.165 0.000 1.020 390 L CA -1.042 53.848 54.840 0.084 0.000 0.812 390 L CB 1.427 43.543 42.059 0.094 0.000 1.264 390 L HN 0.614 nan 8.230 nan 0.000 0.439 391 N N 0.313 119.073 118.700 0.100 0.000 2.441 391 N HA -0.021 4.753 4.740 0.057 0.000 0.251 391 N C -0.352 175.063 175.510 -0.158 0.000 1.242 391 N CA 0.023 53.112 53.050 0.064 0.000 0.898 391 N CB 0.359 38.811 38.487 -0.057 0.000 1.100 391 N HN 0.535 nan 8.380 nan 0.000 0.443 392 H N 0.937 119.672 119.070 -0.558 0.000 2.871 392 H HA 0.284 4.874 4.556 0.058 0.000 0.355 392 H C 1.258 176.418 175.328 -0.280 0.000 1.092 392 H CA 0.150 55.825 56.048 -0.621 0.000 1.420 392 H CB 0.238 29.321 29.762 -1.131 0.000 1.400 392 H HN 0.767 nan 8.280 nan 0.000 0.604 393 G N 2.103 110.801 108.800 -0.169 0.000 2.153 393 G HA2 -0.339 3.655 3.960 0.057 0.000 0.252 393 G HA3 -0.339 3.655 3.960 0.057 0.000 0.252 393 G C 0.083 174.874 174.900 -0.181 0.000 0.994 393 G CA 0.289 45.297 45.100 -0.153 0.000 0.698 393 G HN 0.819 nan 8.290 nan 0.000 0.521 394 S N -0.299 115.295 115.700 -0.176 0.000 2.572 394 S HA 0.452 4.957 4.470 0.057 0.000 0.279 394 S C 0.420 174.786 174.600 -0.389 0.000 1.341 394 S CA 0.275 58.281 58.200 -0.323 0.000 1.043 394 S CB 1.519 64.491 63.200 -0.379 0.000 0.887 394 S HN 0.546 nan 8.310 nan 0.000 0.516 395 K N 1.569 121.629 120.400 -0.568 0.000 2.324 395 K HA 0.564 4.919 4.320 0.057 0.000 0.253 395 K C -1.723 174.485 176.600 -0.653 0.000 0.932 395 K CA -0.462 55.581 56.287 -0.406 0.000 0.799 395 K CB 0.771 33.155 32.500 -0.193 0.000 1.154 395 K HN 0.461 nan 8.250 nan 0.000 0.425 396 F N 2.299 122.274 119.950 0.041 0.000 2.529 396 F HA 0.375 4.921 4.527 0.031 0.000 0.320 396 F C -0.013 175.811 175.800 0.039 0.000 1.118 396 F CA -0.894 57.124 58.000 0.029 0.000 0.915 396 F CB 1.746 40.773 39.000 0.044 0.000 1.161 396 F HN 0.210 nan 8.300 nan 0.000 0.445 397 K N 4.513 125.012 120.400 0.165 0.000 2.262 397 K HA 0.482 4.836 4.320 0.057 0.000 0.282 397 K C -0.648 176.019 176.600 0.113 0.000 1.066 397 K CA -0.337 56.016 56.287 0.110 0.000 0.901 397 K CB 0.563 33.084 32.500 0.035 0.000 1.089 397 K HN 0.699 nan 8.250 nan 0.000 0.476 398 I N 5.523 126.178 120.570 0.141 0.000 2.421 398 I HA -0.046 4.158 4.170 0.057 0.000 0.291 398 I C 1.064 177.234 176.117 0.089 0.000 1.089 398 I CA -0.354 61.026 61.300 0.133 0.000 1.354 398 I CB 0.607 38.730 38.000 0.206 0.000 1.413 398 I HN 0.686 nan 8.210 nan 0.000 0.513 399 N N 4.864 123.582 118.700 0.031 0.000 2.290 399 N HA -0.031 4.743 4.740 0.057 0.000 0.179 399 N C 0.405 176.028 175.510 0.187 0.000 1.016 399 N CA 0.902 53.936 53.050 -0.026 0.000 0.871 399 N CB 0.160 38.473 38.487 -0.290 0.000 0.987 399 N HN 0.443 nan 8.380 nan 0.000 0.431 400 K N 0.218 120.723 120.400 0.176 0.000 2.583 400 K HA 0.386 4.740 4.320 0.057 0.000 0.260 400 K C -2.162 174.507 176.600 0.116 0.000 0.931 400 K CA -0.205 56.209 56.287 0.213 0.000 0.849 400 K CB 0.925 33.621 32.500 0.327 0.000 1.347 400 K HN -0.127 nan 8.250 nan 0.000 0.425 401 I N 3.316 123.943 120.570 0.094 0.000 2.406 401 I HA 0.425 4.629 4.170 0.057 0.000 0.290 401 I C -0.584 175.524 176.117 -0.015 0.000 0.999 401 I CA -0.796 60.525 61.300 0.034 0.000 1.124 401 I CB 1.914 39.964 38.000 0.083 0.000 1.289 401 I HN 0.524 nan 8.210 nan 0.000 0.441 402 D N 3.889 124.247 120.400 -0.070 0.000 2.340 402 D HA 0.457 5.131 4.640 0.057 0.000 0.240 402 D C -0.665 175.567 176.300 -0.114 0.000 1.001 402 D CA -0.188 53.766 54.000 -0.078 0.000 0.888 402 D CB 2.480 43.232 40.800 -0.080 0.000 1.310 402 D HN 0.537 nan 8.370 nan 0.000 0.474 403 S N 0.350 115.999 115.700 -0.084 0.000 2.578 403 S HA 0.778 5.283 4.470 0.057 0.000 0.301 403 S C -0.798 173.820 174.600 0.031 0.000 1.091 403 S CA -0.710 57.427 58.200 -0.105 0.000 1.032 403 S CB 1.436 64.556 63.200 -0.134 0.000 1.064 403 S HN 0.544 nan 8.310 nan 0.000 0.508 404 Y N -1.142 119.058 120.300 -0.168 0.000 2.609 404 Y HA 0.699 5.282 4.550 0.055 0.000 0.336 404 Y C -1.233 174.640 175.900 -0.045 0.000 1.129 404 Y CA -1.367 56.673 58.100 -0.099 0.000 1.040 404 Y CB 1.051 39.427 38.460 -0.140 0.000 1.310 404 Y HN 0.430 nan 8.280 nan 0.000 0.460 405 K N 2.346 122.777 120.400 0.052 0.000 2.227 405 K HA 0.187 4.542 4.320 0.057 0.000 0.280 405 K C -1.405 175.286 176.600 0.152 0.000 1.041 405 K CA -0.256 56.031 56.287 0.001 0.000 0.905 405 K CB 1.205 33.739 32.500 0.057 0.000 1.068 405 K HN 0.817 nan 8.250 nan 0.000 0.470 406 D N 2.456 122.867 120.400 0.018 0.000 2.477 406 D HA 0.307 4.981 4.640 0.057 0.000 0.239 406 D C 0.846 177.221 176.300 0.124 0.000 1.102 406 D CA 0.316 54.460 54.000 0.240 0.000 0.901 406 D CB 0.476 41.345 40.800 0.115 0.000 1.026 406 D HN 0.742 nan 8.370 nan 0.000 0.515 407 G N 3.457 112.318 108.800 0.102 0.000 2.574 407 G HA2 -0.404 3.590 3.960 0.057 0.000 0.301 407 G HA3 -0.404 3.590 3.960 0.057 0.000 0.301 407 G C 1.127 176.043 174.900 0.028 0.000 1.166 407 G CA 1.142 46.272 45.100 0.049 0.000 0.971 407 G HN 0.650 nan 8.290 nan 0.000 0.542 408 T N -1.004 113.561 114.554 0.018 0.000 3.037 408 T HA 0.472 4.856 4.350 0.057 0.000 0.251 408 T C 1.196 175.881 174.700 -0.025 0.000 1.079 408 T CA 0.820 62.919 62.100 -0.001 0.000 1.067 408 T CB 0.207 69.075 68.868 0.001 0.000 0.948 408 T HN 0.588 nan 8.240 nan 0.000 0.496 409 I N 3.560 124.109 120.570 -0.036 0.000 2.337 409 I HA 0.236 4.440 4.170 0.057 0.000 0.291 409 I C 0.236 176.266 176.117 -0.144 0.000 1.046 409 I CA -0.373 60.877 61.300 -0.084 0.000 1.324 409 I CB 0.157 38.109 38.000 -0.080 0.000 1.409 409 I HN 0.089 nan 8.210 nan 0.000 0.494 410 T N 7.875 122.342 114.554 -0.144 0.000 2.870 410 T HA 0.225 4.609 4.350 0.057 0.000 0.300 410 T C 0.416 174.947 174.700 -0.283 0.000 0.989 410 T CA -0.123 61.858 62.100 -0.199 0.000 1.139 410 T CB 0.716 69.524 68.868 -0.099 0.000 0.920 410 T HN 0.446 nan 8.240 nan 0.000 0.537 411 K N 2.258 122.320 120.400 -0.564 0.000 2.350 411 K HA 0.658 5.013 4.320 0.057 0.000 0.241 411 K C -0.905 175.333 176.600 -0.603 0.000 0.994 411 K CA -0.900 55.008 56.287 -0.631 0.000 0.839 411 K CB 1.943 33.923 32.500 -0.867 0.000 1.244 411 K HN 0.374 nan 8.250 nan 0.000 0.443 412 L N 2.470 123.378 121.223 -0.525 0.000 2.346 412 L HA 0.537 4.911 4.340 0.057 0.000 0.276 412 L C -0.610 176.085 176.870 -0.291 0.000 1.006 412 L CA -0.905 53.644 54.840 -0.485 0.000 0.817 412 L CB 1.409 42.946 42.059 -0.870 0.000 1.272 412 L HN 0.427 nan 8.230 nan 0.000 0.421 413 I N 3.295 123.729 120.570 -0.226 0.000 2.312 413 I HA 0.248 4.452 4.170 0.057 0.000 0.290 413 I C -0.352 175.662 176.117 -0.173 0.000 1.008 413 I CA -0.611 60.537 61.300 -0.253 0.000 1.226 413 I CB 1.675 39.440 38.000 -0.392 0.000 1.371 413 I HN 0.202 nan 8.210 nan 0.000 0.468 414 V N 5.190 125.021 119.914 -0.139 0.000 2.334 414 V HA 0.123 4.278 4.120 0.057 0.000 0.267 414 V C -0.002 176.068 176.094 -0.040 0.000 1.040 414 V CA -0.460 61.807 62.300 -0.055 0.000 0.866 414 V CB 1.168 32.982 31.823 -0.015 0.000 1.019 414 V HN 0.639 nan 8.190 nan 0.000 0.468 415 D N 5.006 125.399 120.400 -0.012 0.000 2.393 415 D HA 0.512 5.186 4.640 0.057 0.000 0.232 415 D C -0.008 176.289 176.300 -0.005 0.000 1.192 415 D CA 0.119 54.109 54.000 -0.016 0.000 0.882 415 D CB 1.199 42.010 40.800 0.019 0.000 1.038 415 D HN 0.661 nan 8.370 nan 0.000 0.499 416 A N 3.035 125.841 122.820 -0.023 0.000 2.380 416 A HA 0.749 5.104 4.320 0.057 0.000 0.315 416 A C -0.390 177.215 177.584 0.036 0.000 1.101 416 A CA -0.720 51.333 52.037 0.028 0.000 0.771 416 A CB 1.668 20.689 19.000 0.036 0.000 1.287 416 A HN 0.423 nan 8.150 nan 0.000 0.436 417 T N 1.784 116.388 114.554 0.084 0.000 2.812 417 T HA 0.443 4.827 4.350 0.057 0.000 0.282 417 T C -0.416 174.367 174.700 0.138 0.000 0.990 417 T CA -0.310 61.832 62.100 0.070 0.000 0.960 417 T CB 1.029 69.890 68.868 -0.011 0.000 0.948 417 T HN 0.670 nan 8.240 nan 0.000 0.438 418 L N 5.525 126.834 121.223 0.143 0.000 2.462 418 L HA 0.407 4.781 4.340 0.057 0.000 0.272 418 L C 0.001 176.810 176.870 -0.102 0.000 1.166 418 L CA 0.048 54.866 54.840 -0.038 0.000 0.880 418 L CB -0.092 41.945 42.059 -0.037 0.000 1.142 418 L HN 0.652 nan 8.230 nan 0.000 0.473 419 I N 5.280 125.745 120.570 -0.175 0.000 2.361 419 I HA 0.474 4.678 4.170 0.057 0.000 0.282 419 I C -2.294 173.733 176.117 -0.151 0.000 1.075 419 I CA -1.587 59.638 61.300 -0.125 0.000 1.205 419 I CB 0.228 38.174 38.000 -0.091 0.000 1.406 419 I HN 0.479 nan 8.210 nan 0.000 0.481 420 P HA 0.000 nan 4.420 nan 0.000 0.216 420 P CA 0.000 63.033 63.100 -0.112 0.000 0.800 420 P CB 0.000 31.650 31.700 -0.083 0.000 0.726