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 2i2x_1_M DATA FIRST_RESID 3 DATA SEQUENCE AKRYTSMAYA NADEMTFGVS KYPVKAGLDL EIGAGYTIPE INYAPRPEAG DATA SEQUENCE ASKEKLIKEY ERITTDVMER MVQVGFPAII LETEHVQQMS NNPSWGAEVA DATA SEQUENCE HAQKTIMEKY HDEYGIKCAL RHTIGDIREN REFLQLRGDK YSVFLEAFEQ DATA SEQUENCE CAENGADLLS VESMGGKEVF DYAVLRNDIP GLLYSIGCLG SIDMELIWTD DATA SEQUENCE ISKIAKKTGT ISAGDTDCAQ ANTAMFIGGG LLNKNLAHTI AVIARAISAP DATA SEQUENCE RSLVAYEAGA VGPGKDCGYE NIIVKAITGM PMTMEGKTST CAHSDVMGNL DATA SEQUENCE VMQCCDCWSN ESVEYHGEFG GTTVQCWSET LAYDCALMNT ALETKNDKVL DATA SEQUENCE RDLMMLSDRY RDPQAYMLAY DNAYRVGQSI VKDGDNIYLR AKNAAIECCN DATA SEQUENCE IIEEGAAGKL ELSRFETKAL ADAKAALEAL PDDMDKFMDD CLTKYKSEVK DATA SEQUENCE VFKPENYGF 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.575 177.584 -0.016 0.000 1.274 3 A CA 0.000 52.045 52.037 0.013 0.000 0.836 3 A CB 0.000 19.008 19.000 0.014 0.000 0.831 4 K N 2.723 123.094 120.400 -0.048 0.000 2.389 4 K HA 0.503 4.823 4.320 0.001 0.000 0.261 4 K C -0.632 175.866 176.600 -0.169 0.000 1.014 4 K CA -0.465 55.759 56.287 -0.106 0.000 0.920 4 K CB 0.339 32.756 32.500 -0.138 0.000 1.149 4 K HN 0.491 nan 8.250 nan 0.000 0.444 5 R N 3.368 123.799 120.500 -0.115 0.000 2.410 5 R HA 0.236 4.577 4.340 0.001 0.000 0.288 5 R C -0.352 175.873 176.300 -0.125 0.000 1.051 5 R CA -0.710 55.349 56.100 -0.068 0.000 1.021 5 R CB 0.507 30.815 30.300 0.013 0.000 1.032 5 R HN 0.419 nan 8.270 nan 0.000 0.481 6 Y N 0.753 121.057 120.300 0.007 0.000 2.377 6 Y HA 0.025 4.575 4.550 0.001 0.000 0.330 6 Y C 1.556 177.454 175.900 -0.004 0.000 1.108 6 Y CA 0.433 58.533 58.100 0.001 0.000 1.308 6 Y CB 1.213 39.672 38.460 -0.001 0.000 1.216 6 Y HN 0.669 nan 8.280 nan 0.000 0.518 7 T N -2.672 111.955 114.554 0.121 0.000 3.043 7 T HA 0.296 4.646 4.350 0.001 0.000 0.272 7 T C 0.002 174.741 174.700 0.066 0.000 0.990 7 T CA 0.070 62.211 62.100 0.070 0.000 0.897 7 T CB -0.197 68.691 68.868 0.032 0.000 1.111 7 T HN 0.476 nan 8.240 nan 0.000 0.529 8 S N 0.748 116.509 115.700 0.102 0.000 2.625 8 S HA 0.777 5.248 4.470 0.001 0.000 0.271 8 S C -1.023 173.625 174.600 0.081 0.000 1.161 8 S CA -1.199 57.046 58.200 0.075 0.000 0.820 8 S CB 1.367 64.611 63.200 0.073 0.000 1.137 8 S HN 0.065 nan 8.310 nan 0.000 0.470 9 M N 1.751 121.375 119.600 0.040 0.000 2.233 9 M HA 0.470 4.950 4.480 0.001 0.000 0.355 9 M C 1.336 177.688 176.300 0.087 0.000 1.191 9 M CA -0.567 54.745 55.300 0.020 0.000 1.101 9 M CB 0.919 33.496 32.600 -0.038 0.000 1.592 9 M HN 1.045 nan 8.290 nan 0.000 0.461 10 A N 3.373 126.232 122.820 0.066 0.000 1.969 10 A HA -0.062 4.258 4.320 0.001 0.000 0.218 10 A C 0.281 177.787 177.584 -0.131 0.000 1.169 10 A CA 1.289 53.314 52.037 -0.019 0.000 0.635 10 A CB -0.217 18.732 19.000 -0.084 0.000 0.810 10 A HN 0.702 nan 8.150 nan 0.000 0.445 11 Y N -1.791 118.571 120.300 0.102 0.000 2.323 11 Y HA 0.486 5.036 4.550 0.001 0.000 0.331 11 Y C 1.401 177.405 175.900 0.173 0.000 1.092 11 Y CA -0.300 57.867 58.100 0.110 0.000 1.150 11 Y CB 1.400 39.946 38.460 0.142 0.000 1.200 11 Y HN 0.115 nan 8.280 nan 0.000 0.472 12 A N 2.885 125.832 122.820 0.213 0.000 2.019 12 A HA -0.097 4.224 4.320 0.001 0.000 0.219 12 A C 0.170 177.813 177.584 0.098 0.000 1.164 12 A CA 1.861 53.983 52.037 0.142 0.000 0.644 12 A CB -0.770 18.267 19.000 0.061 0.000 0.805 12 A HN 0.912 nan 8.150 nan 0.000 0.449 13 N N -5.355 113.283 118.700 -0.103 0.000 3.185 13 N HA 0.468 5.208 4.740 0.001 0.000 0.238 13 N C 0.170 175.188 175.510 -0.820 0.000 1.451 13 N CA -0.001 52.686 53.050 -0.605 0.000 0.888 13 N CB 0.498 38.813 38.487 -0.287 0.000 1.413 13 N HN 0.079 nan 8.380 nan 0.000 0.511 14 A N -0.019 122.189 122.820 -1.019 0.000 1.908 14 A HA -0.195 4.126 4.320 0.001 0.000 0.218 14 A C 1.550 179.033 177.584 -0.169 0.000 1.181 14 A CA 2.308 54.051 52.037 -0.489 0.000 0.627 14 A CB -1.257 17.600 19.000 -0.238 0.000 0.818 14 A HN 0.877 nan 8.150 nan 0.000 0.445 15 D N -0.647 119.673 120.400 -0.134 0.000 2.265 15 D HA -0.146 4.494 4.640 0.001 0.000 0.208 15 D C 1.788 177.986 176.300 -0.171 0.000 0.977 15 D CA 1.316 55.263 54.000 -0.088 0.000 0.871 15 D CB -0.127 40.632 40.800 -0.070 0.000 0.925 15 D HN 0.641 nan 8.370 nan 0.000 0.485 16 E N -1.028 119.067 120.200 -0.176 0.000 2.274 16 E HA -0.030 4.321 4.350 0.001 0.000 0.194 16 E C 0.280 176.741 176.600 -0.233 0.000 0.996 16 E CA 0.259 56.590 56.400 -0.114 0.000 0.840 16 E CB 0.132 29.871 29.700 0.065 0.000 0.772 16 E HN 0.433 nan 8.360 nan 0.000 0.491 17 M N 0.118 119.428 119.600 -0.484 0.000 2.235 17 M HA 0.181 4.661 4.480 0.001 0.000 0.351 17 M C 0.176 176.147 176.300 -0.547 0.000 1.178 17 M CA 0.374 55.267 55.300 -0.677 0.000 1.143 17 M CB 1.705 33.837 32.600 -0.781 0.000 1.530 17 M HN -0.204 nan 8.290 nan 0.000 0.461 18 T N 1.657 115.940 114.554 -0.452 0.000 2.762 18 T HA 0.649 4.999 4.350 0.001 0.000 0.301 18 T C -1.456 173.022 174.700 -0.370 0.000 1.299 18 T CA -0.794 60.990 62.100 -0.525 0.000 1.005 18 T CB 0.888 69.406 68.868 -0.585 0.000 1.377 18 T HN 0.472 nan 8.240 nan 0.000 0.504 19 F N 0.513 120.352 119.950 -0.184 0.000 2.382 19 F HA 0.600 5.128 4.527 0.001 0.000 0.331 19 F C 1.474 177.212 175.800 -0.104 0.000 1.121 19 F CA 0.138 58.050 58.000 -0.148 0.000 1.183 19 F CB 0.153 39.052 39.000 -0.168 0.000 1.207 19 F HN 0.842 nan 8.300 nan 0.000 0.555 20 G N 0.781 109.689 108.800 0.179 0.000 2.220 20 G HA2 -0.248 3.712 3.960 0.001 0.000 0.269 20 G HA3 -0.248 3.712 3.960 0.001 0.000 0.269 20 G C -0.248 174.652 174.900 -0.001 0.000 0.977 20 G CA 0.290 45.445 45.100 0.092 0.000 0.634 20 G HN 1.610 nan 8.290 nan 0.000 0.539 21 V N -0.066 119.837 119.914 -0.018 0.000 2.588 21 V HA 0.921 5.041 4.120 0.001 0.000 0.304 21 V C -0.179 175.911 176.094 -0.007 0.000 1.042 21 V CA 0.515 62.794 62.300 -0.034 0.000 0.877 21 V CB 2.117 33.914 31.823 -0.043 0.000 0.996 21 V HN 1.012 nan 8.190 nan 0.000 0.425 22 S N 4.297 119.990 115.700 -0.012 0.000 2.671 22 S HA 0.511 4.982 4.470 0.001 0.000 0.299 22 S C 0.514 175.046 174.600 -0.112 0.000 1.116 22 S CA -0.675 57.533 58.200 0.014 0.000 0.912 22 S CB 1.948 65.162 63.200 0.023 0.000 1.130 22 S HN 0.917 nan 8.310 nan 0.000 0.501 23 K N -0.485 119.740 120.400 -0.293 0.000 2.057 23 K HA -0.061 4.260 4.320 0.001 0.000 0.207 23 K C -0.600 175.613 176.600 -0.645 0.000 1.049 23 K CA 1.453 57.360 56.287 -0.633 0.000 0.931 23 K CB -0.124 31.719 32.500 -1.095 0.000 0.714 23 K HN 0.652 nan 8.250 nan 0.000 0.440 24 Y N 1.134 121.388 120.300 -0.075 0.000 2.919 24 Y HA 0.331 4.882 4.550 0.001 0.000 0.341 24 Y C -2.398 173.484 175.900 -0.030 0.000 1.045 24 Y CA -3.355 54.719 58.100 -0.044 0.000 1.218 24 Y CB 0.566 39.007 38.460 -0.032 0.000 1.137 24 Y HN 0.042 nan 8.280 nan 0.000 0.577 25 P HA 0.064 nan 4.420 nan 0.000 0.269 25 P C -0.397 176.931 177.300 0.046 0.000 1.209 25 P CA -0.081 63.036 63.100 0.028 0.000 0.776 25 P CB 1.151 32.849 31.700 -0.003 0.000 0.876 26 V N 3.636 123.564 119.914 0.024 0.000 2.435 26 V HA 0.288 4.408 4.120 0.001 0.000 0.290 26 V C 0.330 176.436 176.094 0.021 0.000 1.030 26 V CA -0.445 61.874 62.300 0.032 0.000 0.881 26 V CB 1.357 33.202 31.823 0.037 0.000 0.983 26 V HN 0.430 nan 8.190 nan 0.000 0.445 27 K N 3.178 123.596 120.400 0.030 0.000 2.185 27 K HA 0.865 5.185 4.320 0.001 0.000 0.269 27 K C -0.448 176.170 176.600 0.030 0.000 0.987 27 K CA -0.198 56.108 56.287 0.031 0.000 0.865 27 K CB 1.932 34.454 32.500 0.036 0.000 1.090 27 K HN 0.893 nan 8.250 nan 0.000 0.450 28 A N 1.808 124.645 122.820 0.028 0.000 2.601 28 A HA 0.764 5.085 4.320 0.001 0.000 0.291 28 A C -0.073 177.518 177.584 0.011 0.000 1.075 28 A CA -0.163 51.887 52.037 0.023 0.000 0.671 28 A CB 0.814 19.831 19.000 0.028 0.000 1.277 28 A HN 0.803 nan 8.150 nan 0.000 0.417 29 G N -0.670 108.129 108.800 -0.001 0.000 2.574 29 G HA2 -0.119 3.842 3.960 0.001 0.000 0.282 29 G HA3 -0.119 3.842 3.960 0.001 0.000 0.282 29 G C 0.043 174.901 174.900 -0.070 0.000 1.257 29 G CA 0.259 45.343 45.100 -0.027 0.000 0.956 29 G HN 1.566 nan 8.290 nan 0.000 0.560 30 L N 0.926 122.061 121.223 -0.147 0.000 2.375 30 L HA 0.370 4.710 4.340 0.001 0.000 0.276 30 L C 0.946 177.660 176.870 -0.259 0.000 1.162 30 L CA 1.003 55.632 54.840 -0.352 0.000 0.991 30 L CB 0.229 41.868 42.059 -0.700 0.000 1.315 30 L HN 0.820 nan 8.230 nan 0.000 0.431 31 D N 1.018 121.374 120.400 -0.074 0.000 3.076 31 D HA -0.223 4.417 4.640 0.001 0.000 0.218 31 D C -0.322 176.032 176.300 0.091 0.000 1.156 31 D CA 0.781 54.812 54.000 0.051 0.000 0.921 31 D CB -0.539 40.357 40.800 0.161 0.000 1.113 31 D HN 0.267 nan 8.370 nan 0.000 0.418 32 L N 1.018 122.283 121.223 0.070 0.000 2.334 32 L HA 0.502 4.843 4.340 0.001 0.000 0.277 32 L C -0.085 176.848 176.870 0.105 0.000 1.075 32 L CA 0.080 54.995 54.840 0.124 0.000 0.804 32 L CB 1.190 43.305 42.059 0.093 0.000 1.174 32 L HN 0.011 nan 8.230 nan 0.000 0.438 33 E N 5.498 125.776 120.200 0.131 0.000 2.210 33 E HA 0.431 4.781 4.350 0.001 0.000 0.266 33 E C -1.195 175.291 176.600 -0.189 0.000 0.883 33 E CA -0.537 55.864 56.400 0.002 0.000 0.761 33 E CB 2.259 31.984 29.700 0.041 0.000 1.156 33 E HN 0.482 nan 8.360 nan 0.000 0.412 34 I N 1.206 121.699 120.570 -0.129 0.000 2.354 34 I HA 0.335 4.506 4.170 0.001 0.000 0.292 34 I C 1.032 177.064 176.117 -0.142 0.000 0.989 34 I CA -0.056 61.151 61.300 -0.156 0.000 1.188 34 I CB 1.541 39.507 38.000 -0.057 0.000 1.342 34 I HN 0.857 nan 8.210 nan 0.000 0.457 35 G N 4.517 113.208 108.800 -0.182 0.000 2.147 35 G HA2 -0.227 3.734 3.960 0.001 0.000 0.244 35 G HA3 -0.227 3.734 3.960 0.001 0.000 0.244 35 G C 0.492 175.320 174.900 -0.119 0.000 1.005 35 G CA 0.179 45.211 45.100 -0.113 0.000 0.713 35 G HN 0.900 nan 8.290 nan 0.000 0.515 36 A N -0.404 122.292 122.820 -0.207 0.000 2.545 36 A HA 0.711 5.031 4.320 0.001 0.000 0.277 36 A C 1.923 179.487 177.584 -0.032 0.000 1.301 36 A CA 1.246 53.214 52.037 -0.114 0.000 0.935 36 A CB -0.269 18.675 19.000 -0.094 0.000 1.093 36 A HN 2.336 nan 8.150 nan 0.000 0.519 37 G N -1.114 107.667 108.800 -0.032 0.000 2.148 37 G HA2 -0.149 3.811 3.960 0.001 0.000 0.203 37 G HA3 -0.149 3.811 3.960 0.001 0.000 0.203 37 G C -0.191 174.840 174.900 0.218 0.000 0.993 37 G CA 0.253 45.404 45.100 0.086 0.000 0.661 37 G HN 1.701 nan 8.290 nan 0.000 0.518 38 Y N -0.981 119.352 120.300 0.054 0.000 2.558 38 Y HA 0.732 5.282 4.550 0.001 0.000 0.333 38 Y C -0.038 175.898 175.900 0.059 0.000 1.125 38 Y CA -0.988 57.149 58.100 0.062 0.000 1.039 38 Y CB 0.451 38.942 38.460 0.051 0.000 1.331 38 Y HN 0.560 nan 8.280 nan 0.000 0.456 39 T N 1.010 115.676 114.554 0.187 0.000 2.918 39 T HA 0.807 5.158 4.350 0.001 0.000 0.283 39 T C -0.511 174.282 174.700 0.155 0.000 1.001 39 T CA -0.518 61.636 62.100 0.089 0.000 1.041 39 T CB 1.231 70.103 68.868 0.007 0.000 1.028 39 T HN 0.663 nan 8.240 nan 0.000 0.511 40 I N 2.531 123.166 120.570 0.108 0.000 2.569 40 I HA 0.402 4.573 4.170 0.001 0.000 0.290 40 I C -2.479 173.699 176.117 0.102 0.000 1.088 40 I CA -2.823 58.552 61.300 0.125 0.000 1.047 40 I CB 2.909 40.977 38.000 0.114 0.000 1.237 40 I HN 0.487 nan 8.210 nan 0.000 0.421 41 P HA 0.148 nan 4.420 nan 0.000 0.279 41 P C -1.115 176.205 177.300 0.033 0.000 1.239 41 P CA -0.207 62.926 63.100 0.054 0.000 0.789 41 P CB 1.166 32.840 31.700 -0.044 0.000 0.933 42 E N 2.652 122.858 120.200 0.011 0.000 2.235 42 E HA 0.368 4.718 4.350 0.001 0.000 0.252 42 E C -1.177 175.399 176.600 -0.040 0.000 0.886 42 E CA -0.939 55.456 56.400 -0.007 0.000 0.767 42 E CB 0.641 30.334 29.700 -0.011 0.000 1.205 42 E HN 0.253 nan 8.360 nan 0.000 0.421 43 I N 4.426 125.003 120.570 0.011 0.000 2.395 43 I HA 0.251 4.422 4.170 0.001 0.000 0.289 43 I C -0.692 175.410 176.117 -0.025 0.000 1.023 43 I CA -0.047 61.281 61.300 0.046 0.000 1.350 43 I CB 0.534 38.626 38.000 0.152 0.000 1.409 43 I HN 0.512 nan 8.210 nan 0.000 0.507 44 N N 6.328 124.949 118.700 -0.133 0.000 2.402 44 N HA 0.601 5.341 4.740 0.001 0.000 0.294 44 N C -1.697 173.677 175.510 -0.227 0.000 1.203 44 N CA -0.296 52.508 53.050 -0.410 0.000 0.838 44 N CB 2.153 40.454 38.487 -0.311 0.000 1.306 44 N HN 0.543 nan 8.380 nan 0.000 0.510 45 Y N -2.475 117.815 120.300 -0.016 0.000 2.732 45 Y HA 0.645 5.196 4.550 0.001 0.000 0.342 45 Y C -1.802 174.115 175.900 0.027 0.000 1.203 45 Y CA -1.478 56.623 58.100 0.002 0.000 1.092 45 Y CB 0.608 39.087 38.460 0.032 0.000 1.345 45 Y HN 0.499 nan 8.280 nan 0.000 0.458 46 A N 2.295 125.251 122.820 0.227 0.000 2.381 46 A HA 0.829 5.149 4.320 0.001 0.000 0.299 46 A C -3.118 174.520 177.584 0.089 0.000 1.049 46 A CA -2.052 50.072 52.037 0.144 0.000 0.715 46 A CB 1.486 20.527 19.000 0.069 0.000 1.222 46 A HN 0.492 nan 8.150 nan 0.000 0.428 47 P HA 0.134 nan 4.420 nan 0.000 0.269 47 P C -0.222 177.083 177.300 0.009 0.000 1.215 47 P CA 0.011 63.044 63.100 -0.111 0.000 0.780 47 P CB 0.595 32.130 31.700 -0.274 0.000 0.898 48 R N 2.779 123.306 120.500 0.045 0.000 2.784 48 R HA 0.055 4.395 4.340 0.001 0.000 0.266 48 R C -1.114 175.209 176.300 0.038 0.000 1.044 48 R CA -0.903 55.234 56.100 0.063 0.000 1.151 48 R CB -0.612 29.735 30.300 0.080 0.000 1.037 48 R HN 0.394 nan 8.270 nan 0.000 0.478 49 P HA -0.137 nan 4.420 nan 0.000 0.217 49 P C 0.224 177.544 177.300 0.032 0.000 1.150 49 P CA 1.202 64.323 63.100 0.035 0.000 0.832 49 P CB 0.253 31.973 31.700 0.033 0.000 0.787 50 E N 0.029 120.247 120.200 0.029 0.000 2.209 50 E HA -0.125 4.225 4.350 0.001 0.000 0.196 50 E C 2.038 178.651 176.600 0.021 0.000 0.993 50 E CA 1.398 57.813 56.400 0.025 0.000 0.819 50 E CB -1.120 28.593 29.700 0.023 0.000 0.745 50 E HN 0.215 nan 8.360 nan 0.000 0.477 51 A N 0.497 123.324 122.820 0.012 0.000 2.168 51 A HA 0.069 4.389 4.320 0.001 0.000 0.215 51 A C 2.164 179.760 177.584 0.019 0.000 1.152 51 A CA 1.086 53.119 52.037 -0.007 0.000 0.716 51 A CB -0.583 18.383 19.000 -0.057 0.000 0.794 51 A HN 0.305 nan 8.150 nan 0.000 0.465 52 G N -1.182 107.646 108.800 0.046 0.000 2.920 52 G HA2 0.274 4.235 3.960 0.001 0.000 0.208 52 G HA3 0.274 4.235 3.960 0.001 0.000 0.208 52 G C 1.263 176.231 174.900 0.114 0.000 1.159 52 G CA 0.883 46.038 45.100 0.093 0.000 0.784 52 G HN 0.602 nan 8.290 nan 0.000 0.535 53 A N 0.856 123.722 122.820 0.077 0.000 1.832 53 A HA 0.293 4.613 4.320 0.001 0.000 0.214 53 A C 1.886 179.531 177.584 0.101 0.000 1.204 53 A CA 1.567 53.650 52.037 0.077 0.000 0.606 53 A CB -0.523 18.502 19.000 0.043 0.000 0.849 53 A HN 0.704 nan 8.150 nan 0.000 0.445 54 S N -2.153 113.569 115.700 0.036 0.000 2.704 54 S HA 0.468 4.939 4.470 0.001 0.000 0.305 54 S C 0.562 175.034 174.600 -0.213 0.000 1.107 54 S CA -0.061 58.115 58.200 -0.041 0.000 0.993 54 S CB 1.744 64.900 63.200 -0.073 0.000 1.110 54 S HN 0.394 nan 8.310 nan 0.000 0.534 55 K N 0.204 120.230 120.400 -0.623 0.000 2.148 55 K HA -0.103 4.217 4.320 0.001 0.000 0.204 55 K C 1.372 177.721 176.600 -0.420 0.000 1.050 55 K CA 1.511 57.236 56.287 -0.938 0.000 0.942 55 K CB -0.261 31.247 32.500 -1.654 0.000 0.724 55 K HN 0.654 nan 8.250 nan 0.000 0.446 56 E N 0.802 120.827 120.200 -0.292 0.000 2.072 56 E HA -0.117 4.234 4.350 0.001 0.000 0.191 56 E C 1.706 178.244 176.600 -0.104 0.000 0.985 56 E CA 1.316 57.616 56.400 -0.166 0.000 0.801 56 E CB 0.097 29.723 29.700 -0.124 0.000 0.750 56 E HN 0.237 nan 8.360 nan 0.000 0.452 57 K N -0.245 120.100 120.400 -0.091 0.000 2.217 57 K HA -0.061 4.259 4.320 0.001 0.000 0.202 57 K C 1.870 178.438 176.600 -0.054 0.000 1.051 57 K CA 0.486 56.741 56.287 -0.054 0.000 0.952 57 K CB -0.009 32.472 32.500 -0.033 0.000 0.736 57 K HN 0.034 nan 8.250 nan 0.000 0.453 58 L N 0.993 122.187 121.223 -0.049 0.000 2.068 58 L HA -0.029 4.312 4.340 0.001 0.000 0.204 58 L C 1.865 178.775 176.870 0.067 0.000 1.076 58 L CA 1.236 56.075 54.840 -0.003 0.000 0.753 58 L CB -0.108 42.002 42.059 0.086 0.000 0.910 58 L HN 0.081 nan 8.230 nan 0.000 0.439 59 I N -0.433 120.163 120.570 0.045 0.000 2.151 59 I HA -0.359 3.811 4.170 0.001 0.000 0.243 59 I C 2.496 178.639 176.117 0.044 0.000 1.080 59 I CA 1.442 62.787 61.300 0.075 0.000 1.339 59 I CB -0.344 37.649 38.000 -0.012 0.000 1.039 59 I HN 0.217 nan 8.210 nan 0.000 0.409 60 K N 1.244 121.634 120.400 -0.016 0.000 2.032 60 K HA -0.265 4.055 4.320 0.001 0.000 0.209 60 K C 1.942 178.494 176.600 -0.079 0.000 1.048 60 K CA 1.855 58.122 56.287 -0.033 0.000 0.927 60 K CB -0.261 32.219 32.500 -0.033 0.000 0.712 60 K HN 0.228 nan 8.250 nan 0.000 0.441 61 E N -0.959 119.159 120.200 -0.138 0.000 2.058 61 E HA -0.193 4.158 4.350 0.001 0.000 0.194 61 E C 1.740 178.088 176.600 -0.419 0.000 0.997 61 E CA 1.541 57.771 56.400 -0.283 0.000 0.801 61 E CB -0.342 29.165 29.700 -0.321 0.000 0.746 61 E HN 0.433 nan 8.360 nan 0.000 0.450 62 Y N 0.966 121.156 120.300 -0.183 0.000 2.333 62 Y HA -0.105 4.445 4.550 0.001 0.000 0.290 62 Y C 2.064 177.835 175.900 -0.214 0.000 1.144 62 Y CA 1.405 59.380 58.100 -0.209 0.000 1.228 62 Y CB -0.101 38.311 38.460 -0.080 0.000 0.985 62 Y HN 0.193 nan 8.280 nan 0.000 0.542 63 E N -0.446 119.739 120.200 -0.025 0.000 2.076 63 E HA -0.139 4.212 4.350 0.001 0.000 0.190 63 E C 2.248 178.792 176.600 -0.094 0.000 0.979 63 E CA 0.562 56.943 56.400 -0.032 0.000 0.807 63 E CB -0.071 29.629 29.700 0.001 0.000 0.761 63 E HN 0.443 nan 8.360 nan 0.000 0.454 64 R N 0.633 121.034 120.500 -0.165 0.000 2.070 64 R HA -0.124 4.217 4.340 0.001 0.000 0.233 64 R C 2.468 178.576 176.300 -0.321 0.000 1.137 64 R CA 1.240 57.231 56.100 -0.182 0.000 0.945 64 R CB -0.425 29.764 30.300 -0.185 0.000 0.845 64 R HN 0.173 nan 8.270 nan 0.000 0.430 65 I N 0.414 120.606 120.570 -0.631 0.000 2.118 65 I HA -0.328 3.843 4.170 0.001 0.000 0.241 65 I C 2.184 178.074 176.117 -0.378 0.000 1.070 65 I CA 1.719 62.603 61.300 -0.694 0.000 1.327 65 I CB -0.595 36.855 38.000 -0.917 0.000 1.034 65 I HN 0.258 nan 8.210 nan 0.000 0.405 66 T N -0.197 114.194 114.554 -0.273 0.000 2.708 66 T HA -0.163 4.187 4.350 0.001 0.000 0.266 66 T C 1.878 176.500 174.700 -0.130 0.000 1.037 66 T CA 2.021 64.027 62.100 -0.157 0.000 1.146 66 T CB -0.519 68.310 68.868 -0.066 0.000 0.865 66 T HN 0.388 nan 8.240 nan 0.000 0.435 67 T N 2.207 116.716 114.554 -0.075 0.000 2.708 67 T HA -0.136 4.215 4.350 0.001 0.000 0.266 67 T C 1.729 176.394 174.700 -0.059 0.000 1.037 67 T CA 1.444 63.534 62.100 -0.017 0.000 1.146 67 T CB -0.600 68.319 68.868 0.085 0.000 0.865 67 T HN 0.319 nan 8.240 nan 0.000 0.435 68 D N 0.776 121.161 120.400 -0.025 0.000 2.133 68 D HA -0.087 4.554 4.640 0.001 0.000 0.195 68 D C 2.237 178.522 176.300 -0.025 0.000 0.997 68 D CA 0.706 54.718 54.000 0.019 0.000 0.840 68 D CB -0.666 40.201 40.800 0.112 0.000 0.947 68 D HN 0.212 nan 8.370 nan 0.000 0.452 69 V N 0.858 120.729 119.914 -0.071 0.000 2.244 69 V HA -0.246 3.875 4.120 0.001 0.000 0.244 69 V C 2.463 178.473 176.094 -0.140 0.000 1.042 69 V CA 1.331 63.592 62.300 -0.064 0.000 1.006 69 V CB -0.385 31.407 31.823 -0.052 0.000 0.641 69 V HN 0.178 nan 8.190 nan 0.000 0.446 70 M N -0.142 119.276 119.600 -0.302 0.000 2.106 70 M HA -0.201 4.280 4.480 0.001 0.000 0.259 70 M C 2.201 178.175 176.300 -0.543 0.000 1.068 70 M CA 1.978 56.938 55.300 -0.566 0.000 1.100 70 M CB -1.347 30.543 32.600 -1.183 0.000 1.351 70 M HN 0.483 nan 8.290 nan 0.000 0.404 71 E N 0.470 120.428 120.200 -0.404 0.000 2.051 71 E HA -0.210 4.141 4.350 0.001 0.000 0.192 71 E C 2.087 178.665 176.600 -0.038 0.000 0.991 71 E CA 1.584 57.943 56.400 -0.069 0.000 0.799 71 E CB -0.141 29.603 29.700 0.073 0.000 0.748 71 E HN 0.255 nan 8.360 nan 0.000 0.449 72 R N -0.363 120.122 120.500 -0.024 0.000 2.081 72 R HA -0.055 4.285 4.340 0.001 0.000 0.235 72 R C 2.098 178.431 176.300 0.055 0.000 1.131 72 R CA 1.789 57.907 56.100 0.030 0.000 0.960 72 R CB -0.406 29.931 30.300 0.061 0.000 0.856 72 R HN 0.241 nan 8.270 nan 0.000 0.436 73 M N 0.354 119.987 119.600 0.054 0.000 2.065 73 M HA -0.138 4.343 4.480 0.001 0.000 0.259 73 M C 2.281 178.593 176.300 0.019 0.000 1.069 73 M CA 2.013 57.407 55.300 0.158 0.000 1.110 73 M CB -1.271 31.380 32.600 0.086 0.000 1.328 73 M HN 0.269 nan 8.290 nan 0.000 0.405 74 V N -1.689 118.158 119.914 -0.112 0.000 2.626 74 V HA -0.175 3.945 4.120 0.001 0.000 0.252 74 V C 2.117 178.072 176.094 -0.233 0.000 1.067 74 V CA 1.293 63.438 62.300 -0.258 0.000 1.081 74 V CB -1.017 30.435 31.823 -0.618 0.000 0.686 74 V HN 0.403 nan 8.190 nan 0.000 0.468 75 Q N 0.365 120.076 119.800 -0.149 0.000 2.297 75 Q HA 0.055 4.395 4.340 0.001 0.000 0.204 75 Q C 2.169 178.077 176.000 -0.152 0.000 0.962 75 Q CA 1.644 57.380 55.803 -0.111 0.000 0.879 75 Q CB 0.220 28.933 28.738 -0.042 0.000 0.947 75 Q HN 0.716 nan 8.270 nan 0.000 0.462 76 V N -1.581 118.181 119.914 -0.253 0.000 3.661 76 V HA 0.222 4.342 4.120 0.001 0.000 0.271 76 V C 1.072 176.741 176.094 -0.708 0.000 1.315 76 V CA 0.718 62.748 62.300 -0.450 0.000 1.072 76 V CB 0.655 32.179 31.823 -0.499 0.000 0.830 76 V HN 0.383 nan 8.190 nan 0.000 0.443 77 G N 0.680 109.150 108.800 -0.550 0.000 2.140 77 G HA2 -0.230 3.731 3.960 0.001 0.000 0.211 77 G HA3 -0.230 3.731 3.960 0.001 0.000 0.211 77 G C -0.255 174.399 174.900 -0.410 0.000 1.013 77 G CA -0.491 44.361 45.100 -0.413 0.000 0.705 77 G HN 0.288 nan 8.290 nan 0.000 0.508 78 F N 0.651 120.527 119.950 -0.125 0.000 2.456 78 F HA 0.399 4.926 4.527 0.001 0.000 0.358 78 F C 0.006 175.763 175.800 -0.071 0.000 1.095 78 F CA -1.722 56.209 58.000 -0.115 0.000 1.216 78 F CB 0.964 39.891 39.000 -0.123 0.000 1.125 78 F HN -0.052 nan 8.300 nan 0.000 0.549 79 P HA 0.104 nan 4.420 nan 0.000 0.227 79 P C -0.330 177.013 177.300 0.072 0.000 1.161 79 P CA 0.735 63.863 63.100 0.046 0.000 0.788 79 P CB 0.512 32.190 31.700 -0.037 0.000 0.822 80 A N -0.376 122.507 122.820 0.105 0.000 2.574 80 A HA 0.745 5.065 4.320 0.001 0.000 0.297 80 A C -1.409 176.235 177.584 0.099 0.000 1.062 80 A CA -0.549 51.560 52.037 0.120 0.000 0.686 80 A CB 1.599 20.707 19.000 0.180 0.000 1.285 80 A HN 0.002 nan 8.150 nan 0.000 0.403 81 I N 1.573 122.198 120.570 0.091 0.000 2.787 81 I HA 0.482 4.653 4.170 0.001 0.000 0.294 81 I C -1.853 174.301 176.117 0.062 0.000 1.365 81 I CA -0.595 60.740 61.300 0.059 0.000 1.029 81 I CB 1.942 39.963 38.000 0.034 0.000 1.313 81 I HN 0.698 nan 8.210 nan 0.000 0.431 82 I N 6.653 127.256 120.570 0.055 0.000 2.474 82 I HA 0.374 4.545 4.170 0.001 0.000 0.294 82 I C -1.014 175.142 176.117 0.065 0.000 1.005 82 I CA -0.776 60.558 61.300 0.056 0.000 1.113 82 I CB 2.014 40.042 38.000 0.047 0.000 1.289 82 I HN 0.299 nan 8.210 nan 0.000 0.436 83 L N 6.172 127.449 121.223 0.090 0.000 2.296 83 L HA 0.432 4.772 4.340 0.001 0.000 0.286 83 L C -0.034 176.891 176.870 0.092 0.000 1.023 83 L CA -0.096 54.837 54.840 0.155 0.000 0.812 83 L CB 1.288 43.476 42.059 0.216 0.000 1.223 83 L HN 0.525 nan 8.230 nan 0.000 0.421 84 E N 1.650 121.829 120.200 -0.034 0.000 2.158 84 E HA 0.442 4.792 4.350 0.001 0.000 0.271 84 E C -1.231 175.115 176.600 -0.425 0.000 0.911 84 E CA -0.520 55.779 56.400 -0.169 0.000 0.767 84 E CB 1.260 30.852 29.700 -0.181 0.000 1.120 84 E HN 0.527 nan 8.360 nan 0.000 0.405 85 T N 4.461 118.826 114.554 -0.316 0.000 2.788 85 T HA 0.215 4.565 4.350 0.001 0.000 0.296 85 T C -0.667 173.823 174.700 -0.351 0.000 1.009 85 T CA -0.597 61.268 62.100 -0.393 0.000 0.949 85 T CB 0.828 69.344 68.868 -0.588 0.000 0.946 85 T HN 0.413 nan 8.240 nan 0.000 0.453 86 E N 2.796 122.855 120.200 -0.234 0.000 2.152 86 E HA 0.113 4.464 4.350 0.001 0.000 0.285 86 E C -0.000 176.609 176.600 0.015 0.000 1.043 86 E CA -0.461 55.869 56.400 -0.117 0.000 0.839 86 E CB 0.634 30.275 29.700 -0.098 0.000 1.069 86 E HN 0.636 nan 8.360 nan 0.000 0.399 87 H N 1.398 120.371 119.070 -0.162 0.000 3.094 87 H HA -0.021 4.535 4.556 0.001 0.000 0.320 87 H C 0.560 175.880 175.328 -0.014 0.000 1.000 87 H CA -0.499 55.494 56.048 -0.092 0.000 1.413 87 H CB 0.508 30.206 29.762 -0.106 0.000 1.405 87 H HN 0.293 nan 8.280 nan 0.000 0.586 88 V N 2.044 122.034 119.914 0.125 0.000 3.003 88 V HA -0.060 4.061 4.120 0.001 0.000 0.305 88 V C 1.322 177.454 176.094 0.062 0.000 1.078 88 V CA -0.678 61.680 62.300 0.096 0.000 1.083 88 V CB 1.530 33.422 31.823 0.115 0.000 1.039 88 V HN 0.877 nan 8.190 nan 0.000 0.481 89 Q N 2.449 122.268 119.800 0.032 0.000 2.156 89 Q HA -0.313 4.027 4.340 0.001 0.000 0.211 89 Q C 1.796 177.762 176.000 -0.057 0.000 0.995 89 Q CA 2.739 58.540 55.803 -0.003 0.000 0.877 89 Q CB -0.897 27.828 28.738 -0.021 0.000 0.920 89 Q HN 0.930 nan 8.270 nan 0.000 0.416 90 Q N 0.238 119.988 119.800 -0.084 0.000 2.291 90 Q HA -0.066 4.274 4.340 0.001 0.000 0.205 90 Q C 1.894 177.733 176.000 -0.268 0.000 0.970 90 Q CA 1.507 57.157 55.803 -0.255 0.000 0.876 90 Q CB -0.378 28.187 28.738 -0.288 0.000 0.935 90 Q HN 0.589 nan 8.270 nan 0.000 0.455 91 M N 0.611 120.163 119.600 -0.080 0.000 2.394 91 M HA -0.029 4.452 4.480 0.001 0.000 0.264 91 M C 1.740 177.980 176.300 -0.100 0.000 1.073 91 M CA 1.196 56.419 55.300 -0.129 0.000 1.111 91 M CB 0.223 32.550 32.600 -0.455 0.000 1.401 91 M HN 0.120 nan 8.290 nan 0.000 0.448 92 S N -0.333 115.372 115.700 0.009 0.000 2.506 92 S HA 0.098 4.568 4.470 0.001 0.000 0.230 92 S C 1.536 176.111 174.600 -0.041 0.000 1.066 92 S CA 0.148 58.390 58.200 0.070 0.000 0.940 92 S CB -0.062 63.202 63.200 0.106 0.000 0.818 92 S HN 0.423 nan 8.310 nan 0.000 0.518 93 N N 2.506 121.146 118.700 -0.099 0.000 2.223 93 N HA -0.001 4.740 4.740 0.001 0.000 0.185 93 N C -0.090 175.296 175.510 -0.205 0.000 1.016 93 N CA 0.849 53.815 53.050 -0.141 0.000 0.863 93 N CB -0.179 38.210 38.487 -0.163 0.000 0.983 93 N HN 0.376 nan 8.380 nan 0.000 0.429 94 N N 1.189 119.695 118.700 -0.323 0.000 2.936 94 N HA 0.180 4.920 4.740 0.001 0.000 0.243 94 N C -1.961 173.473 175.510 -0.127 0.000 1.149 94 N CA -1.226 51.610 53.050 -0.356 0.000 0.914 94 N CB 1.763 39.666 38.487 -0.974 0.000 1.179 94 N HN 0.003 nan 8.380 nan 0.000 0.502 95 P HA -0.241 nan 4.420 nan 0.000 0.218 95 P C 1.633 178.974 177.300 0.067 0.000 1.154 95 P CA 1.632 64.737 63.100 0.008 0.000 0.872 95 P CB 0.246 31.943 31.700 -0.005 0.000 0.790 96 S N -2.975 112.793 115.700 0.114 0.000 2.423 96 S HA -0.179 4.292 4.470 0.001 0.000 0.231 96 S C 1.738 176.469 174.600 0.217 0.000 1.014 96 S CA 0.623 58.908 58.200 0.143 0.000 0.965 96 S CB -1.568 61.716 63.200 0.140 0.000 0.785 96 S HN 0.100 nan 8.310 nan 0.000 0.495 97 W N 2.512 123.782 121.300 -0.049 0.000 2.333 97 W HA 0.136 4.796 4.660 0.000 0.000 0.316 97 W C 2.891 179.355 176.519 -0.091 0.000 1.215 97 W CA 0.620 57.931 57.345 -0.058 0.000 1.278 97 W CB -1.427 27.997 29.460 -0.059 0.000 1.154 97 W HN 0.422 nan 8.180 nan 0.000 0.486 98 G N -0.222 108.640 108.800 0.104 0.000 2.418 98 G HA2 -0.165 3.795 3.960 0.001 0.000 0.217 98 G HA3 -0.165 3.795 3.960 0.001 0.000 0.217 98 G C 1.725 176.628 174.900 0.006 0.000 1.158 98 G CA 1.849 46.900 45.100 -0.082 0.000 0.771 98 G HN 0.337 nan 8.290 nan 0.000 0.545 99 A N 0.708 123.538 122.820 0.016 0.000 1.940 99 A HA -0.069 4.252 4.320 0.001 0.000 0.219 99 A C 2.171 179.754 177.584 -0.002 0.000 1.176 99 A CA 2.036 54.062 52.037 -0.019 0.000 0.631 99 A CB -0.382 18.619 19.000 0.001 0.000 0.814 99 A HN 0.478 nan 8.150 nan 0.000 0.446 100 E N -0.589 119.618 120.200 0.011 0.000 2.072 100 E HA -0.085 4.265 4.350 0.001 0.000 0.190 100 E C 2.034 178.654 176.600 0.032 0.000 0.982 100 E CA 1.058 57.460 56.400 0.003 0.000 0.803 100 E CB -0.215 29.456 29.700 -0.048 0.000 0.755 100 E HN 0.386 nan 8.360 nan 0.000 0.453 101 V N 1.634 121.560 119.914 0.020 0.000 2.252 101 V HA -0.339 3.781 4.120 0.001 0.000 0.249 101 V C 2.394 178.510 176.094 0.037 0.000 1.056 101 V CA 2.030 64.344 62.300 0.023 0.000 1.022 101 V CB -0.864 30.915 31.823 -0.073 0.000 0.641 101 V HN 0.342 nan 8.190 nan 0.000 0.445 102 A N -0.855 121.957 122.820 -0.012 0.000 1.892 102 A HA -0.344 3.976 4.320 0.001 0.000 0.218 102 A C 2.272 179.835 177.584 -0.035 0.000 1.188 102 A CA 2.328 54.277 52.037 -0.146 0.000 0.631 102 A CB -0.967 17.733 19.000 -0.501 0.000 0.822 102 A HN 0.724 nan 8.150 nan 0.000 0.447 103 H N -0.114 118.915 119.070 -0.068 0.000 2.353 103 H HA -0.054 4.503 4.556 0.001 0.000 0.300 103 H C 2.334 177.657 175.328 -0.010 0.000 1.090 103 H CA 1.843 57.870 56.048 -0.036 0.000 1.327 103 H CB -0.247 29.495 29.762 -0.033 0.000 1.383 103 H HN 0.420 nan 8.280 nan 0.000 0.508 104 A N 0.988 123.895 122.820 0.145 0.000 1.898 104 A HA -0.161 4.159 4.320 0.001 0.000 0.216 104 A C 2.482 180.094 177.584 0.046 0.000 1.181 104 A CA 1.382 53.483 52.037 0.107 0.000 0.620 104 A CB -0.482 18.575 19.000 0.095 0.000 0.819 104 A HN 0.556 nan 8.150 nan 0.000 0.442 105 Q N -0.764 119.062 119.800 0.043 0.000 2.020 105 Q HA -0.227 4.114 4.340 0.001 0.000 0.202 105 Q C 2.195 178.203 176.000 0.014 0.000 0.982 105 Q CA 1.747 57.574 55.803 0.040 0.000 0.838 105 Q CB -0.237 28.543 28.738 0.070 0.000 0.899 105 Q HN 0.469 nan 8.270 nan 0.000 0.423 106 K N 0.526 120.906 120.400 -0.032 0.000 2.097 106 K HA -0.098 4.222 4.320 0.001 0.000 0.206 106 K C 1.998 178.556 176.600 -0.070 0.000 1.049 106 K CA 1.638 57.888 56.287 -0.062 0.000 0.933 106 K CB -0.544 31.887 32.500 -0.116 0.000 0.717 106 K HN 0.148 nan 8.250 nan 0.000 0.442 107 T N 1.073 115.556 114.554 -0.119 0.000 2.635 107 T HA -0.179 4.172 4.350 0.001 0.000 0.267 107 T C 1.842 176.560 174.700 0.029 0.000 1.040 107 T CA 1.945 64.004 62.100 -0.068 0.000 1.156 107 T CB -0.321 68.523 68.868 -0.040 0.000 0.863 107 T HN 0.172 nan 8.240 nan 0.000 0.430 108 I N 0.619 121.228 120.570 0.066 0.000 2.226 108 I HA -0.176 3.994 4.170 0.001 0.000 0.245 108 I C 2.563 178.821 176.117 0.235 0.000 1.100 108 I CA 1.314 62.706 61.300 0.153 0.000 1.374 108 I CB -0.383 37.704 38.000 0.144 0.000 1.057 108 I HN 0.263 nan 8.210 nan 0.000 0.413 109 M N -0.151 119.537 119.600 0.147 0.000 2.159 109 M HA -0.234 4.246 4.480 0.001 0.000 0.263 109 M C 2.128 178.551 176.300 0.204 0.000 1.063 109 M CA 1.799 57.196 55.300 0.161 0.000 1.110 109 M CB -0.547 32.099 32.600 0.076 0.000 1.374 109 M HN 0.171 nan 8.290 nan 0.000 0.411 110 E N 0.533 120.814 120.200 0.135 0.000 2.077 110 E HA -0.215 4.135 4.350 0.001 0.000 0.193 110 E C 2.050 178.743 176.600 0.154 0.000 0.989 110 E CA 1.172 57.655 56.400 0.138 0.000 0.800 110 E CB -0.072 29.665 29.700 0.062 0.000 0.746 110 E HN 0.350 nan 8.360 nan 0.000 0.452 111 K N 0.135 120.608 120.400 0.121 0.000 2.026 111 K HA -0.207 4.113 4.320 0.001 0.000 0.208 111 K C 1.857 178.466 176.600 0.014 0.000 1.048 111 K CA 1.442 57.748 56.287 0.032 0.000 0.929 111 K CB -0.214 32.278 32.500 -0.013 0.000 0.713 111 K HN 0.174 nan 8.250 nan 0.000 0.439 112 Y N 0.266 120.642 120.300 0.126 0.000 2.242 112 Y HA -0.219 4.331 4.550 0.001 0.000 0.291 112 Y C 2.654 178.700 175.900 0.243 0.000 1.137 112 Y CA 1.930 60.168 58.100 0.230 0.000 1.181 112 Y CB -0.364 38.239 38.460 0.238 0.000 0.989 112 Y HN 0.357 nan 8.280 nan 0.000 0.527 113 H N 0.126 119.344 119.070 0.247 0.000 2.326 113 H HA -0.149 4.408 4.556 0.001 0.000 0.301 113 H C 1.183 176.565 175.328 0.089 0.000 1.081 113 H CA 1.737 57.883 56.048 0.163 0.000 1.334 113 H CB 0.095 29.928 29.762 0.118 0.000 1.385 113 H HN 0.306 nan 8.280 nan 0.000 0.504 114 D N 0.625 121.009 120.400 -0.027 0.000 2.117 114 D HA -0.131 4.510 4.640 0.001 0.000 0.197 114 D C 2.126 178.322 176.300 -0.173 0.000 0.987 114 D CA 0.851 54.775 54.000 -0.126 0.000 0.829 114 D CB -0.293 40.473 40.800 -0.056 0.000 0.961 114 D HN 0.551 nan 8.370 nan 0.000 0.460 115 E N -1.086 118.989 120.200 -0.208 0.000 2.072 115 E HA -0.120 4.231 4.350 0.001 0.000 0.190 115 E C 1.175 177.503 176.600 -0.453 0.000 0.982 115 E CA 0.803 56.946 56.400 -0.429 0.000 0.803 115 E CB 0.175 29.446 29.700 -0.716 0.000 0.755 115 E HN 0.377 nan 8.360 nan 0.000 0.453 116 Y N -2.023 118.262 120.300 -0.026 0.000 2.467 116 Y HA 0.278 4.829 4.550 0.001 0.000 0.259 116 Y C 1.396 177.284 175.900 -0.019 0.000 1.084 116 Y CA 0.376 58.477 58.100 0.002 0.000 1.275 116 Y CB 1.396 39.901 38.460 0.074 0.000 1.208 116 Y HN 0.111 nan 8.280 nan 0.000 0.511 117 G N 1.421 110.257 108.800 0.059 0.000 2.159 117 G HA2 -0.324 3.637 3.960 0.001 0.000 0.256 117 G HA3 -0.324 3.637 3.960 0.001 0.000 0.256 117 G C 0.276 175.267 174.900 0.152 0.000 0.977 117 G CA 0.137 45.222 45.100 -0.025 0.000 0.652 117 G HN 0.388 nan 8.290 nan 0.000 0.531 118 I N 1.137 121.853 120.570 0.243 0.000 2.668 118 I HA 0.245 4.415 4.170 0.001 0.000 0.285 118 I C 0.729 177.033 176.117 0.311 0.000 1.168 118 I CA -0.065 61.376 61.300 0.235 0.000 1.424 118 I CB 0.185 38.306 38.000 0.201 0.000 1.377 118 I HN 0.119 nan 8.210 nan 0.000 0.560 119 K N 7.522 128.049 120.400 0.212 0.000 2.270 119 K HA 0.399 4.719 4.320 0.001 0.000 0.276 119 K C -0.620 176.049 176.600 0.115 0.000 1.023 119 K CA -0.347 56.041 56.287 0.168 0.000 0.955 119 K CB 0.659 33.250 32.500 0.152 0.000 0.975 119 K HN 0.765 nan 8.250 nan 0.000 0.471 120 C N -0.798 118.529 119.300 0.045 0.000 3.303 120 C HA 0.881 5.341 4.460 0.001 0.000 0.340 120 C C -1.269 173.725 174.990 0.007 0.000 1.274 120 C CA -1.130 57.913 59.018 0.041 0.000 1.234 120 C CB 0.757 28.527 27.740 0.051 0.000 1.532 120 C HN 0.891 nan 8.230 nan 0.000 0.483 121 A N 0.892 123.730 122.820 0.030 0.000 2.587 121 A HA 0.882 5.202 4.320 0.001 0.000 0.293 121 A C -1.831 175.780 177.584 0.046 0.000 1.087 121 A CA -0.469 51.583 52.037 0.026 0.000 0.692 121 A CB 1.525 20.544 19.000 0.031 0.000 1.291 121 A HN 2.019 nan 8.150 nan 0.000 0.407 122 L N 0.825 122.078 121.223 0.050 0.000 2.322 122 L HA 0.743 5.084 4.340 0.001 0.000 0.281 122 L C 0.021 176.952 176.870 0.103 0.000 1.014 122 L CA -0.279 54.613 54.840 0.086 0.000 0.815 122 L CB 1.413 43.523 42.059 0.086 0.000 1.247 122 L HN 0.757 nan 8.230 nan 0.000 0.421 123 R N 2.955 123.525 120.500 0.117 0.000 2.393 123 R HA 0.457 4.798 4.340 0.001 0.000 0.315 123 R C -1.368 175.015 176.300 0.138 0.000 0.952 123 R CA -0.659 55.504 56.100 0.106 0.000 0.842 123 R CB 0.723 31.052 30.300 0.049 0.000 1.163 123 R HN 0.731 nan 8.270 nan 0.000 0.450 124 H N 1.362 120.414 119.070 -0.031 0.000 2.476 124 H HA 0.305 4.861 4.556 0.001 0.000 0.328 124 H C -0.774 174.449 175.328 -0.175 0.000 1.073 124 H CA -0.000 55.996 56.048 -0.086 0.000 1.229 124 H CB 2.153 31.877 29.762 -0.063 0.000 1.432 124 H HN 0.436 nan 8.280 nan 0.000 0.477 125 T N 5.484 119.903 114.554 -0.225 0.000 2.893 125 T HA 0.310 4.660 4.350 0.001 0.000 0.324 125 T C 0.367 174.788 174.700 -0.466 0.000 1.082 125 T CA -0.570 61.397 62.100 -0.222 0.000 0.983 125 T CB -0.017 68.782 68.868 -0.114 0.000 1.005 125 T HN 0.300 nan 8.240 nan 0.000 0.475 126 I N 2.602 122.765 120.570 -0.678 0.000 2.696 126 I HA 0.375 4.545 4.170 0.001 0.000 0.284 126 I C 1.343 177.228 176.117 -0.385 0.000 1.129 126 I CA 0.316 61.050 61.300 -0.945 0.000 1.410 126 I CB 0.634 37.742 38.000 -1.487 0.000 1.399 126 I HN 0.631 nan 8.210 nan 0.000 0.579 127 G N 3.124 111.811 108.800 -0.188 0.000 2.380 127 G HA2 0.077 4.038 3.960 0.001 0.000 0.262 127 G HA3 0.077 4.038 3.960 0.001 0.000 0.262 127 G C -0.282 174.710 174.900 0.153 0.000 1.243 127 G CA -0.399 44.704 45.100 0.006 0.000 0.865 127 G HN 0.637 nan 8.290 nan 0.000 0.513 128 D N 2.281 122.792 120.400 0.186 0.000 2.398 128 D HA -0.005 4.635 4.640 0.001 0.000 0.250 128 D C 1.634 177.936 176.300 0.003 0.000 1.287 128 D CA -0.342 53.752 54.000 0.157 0.000 0.992 128 D CB 0.165 40.984 40.800 0.031 0.000 1.071 128 D HN 0.406 nan 8.370 nan 0.000 0.514 129 I N 0.290 120.877 120.570 0.028 0.000 3.812 129 I HA 0.169 4.340 4.170 0.001 0.000 0.320 129 I C 0.750 176.816 176.117 -0.085 0.000 1.276 129 I CA -0.359 60.933 61.300 -0.013 0.000 1.164 129 I CB -0.031 37.989 38.000 0.034 0.000 1.009 129 I HN -0.088 nan 8.210 nan 0.000 0.431 130 R N 3.227 123.608 120.500 -0.198 0.000 4.792 130 R HA 0.260 4.601 4.340 0.001 0.000 0.205 130 R C -0.133 176.104 176.300 -0.105 0.000 1.875 130 R CA 0.077 56.064 56.100 -0.188 0.000 1.588 130 R CB -0.437 29.669 30.300 -0.322 0.000 1.401 130 R HN 0.626 nan 8.270 nan 0.000 0.834 131 E N 0.837 120.998 120.200 -0.066 0.000 2.407 131 E HA 0.152 4.503 4.350 0.001 0.000 0.279 131 E C -1.351 175.220 176.600 -0.048 0.000 1.012 131 E CA -0.940 55.438 56.400 -0.037 0.000 0.800 131 E CB 1.330 31.017 29.700 -0.022 0.000 1.276 131 E HN 0.306 nan 8.360 nan 0.000 0.452 132 N N 1.485 120.145 118.700 -0.066 0.000 3.061 132 N HA 0.298 5.039 4.740 0.001 0.000 0.346 132 N C 0.772 176.209 175.510 -0.122 0.000 1.392 132 N CA -0.852 52.136 53.050 -0.103 0.000 0.762 132 N CB 1.174 39.579 38.487 -0.137 0.000 1.367 132 N HN 0.511 nan 8.380 nan 0.000 0.607 133 R N 0.279 120.693 120.500 -0.144 0.000 2.120 133 R HA -0.115 4.225 4.340 0.001 0.000 0.234 133 R C 1.695 177.893 176.300 -0.169 0.000 1.123 133 R CA 1.802 57.826 56.100 -0.127 0.000 0.975 133 R CB -0.029 30.205 30.300 -0.110 0.000 0.866 133 R HN 0.654 nan 8.270 nan 0.000 0.446 134 E N -0.182 119.816 120.200 -0.336 0.000 2.065 134 E HA -0.018 4.333 4.350 0.001 0.000 0.191 134 E C 0.274 176.663 176.600 -0.353 0.000 0.960 134 E CA 0.517 56.629 56.400 -0.480 0.000 0.824 134 E CB -0.113 29.089 29.700 -0.829 0.000 0.793 134 E HN 0.253 nan 8.360 nan 0.000 0.459 135 F N 0.040 119.996 119.950 0.010 0.000 2.664 135 F HA 0.527 5.055 4.527 0.001 0.000 0.329 135 F C 0.186 175.986 175.800 0.001 0.000 1.090 135 F CA -1.627 56.383 58.000 0.018 0.000 0.978 135 F CB 0.496 39.508 39.000 0.021 0.000 1.378 135 F HN -0.280 nan 8.300 nan 0.000 0.495 136 L N 1.132 122.496 121.223 0.235 0.000 2.482 136 L HA 0.209 4.549 4.340 0.001 0.000 0.273 136 L C 0.058 176.977 176.870 0.081 0.000 1.228 136 L CA 0.131 55.033 54.840 0.104 0.000 0.827 136 L CB 0.265 42.370 42.059 0.076 0.000 1.099 136 L HN 0.637 nan 8.230 nan 0.000 0.494 137 Q N 2.521 122.318 119.800 -0.004 0.000 2.805 137 Q HA 0.221 4.562 4.340 0.001 0.000 0.360 137 Q C 0.612 176.563 176.000 -0.083 0.000 0.832 137 Q CA -0.131 55.657 55.803 -0.025 0.000 1.020 137 Q CB 0.874 29.608 28.738 -0.006 0.000 1.444 137 Q HN 0.686 nan 8.270 nan 0.000 0.391 138 L N -0.406 120.727 121.223 -0.150 0.000 2.275 138 L HA -0.077 4.264 4.340 0.001 0.000 0.215 138 L C 1.444 178.248 176.870 -0.110 0.000 1.119 138 L CA 1.468 56.205 54.840 -0.172 0.000 0.790 138 L CB -0.022 41.861 42.059 -0.293 0.000 0.919 138 L HN 0.200 nan 8.230 nan 0.000 0.443 139 R N -0.846 119.561 120.500 -0.155 0.000 2.600 139 R HA 0.237 4.578 4.340 0.001 0.000 0.392 139 R C 0.780 176.999 176.300 -0.136 0.000 1.032 139 R CA 0.032 55.997 56.100 -0.226 0.000 1.139 139 R CB 0.788 30.910 30.300 -0.298 0.000 1.400 139 R HN 0.167 nan 8.270 nan 0.000 0.566 140 G N 0.623 109.396 108.800 -0.045 0.000 2.666 140 G HA2 -0.015 3.945 3.960 0.001 0.000 0.207 140 G HA3 -0.015 3.945 3.960 0.001 0.000 0.207 140 G C 0.233 175.151 174.900 0.029 0.000 1.481 140 G CA -0.206 44.884 45.100 -0.017 0.000 1.071 140 G HN -0.103 nan 8.290 nan 0.000 0.572 141 D N -0.429 119.983 120.400 0.021 0.000 2.144 141 D HA -0.060 4.581 4.640 0.001 0.000 0.199 141 D C 2.148 178.476 176.300 0.048 0.000 0.984 141 D CA 0.926 54.943 54.000 0.028 0.000 0.834 141 D CB 0.009 40.816 40.800 0.010 0.000 0.955 141 D HN 0.186 nan 8.370 nan 0.000 0.465 142 K N -0.448 119.975 120.400 0.039 0.000 2.504 142 K HA -0.057 4.263 4.320 0.001 0.000 0.195 142 K C 1.583 178.230 176.600 0.078 0.000 1.036 142 K CA 0.062 56.370 56.287 0.035 0.000 0.984 142 K CB -0.308 32.188 32.500 -0.007 0.000 0.788 142 K HN 0.204 nan 8.250 nan 0.000 0.488 143 Y N 0.262 120.557 120.300 -0.009 0.000 2.242 143 Y HA -0.255 4.295 4.550 0.000 0.000 0.291 143 Y C 2.151 178.118 175.900 0.112 0.000 1.137 143 Y CA 1.786 59.902 58.100 0.027 0.000 1.181 143 Y CB -0.012 38.432 38.460 -0.027 0.000 0.989 143 Y HN 0.187 nan 8.280 nan 0.000 0.527 144 S N -1.561 114.265 115.700 0.209 0.000 2.406 144 S HA -0.132 4.338 4.470 0.001 0.000 0.228 144 S C 1.865 176.506 174.600 0.069 0.000 1.020 144 S CA 1.156 59.439 58.200 0.138 0.000 0.965 144 S CB -0.978 62.288 63.200 0.109 0.000 0.798 144 S HN 0.213 nan 8.310 nan 0.000 0.488 145 V N 1.058 121.011 119.914 0.065 0.000 2.453 145 V HA -0.046 4.074 4.120 0.001 0.000 0.247 145 V C 2.098 178.219 176.094 0.045 0.000 1.048 145 V CA 1.669 63.992 62.300 0.038 0.000 1.049 145 V CB -1.132 30.707 31.823 0.026 0.000 0.672 145 V HN 0.486 nan 8.190 nan 0.000 0.457 146 F N 0.737 120.613 119.950 -0.124 0.000 2.095 146 F HA -0.189 4.339 4.527 0.001 0.000 0.298 146 F C 2.020 177.795 175.800 -0.042 0.000 1.104 146 F CA 1.676 59.586 58.000 -0.151 0.000 1.232 146 F CB -0.268 38.565 39.000 -0.277 0.000 0.987 146 F HN 0.023 nan 8.300 nan 0.000 0.475 147 L N -0.335 120.857 121.223 -0.052 0.000 2.072 147 L HA -0.169 4.172 4.340 0.001 0.000 0.205 147 L C 2.375 179.240 176.870 -0.007 0.000 1.079 147 L CA 1.519 56.329 54.840 -0.051 0.000 0.752 147 L CB -0.887 41.140 42.059 -0.054 0.000 0.906 147 L HN 0.123 nan 8.230 nan 0.000 0.436 148 E N 0.462 120.654 120.200 -0.013 0.000 2.097 148 E HA -0.272 4.078 4.350 0.001 0.000 0.196 148 E C 2.295 178.872 176.600 -0.038 0.000 1.000 148 E CA 1.349 57.741 56.400 -0.012 0.000 0.804 148 E CB -0.208 29.489 29.700 -0.004 0.000 0.740 148 E HN 0.501 nan 8.360 nan 0.000 0.454 149 A N 0.645 123.407 122.820 -0.096 0.000 1.917 149 A HA -0.212 4.108 4.320 0.001 0.000 0.219 149 A C 1.918 179.350 177.584 -0.252 0.000 1.182 149 A CA 1.441 53.371 52.037 -0.178 0.000 0.633 149 A CB -0.807 18.015 19.000 -0.296 0.000 0.819 149 A HN 0.186 nan 8.150 nan 0.000 0.448 150 F N -0.033 119.758 119.950 -0.265 0.000 2.084 150 F HA -0.123 4.404 4.527 0.000 0.000 0.296 150 F C 2.533 178.238 175.800 -0.159 0.000 1.111 150 F CA 1.814 59.656 58.000 -0.262 0.000 1.224 150 F CB -0.442 38.339 39.000 -0.366 0.000 0.991 150 F HN 0.500 nan 8.300 nan 0.000 0.471 151 E N -0.221 120.018 120.200 0.064 0.000 2.150 151 E HA -0.214 4.137 4.350 0.001 0.000 0.193 151 E C 1.964 178.564 176.600 -0.000 0.000 0.985 151 E CA 0.964 57.377 56.400 0.021 0.000 0.814 151 E CB -0.187 29.517 29.700 0.007 0.000 0.752 151 E HN 0.345 nan 8.360 nan 0.000 0.466 152 Q N 0.511 120.305 119.800 -0.010 0.000 2.050 152 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 152 Q C 2.420 178.402 176.000 -0.029 0.000 0.980 152 Q CA 1.567 57.363 55.803 -0.012 0.000 0.840 152 Q CB -0.744 27.992 28.738 -0.003 0.000 0.898 152 Q HN 0.446 nan 8.270 nan 0.000 0.424 153 C N 0.424 119.692 119.300 -0.053 0.000 2.429 153 C HA -0.062 4.398 4.460 0.001 0.000 0.277 153 C C 2.827 177.756 174.990 -0.102 0.000 1.262 153 C CA 0.630 59.574 59.018 -0.123 0.000 1.733 153 C CB -1.229 26.420 27.740 -0.152 0.000 2.010 153 C HN 0.591 nan 8.230 nan 0.000 0.483 154 A N 0.346 123.140 122.820 -0.043 0.000 1.978 154 A HA -0.233 4.088 4.320 0.001 0.000 0.220 154 A C 1.883 179.457 177.584 -0.016 0.000 1.170 154 A CA 1.818 53.845 52.037 -0.017 0.000 0.636 154 A CB -0.502 18.504 19.000 0.010 0.000 0.810 154 A HN 0.756 nan 8.150 nan 0.000 0.448 155 E N -1.284 118.909 120.200 -0.012 0.000 2.479 155 E HA 0.037 4.388 4.350 0.001 0.000 0.193 155 E C 0.086 176.694 176.600 0.014 0.000 1.049 155 E CA 0.111 56.511 56.400 0.001 0.000 0.870 155 E CB 0.132 29.835 29.700 0.005 0.000 0.944 155 E HN 0.657 nan 8.360 nan 0.000 0.492 156 N N -1.003 117.697 118.700 -0.000 0.000 2.291 156 N HA 0.173 4.913 4.740 0.001 0.000 0.244 156 N C 0.314 175.817 175.510 -0.012 0.000 1.216 156 N CA 0.345 53.419 53.050 0.041 0.000 0.879 156 N CB 1.866 40.380 38.487 0.044 0.000 1.167 156 N HN 0.151 nan 8.380 nan 0.000 0.515 157 G N -0.647 108.119 108.800 -0.056 0.000 2.336 157 G HA2 -0.131 3.829 3.960 0.001 0.000 0.194 157 G HA3 -0.131 3.829 3.960 0.001 0.000 0.194 157 G C 0.188 175.035 174.900 -0.088 0.000 0.999 157 G CA -0.235 44.815 45.100 -0.084 0.000 0.669 157 G HN 0.448 nan 8.290 nan 0.000 0.482 158 A N 0.761 123.503 122.820 -0.130 0.000 2.450 158 A HA 0.554 4.874 4.320 0.001 0.000 0.255 158 A C 1.002 178.575 177.584 -0.018 0.000 1.096 158 A CA 0.855 52.837 52.037 -0.091 0.000 0.778 158 A CB 0.272 19.180 19.000 -0.153 0.000 1.031 158 A HN 0.212 nan 8.150 nan 0.000 0.494 159 D N 1.365 121.775 120.400 0.016 0.000 2.277 159 D HA 0.126 4.766 4.640 0.001 0.000 0.209 159 D C 0.198 176.526 176.300 0.047 0.000 0.970 159 D CA 0.976 54.991 54.000 0.025 0.000 0.874 159 D CB 0.193 41.006 40.800 0.022 0.000 0.982 159 D HN 0.540 nan 8.370 nan 0.000 0.504 160 L N 1.183 122.445 121.223 0.066 0.000 2.365 160 L HA 0.495 4.835 4.340 0.001 0.000 0.273 160 L C -0.712 176.227 176.870 0.115 0.000 1.000 160 L CA -0.737 54.156 54.840 0.089 0.000 0.819 160 L CB 2.449 44.558 42.059 0.084 0.000 1.284 160 L HN -0.294 nan 8.230 nan 0.000 0.418 161 L N 2.038 123.354 121.223 0.155 0.000 2.325 161 L HA 0.665 5.005 4.340 0.001 0.000 0.281 161 L C -0.290 176.766 176.870 0.310 0.000 1.004 161 L CA -0.091 54.878 54.840 0.216 0.000 0.823 161 L CB 1.863 44.065 42.059 0.238 0.000 1.236 161 L HN 0.617 nan 8.230 nan 0.000 0.415 162 S N 1.563 117.434 115.700 0.285 0.000 2.697 162 S HA 0.815 5.285 4.470 0.001 0.000 0.289 162 S C -1.264 173.507 174.600 0.285 0.000 1.149 162 S CA -0.638 57.779 58.200 0.361 0.000 0.850 162 S CB 2.965 66.295 63.200 0.216 0.000 1.151 162 S HN 0.373 nan 8.310 nan 0.000 0.491 163 V N 0.902 121.020 119.914 0.340 0.000 3.077 163 V HA 0.432 4.552 4.120 0.001 0.000 0.299 163 V C -1.946 174.298 176.094 0.250 0.000 1.276 163 V CA -0.661 61.783 62.300 0.241 0.000 0.993 163 V CB 2.240 34.263 31.823 0.333 0.000 1.076 163 V HN 0.964 nan 8.190 nan 0.000 0.434 164 E N 4.060 124.354 120.200 0.156 0.000 2.042 164 E HA 0.391 4.742 4.350 0.001 0.000 0.260 164 E C -0.024 176.651 176.600 0.124 0.000 0.975 164 E CA -0.279 56.196 56.400 0.125 0.000 0.799 164 E CB 1.017 30.752 29.700 0.058 0.000 1.131 164 E HN 0.766 nan 8.360 nan 0.000 0.423 165 S N 1.998 117.799 115.700 0.168 0.000 2.600 165 S HA 0.243 4.713 4.470 0.001 0.000 0.265 165 S C 0.794 175.434 174.600 0.066 0.000 1.325 165 S CA -0.491 57.788 58.200 0.131 0.000 1.002 165 S CB 1.057 64.367 63.200 0.182 0.000 0.921 165 S HN 0.511 nan 8.310 nan 0.000 0.554 166 M N 0.760 120.380 119.600 0.034 0.000 2.346 166 M HA 0.244 4.724 4.480 0.001 0.000 0.280 166 M C 1.077 177.419 176.300 0.071 0.000 1.075 166 M CA -0.223 55.095 55.300 0.030 0.000 0.989 166 M CB 0.159 32.765 32.600 0.009 0.000 1.447 166 M HN 0.900 nan 8.290 nan 0.000 0.511 167 G N 0.433 109.292 108.800 0.099 0.000 2.248 167 G HA2 0.315 4.275 3.960 0.001 0.000 0.260 167 G HA3 0.315 4.275 3.960 0.001 0.000 0.260 167 G C 1.042 176.050 174.900 0.180 0.000 1.214 167 G CA 0.665 45.893 45.100 0.212 0.000 0.979 167 G HN 0.665 nan 8.290 nan 0.000 0.454 168 G N 2.181 111.135 108.800 0.257 0.000 2.195 168 G HA2 -0.333 3.628 3.960 0.001 0.000 0.246 168 G HA3 -0.333 3.628 3.960 0.001 0.000 0.246 168 G C 1.310 176.271 174.900 0.101 0.000 0.984 168 G CA 0.955 46.087 45.100 0.053 0.000 0.633 168 G HN 0.988 nan 8.290 nan 0.000 0.525 169 K N 0.952 121.429 120.400 0.129 0.000 2.113 169 K HA -0.215 4.105 4.320 0.001 0.000 0.208 169 K C 2.470 179.202 176.600 0.220 0.000 1.047 169 K CA 2.184 58.565 56.287 0.155 0.000 0.928 169 K CB -0.163 32.400 32.500 0.105 0.000 0.716 169 K HN 0.561 nan 8.250 nan 0.000 0.446 170 E N 0.734 121.046 120.200 0.186 0.000 2.028 170 E HA -0.136 4.214 4.350 0.001 0.000 0.190 170 E C 2.022 178.687 176.600 0.107 0.000 0.984 170 E CA 1.649 58.153 56.400 0.173 0.000 0.800 170 E CB -0.789 29.043 29.700 0.221 0.000 0.758 170 E HN 0.193 nan 8.360 nan 0.000 0.448 171 V N 1.149 121.053 119.914 -0.015 0.000 2.407 171 V HA -0.204 3.917 4.120 0.001 0.000 0.248 171 V C 2.407 178.478 176.094 -0.039 0.000 1.055 171 V CA 1.885 64.077 62.300 -0.180 0.000 1.049 171 V CB -0.951 30.566 31.823 -0.510 0.000 0.662 171 V HN 0.212 nan 8.190 nan 0.000 0.455 172 F N 1.761 121.665 119.950 -0.077 0.000 2.095 172 F HA -0.240 4.288 4.527 0.001 0.000 0.298 172 F C 2.170 177.980 175.800 0.016 0.000 1.104 172 F CA 2.226 60.209 58.000 -0.030 0.000 1.232 172 F CB -0.406 38.584 39.000 -0.016 0.000 0.987 172 F HN 0.204 nan 8.300 nan 0.000 0.475 173 D N -1.022 119.393 120.400 0.025 0.000 2.178 173 D HA -0.229 4.411 4.640 0.001 0.000 0.201 173 D C 1.910 178.155 176.300 -0.092 0.000 0.980 173 D CA 1.508 55.478 54.000 -0.050 0.000 0.842 173 D CB -0.604 40.269 40.800 0.121 0.000 0.948 173 D HN 0.524 nan 8.370 nan 0.000 0.472 174 Y N 1.111 121.334 120.300 -0.128 0.000 2.206 174 Y HA -0.009 4.541 4.550 0.001 0.000 0.292 174 Y C 2.220 178.043 175.900 -0.127 0.000 1.123 174 Y CA 1.605 59.653 58.100 -0.087 0.000 1.142 174 Y CB -0.193 38.248 38.460 -0.031 0.000 1.006 174 Y HN -0.072 nan 8.280 nan 0.000 0.518 175 A N -0.416 122.302 122.820 -0.170 0.000 1.898 175 A HA -0.155 4.165 4.320 0.001 0.000 0.216 175 A C 2.306 179.702 177.584 -0.314 0.000 1.181 175 A CA 1.677 53.581 52.037 -0.222 0.000 0.620 175 A CB -1.413 17.520 19.000 -0.112 0.000 0.819 175 A HN 0.411 nan 8.150 nan 0.000 0.442 176 V N -0.562 119.067 119.914 -0.476 0.000 2.913 176 V HA -0.088 4.032 4.120 0.001 0.000 0.260 176 V C 1.785 177.724 176.094 -0.259 0.000 1.098 176 V CA 1.373 63.407 62.300 -0.444 0.000 1.121 176 V CB -0.370 30.970 31.823 -0.806 0.000 0.714 176 V HN 0.418 nan 8.190 nan 0.000 0.487 177 L N -0.364 120.700 121.223 -0.266 0.000 2.591 177 L HA 0.252 4.592 4.340 0.001 0.000 0.228 177 L C 2.049 178.814 176.870 -0.176 0.000 1.133 177 L CA 1.218 55.946 54.840 -0.186 0.000 0.880 177 L CB -0.542 41.408 42.059 -0.182 0.000 1.033 177 L HN 0.259 nan 8.230 nan 0.000 0.450 178 R N -1.094 119.281 120.500 -0.209 0.000 2.531 178 R HA 0.211 4.552 4.340 0.001 0.000 0.316 178 R C -0.033 176.214 176.300 -0.089 0.000 0.955 178 R CA -0.158 55.840 56.100 -0.170 0.000 1.120 178 R CB 0.464 30.597 30.300 -0.279 0.000 1.361 178 R HN 0.073 nan 8.270 nan 0.000 0.534 179 N N 1.722 120.380 118.700 -0.070 0.000 2.754 179 N HA -0.198 4.542 4.740 0.001 0.000 0.248 179 N C -0.979 174.525 175.510 -0.010 0.000 1.093 179 N CA 1.198 54.232 53.050 -0.027 0.000 0.699 179 N CB -1.117 37.363 38.487 -0.011 0.000 1.016 179 N HN 0.296 nan 8.380 nan 0.000 0.552 180 D N 0.938 121.327 120.400 -0.019 0.000 2.517 180 D HA 0.175 4.816 4.640 0.001 0.000 0.220 180 D C 1.429 177.778 176.300 0.081 0.000 1.158 180 D CA -0.521 53.508 54.000 0.048 0.000 0.992 180 D CB 0.058 40.910 40.800 0.087 0.000 1.058 180 D HN 0.049 nan 8.370 nan 0.000 0.516 181 I N 4.320 124.942 120.570 0.088 0.000 2.179 181 I HA -0.109 4.061 4.170 0.001 0.000 0.242 181 I C -0.644 175.577 176.117 0.173 0.000 1.088 181 I CA 0.337 61.700 61.300 0.105 0.000 1.357 181 I CB -2.214 35.834 38.000 0.081 0.000 1.051 181 I HN 0.330 nan 8.210 nan 0.000 0.409 182 P HA -0.114 nan 4.420 nan 0.000 0.217 182 P C 1.735 179.269 177.300 0.390 0.000 1.148 182 P CA 1.724 65.038 63.100 0.356 0.000 0.828 182 P CB -0.219 31.674 31.700 0.322 0.000 0.783 183 G N -0.816 108.155 108.800 0.285 0.000 2.421 183 G HA2 -0.183 3.777 3.960 0.001 0.000 0.217 183 G HA3 -0.183 3.777 3.960 0.001 0.000 0.217 183 G C 1.328 176.296 174.900 0.114 0.000 1.143 183 G CA 0.339 45.525 45.100 0.143 0.000 0.784 183 G HN 0.137 nan 8.290 nan 0.000 0.541 184 L N 0.408 121.721 121.223 0.151 0.000 2.056 184 L HA 0.118 4.458 4.340 0.001 0.000 0.207 184 L C 2.712 179.709 176.870 0.211 0.000 1.078 184 L CA 0.922 55.873 54.840 0.185 0.000 0.749 184 L CB -0.900 41.257 42.059 0.163 0.000 0.901 184 L HN 0.168 nan 8.230 nan 0.000 0.433 185 L N -1.947 119.427 121.223 0.251 0.000 2.042 185 L HA -0.306 4.034 4.340 0.001 0.000 0.210 185 L C 2.562 179.664 176.870 0.387 0.000 1.076 185 L CA 1.673 56.674 54.840 0.269 0.000 0.749 185 L CB -0.305 41.925 42.059 0.283 0.000 0.893 185 L HN 0.337 nan 8.230 nan 0.000 0.432 186 Y N 0.214 120.732 120.300 0.362 0.000 2.206 186 Y HA -0.219 4.332 4.550 0.001 0.000 0.292 186 Y C 2.939 178.897 175.900 0.096 0.000 1.123 186 Y CA 1.546 59.847 58.100 0.335 0.000 1.142 186 Y CB -0.421 38.148 38.460 0.182 0.000 1.006 186 Y HN 0.350 nan 8.280 nan 0.000 0.518 187 S N -0.028 115.663 115.700 -0.016 0.000 2.345 187 S HA -0.179 4.291 4.470 0.001 0.000 0.220 187 S C 1.993 176.543 174.600 -0.083 0.000 1.031 187 S CA 1.720 59.826 58.200 -0.156 0.000 0.996 187 S CB -1.018 62.175 63.200 -0.012 0.000 0.882 187 S HN 0.477 nan 8.310 nan 0.000 0.445 188 I N 1.814 122.401 120.570 0.028 0.000 2.296 188 I HA 0.120 4.291 4.170 0.001 0.000 0.242 188 I C 2.966 179.092 176.117 0.016 0.000 1.087 188 I CA 1.028 62.334 61.300 0.010 0.000 1.393 188 I CB -0.930 37.091 38.000 0.035 0.000 1.093 188 I HN 0.481 nan 8.210 nan 0.000 0.421 189 G N -0.296 108.539 108.800 0.058 0.000 2.421 189 G HA2 -0.133 3.828 3.960 0.001 0.000 0.217 189 G HA3 -0.133 3.828 3.960 0.001 0.000 0.217 189 G C 1.461 176.413 174.900 0.087 0.000 1.143 189 G CA 0.847 45.989 45.100 0.069 0.000 0.784 189 G HN 0.378 nan 8.290 nan 0.000 0.541 190 C N -0.542 118.802 119.300 0.075 0.000 2.654 190 C HA 0.361 4.822 4.460 0.001 0.000 0.288 190 C C 2.705 177.649 174.990 -0.076 0.000 1.578 190 C CA 0.019 59.083 59.018 0.077 0.000 1.941 190 C CB -1.016 26.851 27.740 0.212 0.000 1.856 190 C HN 0.338 nan 8.230 nan 0.000 0.706 191 L N 1.834 122.844 121.223 -0.356 0.000 1.997 191 L HA -0.129 4.211 4.340 0.001 0.000 0.216 191 L C 2.766 179.545 176.870 -0.153 0.000 1.074 191 L CA 2.183 56.709 54.840 -0.522 0.000 0.763 191 L CB -1.470 40.009 42.059 -0.966 0.000 0.890 191 L HN 0.625 nan 8.230 nan 0.000 0.434 192 G N -0.781 107.970 108.800 -0.082 0.000 2.459 192 G HA2 -0.267 3.694 3.960 0.001 0.000 0.217 192 G HA3 -0.267 3.694 3.960 0.001 0.000 0.217 192 G C 1.700 176.639 174.900 0.064 0.000 1.183 192 G CA 1.035 46.150 45.100 0.026 0.000 0.776 192 G HN 0.395 nan 8.290 nan 0.000 0.552 193 S N 0.503 116.234 115.700 0.052 0.000 2.383 193 S HA -0.080 4.390 4.470 0.001 0.000 0.229 193 S C 2.245 176.902 174.600 0.095 0.000 1.030 193 S CA 1.034 59.280 58.200 0.076 0.000 1.002 193 S CB -0.201 63.046 63.200 0.079 0.000 0.829 193 S HN 0.393 nan 8.310 nan 0.000 0.467 194 I N 1.286 121.912 120.570 0.093 0.000 2.163 194 I HA -0.182 3.989 4.170 0.001 0.000 0.240 194 I C 2.445 178.628 176.117 0.111 0.000 1.081 194 I CA 1.476 62.837 61.300 0.102 0.000 1.353 194 I CB -0.334 37.721 38.000 0.092 0.000 1.054 194 I HN 0.208 nan 8.210 nan 0.000 0.407 195 D N 0.525 121.016 120.400 0.151 0.000 2.117 195 D HA -0.213 4.428 4.640 0.001 0.000 0.197 195 D C 2.291 178.677 176.300 0.143 0.000 0.987 195 D CA 1.439 55.518 54.000 0.132 0.000 0.829 195 D CB 0.086 40.983 40.800 0.162 0.000 0.961 195 D HN 0.044 nan 8.370 nan 0.000 0.460 196 M N 0.331 120.036 119.600 0.176 0.000 2.080 196 M HA -0.162 4.318 4.480 0.001 0.000 0.260 196 M C 2.250 178.715 176.300 0.274 0.000 1.068 196 M CA 1.459 56.922 55.300 0.272 0.000 1.109 196 M CB -1.090 31.630 32.600 0.199 0.000 1.342 196 M HN 0.274 nan 8.290 nan 0.000 0.405 197 E N 0.503 120.805 120.200 0.169 0.000 2.085 197 E HA -0.198 4.153 4.350 0.001 0.000 0.194 197 E C 2.147 178.819 176.600 0.120 0.000 0.994 197 E CA 0.993 57.475 56.400 0.138 0.000 0.801 197 E CB -0.110 29.647 29.700 0.095 0.000 0.743 197 E HN 0.438 nan 8.360 nan 0.000 0.453 198 L N 1.470 122.752 121.223 0.097 0.000 1.943 198 L HA -0.183 4.158 4.340 0.001 0.000 0.215 198 L C 2.748 179.675 176.870 0.095 0.000 1.074 198 L CA 2.249 57.131 54.840 0.069 0.000 0.759 198 L CB -0.663 41.417 42.059 0.035 0.000 0.888 198 L HN 0.439 nan 8.230 nan 0.000 0.433 199 I N -3.610 117.014 120.570 0.090 0.000 2.226 199 I HA -0.295 3.875 4.170 0.001 0.000 0.245 199 I C 2.219 178.152 176.117 -0.307 0.000 1.100 199 I CA 1.615 62.883 61.300 -0.053 0.000 1.374 199 I CB -0.899 37.050 38.000 -0.086 0.000 1.057 199 I HN 0.269 nan 8.210 nan 0.000 0.413 200 W N 1.936 123.210 121.300 -0.043 0.000 2.467 200 W HA -0.032 4.628 4.660 0.001 0.000 0.275 200 W C 2.737 179.195 176.519 -0.102 0.000 1.239 200 W CA 1.464 58.740 57.345 -0.114 0.000 1.266 200 W CB -0.553 28.831 29.460 -0.127 0.000 1.112 200 W HN 0.047 nan 8.180 nan 0.000 0.576 201 T N 0.119 114.732 114.554 0.099 0.000 2.652 201 T HA -0.221 4.129 4.350 0.001 0.000 0.267 201 T C 1.137 175.825 174.700 -0.019 0.000 1.039 201 T CA 1.913 64.039 62.100 0.043 0.000 1.153 201 T CB -0.447 68.445 68.868 0.042 0.000 0.863 201 T HN 0.050 nan 8.240 nan 0.000 0.428 202 D N 0.651 121.016 120.400 -0.058 0.000 2.123 202 D HA 0.048 4.688 4.640 0.001 0.000 0.200 202 D C 2.149 178.301 176.300 -0.248 0.000 0.976 202 D CA 0.644 54.583 54.000 -0.102 0.000 0.831 202 D CB -0.311 40.473 40.800 -0.027 0.000 0.974 202 D HN 0.354 nan 8.370 nan 0.000 0.469 203 I N 0.988 121.283 120.570 -0.458 0.000 2.179 203 I HA -0.251 3.919 4.170 0.001 0.000 0.242 203 I C 2.353 178.286 176.117 -0.307 0.000 1.088 203 I CA 0.840 61.726 61.300 -0.691 0.000 1.357 203 I CB -0.144 37.084 38.000 -1.287 0.000 1.051 203 I HN -0.114 nan 8.210 nan 0.000 0.409 204 S N 0.371 116.004 115.700 -0.113 0.000 2.383 204 S HA -0.262 4.209 4.470 0.001 0.000 0.229 204 S C 1.948 176.528 174.600 -0.033 0.000 1.030 204 S CA 1.568 59.765 58.200 -0.004 0.000 1.002 204 S CB -0.270 62.964 63.200 0.057 0.000 0.829 204 S HN 0.314 nan 8.310 nan 0.000 0.467 205 K N 1.232 121.600 120.400 -0.053 0.000 2.002 205 K HA -0.000 4.320 4.320 0.001 0.000 0.209 205 K C 1.914 178.486 176.600 -0.047 0.000 1.048 205 K CA 1.304 57.567 56.287 -0.040 0.000 0.930 205 K CB -0.394 32.084 32.500 -0.037 0.000 0.714 205 K HN 0.259 nan 8.250 nan 0.000 0.438 206 I N 0.810 121.332 120.570 -0.081 0.000 2.185 206 I HA -0.360 3.811 4.170 0.001 0.000 0.246 206 I C 2.357 178.449 176.117 -0.042 0.000 1.088 206 I CA 1.458 62.717 61.300 -0.069 0.000 1.347 206 I CB -0.387 37.546 38.000 -0.113 0.000 1.041 206 I HN 0.326 nan 8.210 nan 0.000 0.415 207 A N 0.452 123.245 122.820 -0.045 0.000 1.873 207 A HA -0.251 4.069 4.320 0.001 0.000 0.215 207 A C 2.406 179.990 177.584 0.001 0.000 1.186 207 A CA 1.877 53.909 52.037 -0.009 0.000 0.616 207 A CB -0.544 18.463 19.000 0.010 0.000 0.823 207 A HN 0.359 nan 8.150 nan 0.000 0.442 208 K N -0.095 120.303 120.400 -0.002 0.000 2.057 208 K HA -0.196 4.125 4.320 0.001 0.000 0.207 208 K C 2.183 178.783 176.600 -0.000 0.000 1.049 208 K CA 1.781 58.070 56.287 0.002 0.000 0.931 208 K CB -0.184 32.316 32.500 0.000 0.000 0.714 208 K HN 0.427 nan 8.250 nan 0.000 0.440 209 K N 0.162 120.558 120.400 -0.005 0.000 2.057 209 K HA -0.116 4.205 4.320 0.001 0.000 0.207 209 K C 1.647 178.247 176.600 -0.000 0.000 1.049 209 K CA 1.902 58.187 56.287 -0.004 0.000 0.931 209 K CB -0.084 32.411 32.500 -0.008 0.000 0.714 209 K HN 0.364 nan 8.250 nan 0.000 0.440 210 T N -3.491 111.063 114.554 -0.000 0.000 3.107 210 T HA 0.198 4.549 4.350 0.001 0.000 0.249 210 T C 1.093 175.797 174.700 0.006 0.000 1.096 210 T CA 0.484 62.586 62.100 0.003 0.000 1.012 210 T CB 0.435 69.304 68.868 0.003 0.000 0.977 210 T HN 0.373 nan 8.240 nan 0.000 0.527 211 G N 1.583 110.388 108.800 0.008 0.000 2.143 211 G HA2 -0.272 3.689 3.960 0.001 0.000 0.248 211 G HA3 -0.272 3.689 3.960 0.001 0.000 0.248 211 G C 0.307 175.215 174.900 0.014 0.000 0.991 211 G CA 0.717 45.824 45.100 0.011 0.000 0.689 211 G HN 1.127 nan 8.290 nan 0.000 0.522 212 T N -2.157 112.407 114.554 0.017 0.000 2.893 212 T HA 0.790 5.140 4.350 0.001 0.000 0.281 212 T C 0.214 174.935 174.700 0.035 0.000 1.027 212 T CA -0.735 61.379 62.100 0.024 0.000 0.953 212 T CB 1.990 70.872 68.868 0.024 0.000 1.434 212 T HN 0.481 nan 8.240 nan 0.000 0.597 213 I N 1.125 121.725 120.570 0.050 0.000 2.406 213 I HA 0.361 4.531 4.170 0.001 0.000 0.290 213 I C 0.065 176.239 176.117 0.096 0.000 0.999 213 I CA -0.548 60.791 61.300 0.065 0.000 1.124 213 I CB 2.115 40.153 38.000 0.062 0.000 1.289 213 I HN 0.688 nan 8.210 nan 0.000 0.441 214 S N 5.257 121.022 115.700 0.108 0.000 2.416 214 S HA 0.454 4.925 4.470 0.001 0.000 0.302 214 S C 0.857 175.559 174.600 0.170 0.000 1.120 214 S CA -0.036 58.274 58.200 0.184 0.000 1.067 214 S CB 0.516 63.824 63.200 0.181 0.000 1.057 214 S HN 0.735 nan 8.310 nan 0.000 0.518 215 A N 4.688 127.628 122.820 0.200 0.000 1.859 215 A HA 0.707 5.028 4.320 0.001 0.000 0.212 215 A C 1.212 178.808 177.584 0.019 0.000 1.238 215 A CA 0.726 52.840 52.037 0.128 0.000 0.613 215 A CB -0.796 18.288 19.000 0.140 0.000 0.904 215 A HN 1.368 nan 8.150 nan 0.000 0.457 216 G N -1.981 106.772 108.800 -0.079 0.000 2.341 216 G HA2 0.393 4.353 3.960 0.001 0.000 0.293 216 G HA3 0.393 4.353 3.960 0.001 0.000 0.293 216 G C -1.788 172.989 174.900 -0.205 0.000 1.298 216 G CA 0.074 44.842 45.100 -0.554 0.000 0.868 216 G HN 0.256 nan 8.290 nan 0.000 0.540 217 D N -1.293 118.917 120.400 -0.315 0.000 2.616 217 D HA 0.827 5.467 4.640 0.001 0.000 0.260 217 D C -0.532 175.800 176.300 0.054 0.000 1.158 217 D CA 0.065 54.097 54.000 0.054 0.000 1.085 217 D CB 2.238 43.078 40.800 0.066 0.000 1.222 217 D HN 0.495 nan 8.370 nan 0.000 0.626 218 T N -0.040 114.565 114.554 0.086 0.000 3.041 218 T HA 0.120 4.471 4.350 0.001 0.000 0.321 218 T C -0.543 174.188 174.700 0.052 0.000 1.184 218 T CA -0.655 61.484 62.100 0.066 0.000 1.050 218 T CB 1.689 70.596 68.868 0.064 0.000 1.159 218 T HN 0.184 nan 8.240 nan 0.000 0.469 219 D N 0.725 121.145 120.400 0.033 0.000 2.494 219 D HA 0.082 4.722 4.640 0.001 0.000 0.249 219 D C 1.568 177.840 176.300 -0.046 0.000 1.223 219 D CA -0.130 53.862 54.000 -0.013 0.000 0.865 219 D CB -0.492 40.290 40.800 -0.029 0.000 0.974 219 D HN 0.560 nan 8.370 nan 0.000 0.491 220 C N -0.070 119.224 119.300 -0.010 0.000 2.398 220 C HA -0.189 4.272 4.460 0.001 0.000 0.276 220 C C 2.668 177.600 174.990 -0.097 0.000 1.222 220 C CA 1.494 60.498 59.018 -0.023 0.000 1.746 220 C CB -1.159 26.577 27.740 -0.007 0.000 2.039 220 C HN 0.547 nan 8.230 nan 0.000 0.470 221 A N -1.371 121.384 122.820 -0.109 0.000 2.178 221 A HA -0.124 4.196 4.320 0.001 0.000 0.218 221 A C 1.936 179.313 177.584 -0.345 0.000 1.157 221 A CA 1.738 53.688 52.037 -0.146 0.000 0.689 221 A CB -0.300 18.652 19.000 -0.080 0.000 0.787 221 A HN 0.876 nan 8.150 nan 0.000 0.465 222 Q N -1.913 117.577 119.800 -0.517 0.000 2.612 222 Q HA 0.367 4.708 4.340 0.001 0.000 0.193 222 Q C 2.392 177.933 176.000 -0.764 0.000 0.828 222 Q CA 0.413 55.452 55.803 -1.273 0.000 0.851 222 Q CB -0.142 27.949 28.738 -1.078 0.000 1.178 222 Q HN 0.418 nan 8.270 nan 0.000 0.634 223 A N 1.613 124.235 122.820 -0.329 0.000 1.940 223 A HA -0.222 4.098 4.320 0.001 0.000 0.219 223 A C 1.724 179.304 177.584 -0.006 0.000 1.176 223 A CA 1.881 53.868 52.037 -0.084 0.000 0.631 223 A CB -0.646 18.335 19.000 -0.030 0.000 0.814 223 A HN 0.276 nan 8.150 nan 0.000 0.446 224 N N -0.318 118.381 118.700 -0.003 0.000 2.142 224 N HA -0.092 4.649 4.740 0.001 0.000 0.186 224 N C 1.737 177.361 175.510 0.190 0.000 1.023 224 N CA 1.838 54.949 53.050 0.100 0.000 0.852 224 N CB -0.891 37.662 38.487 0.109 0.000 0.998 224 N HN 0.480 nan 8.380 nan 0.000 0.424 225 T N 1.101 115.698 114.554 0.072 0.000 2.720 225 T HA -0.116 4.235 4.350 0.001 0.000 0.268 225 T C 1.947 176.813 174.700 0.276 0.000 1.037 225 T CA 1.488 63.679 62.100 0.153 0.000 1.144 225 T CB -0.393 68.604 68.868 0.215 0.000 0.864 225 T HN 0.347 nan 8.240 nan 0.000 0.444 226 A N 1.527 124.549 122.820 0.337 0.000 1.883 226 A HA -0.116 4.205 4.320 0.001 0.000 0.217 226 A C 2.331 179.993 177.584 0.131 0.000 1.186 226 A CA 2.023 54.218 52.037 0.262 0.000 0.624 226 A CB -0.831 18.340 19.000 0.285 0.000 0.822 226 A HN 0.523 nan 8.150 nan 0.000 0.444 227 M N -1.740 117.906 119.600 0.077 0.000 2.106 227 M HA -0.180 4.301 4.480 0.001 0.000 0.259 227 M C 1.876 178.119 176.300 -0.095 0.000 1.068 227 M CA 1.996 57.246 55.300 -0.085 0.000 1.100 227 M CB -0.251 32.227 32.600 -0.203 0.000 1.351 227 M HN 0.448 nan 8.290 nan 0.000 0.404 228 F N 0.087 119.985 119.950 -0.087 0.000 2.128 228 F HA -0.106 4.422 4.527 0.001 0.000 0.295 228 F C 2.049 177.840 175.800 -0.014 0.000 1.100 228 F CA 1.171 59.135 58.000 -0.061 0.000 1.260 228 F CB -0.327 38.636 39.000 -0.062 0.000 1.009 228 F HN 0.063 nan 8.300 nan 0.000 0.476 229 I N 0.087 120.782 120.570 0.208 0.000 2.194 229 I HA -0.291 3.879 4.170 0.001 0.000 0.246 229 I C 2.744 178.923 176.117 0.102 0.000 1.093 229 I CA 1.591 62.967 61.300 0.128 0.000 1.355 229 I CB -1.160 36.901 38.000 0.101 0.000 1.046 229 I HN 0.218 nan 8.210 nan 0.000 0.413 230 G N -0.046 108.802 108.800 0.081 0.000 2.440 230 G HA2 0.108 4.069 3.960 0.001 0.000 0.218 230 G HA3 0.108 4.069 3.960 0.001 0.000 0.218 230 G C 1.120 176.123 174.900 0.172 0.000 1.154 230 G CA 0.828 45.993 45.100 0.109 0.000 0.767 230 G HN 0.688 nan 8.290 nan 0.000 0.552 231 G N -0.928 107.875 108.800 0.004 0.000 2.569 231 G HA2 0.231 4.191 3.960 0.001 0.000 0.259 231 G HA3 0.231 4.191 3.960 0.001 0.000 0.259 231 G C 0.699 175.636 174.900 0.062 0.000 1.263 231 G CA 0.104 45.213 45.100 0.015 0.000 0.928 231 G HN 1.328 nan 8.290 nan 0.000 0.572 232 G N -1.856 106.994 108.800 0.082 0.000 2.653 232 G HA2 0.533 4.494 3.960 0.001 0.000 0.265 232 G HA3 0.533 4.494 3.960 0.001 0.000 0.265 232 G C 1.258 176.270 174.900 0.186 0.000 1.237 232 G CA 0.196 45.358 45.100 0.104 0.000 0.946 232 G HN 0.989 nan 8.290 nan 0.000 0.522 233 L N -0.751 120.549 121.223 0.129 0.000 2.137 233 L HA -0.078 4.262 4.340 0.001 0.000 0.213 233 L C 2.488 179.327 176.870 -0.052 0.000 1.085 233 L CA 1.450 56.320 54.840 0.051 0.000 0.760 233 L CB -0.617 41.465 42.059 0.039 0.000 0.893 233 L HN 0.459 nan 8.230 nan 0.000 0.434 234 L N -1.806 119.405 121.223 -0.021 0.000 2.667 234 L HA 0.153 4.493 4.340 0.001 0.000 0.232 234 L C 0.423 177.262 176.870 -0.051 0.000 1.138 234 L CA -0.479 54.333 54.840 -0.047 0.000 0.921 234 L CB -0.364 41.680 42.059 -0.025 0.000 1.180 234 L HN 0.117 nan 8.230 nan 0.000 0.487 235 N N 1.719 120.404 118.700 -0.026 0.000 2.399 235 N HA 0.115 4.856 4.740 0.001 0.000 0.250 235 N C 0.520 175.994 175.510 -0.060 0.000 1.272 235 N CA 0.145 53.189 53.050 -0.011 0.000 0.928 235 N CB 0.473 38.993 38.487 0.055 0.000 1.158 235 N HN 0.163 nan 8.380 nan 0.000 0.463 236 K N -0.637 119.730 120.400 -0.056 0.000 2.972 236 K HA 0.394 4.715 4.320 0.001 0.000 0.209 236 K C -0.557 176.010 176.600 -0.056 0.000 1.128 236 K CA -0.444 55.778 56.287 -0.107 0.000 1.024 236 K CB 0.250 32.662 32.500 -0.147 0.000 0.754 236 K HN 0.175 nan 8.250 nan 0.000 0.454 237 N N 0.722 119.424 118.700 0.003 0.000 2.250 237 N HA 0.146 4.887 4.740 0.001 0.000 0.190 237 N C -0.882 174.661 175.510 0.056 0.000 1.116 237 N CA 0.093 53.158 53.050 0.026 0.000 0.881 237 N CB 0.815 39.323 38.487 0.035 0.000 1.006 237 N HN 0.279 nan 8.380 nan 0.000 0.491 238 L N 0.198 121.478 121.223 0.096 0.000 2.751 238 L HA 0.480 4.820 4.340 0.001 0.000 0.261 238 L C -1.277 175.721 176.870 0.214 0.000 0.927 238 L CA -0.644 54.277 54.840 0.135 0.000 0.968 238 L CB 1.134 43.261 42.059 0.114 0.000 1.432 238 L HN -0.012 nan 8.230 nan 0.000 0.439 239 A N 3.509 126.464 122.820 0.224 0.000 2.584 239 A HA 0.097 4.417 4.320 0.001 0.000 0.239 239 A C 0.861 178.610 177.584 0.274 0.000 1.043 239 A CA 0.815 52.998 52.037 0.242 0.000 0.756 239 A CB -0.300 18.831 19.000 0.219 0.000 0.963 239 A HN 0.974 nan 8.150 nan 0.000 0.511 240 H N 1.722 120.837 119.070 0.074 0.000 2.423 240 H HA -0.117 4.439 4.556 0.001 0.000 0.297 240 H C 2.158 177.509 175.328 0.038 0.000 1.075 240 H CA 1.386 57.461 56.048 0.044 0.000 1.342 240 H CB 0.108 29.890 29.762 0.033 0.000 1.395 240 H HN 0.908 nan 8.280 nan 0.000 0.530 241 T N -0.570 114.081 114.554 0.161 0.000 2.929 241 T HA -0.100 4.250 4.350 0.001 0.000 0.271 241 T C 1.924 176.666 174.700 0.070 0.000 1.085 241 T CA 0.866 63.017 62.100 0.086 0.000 1.125 241 T CB -0.242 68.651 68.868 0.043 0.000 0.874 241 T HN 0.301 nan 8.240 nan 0.000 0.494 242 I N 1.090 121.711 120.570 0.086 0.000 2.494 242 I HA 0.134 4.304 4.170 0.001 0.000 0.250 242 I C 3.110 179.272 176.117 0.076 0.000 1.112 242 I CA 0.631 61.973 61.300 0.070 0.000 1.438 242 I CB -0.501 37.538 38.000 0.066 0.000 1.111 242 I HN 0.256 nan 8.210 nan 0.000 0.431 243 A N 0.399 123.267 122.820 0.080 0.000 1.948 243 A HA -0.227 4.093 4.320 0.001 0.000 0.220 243 A C 2.478 180.084 177.584 0.036 0.000 1.177 243 A CA 2.108 54.178 52.037 0.053 0.000 0.636 243 A CB -1.030 17.964 19.000 -0.009 0.000 0.815 243 A HN 0.304 nan 8.150 nan 0.000 0.449 244 V N -0.360 119.576 119.914 0.036 0.000 2.548 244 V HA -0.135 3.985 4.120 0.001 0.000 0.249 244 V C 2.189 178.308 176.094 0.041 0.000 1.055 244 V CA 1.741 64.060 62.300 0.032 0.000 1.065 244 V CB -0.377 31.472 31.823 0.043 0.000 0.681 244 V HN 0.574 nan 8.190 nan 0.000 0.462 245 I N 0.492 121.091 120.570 0.048 0.000 2.252 245 I HA -0.176 3.994 4.170 0.001 0.000 0.245 245 I C 2.705 178.856 176.117 0.056 0.000 1.102 245 I CA 1.481 62.809 61.300 0.046 0.000 1.385 245 I CB -0.608 37.419 38.000 0.046 0.000 1.064 245 I HN 0.358 nan 8.210 nan 0.000 0.414 246 A N 0.714 123.582 122.820 0.079 0.000 1.908 246 A HA -0.288 4.033 4.320 0.001 0.000 0.218 246 A C 2.322 179.943 177.584 0.061 0.000 1.181 246 A CA 2.111 54.210 52.037 0.103 0.000 0.627 246 A CB -0.573 18.530 19.000 0.171 0.000 0.818 246 A HN 0.309 nan 8.150 nan 0.000 0.445 247 R N 0.077 120.604 120.500 0.044 0.000 2.081 247 R HA -0.024 4.316 4.340 0.001 0.000 0.235 247 R C 2.180 178.498 176.300 0.031 0.000 1.131 247 R CA 1.928 58.047 56.100 0.032 0.000 0.960 247 R CB -0.845 29.468 30.300 0.022 0.000 0.856 247 R HN 0.394 nan 8.270 nan 0.000 0.436 248 A N 0.503 123.340 122.820 0.028 0.000 1.902 248 A HA -0.113 4.207 4.320 0.001 0.000 0.217 248 A C 2.270 179.860 177.584 0.010 0.000 1.181 248 A CA 1.747 53.794 52.037 0.016 0.000 0.623 248 A CB -0.640 18.367 19.000 0.013 0.000 0.818 248 A HN 0.388 nan 8.150 nan 0.000 0.443 249 I N 0.701 121.282 120.570 0.018 0.000 2.394 249 I HA -0.221 3.950 4.170 0.001 0.000 0.251 249 I C 2.749 178.876 176.117 0.016 0.000 1.136 249 I CA 1.448 62.757 61.300 0.015 0.000 1.425 249 I CB -0.252 37.770 38.000 0.038 0.000 1.079 249 I HN 0.516 nan 8.210 nan 0.000 0.425 250 S N 1.283 116.993 115.700 0.018 0.000 2.423 250 S HA -0.062 4.408 4.470 0.001 0.000 0.231 250 S C 2.208 176.820 174.600 0.019 0.000 1.014 250 S CA 0.673 58.880 58.200 0.012 0.000 0.965 250 S CB -0.287 62.916 63.200 0.005 0.000 0.785 250 S HN 0.380 nan 8.310 nan 0.000 0.495 251 A N 3.536 126.366 122.820 0.017 0.000 1.851 251 A HA 0.014 4.335 4.320 0.001 0.000 0.216 251 A C 0.364 177.955 177.584 0.013 0.000 1.195 251 A CA 1.673 53.718 52.037 0.012 0.000 0.622 251 A CB -1.826 17.172 19.000 -0.003 0.000 0.831 251 A HN 0.623 nan 8.150 nan 0.000 0.444 252 P HA -0.163 nan 4.420 nan 0.000 0.223 252 P C 1.569 178.891 177.300 0.037 0.000 1.151 252 P CA 1.026 64.138 63.100 0.020 0.000 0.787 252 P CB -0.236 31.469 31.700 0.008 0.000 0.788 253 R N 1.059 121.578 120.500 0.031 0.000 2.070 253 R HA -0.059 4.281 4.340 0.001 0.000 0.232 253 R C 1.895 178.213 176.300 0.030 0.000 1.138 253 R CA 2.120 58.241 56.100 0.035 0.000 0.936 253 R CB -1.180 29.134 30.300 0.024 0.000 0.839 253 R HN 0.063 nan 8.270 nan 0.000 0.429 254 S N 1.581 117.299 115.700 0.030 0.000 2.447 254 S HA -0.097 4.374 4.470 0.001 0.000 0.233 254 S C 1.746 176.390 174.600 0.072 0.000 1.006 254 S CA 0.712 58.926 58.200 0.024 0.000 0.957 254 S CB -0.243 62.992 63.200 0.059 0.000 0.773 254 S HN 0.288 nan 8.310 nan 0.000 0.507 255 L N 2.008 123.294 121.223 0.104 0.000 2.187 255 L HA -0.041 4.299 4.340 0.001 0.000 0.213 255 L C 2.005 178.969 176.870 0.157 0.000 1.100 255 L CA 1.295 56.239 54.840 0.173 0.000 0.765 255 L CB -0.566 41.546 42.059 0.087 0.000 0.904 255 L HN 0.115 nan 8.230 nan 0.000 0.437 256 V N -0.157 119.784 119.914 0.045 0.000 2.407 256 V HA -0.301 3.819 4.120 0.001 0.000 0.248 256 V C 2.791 178.824 176.094 -0.103 0.000 1.055 256 V CA 1.509 63.822 62.300 0.022 0.000 1.049 256 V CB -1.299 30.552 31.823 0.046 0.000 0.662 256 V HN 0.624 nan 8.190 nan 0.000 0.455 257 A N -0.630 121.935 122.820 -0.425 0.000 1.917 257 A HA -0.253 4.067 4.320 0.001 0.000 0.219 257 A C 2.026 179.217 177.584 -0.656 0.000 1.182 257 A CA 2.225 53.708 52.037 -0.923 0.000 0.633 257 A CB -0.747 17.032 19.000 -2.035 0.000 0.819 257 A HN 0.618 nan 8.150 nan 0.000 0.448 258 Y N -0.316 119.874 120.300 -0.184 0.000 2.314 258 Y HA -0.032 4.518 4.550 0.001 0.000 0.293 258 Y C 2.332 178.280 175.900 0.081 0.000 1.129 258 Y CA 1.181 59.255 58.100 -0.043 0.000 1.201 258 Y CB -0.432 38.017 38.460 -0.020 0.000 0.999 258 Y HN 0.383 nan 8.280 nan 0.000 0.541 259 E N -0.136 120.197 120.200 0.221 0.000 2.204 259 E HA -0.075 4.275 4.350 0.001 0.000 0.194 259 E C 1.514 178.133 176.600 0.031 0.000 0.989 259 E CA 0.826 57.296 56.400 0.116 0.000 0.824 259 E CB -0.083 29.687 29.700 0.117 0.000 0.756 259 E HN 0.395 nan 8.360 nan 0.000 0.477 260 A N -0.596 122.245 122.820 0.035 0.000 2.535 260 A HA 0.481 4.801 4.320 0.001 0.000 0.273 260 A C 1.179 178.799 177.584 0.060 0.000 1.267 260 A CA 0.465 52.532 52.037 0.051 0.000 0.940 260 A CB 0.378 19.437 19.000 0.098 0.000 1.101 260 A HN 0.271 nan 8.150 nan 0.000 0.521 261 G N -1.622 107.200 108.800 0.037 0.000 2.336 261 G HA2 0.198 4.159 3.960 0.001 0.000 0.194 261 G HA3 0.198 4.159 3.960 0.001 0.000 0.194 261 G C 0.542 175.470 174.900 0.048 0.000 0.999 261 G CA -0.066 45.059 45.100 0.043 0.000 0.669 261 G HN 1.474 nan 8.290 nan 0.000 0.482 262 A N 0.431 123.245 122.820 -0.010 0.000 2.445 262 A HA 0.648 4.968 4.320 0.001 0.000 0.242 262 A C 1.542 179.200 177.584 0.123 0.000 1.075 262 A CA 0.982 52.984 52.037 -0.057 0.000 0.777 262 A CB 0.834 19.490 19.000 -0.573 0.000 1.013 262 A HN 1.618 nan 8.150 nan 0.000 0.493 263 V N -0.449 119.558 119.914 0.155 0.000 3.432 263 V HA 0.604 4.725 4.120 0.001 0.000 0.298 263 V C 0.801 176.994 176.094 0.166 0.000 1.464 263 V CA 0.540 62.936 62.300 0.160 0.000 1.046 263 V CB -1.037 30.836 31.823 0.083 0.000 0.887 263 V HN 2.605 nan 8.190 nan 0.000 0.441 264 G N 1.380 110.322 108.800 0.238 0.000 2.746 264 G HA2 -0.055 3.906 3.960 0.001 0.000 0.685 264 G HA3 -0.055 3.906 3.960 0.001 0.000 0.685 264 G C -2.988 171.974 174.900 0.104 0.000 1.350 264 G CA -0.345 44.856 45.100 0.169 0.000 0.837 264 G HN 0.487 nan 8.290 nan 0.000 0.564 265 P HA 0.446 nan 4.420 nan 0.000 0.280 265 P C 0.942 178.301 177.300 0.098 0.000 1.244 265 P CA 0.786 63.923 63.100 0.062 0.000 0.784 265 P CB 0.955 32.679 31.700 0.040 0.000 0.913 266 G N 3.445 112.306 108.800 0.102 0.000 2.664 266 G HA2 0.070 4.030 3.960 0.001 0.000 0.242 266 G HA3 0.070 4.030 3.960 0.001 0.000 0.242 266 G C 0.027 174.971 174.900 0.074 0.000 1.225 266 G CA -0.465 44.724 45.100 0.148 0.000 0.849 266 G HN 0.381 nan 8.290 nan 0.000 0.581 267 K N 0.517 120.958 120.400 0.069 0.000 2.382 267 K HA 0.008 4.329 4.320 0.001 0.000 0.275 267 K C 1.341 177.941 176.600 -0.000 0.000 1.009 267 K CA 0.051 56.361 56.287 0.037 0.000 0.970 267 K CB 1.246 33.777 32.500 0.051 0.000 0.934 267 K HN 0.703 nan 8.250 nan 0.000 0.479 268 D N 1.412 121.792 120.400 -0.032 0.000 2.116 268 D HA -0.211 4.429 4.640 0.001 0.000 0.193 268 D C 1.470 177.686 176.300 -0.140 0.000 0.998 268 D CA 1.720 55.668 54.000 -0.088 0.000 0.836 268 D CB -0.892 39.841 40.800 -0.112 0.000 0.951 268 D HN 0.616 nan 8.370 nan 0.000 0.449 269 C N -0.511 118.754 119.300 -0.059 0.000 2.539 269 C HA 0.495 4.956 4.460 0.001 0.000 0.271 269 C C 1.830 176.862 174.990 0.069 0.000 1.412 269 C CA -0.644 58.377 59.018 0.005 0.000 1.729 269 C CB -1.601 26.212 27.740 0.122 0.000 1.739 269 C HN 0.334 nan 8.230 nan 0.000 0.570 270 G N -0.066 108.743 108.800 0.015 0.000 2.916 270 G HA2 0.293 4.254 3.960 0.001 0.000 0.280 270 G HA3 0.293 4.254 3.960 0.001 0.000 0.280 270 G C 0.283 175.218 174.900 0.060 0.000 0.758 270 G CA -0.187 44.954 45.100 0.069 0.000 1.993 270 G HN 0.573 nan 8.290 nan 0.000 0.564 271 Y N 0.770 121.099 120.300 0.049 0.000 2.315 271 Y HA -0.213 4.337 4.550 0.001 0.000 0.288 271 Y C 2.778 178.698 175.900 0.034 0.000 1.154 271 Y CA 1.526 59.656 58.100 0.051 0.000 1.229 271 Y CB 0.202 38.692 38.460 0.050 0.000 0.980 271 Y HN 0.625 nan 8.280 nan 0.000 0.540 272 E N -0.048 120.252 120.200 0.167 0.000 2.338 272 E HA -0.186 4.164 4.350 0.001 0.000 0.197 272 E C 1.084 177.710 176.600 0.042 0.000 1.007 272 E CA 0.846 57.298 56.400 0.088 0.000 0.849 272 E CB -0.550 29.190 29.700 0.066 0.000 0.774 272 E HN 0.425 nan 8.360 nan 0.000 0.506 273 N N 1.230 119.950 118.700 0.034 0.000 2.247 273 N HA -0.177 4.564 4.740 0.001 0.000 0.189 273 N C 1.736 177.226 175.510 -0.033 0.000 1.009 273 N CA 1.103 54.143 53.050 -0.015 0.000 0.872 273 N CB -0.413 38.063 38.487 -0.017 0.000 0.980 273 N HN 0.298 nan 8.380 nan 0.000 0.436 274 I N 0.973 121.545 120.570 0.004 0.000 2.286 274 I HA -0.141 4.030 4.170 0.001 0.000 0.248 274 I C 1.780 177.890 176.117 -0.011 0.000 1.115 274 I CA 1.007 62.309 61.300 0.004 0.000 1.392 274 I CB -0.146 37.878 38.000 0.040 0.000 1.065 274 I HN 0.058 nan 8.210 nan 0.000 0.418 275 I N -0.905 119.658 120.570 -0.013 0.000 2.315 275 I HA -0.210 3.960 4.170 0.001 0.000 0.248 275 I C 2.346 178.415 176.117 -0.081 0.000 1.117 275 I CA 0.869 62.147 61.300 -0.037 0.000 1.404 275 I CB -0.481 37.501 38.000 -0.030 0.000 1.071 275 I HN 0.033 nan 8.210 nan 0.000 0.419 276 V N 1.034 120.890 119.914 -0.097 0.000 2.358 276 V HA -0.275 3.845 4.120 0.001 0.000 0.246 276 V C 2.530 178.492 176.094 -0.220 0.000 1.047 276 V CA 1.819 64.009 62.300 -0.183 0.000 1.035 276 V CB -0.708 30.994 31.823 -0.203 0.000 0.658 276 V HN 0.400 nan 8.190 nan 0.000 0.452 277 K N 0.500 120.814 120.400 -0.143 0.000 2.057 277 K HA -0.180 4.141 4.320 0.001 0.000 0.207 277 K C 2.214 178.859 176.600 0.075 0.000 1.049 277 K CA 1.538 57.789 56.287 -0.059 0.000 0.931 277 K CB -0.372 32.107 32.500 -0.034 0.000 0.714 277 K HN 0.420 nan 8.250 nan 0.000 0.440 278 A N 1.010 123.851 122.820 0.035 0.000 1.940 278 A HA -0.159 4.161 4.320 0.001 0.000 0.219 278 A C 2.050 179.691 177.584 0.095 0.000 1.176 278 A CA 1.593 53.713 52.037 0.138 0.000 0.631 278 A CB -0.510 18.534 19.000 0.074 0.000 0.814 278 A HN 0.356 nan 8.150 nan 0.000 0.446 279 I N -0.523 119.985 120.570 -0.104 0.000 2.277 279 I HA -0.156 4.014 4.170 0.001 0.000 0.243 279 I C 2.783 178.699 176.117 -0.335 0.000 1.094 279 I CA 1.779 62.940 61.300 -0.231 0.000 1.393 279 I CB -0.276 37.526 38.000 -0.329 0.000 1.078 279 I HN 0.531 nan 8.210 nan 0.000 0.417 280 T N -2.435 111.885 114.554 -0.390 0.000 3.044 280 T HA 0.196 4.547 4.350 0.001 0.000 0.255 280 T C 1.691 176.384 174.700 -0.011 0.000 1.073 280 T CA 0.595 62.441 62.100 -0.422 0.000 1.125 280 T CB 0.267 68.853 68.868 -0.470 0.000 0.908 280 T HN 0.487 nan 8.240 nan 0.000 0.480 281 G N 1.643 110.446 108.800 0.005 0.000 2.155 281 G HA2 -0.251 3.709 3.960 0.001 0.000 0.257 281 G HA3 -0.251 3.709 3.960 0.001 0.000 0.257 281 G C -0.015 174.926 174.900 0.068 0.000 0.983 281 G CA 0.565 45.634 45.100 -0.050 0.000 0.676 281 G HN 0.605 nan 8.290 nan 0.000 0.528 282 M N 1.297 120.928 119.600 0.052 0.000 2.444 282 M HA 0.466 4.947 4.480 0.001 0.000 0.319 282 M C -1.907 174.373 176.300 -0.034 0.000 1.183 282 M CA -2.184 53.131 55.300 0.025 0.000 1.032 282 M CB 1.408 33.969 32.600 -0.064 0.000 1.569 282 M HN -0.049 nan 8.290 nan 0.000 0.468 283 P HA 0.247 nan 4.420 nan 0.000 0.274 283 P C -1.395 175.881 177.300 -0.041 0.000 1.231 283 P CA -0.022 63.066 63.100 -0.020 0.000 0.790 283 P CB 0.793 32.488 31.700 -0.008 0.000 0.951 284 M N 0.748 120.331 119.600 -0.028 0.000 2.446 284 M HA 0.292 4.773 4.480 0.001 0.000 0.294 284 M C -0.149 176.158 176.300 0.011 0.000 1.158 284 M CA -0.383 54.905 55.300 -0.021 0.000 0.899 284 M CB 2.040 34.612 32.600 -0.047 0.000 1.687 284 M HN 0.149 nan 8.290 nan 0.000 0.455 285 T N 3.585 118.151 114.554 0.020 0.000 2.889 285 T HA 0.688 5.039 4.350 0.001 0.000 0.291 285 T C 0.172 174.884 174.700 0.019 0.000 0.995 285 T CA -0.446 61.674 62.100 0.034 0.000 1.092 285 T CB 0.736 69.613 68.868 0.015 0.000 0.954 285 T HN 0.435 nan 8.240 nan 0.000 0.506 286 M N 2.333 121.981 119.600 0.079 0.000 2.727 286 M HA 0.522 5.003 4.480 0.001 0.000 0.300 286 M C -0.248 176.042 176.300 -0.017 0.000 1.246 286 M CA -0.953 54.373 55.300 0.042 0.000 0.835 286 M CB 2.167 34.860 32.600 0.155 0.000 1.755 286 M HN 0.804 nan 8.290 nan 0.000 0.473 287 E N -0.621 119.451 120.200 -0.213 0.000 2.356 287 E HA 0.817 5.167 4.350 0.001 0.000 0.275 287 E C -0.844 175.615 176.600 -0.234 0.000 0.904 287 E CA -0.813 55.335 56.400 -0.420 0.000 0.757 287 E CB 2.595 32.074 29.700 -0.369 0.000 1.232 287 E HN 0.759 nan 8.360 nan 0.000 0.442 288 G N 2.535 111.171 108.800 -0.274 0.000 3.454 288 G HA2 0.003 3.964 3.960 0.001 0.000 0.162 288 G HA3 0.003 3.964 3.960 0.001 0.000 0.162 288 G C 0.312 175.235 174.900 0.039 0.000 1.223 288 G CA 0.093 45.262 45.100 0.116 0.000 1.394 288 G HN 0.541 nan 8.290 nan 0.000 0.709 289 K N -0.050 120.493 120.400 0.240 0.000 2.283 289 K HA 0.086 4.407 4.320 0.001 0.000 0.202 289 K C 0.975 177.667 176.600 0.152 0.000 1.048 289 K CA 2.084 58.487 56.287 0.194 0.000 0.948 289 K CB -0.134 32.520 32.500 0.257 0.000 0.742 289 K HN 0.201 nan 8.250 nan 0.000 0.458 290 T N 0.660 115.254 114.554 0.065 0.000 3.214 290 T HA 0.071 4.421 4.350 0.001 0.000 0.264 290 T C 0.470 175.045 174.700 -0.210 0.000 1.012 290 T CA 0.096 62.237 62.100 0.069 0.000 0.901 290 T CB 0.506 69.430 68.868 0.093 0.000 1.070 290 T HN 0.393 nan 8.240 nan 0.000 0.561 291 S N -0.074 115.426 115.700 -0.334 0.000 2.664 291 S HA 0.038 4.508 4.470 0.001 0.000 0.245 291 S C 1.824 176.113 174.600 -0.518 0.000 1.019 291 S CA -0.147 57.758 58.200 -0.493 0.000 0.996 291 S CB -0.425 62.478 63.200 -0.494 0.000 0.878 291 S HN 0.414 nan 8.310 nan 0.000 0.493 292 T N -0.178 114.170 114.554 -0.344 0.000 2.881 292 T HA -0.180 4.170 4.350 0.001 0.000 0.270 292 T C 2.184 176.703 174.700 -0.301 0.000 1.068 292 T CA 1.228 63.193 62.100 -0.226 0.000 1.131 292 T CB -1.635 67.240 68.868 0.010 0.000 0.871 292 T HN 0.789 nan 8.240 nan 0.000 0.479 293 C N 1.798 120.681 119.300 -0.694 0.000 2.398 293 C HA 0.186 4.646 4.460 0.001 0.000 0.279 293 C C 3.092 177.873 174.990 -0.348 0.000 1.250 293 C CA 0.174 58.810 59.018 -0.635 0.000 1.786 293 C CB -1.834 25.108 27.740 -1.329 0.000 2.018 293 C HN 0.661 nan 8.230 nan 0.000 0.494 294 A N 0.922 123.526 122.820 -0.359 0.000 1.887 294 A HA 0.381 4.701 4.320 0.001 0.000 0.212 294 A C 0.759 178.393 177.584 0.083 0.000 1.198 294 A CA 1.326 53.284 52.037 -0.132 0.000 0.628 294 A CB -0.446 18.492 19.000 -0.103 0.000 0.847 294 A HN 1.022 nan 8.150 nan 0.000 0.449 295 H N -3.668 115.411 119.070 0.015 0.000 3.005 295 H HA 0.569 5.125 4.556 0.001 0.000 0.311 295 H C -0.663 174.643 175.328 -0.038 0.000 1.366 295 H CA -0.116 55.968 56.048 0.061 0.000 1.210 295 H CB 0.214 30.120 29.762 0.239 0.000 1.894 295 H HN 0.026 nan 8.280 nan 0.000 0.520 296 S N 0.425 116.153 115.700 0.047 0.000 2.580 296 S HA 0.419 4.890 4.470 0.001 0.000 0.274 296 S C -0.603 173.987 174.600 -0.017 0.000 1.329 296 S CA 0.331 58.524 58.200 -0.013 0.000 1.036 296 S CB -0.084 63.104 63.200 -0.020 0.000 0.919 296 S HN 0.801 nan 8.310 nan 0.000 0.515 297 D N 0.530 120.926 120.400 -0.007 0.000 2.664 297 D HA 0.317 4.958 4.640 0.001 0.000 0.292 297 D C -0.477 175.817 176.300 -0.010 0.000 1.214 297 D CA -0.769 53.208 54.000 -0.039 0.000 0.932 297 D CB 0.854 41.671 40.800 0.028 0.000 1.420 297 D HN 0.254 nan 8.370 nan 0.000 0.471 298 V N -0.008 119.888 119.914 -0.029 0.000 3.276 298 V HA 0.221 4.342 4.120 0.001 0.000 0.319 298 V C 0.004 176.125 176.094 0.045 0.000 1.427 298 V CA 0.068 62.372 62.300 0.007 0.000 1.102 298 V CB -0.063 31.749 31.823 -0.019 0.000 1.020 298 V HN 0.660 nan 8.190 nan 0.000 0.456 299 M N -1.209 118.439 119.600 0.079 0.000 3.320 299 M HA 0.473 4.953 4.480 0.001 0.000 0.414 299 M C 1.059 177.465 176.300 0.177 0.000 1.553 299 M CA 0.190 55.564 55.300 0.123 0.000 0.742 299 M CB -0.595 32.087 32.600 0.137 0.000 1.434 299 M HN -0.019 nan 8.290 nan 0.000 0.505 300 G N 2.397 111.292 108.800 0.158 0.000 2.440 300 G HA2 -0.238 3.723 3.960 0.001 0.000 0.218 300 G HA3 -0.238 3.723 3.960 0.001 0.000 0.218 300 G C 1.148 176.181 174.900 0.221 0.000 1.154 300 G CA 1.439 46.656 45.100 0.196 0.000 0.767 300 G HN 0.644 nan 8.290 nan 0.000 0.552 301 N N -0.456 118.325 118.700 0.136 0.000 2.368 301 N HA 0.140 4.881 4.740 0.001 0.000 0.178 301 N C 2.029 177.566 175.510 0.044 0.000 1.021 301 N CA 0.203 53.296 53.050 0.072 0.000 0.875 301 N CB -0.103 38.408 38.487 0.040 0.000 1.020 301 N HN 0.227 nan 8.380 nan 0.000 0.433 302 L N 1.777 123.043 121.223 0.072 0.000 2.064 302 L HA -0.206 4.135 4.340 0.001 0.000 0.216 302 L C 1.925 178.840 176.870 0.075 0.000 1.077 302 L CA 1.335 56.215 54.840 0.066 0.000 0.766 302 L CB -0.347 41.749 42.059 0.062 0.000 0.890 302 L HN 0.147 nan 8.230 nan 0.000 0.435 303 V N -3.262 116.726 119.914 0.122 0.000 2.867 303 V HA -0.245 3.875 4.120 0.001 0.000 0.260 303 V C 2.206 178.323 176.094 0.039 0.000 1.099 303 V CA 1.782 64.162 62.300 0.133 0.000 1.122 303 V CB -0.876 31.081 31.823 0.224 0.000 0.708 303 V HN 0.503 nan 8.190 nan 0.000 0.490 304 M N 0.909 120.431 119.600 -0.130 0.000 2.476 304 M HA -0.101 4.380 4.480 0.001 0.000 0.262 304 M C 2.385 178.604 176.300 -0.136 0.000 1.079 304 M CA 1.623 56.696 55.300 -0.379 0.000 1.104 304 M CB -0.385 31.784 32.600 -0.718 0.000 1.409 304 M HN 0.687 nan 8.290 nan 0.000 0.467 305 Q N 0.291 120.080 119.800 -0.018 0.000 2.133 305 Q HA -0.213 4.127 4.340 0.001 0.000 0.208 305 Q C 0.843 176.869 176.000 0.045 0.000 0.991 305 Q CA 1.802 57.637 55.803 0.053 0.000 0.867 305 Q CB -0.332 28.443 28.738 0.061 0.000 0.911 305 Q HN 0.577 nan 8.270 nan 0.000 0.417 306 C N 1.677 120.979 119.300 0.004 0.000 3.061 306 C HA 0.430 4.891 4.460 0.001 0.000 0.249 306 C C 0.719 175.719 174.990 0.017 0.000 2.060 306 C CA -1.374 57.625 59.018 -0.032 0.000 1.649 306 C CB -1.090 26.559 27.740 -0.152 0.000 3.268 306 C HN 0.645 nan 8.230 nan 0.000 0.457 307 C N -0.286 119.039 119.300 0.041 0.000 2.657 307 C HA 0.526 4.986 4.460 0.001 0.000 0.404 307 C C 0.906 175.925 174.990 0.048 0.000 1.291 307 C CA 0.429 59.468 59.018 0.035 0.000 2.218 307 C CB 0.174 27.932 27.740 0.030 0.000 2.687 307 C HN 0.653 nan 8.230 nan 0.000 0.634 308 D N -0.228 120.195 120.400 0.038 0.000 2.422 308 D HA 0.197 4.837 4.640 0.001 0.000 0.218 308 D C 0.128 176.447 176.300 0.032 0.000 1.047 308 D CA 0.375 54.388 54.000 0.021 0.000 0.885 308 D CB 0.294 41.089 40.800 -0.008 0.000 1.035 308 D HN 0.721 nan 8.370 nan 0.000 0.502 309 C N 0.219 119.560 119.300 0.069 0.000 2.802 309 C HA 0.522 4.983 4.460 0.001 0.000 0.307 309 C C -1.281 173.841 174.990 0.220 0.000 1.222 309 C CA -1.136 57.946 59.018 0.106 0.000 1.580 309 C CB 1.523 29.300 27.740 0.062 0.000 2.119 309 C HN 0.363 nan 8.230 nan 0.000 0.479 310 W N 2.402 123.671 121.300 -0.051 0.000 2.587 310 W HA 0.550 5.211 4.660 0.001 0.000 0.324 310 W C -0.537 175.952 176.519 -0.051 0.000 1.008 310 W CA -0.045 57.264 57.345 -0.059 0.000 1.265 310 W CB 1.701 31.121 29.460 -0.066 0.000 1.328 310 W HN 0.713 nan 8.180 nan 0.000 0.432 311 S N 3.355 118.819 115.700 -0.393 0.000 2.578 311 S HA 0.228 4.699 4.470 0.001 0.000 0.301 311 S C 0.687 174.949 174.600 -0.562 0.000 1.091 311 S CA -0.640 57.335 58.200 -0.375 0.000 1.032 311 S CB 1.225 64.284 63.200 -0.235 0.000 1.064 311 S HN 0.630 nan 8.310 nan 0.000 0.508 312 N N 1.963 120.431 118.700 -0.388 0.000 2.270 312 N HA 0.023 4.764 4.740 0.001 0.000 0.198 312 N C 0.644 175.922 175.510 -0.386 0.000 1.117 312 N CA 1.007 53.812 53.050 -0.408 0.000 0.845 312 N CB -0.167 38.139 38.487 -0.301 0.000 0.980 312 N HN 0.838 nan 8.380 nan 0.000 0.486 313 E N -0.021 120.005 120.200 -0.290 0.000 4.429 313 E HA -0.257 4.093 4.350 0.001 0.000 0.185 313 E C -0.914 175.580 176.600 -0.176 0.000 1.272 313 E CA 2.108 58.395 56.400 -0.187 0.000 2.340 313 E CB -1.660 27.971 29.700 -0.114 0.000 1.837 313 E HN 0.339 nan 8.360 nan 0.000 0.389 314 S N -1.600 113.968 115.700 -0.221 0.000 2.606 314 S HA 0.591 5.061 4.470 0.001 0.000 0.290 314 S C -2.118 172.338 174.600 -0.239 0.000 1.103 314 S CA -0.098 57.993 58.200 -0.182 0.000 0.870 314 S CB 1.342 64.482 63.200 -0.100 0.000 1.077 314 S HN 1.035 nan 8.310 nan 0.000 0.448 315 V N 3.723 123.529 119.914 -0.179 0.000 2.969 315 V HA 0.576 4.697 4.120 0.001 0.000 0.304 315 V C -0.575 175.477 176.094 -0.071 0.000 1.192 315 V CA -0.632 61.552 62.300 -0.193 0.000 0.962 315 V CB 1.908 33.534 31.823 -0.328 0.000 1.045 315 V HN 0.997 nan 8.190 nan 0.000 0.428 316 E N 3.818 123.967 120.200 -0.084 0.000 2.344 316 E HA 0.088 4.438 4.350 0.001 0.000 0.270 316 E C -1.173 175.346 176.600 -0.135 0.000 1.021 316 E CA -0.376 55.999 56.400 -0.042 0.000 0.887 316 E CB 0.574 30.299 29.700 0.042 0.000 0.997 316 E HN 0.670 nan 8.360 nan 0.000 0.429 317 Y N 7.420 127.654 120.300 -0.110 0.000 2.784 317 Y HA -0.012 4.539 4.550 0.001 0.000 0.355 317 Y C -0.247 175.613 175.900 -0.067 0.000 1.198 317 Y CA 0.558 58.593 58.100 -0.109 0.000 1.588 317 Y CB -0.363 38.044 38.460 -0.088 0.000 1.220 317 Y HN 0.462 nan 8.280 nan 0.000 0.517 318 H N 2.171 121.063 119.070 -0.297 0.000 2.984 318 H HA 0.679 5.235 4.556 0.001 0.000 0.277 318 H C -0.671 174.468 175.328 -0.315 0.000 1.502 318 H CA -1.151 54.702 56.048 -0.325 0.000 1.195 318 H CB 1.056 30.736 29.762 -0.136 0.000 1.866 318 H HN 0.654 nan 8.280 nan 0.000 0.594 319 G N 0.089 108.922 108.800 0.055 0.000 2.389 319 G HA2 0.461 4.421 3.960 0.001 0.000 0.317 319 G HA3 0.461 4.421 3.960 0.001 0.000 0.317 319 G C -0.662 174.283 174.900 0.074 0.000 1.137 319 G CA -0.448 44.655 45.100 0.005 0.000 0.870 319 G HN 0.522 nan 8.290 nan 0.000 0.496 320 E N 0.448 120.660 120.200 0.021 0.000 2.378 320 E HA 0.338 4.689 4.350 0.001 0.000 0.265 320 E C 0.504 177.123 176.600 0.032 0.000 0.932 320 E CA -0.940 55.426 56.400 -0.056 0.000 0.795 320 E CB 1.181 30.854 29.700 -0.045 0.000 1.296 320 E HN 0.224 nan 8.360 nan 0.000 0.438 321 F N 0.709 120.662 119.950 0.006 0.000 2.120 321 F HA -0.073 4.454 4.527 0.001 0.000 0.300 321 F C 2.142 177.938 175.800 -0.008 0.000 1.095 321 F CA 1.729 59.727 58.000 -0.004 0.000 1.249 321 F CB -0.951 38.044 39.000 -0.008 0.000 0.995 321 F HN 0.605 nan 8.300 nan 0.000 0.480 322 G N -1.161 107.737 108.800 0.164 0.000 3.088 322 G HA2 0.430 4.390 3.960 0.001 0.000 0.212 322 G HA3 0.430 4.390 3.960 0.001 0.000 0.212 322 G C 0.756 175.690 174.900 0.057 0.000 1.173 322 G CA 0.564 45.715 45.100 0.085 0.000 0.779 322 G HN 0.780 nan 8.290 nan 0.000 0.540 323 G N -1.152 107.684 108.800 0.060 0.000 2.318 323 G HA2 0.067 4.027 3.960 0.001 0.000 0.367 323 G HA3 0.067 4.027 3.960 0.001 0.000 0.367 323 G C -0.411 174.501 174.900 0.020 0.000 1.260 323 G CA -0.340 44.786 45.100 0.044 0.000 1.055 323 G HN 0.315 nan 8.290 nan 0.000 0.484 324 T N 0.584 115.147 114.554 0.015 0.000 2.930 324 T HA 0.413 4.763 4.350 0.001 0.000 0.306 324 T C 1.908 176.619 174.700 0.019 0.000 1.045 324 T CA 1.117 63.200 62.100 -0.030 0.000 1.134 324 T CB 1.007 69.894 68.868 0.031 0.000 0.961 324 T HN 0.836 nan 8.240 nan 0.000 0.545 325 T N 2.716 117.253 114.554 -0.028 0.000 2.680 325 T HA -0.177 4.174 4.350 0.001 0.000 0.268 325 T C 1.994 176.842 174.700 0.246 0.000 1.033 325 T CA 2.180 64.328 62.100 0.079 0.000 1.152 325 T CB -0.313 68.495 68.868 -0.101 0.000 0.859 325 T HN 0.609 nan 8.240 nan 0.000 0.452 326 V N -0.820 119.231 119.914 0.227 0.000 3.041 326 V HA 0.008 4.128 4.120 0.001 0.000 0.260 326 V C 2.084 178.288 176.094 0.183 0.000 1.105 326 V CA 1.189 63.637 62.300 0.246 0.000 1.125 326 V CB -0.756 31.194 31.823 0.212 0.000 0.730 326 V HN 0.478 nan 8.190 nan 0.000 0.479 327 Q N -0.153 119.729 119.800 0.136 0.000 2.096 327 Q HA -0.081 4.259 4.340 0.001 0.000 0.197 327 Q C 2.456 178.494 176.000 0.065 0.000 0.964 327 Q CA 1.941 57.800 55.803 0.093 0.000 0.838 327 Q CB -0.345 28.439 28.738 0.077 0.000 0.906 327 Q HN 0.742 nan 8.270 nan 0.000 0.444 328 C N -0.227 119.084 119.300 0.017 0.000 2.413 328 C HA -0.166 4.295 4.460 0.001 0.000 0.277 328 C C 2.180 177.054 174.990 -0.194 0.000 1.228 328 C CA 0.671 59.604 59.018 -0.140 0.000 1.731 328 C CB -1.240 26.329 27.740 -0.286 0.000 2.042 328 C HN 0.636 nan 8.230 nan 0.000 0.468 329 W N 1.743 123.050 121.300 0.011 0.000 2.436 329 W HA -0.074 4.586 4.660 0.001 0.000 0.284 329 W C 2.875 179.378 176.519 -0.027 0.000 1.225 329 W CA 1.274 58.610 57.345 -0.014 0.000 1.271 329 W CB -0.661 28.775 29.460 -0.039 0.000 1.114 329 W HN 0.415 nan 8.180 nan 0.000 0.559 330 S N -0.205 115.593 115.700 0.164 0.000 2.406 330 S HA -0.210 4.260 4.470 0.001 0.000 0.228 330 S C 1.670 176.240 174.600 -0.052 0.000 1.020 330 S CA 1.305 59.537 58.200 0.053 0.000 0.965 330 S CB -0.595 62.635 63.200 0.049 0.000 0.798 330 S HN 0.429 nan 8.310 nan 0.000 0.488 331 E N 1.155 121.364 120.200 0.015 0.000 2.153 331 E HA -0.134 4.217 4.350 0.001 0.000 0.194 331 E C 1.587 178.241 176.600 0.091 0.000 0.988 331 E CA 1.635 58.072 56.400 0.061 0.000 0.811 331 E CB -0.258 29.576 29.700 0.224 0.000 0.746 331 E HN 0.683 nan 8.360 nan 0.000 0.466 332 T N 1.069 115.672 114.554 0.081 0.000 2.770 332 T HA -0.053 4.298 4.350 0.001 0.000 0.258 332 T C 1.922 176.716 174.700 0.158 0.000 1.039 332 T CA 0.834 63.015 62.100 0.136 0.000 1.143 332 T CB -0.253 68.644 68.868 0.050 0.000 0.866 332 T HN 0.127 nan 8.240 nan 0.000 0.428 333 L N 1.093 122.385 121.223 0.115 0.000 2.034 333 L HA -0.253 4.087 4.340 0.001 0.000 0.217 333 L C 3.037 179.944 176.870 0.061 0.000 1.077 333 L CA 1.670 56.593 54.840 0.139 0.000 0.769 333 L CB -0.744 41.319 42.059 0.006 0.000 0.890 333 L HN 0.286 nan 8.230 nan 0.000 0.435 334 A N -1.338 121.322 122.820 -0.267 0.000 1.930 334 A HA -0.207 4.113 4.320 0.001 0.000 0.217 334 A C 2.023 179.286 177.584 -0.535 0.000 1.175 334 A CA 1.275 52.873 52.037 -0.732 0.000 0.627 334 A CB -0.713 17.117 19.000 -1.950 0.000 0.815 334 A HN 0.359 nan 8.150 nan 0.000 0.443 335 Y N 0.778 120.958 120.300 -0.201 0.000 2.242 335 Y HA -0.155 4.395 4.550 0.001 0.000 0.291 335 Y C 2.194 178.108 175.900 0.022 0.000 1.137 335 Y CA 1.396 59.534 58.100 0.063 0.000 1.181 335 Y CB -0.214 38.321 38.460 0.124 0.000 0.989 335 Y HN 0.327 nan 8.280 nan 0.000 0.527 336 D N -0.836 119.670 120.400 0.176 0.000 2.116 336 D HA -0.222 4.418 4.640 0.001 0.000 0.193 336 D C 2.254 178.486 176.300 -0.112 0.000 0.998 336 D CA 1.739 55.758 54.000 0.031 0.000 0.836 336 D CB -0.738 40.127 40.800 0.109 0.000 0.951 336 D HN 0.319 nan 8.370 nan 0.000 0.449 337 C N 1.034 120.297 119.300 -0.061 0.000 2.435 337 C HA 0.034 4.495 4.460 0.001 0.000 0.279 337 C C 2.900 177.869 174.990 -0.035 0.000 1.321 337 C CA 0.454 59.420 59.018 -0.086 0.000 1.752 337 C CB -1.036 26.695 27.740 -0.015 0.000 1.959 337 C HN 0.363 nan 8.230 nan 0.000 0.500 338 A N 0.351 123.186 122.820 0.026 0.000 1.902 338 A HA -0.147 4.174 4.320 0.001 0.000 0.217 338 A C 2.037 179.652 177.584 0.052 0.000 1.181 338 A CA 1.615 53.700 52.037 0.081 0.000 0.623 338 A CB -0.630 18.473 19.000 0.172 0.000 0.818 338 A HN 0.483 nan 8.150 nan 0.000 0.443 339 L N -0.577 120.662 121.223 0.026 0.000 1.989 339 L HA -0.176 4.165 4.340 0.001 0.000 0.211 339 L C 2.598 179.419 176.870 -0.082 0.000 1.071 339 L CA 2.316 57.145 54.840 -0.019 0.000 0.749 339 L CB -0.477 41.551 42.059 -0.051 0.000 0.890 339 L HN 0.455 nan 8.230 nan 0.000 0.431 340 M N -0.783 118.681 119.600 -0.227 0.000 2.080 340 M HA -0.226 4.255 4.480 0.001 0.000 0.260 340 M C 1.912 178.223 176.300 0.018 0.000 1.068 340 M CA 1.799 56.873 55.300 -0.377 0.000 1.109 340 M CB -0.546 31.547 32.600 -0.847 0.000 1.342 340 M HN 0.329 nan 8.290 nan 0.000 0.405 341 N N -0.267 118.453 118.700 0.034 0.000 2.244 341 N HA -0.091 4.650 4.740 0.001 0.000 0.183 341 N C 1.613 177.184 175.510 0.101 0.000 1.016 341 N CA 1.603 54.721 53.050 0.113 0.000 0.866 341 N CB -0.719 37.830 38.487 0.104 0.000 0.980 341 N HN 0.327 nan 8.380 nan 0.000 0.430 342 T N 0.671 115.269 114.554 0.072 0.000 2.788 342 T HA -0.051 4.299 4.350 0.001 0.000 0.268 342 T C 1.932 176.679 174.700 0.078 0.000 1.044 342 T CA 1.271 63.410 62.100 0.065 0.000 1.139 342 T CB -0.238 68.662 68.868 0.054 0.000 0.867 342 T HN 0.335 nan 8.240 nan 0.000 0.454 343 A N 1.064 123.952 122.820 0.113 0.000 1.930 343 A HA 0.092 4.413 4.320 0.001 0.000 0.217 343 A C 2.274 179.929 177.584 0.119 0.000 1.175 343 A CA 0.938 53.059 52.037 0.139 0.000 0.627 343 A CB -0.739 18.406 19.000 0.242 0.000 0.815 343 A HN 0.446 nan 8.150 nan 0.000 0.443 344 L N -0.378 120.943 121.223 0.163 0.000 1.970 344 L HA -0.205 4.136 4.340 0.001 0.000 0.212 344 L C 2.599 179.503 176.870 0.056 0.000 1.071 344 L CA 1.489 56.385 54.840 0.092 0.000 0.751 344 L CB -0.593 41.547 42.059 0.134 0.000 0.889 344 L HN 0.306 nan 8.230 nan 0.000 0.432 345 E N -0.313 119.926 120.200 0.066 0.000 2.209 345 E HA -0.176 4.174 4.350 0.001 0.000 0.196 345 E C 1.924 178.542 176.600 0.030 0.000 0.993 345 E CA 1.771 58.197 56.400 0.044 0.000 0.819 345 E CB -0.386 29.339 29.700 0.043 0.000 0.745 345 E HN 0.604 nan 8.360 nan 0.000 0.477 346 T N -2.841 111.732 114.554 0.032 0.000 3.092 346 T HA 0.304 4.655 4.350 0.001 0.000 0.258 346 T C 0.358 175.064 174.700 0.011 0.000 1.031 346 T CA -0.320 61.793 62.100 0.021 0.000 0.925 346 T CB 0.232 69.115 68.868 0.024 0.000 1.036 346 T HN -0.136 nan 8.240 nan 0.000 0.544 347 K N 0.788 121.190 120.400 0.005 0.000 3.192 347 K HA -0.146 4.174 4.320 0.001 0.000 0.278 347 K C -0.084 176.504 176.600 -0.019 0.000 1.164 347 K CA 0.834 57.112 56.287 -0.016 0.000 0.816 347 K CB -2.414 30.075 32.500 -0.017 0.000 1.256 347 K HN 0.634 nan 8.250 nan 0.000 0.497 348 N N -0.321 118.377 118.700 -0.002 0.000 2.235 348 N HA 0.017 4.758 4.740 0.001 0.000 0.231 348 N C 0.586 176.101 175.510 0.008 0.000 1.177 348 N CA 0.203 53.255 53.050 0.003 0.000 0.874 348 N CB 0.564 39.066 38.487 0.025 0.000 1.097 348 N HN 0.352 nan 8.380 nan 0.000 0.518 349 D N 1.334 121.705 120.400 -0.048 0.000 2.144 349 D HA -0.199 4.442 4.640 0.001 0.000 0.200 349 D C 1.270 177.402 176.300 -0.280 0.000 0.978 349 D CA 1.186 55.085 54.000 -0.169 0.000 0.833 349 D CB 0.044 40.531 40.800 -0.522 0.000 0.961 349 D HN 0.204 nan 8.370 nan 0.000 0.470 350 K N 0.419 120.679 120.400 -0.233 0.000 2.057 350 K HA -0.051 4.269 4.320 0.001 0.000 0.206 350 K C 2.363 178.899 176.600 -0.106 0.000 1.050 350 K CA 0.697 56.852 56.287 -0.220 0.000 0.935 350 K CB -0.203 32.187 32.500 -0.183 0.000 0.715 350 K HN 0.020 nan 8.250 nan 0.000 0.439 351 V N 1.804 121.689 119.914 -0.048 0.000 2.407 351 V HA -0.204 3.917 4.120 0.001 0.000 0.248 351 V C 2.043 178.154 176.094 0.028 0.000 1.055 351 V CA 1.409 63.707 62.300 -0.004 0.000 1.049 351 V CB -0.170 31.655 31.823 0.004 0.000 0.662 351 V HN 0.243 nan 8.190 nan 0.000 0.455 352 L N 0.832 122.092 121.223 0.061 0.000 2.056 352 L HA -0.069 4.271 4.340 0.001 0.000 0.207 352 L C 2.640 179.603 176.870 0.156 0.000 1.078 352 L CA 2.383 57.296 54.840 0.121 0.000 0.749 352 L CB -1.110 41.067 42.059 0.197 0.000 0.901 352 L HN 0.349 nan 8.230 nan 0.000 0.433 353 R N 0.010 120.613 120.500 0.172 0.000 2.113 353 R HA -0.232 4.108 4.340 0.001 0.000 0.244 353 R C 1.689 178.021 176.300 0.053 0.000 1.142 353 R CA 2.409 58.552 56.100 0.071 0.000 0.953 353 R CB -0.925 29.224 30.300 -0.253 0.000 0.860 353 R HN 0.454 nan 8.270 nan 0.000 0.438 354 D N 0.502 120.934 120.400 0.054 0.000 2.149 354 D HA -0.105 4.535 4.640 0.001 0.000 0.201 354 D C 1.970 178.318 176.300 0.080 0.000 0.972 354 D CA 0.546 54.613 54.000 0.112 0.000 0.835 354 D CB -0.150 40.703 40.800 0.088 0.000 0.966 354 D HN 0.134 nan 8.370 nan 0.000 0.476 355 L N 0.326 121.585 121.223 0.061 0.000 2.046 355 L HA -0.075 4.266 4.340 0.001 0.000 0.208 355 L C 2.378 179.275 176.870 0.045 0.000 1.077 355 L CA 1.395 56.264 54.840 0.049 0.000 0.747 355 L CB -0.785 41.298 42.059 0.040 0.000 0.896 355 L HN 0.065 nan 8.230 nan 0.000 0.432 356 M N -2.210 117.416 119.600 0.043 0.000 2.077 356 M HA -0.244 4.236 4.480 0.001 0.000 0.261 356 M C 2.194 178.519 176.300 0.041 0.000 1.070 356 M CA 1.626 56.940 55.300 0.024 0.000 1.125 356 M CB -0.496 32.099 32.600 -0.008 0.000 1.339 356 M HN 0.253 nan 8.290 nan 0.000 0.409 357 M N 0.638 120.279 119.600 0.068 0.000 2.073 357 M HA -0.224 4.257 4.480 0.001 0.000 0.258 357 M C 2.133 178.433 176.300 0.001 0.000 1.070 357 M CA 2.016 57.350 55.300 0.058 0.000 1.103 357 M CB -0.775 31.909 32.600 0.139 0.000 1.321 357 M HN 0.327 nan 8.290 nan 0.000 0.405 358 L N 0.659 121.892 121.223 0.018 0.000 2.131 358 L HA -0.119 4.222 4.340 0.001 0.000 0.210 358 L C 2.671 179.573 176.870 0.054 0.000 1.092 358 L CA 2.237 57.088 54.840 0.018 0.000 0.759 358 L CB -1.114 40.978 42.059 0.055 0.000 0.903 358 L HN 0.544 nan 8.230 nan 0.000 0.435 359 S N -0.616 115.117 115.700 0.055 0.000 2.372 359 S HA -0.212 4.258 4.470 0.001 0.000 0.227 359 S C 1.420 176.067 174.600 0.078 0.000 1.044 359 S CA 2.063 60.303 58.200 0.068 0.000 1.050 359 S CB -0.312 62.921 63.200 0.055 0.000 0.901 359 S HN 0.658 nan 8.310 nan 0.000 0.447 360 D N -0.434 119.997 120.400 0.053 0.000 2.433 360 D HA 0.146 4.787 4.640 0.001 0.000 0.211 360 D C 1.706 178.012 176.300 0.011 0.000 1.114 360 D CA -0.096 53.938 54.000 0.057 0.000 0.837 360 D CB -0.294 40.543 40.800 0.062 0.000 0.984 360 D HN 0.470 nan 8.370 nan 0.000 0.505 361 R N 0.497 120.937 120.500 -0.099 0.000 2.133 361 R HA -0.208 4.132 4.340 0.001 0.000 0.247 361 R C 0.700 176.858 176.300 -0.237 0.000 1.151 361 R CA 1.543 57.457 56.100 -0.310 0.000 0.971 361 R CB -0.105 29.827 30.300 -0.614 0.000 0.866 361 R HN 0.175 nan 8.270 nan 0.000 0.447 362 Y N -0.954 119.439 120.300 0.155 0.000 2.507 362 Y HA 0.268 4.818 4.550 0.001 0.000 0.254 362 Y C 1.928 177.890 175.900 0.102 0.000 1.171 362 Y CA -0.292 57.899 58.100 0.151 0.000 1.238 362 Y CB 0.134 38.660 38.460 0.109 0.000 1.148 362 Y HN 0.001 nan 8.280 nan 0.000 0.525 363 R N 0.676 121.293 120.500 0.195 0.000 2.115 363 R HA -0.042 4.298 4.340 0.001 0.000 0.230 363 R C -0.453 175.928 176.300 0.134 0.000 1.111 363 R CA 1.510 57.697 56.100 0.145 0.000 0.976 363 R CB 0.233 30.599 30.300 0.109 0.000 0.870 363 R HN 0.341 nan 8.270 nan 0.000 0.445 364 D N -3.630 116.854 120.400 0.139 0.000 2.720 364 D HA 0.095 4.735 4.640 0.001 0.000 0.239 364 D C -2.253 174.128 176.300 0.134 0.000 1.218 364 D CA -1.171 52.912 54.000 0.139 0.000 0.748 364 D CB 1.797 42.675 40.800 0.130 0.000 1.387 364 D HN -0.276 nan 8.370 nan 0.000 0.438 365 P HA -0.175 nan 4.420 nan 0.000 0.218 365 P C 0.875 178.242 177.300 0.112 0.000 1.148 365 P CA 1.254 64.420 63.100 0.110 0.000 0.822 365 P CB 0.259 32.008 31.700 0.082 0.000 0.784 366 Q N -0.517 119.323 119.800 0.066 0.000 2.226 366 Q HA -0.077 4.263 4.340 0.001 0.000 0.204 366 Q C 2.226 178.242 176.000 0.027 0.000 0.975 366 Q CA 1.589 57.399 55.803 0.012 0.000 0.866 366 Q CB -0.438 28.252 28.738 -0.081 0.000 0.915 366 Q HN 0.254 nan 8.270 nan 0.000 0.440 367 A N -0.322 122.531 122.820 0.055 0.000 1.911 367 A HA -0.121 4.199 4.320 0.001 0.000 0.212 367 A C 1.771 179.379 177.584 0.040 0.000 1.189 367 A CA 0.466 52.533 52.037 0.050 0.000 0.639 367 A CB -0.697 18.336 19.000 0.054 0.000 0.839 367 A HN 0.421 nan 8.150 nan 0.000 0.449 368 Y N -0.084 120.185 120.300 -0.052 0.000 2.151 368 Y HA -0.278 4.272 4.550 0.001 0.000 0.284 368 Y C 2.418 178.272 175.900 -0.078 0.000 1.166 368 Y CA 2.450 60.491 58.100 -0.099 0.000 1.163 368 Y CB -0.112 38.306 38.460 -0.071 0.000 0.974 368 Y HN 0.317 nan 8.280 nan 0.000 0.511 369 M N -1.043 118.615 119.600 0.098 0.000 2.229 369 M HA -0.124 4.356 4.480 0.001 0.000 0.264 369 M C 1.309 177.586 176.300 -0.037 0.000 1.063 369 M CA 1.481 56.801 55.300 0.032 0.000 1.114 369 M CB -0.421 32.226 32.600 0.078 0.000 1.387 369 M HN 0.380 nan 8.290 nan 0.000 0.420 370 L N 0.717 121.928 121.223 -0.019 0.000 2.554 370 L HA 0.249 4.590 4.340 0.001 0.000 0.226 370 L C 1.090 177.943 176.870 -0.029 0.000 1.137 370 L CA 0.235 55.077 54.840 0.005 0.000 0.863 370 L CB -1.594 40.502 42.059 0.061 0.000 0.985 370 L HN 0.168 nan 8.230 nan 0.000 0.451 371 A N -0.681 122.062 122.820 -0.128 0.000 2.567 371 A HA -0.070 4.251 4.320 0.001 0.000 0.240 371 A C 1.199 178.673 177.584 -0.185 0.000 1.053 371 A CA 0.289 52.214 52.037 -0.186 0.000 0.755 371 A CB -0.467 18.303 19.000 -0.383 0.000 0.978 371 A HN 0.526 nan 8.150 nan 0.000 0.507 372 Y N 1.749 121.985 120.300 -0.107 0.000 2.241 372 Y HA -0.288 4.263 4.550 0.001 0.000 0.286 372 Y C 1.643 177.499 175.900 -0.073 0.000 1.166 372 Y CA 1.659 59.706 58.100 -0.089 0.000 1.203 372 Y CB -0.564 37.828 38.460 -0.114 0.000 0.977 372 Y HN 0.692 nan 8.280 nan 0.000 0.529 373 D N -0.084 119.868 120.400 -0.746 0.000 2.123 373 D HA -0.189 4.452 4.640 0.001 0.000 0.200 373 D C 1.260 177.451 176.300 -0.181 0.000 0.976 373 D CA 1.302 55.035 54.000 -0.447 0.000 0.831 373 D CB -0.743 39.735 40.800 -0.537 0.000 0.974 373 D HN 0.402 nan 8.370 nan 0.000 0.469 374 N N 1.277 119.840 118.700 -0.227 0.000 2.216 374 N HA -0.016 4.724 4.740 0.001 0.000 0.183 374 N C 1.993 177.474 175.510 -0.048 0.000 1.017 374 N CA 1.500 54.470 53.050 -0.133 0.000 0.861 374 N CB -0.428 37.933 38.487 -0.210 0.000 0.986 374 N HN 0.338 nan 8.380 nan 0.000 0.428 375 A N 0.431 123.228 122.820 -0.039 0.000 1.902 375 A HA -0.196 4.125 4.320 0.001 0.000 0.217 375 A C 2.154 179.755 177.584 0.028 0.000 1.181 375 A CA 1.109 53.148 52.037 0.004 0.000 0.623 375 A CB -1.033 17.983 19.000 0.026 0.000 0.818 375 A HN 0.387 nan 8.150 nan 0.000 0.443 376 Y N 0.117 120.384 120.300 -0.055 0.000 2.128 376 Y HA -0.246 4.304 4.550 0.001 0.000 0.284 376 Y C 2.605 178.484 175.900 -0.034 0.000 1.154 376 Y CA 2.316 60.393 58.100 -0.038 0.000 1.149 376 Y CB -0.294 38.146 38.460 -0.033 0.000 0.976 376 Y HN 0.288 nan 8.280 nan 0.000 0.505 377 R N -0.408 120.159 120.500 0.112 0.000 2.103 377 R HA -0.197 4.143 4.340 0.001 0.000 0.242 377 R C 2.043 178.320 176.300 -0.039 0.000 1.142 377 R CA 2.036 58.156 56.100 0.034 0.000 0.960 377 R CB -0.600 29.722 30.300 0.037 0.000 0.858 377 R HN 0.346 nan 8.270 nan 0.000 0.439 378 V N -0.085 119.805 119.914 -0.041 0.000 2.407 378 V HA -0.168 3.952 4.120 0.001 0.000 0.248 378 V C 2.363 178.405 176.094 -0.087 0.000 1.055 378 V CA 2.037 64.307 62.300 -0.049 0.000 1.049 378 V CB -0.849 30.955 31.823 -0.032 0.000 0.662 378 V HN 0.657 nan 8.190 nan 0.000 0.455 379 G N -1.194 107.523 108.800 -0.138 0.000 2.432 379 G HA2 -0.267 3.693 3.960 0.001 0.000 0.219 379 G HA3 -0.267 3.693 3.960 0.001 0.000 0.219 379 G C 1.497 176.271 174.900 -0.210 0.000 1.135 379 G CA 0.715 45.700 45.100 -0.192 0.000 0.767 379 G HN 0.545 nan 8.290 nan 0.000 0.550 380 Q N 0.565 120.222 119.800 -0.237 0.000 2.119 380 Q HA -0.091 4.249 4.340 0.001 0.000 0.201 380 Q C 2.968 178.915 176.000 -0.089 0.000 0.972 380 Q CA 1.602 57.303 55.803 -0.170 0.000 0.847 380 Q CB -0.140 28.523 28.738 -0.125 0.000 0.903 380 Q HN 0.645 nan 8.270 nan 0.000 0.433 381 S N 0.041 115.696 115.700 -0.074 0.000 2.423 381 S HA -0.094 4.377 4.470 0.001 0.000 0.231 381 S C 1.849 176.416 174.600 -0.055 0.000 1.014 381 S CA 0.627 58.795 58.200 -0.053 0.000 0.965 381 S CB -0.262 62.910 63.200 -0.047 0.000 0.785 381 S HN 0.264 nan 8.310 nan 0.000 0.495 382 I N 2.069 122.603 120.570 -0.061 0.000 2.193 382 I HA -0.104 4.066 4.170 0.001 0.000 0.240 382 I C 2.670 178.771 176.117 -0.027 0.000 1.084 382 I CA 1.229 62.500 61.300 -0.047 0.000 1.365 382 I CB -0.409 37.563 38.000 -0.047 0.000 1.064 382 I HN 0.351 nan 8.210 nan 0.000 0.410 383 V N 0.060 119.956 119.914 -0.030 0.000 2.667 383 V HA -0.198 3.923 4.120 0.001 0.000 0.252 383 V C 2.378 178.474 176.094 0.004 0.000 1.065 383 V CA 1.627 63.929 62.300 0.003 0.000 1.083 383 V CB -1.240 30.585 31.823 0.004 0.000 0.692 383 V HN 0.539 nan 8.190 nan 0.000 0.468 384 K N 0.602 120.994 120.400 -0.013 0.000 2.211 384 K HA -0.183 4.137 4.320 0.001 0.000 0.204 384 K C 0.683 177.282 176.600 -0.002 0.000 1.047 384 K CA 2.096 58.379 56.287 -0.007 0.000 0.935 384 K CB -0.328 32.165 32.500 -0.013 0.000 0.728 384 K HN 0.508 nan 8.250 nan 0.000 0.452 385 D N 0.404 120.801 120.400 -0.006 0.000 2.788 385 D HA 0.116 4.756 4.640 0.001 0.000 0.289 385 D C 1.000 177.308 176.300 0.012 0.000 1.340 385 D CA -0.026 53.974 54.000 0.000 0.000 0.831 385 D CB 0.939 41.730 40.800 -0.014 0.000 1.103 385 D HN 0.391 nan 8.370 nan 0.000 0.476 386 G N 1.123 109.937 108.800 0.023 0.000 2.545 386 G HA2 -0.301 3.659 3.960 0.001 0.000 0.222 386 G HA3 -0.301 3.659 3.960 0.001 0.000 0.222 386 G C 1.229 176.156 174.900 0.045 0.000 1.126 386 G CA 0.788 45.914 45.100 0.043 0.000 0.754 386 G HN 0.239 nan 8.290 nan 0.000 0.583 387 D N -0.090 120.332 120.400 0.036 0.000 2.317 387 D HA -0.037 4.604 4.640 0.001 0.000 0.211 387 D C 0.675 177.007 176.300 0.053 0.000 0.966 387 D CA 0.338 54.362 54.000 0.039 0.000 0.876 387 D CB 0.035 40.853 40.800 0.031 0.000 0.927 387 D HN 0.199 nan 8.370 nan 0.000 0.519 388 N N 1.375 120.107 118.700 0.054 0.000 2.527 388 N HA 0.066 4.806 4.740 0.001 0.000 0.236 388 N C 1.446 177.004 175.510 0.080 0.000 0.999 388 N CA -0.244 52.852 53.050 0.077 0.000 0.935 388 N CB 0.928 39.459 38.487 0.074 0.000 1.132 388 N HN 0.057 nan 8.380 nan 0.000 0.511 389 I N 1.932 122.567 120.570 0.108 0.000 2.315 389 I HA -0.225 3.945 4.170 0.001 0.000 0.251 389 I C 1.646 177.835 176.117 0.120 0.000 1.125 389 I CA 1.179 62.544 61.300 0.109 0.000 1.392 389 I CB -0.377 37.699 38.000 0.126 0.000 1.065 389 I HN 0.392 nan 8.210 nan 0.000 0.424 390 Y N 1.619 121.937 120.300 0.030 0.000 2.176 390 Y HA -0.077 4.474 4.550 0.001 0.000 0.291 390 Y C 2.228 178.079 175.900 -0.080 0.000 1.122 390 Y CA 1.546 59.634 58.100 -0.020 0.000 1.128 390 Y CB -0.364 38.092 38.460 -0.007 0.000 1.005 390 Y HN 0.171 nan 8.280 nan 0.000 0.509 391 L N 1.656 122.708 121.223 -0.284 0.000 2.156 391 L HA -0.060 4.280 4.340 0.001 0.000 0.208 391 L C 2.703 179.418 176.870 -0.259 0.000 1.095 391 L CA 1.874 56.480 54.840 -0.390 0.000 0.770 391 L CB -0.815 41.170 42.059 -0.124 0.000 0.914 391 L HN 0.379 nan 8.230 nan 0.000 0.439 392 R N -0.295 120.124 120.500 -0.135 0.000 2.081 392 R HA -0.105 4.235 4.340 0.001 0.000 0.235 392 R C 2.018 178.249 176.300 -0.114 0.000 1.131 392 R CA 1.467 57.513 56.100 -0.090 0.000 0.960 392 R CB -1.020 29.262 30.300 -0.029 0.000 0.856 392 R HN 0.294 nan 8.270 nan 0.000 0.436 393 A N 1.757 124.498 122.820 -0.133 0.000 1.902 393 A HA -0.172 4.149 4.320 0.001 0.000 0.217 393 A C 2.222 179.693 177.584 -0.189 0.000 1.181 393 A CA 1.641 53.604 52.037 -0.123 0.000 0.623 393 A CB -0.487 18.470 19.000 -0.072 0.000 0.818 393 A HN 0.470 nan 8.150 nan 0.000 0.443 394 K N -0.343 119.841 120.400 -0.360 0.000 2.057 394 K HA -0.198 4.122 4.320 0.001 0.000 0.207 394 K C 1.764 178.239 176.600 -0.210 0.000 1.049 394 K CA 1.590 57.663 56.287 -0.356 0.000 0.931 394 K CB -0.224 31.904 32.500 -0.620 0.000 0.714 394 K HN 0.398 nan 8.250 nan 0.000 0.440 395 N N 0.951 119.536 118.700 -0.192 0.000 2.060 395 N HA -0.215 4.526 4.740 0.001 0.000 0.195 395 N C 1.662 177.124 175.510 -0.081 0.000 1.028 395 N CA 1.758 54.739 53.050 -0.115 0.000 0.861 395 N CB -0.632 37.797 38.487 -0.097 0.000 1.029 395 N HN 0.359 nan 8.380 nan 0.000 0.428 396 A N 0.468 123.240 122.820 -0.080 0.000 1.933 396 A HA 0.034 4.355 4.320 0.001 0.000 0.218 396 A C 2.317 179.878 177.584 -0.038 0.000 1.175 396 A CA 2.011 54.017 52.037 -0.052 0.000 0.628 396 A CB -0.815 18.158 19.000 -0.045 0.000 0.814 396 A HN 0.352 nan 8.150 nan 0.000 0.444 397 A N -0.250 122.541 122.820 -0.048 0.000 1.897 397 A HA 0.034 4.354 4.320 0.001 0.000 0.215 397 A C 2.101 179.672 177.584 -0.022 0.000 1.181 397 A CA 1.372 53.393 52.037 -0.027 0.000 0.620 397 A CB -0.487 18.495 19.000 -0.030 0.000 0.821 397 A HN 0.475 nan 8.150 nan 0.000 0.443 398 I N -0.836 119.711 120.570 -0.038 0.000 2.353 398 I HA -0.169 4.001 4.170 0.001 0.000 0.248 398 I C 2.491 178.598 176.117 -0.016 0.000 1.119 398 I CA 1.531 62.815 61.300 -0.027 0.000 1.417 398 I CB -0.237 37.740 38.000 -0.037 0.000 1.078 398 I HN 0.372 nan 8.210 nan 0.000 0.421 399 E N 0.764 120.952 120.200 -0.020 0.000 2.051 399 E HA -0.266 4.084 4.350 0.001 0.000 0.192 399 E C 2.281 178.886 176.600 0.008 0.000 0.991 399 E CA 1.593 57.988 56.400 -0.008 0.000 0.799 399 E CB -0.493 29.198 29.700 -0.016 0.000 0.748 399 E HN 0.489 nan 8.360 nan 0.000 0.449 400 C N -0.211 119.094 119.300 0.008 0.000 2.363 400 C HA -0.299 4.161 4.460 0.001 0.000 0.274 400 C C 2.856 177.864 174.990 0.030 0.000 1.183 400 C CA 1.492 60.526 59.018 0.026 0.000 1.771 400 C CB -1.367 26.386 27.740 0.023 0.000 2.059 400 C HN 0.711 nan 8.230 nan 0.000 0.455 401 C N 0.912 120.221 119.300 0.016 0.000 2.413 401 C HA -0.107 4.354 4.460 0.001 0.000 0.276 401 C C 2.487 177.484 174.990 0.011 0.000 1.248 401 C CA 1.551 60.575 59.018 0.010 0.000 1.742 401 C CB -1.756 25.985 27.740 0.002 0.000 2.017 401 C HN 0.727 nan 8.230 nan 0.000 0.481 402 N N 0.963 119.671 118.700 0.014 0.000 2.142 402 N HA -0.008 4.733 4.740 0.001 0.000 0.186 402 N C 1.553 177.084 175.510 0.036 0.000 1.023 402 N CA 1.190 54.250 53.050 0.017 0.000 0.852 402 N CB -0.422 38.073 38.487 0.014 0.000 0.998 402 N HN 0.512 nan 8.380 nan 0.000 0.424 403 I N 1.028 121.634 120.570 0.059 0.000 2.179 403 I HA -0.219 3.952 4.170 0.001 0.000 0.242 403 I C 1.776 177.971 176.117 0.130 0.000 1.088 403 I CA 0.768 62.143 61.300 0.124 0.000 1.357 403 I CB -0.183 37.900 38.000 0.138 0.000 1.051 403 I HN 0.027 nan 8.210 nan 0.000 0.409 404 I N 0.710 121.315 120.570 0.058 0.000 2.286 404 I HA -0.237 3.934 4.170 0.001 0.000 0.248 404 I C 2.426 178.479 176.117 -0.106 0.000 1.115 404 I CA 1.572 62.840 61.300 -0.052 0.000 1.392 404 I CB -1.347 36.642 38.000 -0.018 0.000 1.065 404 I HN 0.330 nan 8.210 nan 0.000 0.418 405 E N 0.819 120.992 120.200 -0.044 0.000 2.031 405 E HA -0.231 4.120 4.350 0.001 0.000 0.193 405 E C 2.111 178.683 176.600 -0.045 0.000 0.994 405 E CA 1.356 57.731 56.400 -0.043 0.000 0.800 405 E CB -0.057 29.632 29.700 -0.018 0.000 0.752 405 E HN 0.516 nan 8.360 nan 0.000 0.447 406 E N -0.185 120.006 120.200 -0.015 0.000 2.058 406 E HA -0.187 4.163 4.350 0.001 0.000 0.194 406 E C 2.168 178.759 176.600 -0.014 0.000 0.997 406 E CA 0.995 57.402 56.400 0.012 0.000 0.801 406 E CB -0.269 29.469 29.700 0.063 0.000 0.746 406 E HN 0.337 nan 8.360 nan 0.000 0.450 407 G N 1.059 109.780 108.800 -0.131 0.000 2.440 407 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 407 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 407 G C 1.686 176.450 174.900 -0.226 0.000 1.154 407 G CA 0.944 45.814 45.100 -0.383 0.000 0.767 407 G HN 0.364 nan 8.290 nan 0.000 0.552 408 A N 0.981 123.679 122.820 -0.203 0.000 1.972 408 A HA 0.299 4.619 4.320 0.001 0.000 0.219 408 A C 2.717 180.263 177.584 -0.064 0.000 1.169 408 A CA 2.140 54.106 52.037 -0.118 0.000 0.635 408 A CB -0.577 18.366 19.000 -0.096 0.000 0.810 408 A HN 0.806 nan 8.150 nan 0.000 0.446 409 A N -0.784 122.008 122.820 -0.046 0.000 2.119 409 A HA 0.365 4.686 4.320 0.001 0.000 0.216 409 A C 1.852 179.428 177.584 -0.013 0.000 1.152 409 A CA 1.419 53.442 52.037 -0.024 0.000 0.708 409 A CB -0.752 18.240 19.000 -0.013 0.000 0.805 409 A HN 0.618 nan 8.150 nan 0.000 0.460 410 G N -0.488 108.311 108.800 -0.002 0.000 3.348 410 G HA2 0.209 4.170 3.960 0.001 0.000 0.180 410 G HA3 0.209 4.170 3.960 0.001 0.000 0.180 410 G C 0.904 175.790 174.900 -0.023 0.000 1.915 410 G CA 0.114 45.223 45.100 0.015 0.000 0.937 410 G HN 0.288 nan 8.290 nan 0.000 0.564 411 K N -0.582 119.802 120.400 -0.026 0.000 2.358 411 K HA 0.237 4.558 4.320 0.001 0.000 0.197 411 K C 0.081 176.608 176.600 -0.122 0.000 1.025 411 K CA -0.472 55.702 56.287 -0.188 0.000 1.104 411 K CB 0.466 32.659 32.500 -0.512 0.000 0.855 411 K HN 0.135 nan 8.250 nan 0.000 0.531 412 L N 2.878 124.133 121.223 0.054 0.000 2.500 412 L HA 0.021 4.361 4.340 0.001 0.000 0.272 412 L C -0.044 176.816 176.870 -0.017 0.000 1.149 412 L CA 0.579 55.458 54.840 0.065 0.000 0.897 412 L CB 0.210 42.151 42.059 -0.196 0.000 1.178 412 L HN 0.045 nan 8.230 nan 0.000 0.473 413 E N 6.145 126.350 120.200 0.009 0.000 2.042 413 E HA 0.259 4.609 4.350 0.001 0.000 0.260 413 E C -1.085 175.516 176.600 0.000 0.000 0.975 413 E CA -0.418 55.977 56.400 -0.008 0.000 0.799 413 E CB 0.348 30.043 29.700 -0.009 0.000 1.131 413 E HN 0.659 nan 8.360 nan 0.000 0.423 414 L N 2.851 124.067 121.223 -0.011 0.000 2.375 414 L HA 0.258 4.599 4.340 0.001 0.000 0.271 414 L C 0.864 177.736 176.870 0.004 0.000 1.107 414 L CA -0.649 54.189 54.840 -0.003 0.000 0.806 414 L CB 1.434 43.485 42.059 -0.014 0.000 1.146 414 L HN 0.515 nan 8.230 nan 0.000 0.447 415 S N 2.025 117.736 115.700 0.017 0.000 2.600 415 S HA 0.170 4.640 4.470 0.001 0.000 0.265 415 S C 1.043 175.670 174.600 0.045 0.000 1.325 415 S CA -0.460 57.760 58.200 0.034 0.000 1.002 415 S CB 0.949 64.179 63.200 0.049 0.000 0.921 415 S HN 0.623 nan 8.310 nan 0.000 0.554 416 R N -0.418 120.114 120.500 0.054 0.000 2.105 416 R HA -0.058 4.282 4.340 0.001 0.000 0.239 416 R C 1.939 178.272 176.300 0.056 0.000 1.135 416 R CA 1.738 57.864 56.100 0.044 0.000 0.967 416 R CB -0.525 29.802 30.300 0.045 0.000 0.861 416 R HN 0.757 nan 8.270 nan 0.000 0.442 417 F N 1.777 121.710 119.950 -0.028 0.000 2.102 417 F HA -0.177 4.350 4.527 0.001 0.000 0.298 417 F C 2.037 177.822 175.800 -0.026 0.000 1.105 417 F CA 1.614 59.597 58.000 -0.028 0.000 1.239 417 F CB 0.100 39.079 39.000 -0.036 0.000 0.991 417 F HN -0.015 nan 8.300 nan 0.000 0.474 418 E N -0.860 119.403 120.200 0.105 0.000 2.110 418 E HA -0.182 4.169 4.350 0.001 0.000 0.193 418 E C 2.064 178.638 176.600 -0.044 0.000 0.988 418 E CA 1.738 58.158 56.400 0.034 0.000 0.804 418 E CB -0.331 29.401 29.700 0.053 0.000 0.745 418 E HN 0.352 nan 8.360 nan 0.000 0.458 419 T N 0.999 115.527 114.554 -0.044 0.000 2.746 419 T HA -0.174 4.177 4.350 0.001 0.000 0.267 419 T C 1.841 176.487 174.700 -0.090 0.000 1.039 419 T CA 1.552 63.619 62.100 -0.055 0.000 1.142 419 T CB -0.082 68.763 68.868 -0.039 0.000 0.866 419 T HN -0.037 nan 8.240 nan 0.000 0.444 420 K N 1.613 121.924 120.400 -0.147 0.000 2.007 420 K HA 0.204 4.525 4.320 0.001 0.000 0.206 420 K C 2.353 178.818 176.600 -0.225 0.000 1.047 420 K CA 1.280 57.450 56.287 -0.194 0.000 0.937 420 K CB -0.851 31.495 32.500 -0.257 0.000 0.718 420 K HN 0.204 nan 8.250 nan 0.000 0.438 421 A N 0.770 123.398 122.820 -0.319 0.000 1.948 421 A HA -0.179 4.142 4.320 0.001 0.000 0.220 421 A C 2.162 179.682 177.584 -0.107 0.000 1.177 421 A CA 1.890 53.789 52.037 -0.230 0.000 0.636 421 A CB -0.784 18.089 19.000 -0.211 0.000 0.815 421 A HN 0.387 nan 8.150 nan 0.000 0.449 422 L N -0.558 120.616 121.223 -0.080 0.000 2.027 422 L HA 0.004 4.344 4.340 0.001 0.000 0.206 422 L C 2.701 179.545 176.870 -0.042 0.000 1.074 422 L CA 2.165 56.980 54.840 -0.042 0.000 0.745 422 L CB -0.686 41.355 42.059 -0.031 0.000 0.898 422 L HN 0.322 nan 8.230 nan 0.000 0.433 423 A N -0.592 122.194 122.820 -0.056 0.000 1.908 423 A HA -0.237 4.083 4.320 0.001 0.000 0.218 423 A C 1.983 179.542 177.584 -0.042 0.000 1.181 423 A CA 1.944 53.954 52.037 -0.045 0.000 0.627 423 A CB -0.945 18.025 19.000 -0.050 0.000 0.818 423 A HN 0.552 nan 8.150 nan 0.000 0.445 424 D N 0.153 120.517 120.400 -0.059 0.000 2.123 424 D HA -0.111 4.530 4.640 0.001 0.000 0.196 424 D C 2.203 178.489 176.300 -0.023 0.000 0.992 424 D CA 1.716 55.688 54.000 -0.046 0.000 0.833 424 D CB -0.473 40.286 40.800 -0.068 0.000 0.954 424 D HN 0.448 nan 8.370 nan 0.000 0.455 425 A N 0.754 123.562 122.820 -0.021 0.000 1.898 425 A HA -0.168 4.152 4.320 0.001 0.000 0.216 425 A C 2.070 179.658 177.584 0.006 0.000 1.181 425 A CA 1.436 53.474 52.037 0.001 0.000 0.620 425 A CB -0.401 18.602 19.000 0.004 0.000 0.819 425 A HN 0.108 nan 8.150 nan 0.000 0.442 426 K N -0.136 120.263 120.400 -0.003 0.000 2.032 426 K HA -0.152 4.169 4.320 0.001 0.000 0.209 426 K C 2.205 178.807 176.600 0.002 0.000 1.048 426 K CA 1.355 57.641 56.287 -0.002 0.000 0.927 426 K CB -0.353 32.143 32.500 -0.008 0.000 0.712 426 K HN 0.362 nan 8.250 nan 0.000 0.441 427 A N 1.129 123.949 122.820 -0.001 0.000 1.883 427 A HA -0.143 4.177 4.320 0.001 0.000 0.217 427 A C 2.345 179.939 177.584 0.017 0.000 1.186 427 A CA 2.083 54.123 52.037 0.004 0.000 0.624 427 A CB -0.836 18.162 19.000 -0.003 0.000 0.822 427 A HN 0.501 nan 8.150 nan 0.000 0.444 428 A N -0.467 122.366 122.820 0.022 0.000 1.908 428 A HA -0.083 4.237 4.320 0.001 0.000 0.218 428 A C 2.174 179.793 177.584 0.059 0.000 1.181 428 A CA 1.658 53.721 52.037 0.043 0.000 0.627 428 A CB -0.583 18.446 19.000 0.049 0.000 0.818 428 A HN 0.485 nan 8.150 nan 0.000 0.445 429 L N -0.617 120.631 121.223 0.042 0.000 2.109 429 L HA -0.122 4.218 4.340 0.001 0.000 0.207 429 L C 2.489 179.374 176.870 0.024 0.000 1.086 429 L CA 1.153 56.013 54.840 0.034 0.000 0.760 429 L CB -0.457 41.607 42.059 0.008 0.000 0.910 429 L HN 0.428 nan 8.230 nan 0.000 0.437 430 E N 0.396 120.607 120.200 0.018 0.000 2.204 430 E HA -0.144 4.207 4.350 0.001 0.000 0.194 430 E C 2.131 178.748 176.600 0.029 0.000 0.989 430 E CA 1.099 57.508 56.400 0.014 0.000 0.824 430 E CB -0.076 29.629 29.700 0.008 0.000 0.756 430 E HN 0.481 nan 8.360 nan 0.000 0.477 431 A N 1.236 124.080 122.820 0.041 0.000 2.167 431 A HA 0.043 4.363 4.320 0.001 0.000 0.214 431 A C 1.290 178.919 177.584 0.075 0.000 1.151 431 A CA 0.158 52.224 52.037 0.049 0.000 0.735 431 A CB -0.244 18.782 19.000 0.045 0.000 0.802 431 A HN 0.059 nan 8.150 nan 0.000 0.467 432 L N 1.380 122.662 121.223 0.098 0.000 2.417 432 L HA 0.249 4.590 4.340 0.001 0.000 0.268 432 L C -1.935 175.023 176.870 0.147 0.000 1.158 432 L CA -1.944 52.993 54.840 0.162 0.000 0.819 432 L CB 0.479 42.666 42.059 0.213 0.000 1.112 432 L HN 0.126 nan 8.230 nan 0.000 0.458 433 P HA 0.055 nan 4.420 nan 0.000 0.271 433 P C -0.475 176.946 177.300 0.203 0.000 1.216 433 P CA -0.299 62.888 63.100 0.146 0.000 0.771 433 P CB 0.961 32.735 31.700 0.123 0.000 0.864 434 D N 0.399 120.884 120.400 0.142 0.000 2.182 434 D HA -0.153 4.487 4.640 0.001 0.000 0.201 434 D C 0.440 176.885 176.300 0.241 0.000 0.986 434 D CA 1.391 55.483 54.000 0.154 0.000 0.847 434 D CB -0.581 40.263 40.800 0.074 0.000 0.942 434 D HN 0.554 nan 8.370 nan 0.000 0.467 435 D N -0.341 120.157 120.400 0.163 0.000 2.401 435 D HA -0.026 4.614 4.640 0.001 0.000 0.254 435 D C 1.321 177.658 176.300 0.061 0.000 1.192 435 D CA -0.002 54.066 54.000 0.113 0.000 0.885 435 D CB 0.592 41.428 40.800 0.061 0.000 1.147 435 D HN -0.072 nan 8.370 nan 0.000 0.478 436 M N 3.376 123.021 119.600 0.075 0.000 2.086 436 M HA -0.194 4.286 4.480 0.001 0.000 0.261 436 M C 0.813 177.060 176.300 -0.088 0.000 1.067 436 M CA 1.621 56.878 55.300 -0.071 0.000 1.116 436 M CB 0.074 32.744 32.600 0.116 0.000 1.348 436 M HN 0.442 nan 8.290 nan 0.000 0.407 437 D N 0.488 120.875 120.400 -0.022 0.000 2.123 437 D HA -0.195 4.446 4.640 0.001 0.000 0.196 437 D C 1.941 178.204 176.300 -0.061 0.000 0.992 437 D CA 1.048 55.027 54.000 -0.034 0.000 0.833 437 D CB -0.464 40.324 40.800 -0.019 0.000 0.954 437 D HN 0.320 nan 8.370 nan 0.000 0.455 438 K N 0.192 120.565 120.400 -0.044 0.000 2.020 438 K HA -0.164 4.157 4.320 0.001 0.000 0.212 438 K C 2.212 178.767 176.600 -0.074 0.000 1.050 438 K CA 0.805 57.065 56.287 -0.046 0.000 0.929 438 K CB -0.732 31.764 32.500 -0.006 0.000 0.714 438 K HN 0.178 nan 8.250 nan 0.000 0.443 439 F N 1.491 121.280 119.950 -0.269 0.000 2.075 439 F HA -0.247 4.280 4.527 0.001 0.000 0.297 439 F C 2.291 177.911 175.800 -0.300 0.000 1.113 439 F CA 1.517 59.310 58.000 -0.345 0.000 1.218 439 F CB -0.206 38.351 39.000 -0.738 0.000 0.984 439 F HN -0.026 nan 8.300 nan 0.000 0.472 440 M N 0.170 119.688 119.600 -0.138 0.000 2.106 440 M HA -0.254 4.227 4.480 0.001 0.000 0.259 440 M C 1.939 178.077 176.300 -0.271 0.000 1.068 440 M CA 2.094 57.318 55.300 -0.126 0.000 1.100 440 M CB -1.506 31.087 32.600 -0.011 0.000 1.351 440 M HN 0.272 nan 8.290 nan 0.000 0.404 441 D N 0.145 120.405 120.400 -0.233 0.000 2.149 441 D HA -0.138 4.503 4.640 0.001 0.000 0.201 441 D C 1.397 177.543 176.300 -0.256 0.000 0.972 441 D CA 1.082 54.952 54.000 -0.218 0.000 0.835 441 D CB 0.093 40.800 40.800 -0.155 0.000 0.966 441 D HN 0.173 nan 8.370 nan 0.000 0.476 442 D N -0.705 119.514 120.400 -0.301 0.000 2.104 442 D HA -0.142 4.498 4.640 0.001 0.000 0.194 442 D C 2.168 178.184 176.300 -0.473 0.000 0.994 442 D CA 0.860 54.659 54.000 -0.335 0.000 0.830 442 D CB -0.563 40.054 40.800 -0.306 0.000 0.959 442 D HN 0.311 nan 8.370 nan 0.000 0.452 443 C N 0.452 119.321 119.300 -0.718 0.000 2.440 443 C HA 0.019 4.479 4.460 0.001 0.000 0.278 443 C C 2.809 177.469 174.990 -0.550 0.000 1.295 443 C CA -0.209 58.272 59.018 -0.895 0.000 1.738 443 C CB -0.965 25.701 27.740 -1.790 0.000 1.987 443 C HN 0.383 nan 8.230 nan 0.000 0.492 444 L N 1.271 122.283 121.223 -0.351 0.000 2.013 444 L HA -0.224 4.116 4.340 0.001 0.000 0.212 444 L C 2.937 179.816 176.870 0.015 0.000 1.073 444 L CA 2.560 57.419 54.840 0.031 0.000 0.753 444 L CB -0.678 41.361 42.059 -0.034 0.000 0.890 444 L HN 0.595 nan 8.230 nan 0.000 0.432 445 T N -3.091 111.387 114.554 -0.126 0.000 2.896 445 T HA -0.232 4.118 4.350 0.001 0.000 0.263 445 T C 1.916 176.518 174.700 -0.163 0.000 1.050 445 T CA 1.232 63.266 62.100 -0.111 0.000 1.140 445 T CB -0.216 68.581 68.868 -0.120 0.000 0.877 445 T HN 0.304 nan 8.240 nan 0.000 0.457 446 K N -0.215 119.995 120.400 -0.317 0.000 2.026 446 K HA -0.141 4.179 4.320 0.001 0.000 0.208 446 K C 1.924 178.215 176.600 -0.514 0.000 1.048 446 K CA 1.546 57.540 56.287 -0.489 0.000 0.929 446 K CB -0.324 31.720 32.500 -0.760 0.000 0.713 446 K HN 0.483 nan 8.250 nan 0.000 0.439 447 Y N 0.795 121.023 120.300 -0.120 0.000 2.475 447 Y HA 0.066 4.616 4.550 0.001 0.000 0.289 447 Y C 2.188 178.177 175.900 0.149 0.000 1.121 447 Y CA 0.560 58.589 58.100 -0.117 0.000 1.257 447 Y CB -0.031 38.229 38.460 -0.334 0.000 1.026 447 Y HN 0.020 nan 8.280 nan 0.000 0.555 448 K N -0.212 120.404 120.400 0.358 0.000 2.057 448 K HA -0.191 4.130 4.320 0.001 0.000 0.207 448 K C 2.535 179.189 176.600 0.091 0.000 1.049 448 K CA 1.510 57.955 56.287 0.263 0.000 0.931 448 K CB -0.215 32.358 32.500 0.122 0.000 0.714 448 K HN 0.223 nan 8.250 nan 0.000 0.440 449 S N 0.653 116.357 115.700 0.005 0.000 2.357 449 S HA -0.123 4.347 4.470 0.001 0.000 0.221 449 S C 1.638 176.206 174.600 -0.053 0.000 1.031 449 S CA 1.261 59.437 58.200 -0.040 0.000 0.982 449 S CB -0.035 63.117 63.200 -0.079 0.000 0.853 449 S HN 0.291 nan 8.310 nan 0.000 0.458 450 E N -0.238 119.899 120.200 -0.105 0.000 2.299 450 E HA 0.106 4.457 4.350 0.001 0.000 0.193 450 E C -0.435 175.997 176.600 -0.282 0.000 0.998 450 E CA 0.344 56.632 56.400 -0.187 0.000 0.851 450 E CB 0.574 30.116 29.700 -0.264 0.000 0.795 450 E HN 0.296 nan 8.360 nan 0.000 0.492 451 V N 2.244 122.062 119.914 -0.160 0.000 2.340 451 V HA 0.112 4.233 4.120 0.001 0.000 0.277 451 V C 0.628 176.761 176.094 0.065 0.000 1.017 451 V CA -0.552 61.680 62.300 -0.113 0.000 0.820 451 V CB 1.384 33.125 31.823 -0.137 0.000 1.028 451 V HN -0.035 nan 8.190 nan 0.000 0.436 452 K N 2.538 122.967 120.400 0.049 0.000 2.152 452 K HA -0.116 4.205 4.320 0.001 0.000 0.206 452 K C 1.943 178.586 176.600 0.071 0.000 1.048 452 K CA 1.622 57.945 56.287 0.059 0.000 0.933 452 K CB -0.174 32.360 32.500 0.058 0.000 0.721 452 K HN 0.772 nan 8.250 nan 0.000 0.447 453 V N -1.666 118.328 119.914 0.133 0.000 3.217 453 V HA 0.053 4.174 4.120 0.001 0.000 0.264 453 V C 0.966 177.166 176.094 0.177 0.000 1.135 453 V CA -0.095 62.311 62.300 0.176 0.000 1.142 453 V CB -1.069 30.906 31.823 0.253 0.000 0.754 453 V HN -0.000 nan 8.190 nan 0.000 0.484 454 F N 3.655 123.622 119.950 0.029 0.000 2.571 454 F HA 0.300 4.828 4.527 0.001 0.000 0.390 454 F C 0.535 176.341 175.800 0.010 0.000 1.043 454 F CA -0.531 57.507 58.000 0.063 0.000 1.164 454 F CB -0.039 39.018 39.000 0.095 0.000 1.049 454 F HN 0.058 nan 8.300 nan 0.000 0.552 455 K N 8.838 129.086 120.400 -0.253 0.000 2.530 455 K HA 0.242 4.563 4.320 0.001 0.000 0.230 455 K C -2.076 174.260 176.600 -0.440 0.000 1.002 455 K CA -1.605 54.443 56.287 -0.397 0.000 1.014 455 K CB 1.345 33.670 32.500 -0.292 0.000 1.286 455 K HN 0.282 nan 8.250 nan 0.000 0.480 456 P HA -0.252 nan 4.420 nan 0.000 0.217 456 P C 1.175 178.439 177.300 -0.061 0.000 1.148 456 P CA 1.260 64.218 63.100 -0.237 0.000 0.828 456 P CB 0.317 31.946 31.700 -0.119 0.000 0.783 457 E N -0.772 119.344 120.200 -0.141 0.000 2.333 457 E HA -0.211 4.139 4.350 0.001 0.000 0.198 457 E C 1.200 177.644 176.600 -0.260 0.000 1.007 457 E CA 0.979 57.290 56.400 -0.148 0.000 0.845 457 E CB -1.120 28.503 29.700 -0.128 0.000 0.766 457 E HN 0.269 nan 8.360 nan 0.000 0.507 458 N N 0.264 118.739 118.700 -0.374 0.000 2.443 458 N HA -0.127 4.613 4.740 0.001 0.000 0.184 458 N C 0.175 175.102 175.510 -0.971 0.000 1.037 458 N CA 0.934 53.585 53.050 -0.664 0.000 0.896 458 N CB -0.097 37.912 38.487 -0.797 0.000 0.959 458 N HN 0.400 nan 8.380 nan 0.000 0.442 459 Y N -1.120 118.957 120.300 -0.372 0.000 2.706 459 Y HA 0.375 4.925 4.550 0.001 0.000 0.255 459 Y C 1.305 176.725 175.900 -0.800 0.000 1.163 459 Y CA -0.495 57.234 58.100 -0.620 0.000 1.174 459 Y CB 0.253 38.223 38.460 -0.817 0.000 1.200 459 Y HN -0.081 nan 8.280 nan 0.000 0.544 460 G N 0.486 109.059 108.800 -0.377 0.000 2.273 460 G HA2 -0.303 3.657 3.960 0.001 0.000 0.280 460 G HA3 -0.303 3.657 3.960 0.001 0.000 0.280 460 G C -0.127 174.786 174.900 0.022 0.000 1.047 460 G CA 0.082 45.075 45.100 -0.178 0.000 0.869 460 G HN 0.430 nan 8.290 nan 0.000 0.502 461 F N 0.000 119.969 119.950 0.031 0.000 2.286 461 F HA 0.000 4.528 4.527 0.001 0.000 0.279 461 F CA 0.000 58.019 58.000 0.032 0.000 1.383 461 F CB 0.000 39.044 39.000 0.074 0.000 1.145 461 F HN 0.000 nan 8.300 nan 0.000 0.574